From sacha at cermm.concordia.ca Wed Dec 1 20:27:09 2004 From: sacha at cermm.concordia.ca (sacha at cermm.concordia.ca) Date: Wed, 1 Dec 2004 14:27:09 -0500 (EST) Subject: [CPMD-list] troubles downloading v3.9 In-Reply-To: <200412011100.MAA34414@cpmd.org> Message-ID: Hi, Would anyone, please tell me what should I type as user name (my e-mail address doesn't work) in order to download CPMDv3.9 ? The only possible problem would be the browser I am using (Firefox), is it really because I am still not able to download the last release even if I use Internet Explorer? Thank you in advance, Sacha From cur at zurich.ibm.com Wed Dec 1 19:38:21 2004 From: cur at zurich.ibm.com (Alessandro Curioni) Date: Wed, 1 Dec 2004 19:38:21 +0100 Subject: [CPMD-list] troubles downloading v3.9 In-Reply-To: Message-ID: Yes - should have received an user-id and password in a separate note - I will check - if something went wrong - Regards, Alessandro CURIONI, PhD Research Staff Member Computational Biochemistry and Material Science group IBM Research Division - Zurich Research Laboratory Saumerstrasse 4 8003 Rueschlikon - Switzerland e-mail: cur at zurich.ibm.com www: www.zurich.ibm.com Tel: +41-1-7248633 Fax: +41-1-7248958 From wolfi at mittelerde.physik.uni-konstanz.de Wed Dec 1 20:35:36 2004 From: wolfi at mittelerde.physik.uni-konstanz.de (Wolfram Quester) Date: Wed, 1 Dec 2004 20:35:36 +0100 Subject: [CPMD-list] Au pseudopotentials In-Reply-To: References: Message-ID: <20041201193535.GA3516@halley.zuhause> Hi alltogether! While we are at the topic of pseudopotentials, I'd like to add a question, too. I'm a newbie in the field, so I'm still trying and experimenting with cpmd. At the moment I try to simulate Si-Clusters using the PSP Si_MT_PBE.psp contained in pseudo_ext.tar.gz available at www.cpmd.org. I was told that I should be able to read the LMAX= parameter from that file. But I don't know how and I did not see a not how the PSP was created. Could you please point me in the right direction to search? I tried LMAX=D which seems to be the right thing from my understanding, and I get more or less bond lengths, but bad values for the VDE. If I use LMAX=P as a shot in the dark, the agrrement with literature for VDE becomes better, but the bonding lengths are worse. The info-part of the PSP is &INFO ============================================================ | Pseudopotential Report | ------------------------------------------------------------ | Atomic Symbol : SI | | Atomic Number : 14 | | Number of core states : 3 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | Slater exchange : 0.6667 | | LDA correlation : Ceperley-Alder | | Exchange GC : Perdew-Burke-Ernzerhof | | Correlation GC : Perdew-Burke-Ernzerhof | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 6.0000 | | 3 S 2.0000 | | 3 P 2.0000 | | Full Potential Total Energy = -289.201384 | | Trouiller-Martins normconserving PP | | n l rc energy | | 3 S 1.9000 -0.39594 | | 3 P 2.1000 -0.15055 | | 3 D 2.1000 -0.15055 | | Number of Mesh Points : 664 | | Pseudoatom Total Energy = -3.737242 | ============================================================ &END Thanks for your help, Wolfi -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/pgp-signature Size: 189 bytes Desc: Digital signature Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041201/6042676e/attachment.pgp From bohr123 at 163.com Thu Dec 2 02:10:29 2004 From: bohr123 at 163.com (=?gb2312?B?sqi2+w==?=) Date: Thu, 2 Dec 2004 09:10:29 +0800 (CST) Subject: [CPMD-list] subject Message-ID: <41AE6B85.00002B.23652@m222.163.com> help -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041202/92b90c3e/attachment.html From piana at power.curtin.edu.au Thu Dec 2 04:51:17 2004 From: piana at power.curtin.edu.au (Stefano Piana) Date: Thu, 02 Dec 2004 11:51:17 +0800 Subject: [CPMD-list] Optimization with k-points Message-ID: <41AE9135.80606@power.curtin.edu.au> Just a quick question. Is it possible to optimize the lattice parameters with K-POINTS? I tried with steepest descent cell but seems not to be implemented. If I try with molecular dynamics it looks for a restart file even if I put no RESTART keyworkd in the input. If I try to generate a restart file with a single point wavefunction optimization it is not able to use it as it gives me an error like "wrong density" or somethig like this. I am a bit stuck... Stefano From Ari.P.Seitsonen at iki.fi Thu Dec 2 08:39:33 2004 From: Ari.P.Seitsonen at iki.fi (Ari P Seitsonen) Date: Thu, 2 Dec 2004 08:39:33 +0100 (CET) Subject: [CPMD-list] Optimization with k-points In-Reply-To: <41AE9135.80606@power.curtin.edu.au> References: <41AE9135.80606@power.curtin.edu.au> Message-ID: Dear Stefano, No, it is not possible to optimise the cell with k points, the stress tensor has not been implemented in the general case, only for the Gamma point. Keyword 'MOLECULAR DYNAMICS' should always require a previous calculation (irrespective of k points or Gamma-only), however sometimes it is possible to get around this (with 'QUENCH BO'...). Did you mean that you get the error message when you try to optimise the unit cell with k points, or in general? Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstrasse 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland On Thu, 2 Dec 2004, Stefano Piana wrote: > Just a quick question. > Is it possible to optimize the lattice parameters with K-POINTS? > I tried with steepest descent cell but seems not to be implemented. > If I try with molecular dynamics it looks for a restart file even if I > put no RESTART keyworkd in the input. If I try to generate a restart > file with a single point wavefunction optimization it is not able to use > it as it gives me an error like "wrong density" or somethig like this. I > am a bit stuck... > > > Stefano > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From D.Curulla.Ferre at TUE.NL Thu Dec 2 10:10:07 2004 From: D.Curulla.Ferre at TUE.NL (Curulla Ferre, D.) Date: Thu, 2 Dec 2004 10:10:07 +0100 Subject: [CPMD-list] I have not received yet my username and password Message-ID: Hi, I have applied several times for a license to use CPMD, but I have not received yet any reply. Can somebody help me? Thank-you very much, Daniel Curulla ========================= Dr. D. Curulla Ferre Technische Universiteit Eindhoven Den Dolech 2, 5600 MB Eindhoven The Netherlands Tel. +31 40 247 4997 Fax +31 40 247 3481 ========================= -----Original Message----- From: cpmd-list-bounces at cpmd.org on behalf of Alessandro Curioni Sent: Wed 12/1/2004 7:38 PM To: sacha at cermm.concordia.ca Cc: cpmd-list at cpmd.org; cpmd-list-bounces at cpmd.org Subject: Re: [CPMD-list] troubles downloading v3.9 Yes - should have received an user-id and password in a separate note - I will check - if something went wrong - Regards, Alessandro CURIONI, PhD Research Staff Member Computational Biochemistry and Material Science group IBM Research Division - Zurich Research Laboratory Saumerstrasse 4 8003 Rueschlikon - Switzerland e-mail: cur at zurich.ibm.com www: www.zurich.ibm.com Tel: +41-1-7248633 Fax: +41-1-7248958 _______________________________________________ CPMD-list mailing list CPMD-list at cpmd.org http://cpmd.org/mailman/listinfo/cpmd-list From wolfi at mittelerde.physik.uni-konstanz.de Fri Dec 3 11:36:15 2004 From: wolfi at mittelerde.physik.uni-konstanz.de (Wolfram Quester) Date: Fri, 3 Dec 2004 11:36:15 +0100 Subject: [CPMD-list] Clearification in the manual In-Reply-To: References: <20040527135833.GB1863@halley.zuhause> Message-ID: <20041203103615.GA11439@halley.zuhause> Dear Juerg, long time ago we wrote: On Mon, May 31, 2004 at 10:48:26AM +0200, Juerg Hutter wrote: > Dear Wolfram > > thanks a lot for your suggestions for the manual. > We will make the changes you suggested in the next version. > [...snip...] > > > On Thu, 27 May 2004, Wolfram Quester wrote: > > > Dear Authors of CPMD! > > > > I am new to CPMD and some time ago, I took one of the examples and > > started to create an own input file. I wanted to calculate Mullican > > population analysis and created a &PROP ... END section in my input > > file. But that section was ignored. > > After some googling and reading I found out, that this section is only > > evaluated if the PROPERTIES keyword is present in the &CPMD ... END > > section. > > I think it would be nice if there was a hint for that in the manual, > > e.g. on page 9 in section 7 "Input Sections", or on page 15 in the > > beginning of section 8.2.6, like > > > > &PROP ... &END <-> Calculation of properties > > This section is only evaluated if the PROPERTIES keyword is present > > in the &CPMD ... END section. > > This was shortly before 3.9.1 was released, probably to short to make it into the release. Now I had a look at the mannal after a long time and thought that I could prepare a patch to simplify things for you. The patch is attached and fixes additionally two or three typos and changes the use of quotation marks in one section according to type setting rules. Thanks for consideration, Wolfi -------------- next part -------------- --- SOURCE/manual.tex.orig 2004-12-01 20:53:16.000000000 +0100 +++ SOURCE/manual.tex 2004-12-02 11:11:05.000000000 +0100 @@ -673,12 +673,14 @@ \\ \> \&ATOMS ... \> \&END \> $\leftrightarrow$ \> Atoms and Pseudopotentials\\ +\> Section \ref{S_Pseudopotentials} explains the usage of Pseudopotentials in more detail.\\ \\ \> \&DFT ... \> \&END \> $\leftrightarrow$ \> Exchange and Correlation Functional\\ \\ \> \&PROP ... \> \&END \> $\leftrightarrow$ \> Calculation of properties\\ +\> This section is only evaluated if the \refkeyword{PROPERTIES} keyword is given in the \&CPMD section.\\ \\ \> \&BASIS ... \> \&END \> $\leftrightarrow$ \> Basis sets for properties or initial guess\\ @@ -935,6 +937,11 @@ % \subsubsection[\&ATOMS ... \&END]{\&ATOMS $\ldots$ \&END} % +This section also contains information on the pseudopotentials to be used. See +section \ref{S_Pseudopotentials} for more details on this. +%The following \options gives proper indentation, but it is a bad solution + +\options{}{}{} \refkeyword{ATOMIC CHARGES}\options{}{}{} \refkeyword{CHANGE BONDS}\options{}{}{} \refkeyword{CONFINEMENT POTENTIAL}\options{}{}{} @@ -969,11 +976,16 @@ % \subsubsection[\&PROP ... \&END]{\&PROP $\ldots$ \&END} % +The keyword \refkeyword{PROPERTIES} has to be present in the \&CPMD-section of +the input-file if this section shall be evaluated. +%The following \options gives proper indentation, but it is a bad solution + +\options{}{}{} \refkeyword{CHARGES}\options{}{}{} \refkeyword{CONDUCTIVITY}\options{}{}{} \refkeyword{CUBECENTER}\options{}{}{} \refkeyword{CUBEFILE}\options{\{ORBITALS,DENSITY\}}{[HALFMESH]}{} -\refkeyword{DIPOLE MOMENT}\options{\{BERRY,RS \}}{}{} +\refkeyword{DIPOLE MOMENT}\options{\{BERRY,RS\}}{}{} \refkeyword{EXCITED DIPOLE}\options{}{}{} \refkeyword{LDOS}\options{}{}{} \refkeyword{LOCALIZE}\options{}{}{} @@ -1306,7 +1318,7 @@ FUNCTIONAL keyword, since, in this functional form, both the occupation numbers $f_i$ and the empty/partially occupied states are taken properly into account. - This calculation is executed wihen the keyword PROPERTIES is + This calculation is executed when the keyword PROPERTIES is used in the section \&CPMD ... \&END. In the section \&PROP ... \&END the keyword CONDUCTIVITY must be present and the interval interval $\Delta \omega$ for the calculation of the spectrum @@ -3493,7 +3505,7 @@ The general format for entering the pseudo potentials in the input file is: \begin{itemize} \item The input for a {\bf new atom type} is started - with a "{\bf *}" in the first column. This line further contains: + with a ``{\bf *}'' in the first column. This line further contains: \begin{itemize} \item the {\bf file name} ({\sl ECPNAME}) where to find the {\bf pseudopotential} @@ -3505,7 +3517,7 @@ specifies the method to be used for the calculation of the {\bf nonlocal parts} of the {\bf pseudopotential}. It can be omitted for Vanderbilt pseudopotentials - and Stefan Goedecker's pseudopotentials. For seni-local + and Stefan Goedecker's pseudopotentials. For semi-local pseudopotentials the default is Gauss-Hermite integration with 20 special points. The number of integration points can be changed using {\bf GAUSS-HERMITE=xx}. @@ -3522,7 +3534,7 @@ file from Vanderbilts atomic code. \\ {\bf FORMATTED} indicates the formatted version of the Vanderbilt pseudopotential files after a conversion with - the program 'reform.f' from the + the program `reform.f' from the Vanderbilt atomic code package (see Section 1.1) \\ For Vanderbilt pseudopotentials the option NLCC is ignored. The nonlinear core correction will always be used if the @@ -3552,15 +3564,15 @@ can be given in two different styles: \begin{itemize} \item[-] You can specify the maximum $l$ - quantum number with - "{\bf LMAX}=$l$" where $l$ is S, P or D. \\ + ``{\bf LMAX}=$l$'' where $l$ is S, P or D. \\ If this is the only input, the program assumes that LMAX is the local potential (LOC). \\ - You can use another local function by specifying "{\bf LOC}=$l$".\\ + You can use another local function by specifying ``{\bf LOC}=$l$''.\\ In addition it is possible to assign the local potential to a - further potential with "{\bf SKIP}=$l$". + further potential with ``{\bf SKIP}=$l$''. \item[-] Alternatively you can specify these three angular quantum numbers by their numerical values (S=0, P=1, D=2) in the - order "LMAX LOC SKIP".\\ + order ``LMAX LOC SKIP''.\\ If values for LOC and SKIP are provided outside the range 0 - LMAX the program uses the default. \end{itemize} @@ -6756,7 +6768,7 @@ \faqquestion{gaussianbasis} I want to to run CPMD with basis sets equivalent to Gaussian -6-31+G(d) and 6-311+G(2d,p). How do i set up the \&BASIS section? +6-31+G(d) and 6-311+G(2d,p). How do I set up the \&BASIS section? \faqanswer You should be able to construct -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/pgp-signature Size: 189 bytes Desc: Digital signature Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041203/c112d35e/attachment.pgp From Davide.Provasi at mi.infn.it Fri Dec 3 12:33:42 2004 From: Davide.Provasi at mi.infn.it (Davide.Provasi at mi.infn.it) Date: Fri, 3 Dec 2004 12:33:42 +0100 (CET) Subject: [CPMD-list] CPMD2CUBE IFC Message-ID: <2971.193.205.78.74.1102073622.squirrel@193.205.78.74> dear cpmd users, I am trying to compile and use cpmd2cube on a linux xeon cluster with ifc. the compilation terminates successfully but the resulting executable gives a strange seg fault error on the gsort call. has anyone experienced the same problem? thank you in advance Davide From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Fri Dec 3 12:45:14 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Fri, 3 Dec 2004 12:45:14 +0100 (CET) Subject: [CPMD-list] Clearification in the manual In-Reply-To: <20041203103615.GA11439@halley.zuhause> Message-ID: On Fri, 3 Dec 2004, Wolfram Quester wrote: dear wolfram, thanks for the updates. i am currently working on updating the manual for the next release, so i will see to it, that it gets included this time. if anybody else has suggestions, changes, comments, etc. please send me your patches, texts, notes as soon as possible and i will try to include as much as possible. thanks in advance, axel kohlmeyer. WF> Dear Juerg, WF> WF> long time ago we wrote: WF> On Mon, May 31, 2004 at 10:48:26AM +0200, Juerg Hutter wrote: WF> > Dear Wolfram WF> > WF> > thanks a lot for your suggestions for the manual. WF> > We will make the changes you suggested in the next version. WF> > WF> [...snip...] WF> > WF> > WF> > On Thu, 27 May 2004, Wolfram Quester wrote: WF> > WF> > > Dear Authors of CPMD! WF> > > WF> > > I am new to CPMD and some time ago, I took one of the examples and WF> > > started to create an own input file. I wanted to calculate Mullican WF> > > population analysis and created a &PROP ... END section in my input WF> > > file. But that section was ignored. WF> > > After some googling and reading I found out, that this section is only WF> > > evaluated if the PROPERTIES keyword is present in the &CPMD ... END WF> > > section. WF> > > I think it would be nice if there was a hint for that in the manual, WF> > > e.g. on page 9 in section 7 "Input Sections", or on page 15 in the WF> > > beginning of section 8.2.6, like WF> > > WF> > > &PROP ... &END <-> Calculation of properties WF> > > This section is only evaluated if the PROPERTIES keyword is present WF> > > in the &CPMD ... END section. WF> > > WF> WF> This was shortly before 3.9.1 was released, probably to short to make it WF> into the release. Now I had a look at the mannal after a long time and WF> thought that I could prepare a patch to simplify things for you. The WF> patch is attached and fixes additionally two or three typos and changes WF> the use of quotation marks in one section according to type setting WF> rules. WF> WF> Thanks for consideration, WF> WF> Wolfi WF> WF> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Fri Dec 3 13:23:40 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Fri, 3 Dec 2004 13:23:40 +0100 (CET) Subject: [CPMD-list] CPMD2CUBE IFC In-Reply-To: <2971.193.205.78.74.1102073622.squirrel@193.205.78.74> Message-ID: On Fri, 3 Dec 2004 Davide.Provasi at mi.infn.it wrote: dear davide, please try updating to the lastest release of the intel compiler. you can also try lowering the optimization level. you didn't tell which version of the intel compiler you are using and what version of glibc. there are some incompatible or 'tricky' combinations. see: http://www.theochem.rub.de/~axel.kohlmeyer/cpmd-linux.html#mkl if you have the unsupported non-commercial version you should register for permier support (it comes without charge) to get access to the latest updates. finally, there were some bugs fixed (especially with the -inbox, -shift, and -center flags) since the latest release available from cpmd.org, so you should try applying the attached patch. apropos optimization levels. contrary to the claims of the intel compiler manuals, cpmd seems to run the fastest when compiled with '-O2 -unroll', without SSE support (-ax... flag), and without -ipo. especially on pentium-4 or xeon machines, i found a speed gain of over 15% by disabling these "optimizations". for cpmd2cube optimization is of no importance, anyways. best regards, axel. DP> dear cpmd users, DP> I am trying to compile and use cpmd2cube on a linux xeon cluster with ifc. DP> the compilation terminates successfully but the resulting executable gives DP> a strange seg fault error on the gsort call. DP> DP> has anyone experienced the same problem? DP> DP> thank you in advance DP> DP> DP> Davide DP> DP> DP> _______________________________________________ DP> CPMD-list mailing list DP> CPMD-list at cpmd.org DP> http://cpmd.org/mailman/listinfo/cpmd-list DP> DP> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. -------------- next part -------------- A non-text attachment was scrubbed... Name: cpmd2cube-update.patch.gz Type: application/x-gzip Size: 4367 bytes Desc: Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041203/3b5bd9f0/attachment.gz From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Sat Dec 4 13:21:48 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Sat, 04 Dec 2004 13:21:48 +0100 Subject: [CPMD-list] list of know problems, workarounds and missing/wanted features Message-ID: <200412041221.iB4CLmt20657@yello.theochem.ruhr-uni-bochum.de> hello everybody, another piece of information, i'd like to collect for the next CPMD release is a list of known problems (with workarounds if available), incomplete implementations, inconsistencies and so on. thanks in advance, axel kohlmeyer. -- ======================================================================= Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From wkhan at wow.hongik.ac.kr Sat Dec 4 16:32:52 2004 From: wkhan at wow.hongik.ac.kr (Wone Keun Han) Date: Sat, 4 Dec 2004 10:32:52 -0500 Subject: [CPMD-list] CPMD-Linux Message-ID: <009a01c4da16$864067c0$9d3c9480@physics.brown.edu> HI! I am trying to install CPMD on a Linux machine-Intel Pentium 3.4 GHz/ 4GB memory and Mandrake Linux v.10.1. I am using Intel Fortran compiler and MKL. I put library atlas on ~/SOURCE directory. I made Makefile using BOCHUM-P4. After typing make, it starts compiling. But it stops and gives me an error message: "ld cannot find -lm" Does anyone know what it means and how I can fix? Thank you, Wone Keun Han -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041204/853ed6d0/attachment.html From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Sun Dec 5 16:05:22 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Sun, 5 Dec 2004 16:05:22 +0100 (CET) Subject: [CPMD-list] CPMD-Linux In-Reply-To: <009a01c4da16$864067c0$9d3c9480@physics.brown.edu> Message-ID: On Sat, 4 Dec 2004, Wone Keun Han wrote: WKH> HI! WKH> hi! WKH> WKH> WKH> I am trying to install CPMD on a Linux machine-Intel Pentium 3.4 GHz/ 4GB WKH> memory and Mandrake Linux v.10.1. WKH> WKH> I am using Intel Fortran compiler and MKL. which version, i assume version 8.1, right? in that case, please update to the latest version (intel-ifort8-8.1-020.i386.rpm) from the intel support website. WKH> I put library atlas on ~/SOURCE directory. well, if you want to use MKL, you don't need atlas. both packages provide the same functionality (optimized LAPACK and BLAS), though. WKH> WKH> I made Makefile using BOCHUM-P4. ok, this one uses atlas. btw: for optimal performance and reusability of the binary you should probably replace: '-O3 -pc64 -axiKMWN' with '-O2 -pc64' and '-static' with '-i-static'. WKH> After typing make, it starts compiling. WKH> WKH> But it stops and gives me an error message: WKH> WKH> "ld cannot find -lm" WKH> WKH> Does anyone know what it means and how I can fix? yes. the linker is looking for a file libm.so or libm.a this means, that you either have not installed the glibc-devel package or made an incorrect installatio of the intel compiler. regards, axel kohlmeyer. WKH> WKH> WKH> Thank you, WKH> WKH> WKH> WKH> Wone Keun Han WKH> WKH> WKH> WKH> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From chokosabe at yahoo.co.uk Mon Dec 6 13:30:39 2004 From: chokosabe at yahoo.co.uk (Abraham Alaka) Date: Mon, 6 Dec 2004 12:30:39 +0000 (GMT) Subject: Fwd: Re: [CPMD-list] Clearification in the manual Message-ID: <20041206123039.34308.qmail@web25707.mail.ukl.yahoo.com> Note: forwarded message attached. ___________________________________________________________ Win a castle for NYE with your mates and Yahoo! Messenger http://uk.messenger.yahoo.com -------------- next part -------------- An embedded message was scrubbed... From: Wolfram Quester Subject: Re: [CPMD-list] Clearification in the manual Date: Sat, 4 Dec 2004 17:16:21 +0100 Size: 3315 Url: http://cpmd.org/pipermail/cpmd-list/attachments/20041206/0efef588/attachment.mht From cur at zurich.ibm.com Mon Dec 6 12:26:17 2004 From: cur at zurich.ibm.com (Alessandro Curioni) Date: Mon, 6 Dec 2004 12:26:17 +0100 Subject: [CPMD-list] New release soon - Message-ID: Dear colleagues, we are planning a new CPMD minor release to be released soon (probably just atfter Xmas- mainly bug fixes and new supported platforms). In the meantime we are already working on the next major release - which will include several interesting new stuff - (among them tuned code for IBM BG/L - where we were able to scale to more than 4000 processors). If you have some interesting development that you would like to share with the community, scripts, or also only idea or suggestions - it is the right time to send them - and we will try to include them in the next major release. Thank you for your collaboration , Best Regards, Alessandro Curioni for the CPMD team. Alessandro CURIONI, PhD Research Staff Member Computational Biochemistry and Material Science group IBM Research Division - Zurich Research Laboratory Saumerstrasse 4 8003 Rueschlikon - Switzerland e-mail: cur at zurich.ibm.com www: www.zurich.ibm.com Tel: +41-1-7248633 Fax: +41-1-7248958 From p.hunt at imperial.ac.uk Mon Dec 6 11:30:31 2004 From: p.hunt at imperial.ac.uk (Patricia Hunt) Date: Mon, 6 Dec 2004 10:30:31 +0000 Subject: [CPMD-list] noprint of wavefunctions larger than 100 Message-ID: Hi, When using CPMD-3.9.1 and printing wavefunctions (RHOOUT BANDS) with values greater than 2 digits eg request print out of wavefunction for orbitals 125,126,127 & 128 RHOOUT BANDS 4 -125 -126 -127 -128 ONLY output file is WAVEFUNCTION.12 yet when I request print out of wavefunctions for orbitals 15,16,17, & 18 I get the expected 4 files: WAVEFUNCTION.15 WAVEFUNCTION.16 WAVEFUNCTION.17 WAVEFUNCTION.18 I couldn't find a mention in the lists? Is there a work around? Tricia. --------------------------------------------------------- Dr Patricia Hunt Department of Chemistry Imperial College London South Kensington London, SW7 2AZ Tel: 44 (0)20759-41219 e-mail: p.hunt at imperial.ac.uk web-page: http://www.ch.ic.ac.uk/hunt/ -------------------------------------------------------------- From eduard.schreiner at theochem.ruhr-uni-bochum.de Mon Dec 6 15:09:06 2004 From: eduard.schreiner at theochem.ruhr-uni-bochum.de (Eduard Schreiner) Date: Mon, 06 Dec 2004 15:09:06 +0100 Subject: [CPMD-list] noprint of wavefunctions larger than 100 In-Reply-To: References: Message-ID: <41B46802.6040709@theochem.ruhr-uni-bochum.de> Patricia Hunt wrote: > Hi, > > When using CPMD-3.9.1 and printing wavefunctions (RHOOUT BANDS) with > values greater than 2 digits > > eg request print out of wavefunction for orbitals 125,126,127 & 128 > > RHOOUT BANDS > 4 > -125 > -126 > -127 > -128 > > ONLY output file is WAVEFUNCTION.12 > > yet when I request print out of wavefunctions for orbitals 15,16,17, & > 18 I get the expected 4 files: > > WAVEFUNCTION.15 > WAVEFUNCTION.16 > WAVEFUNCTION.17 > WAVEFUNCTION.18 > > I couldn't find a mention in the lists? Is there a work around? > > Tricia. > > --------------------------------------------------------- > Dr Patricia Hunt > Department of Chemistry > Imperial College London > South Kensington > London, SW7 2AZ > Tel: 44 (0)20759-41219 > e-mail: p.hunt at imperial.ac.uk > web-page: http://www.ch.ic.ac.uk/hunt/ > -------------------------------------------------------------- > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > > Hello Tricia, this problem is known. In the current version it should be fixed. Here a part from the ChangeLog: ##################### 2004-07-14 18:42 hutter * densrd.F, densto.F: adjust string length 2004-07-14 18:42 hutter * densrd.F, densto.F: Adjust string length ##################### Try to set in the file densrd.F: CHARACTER FILEN*100 CHARACTER FILIN*25 and in densto.F: CHARACTER FILEN*100 CHARACTER FILIN*(*) This should do it. Eddi -- -- ======================================================================= Eduard Schreiner e-mail: eduard.schreiner at rub.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-22121 Ruhr-Universitaet Bochum - NC 03/52 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.rub.de ======================================================================= From ewald.pauwels at UGent.be Mon Dec 6 15:33:26 2004 From: ewald.pauwels at UGent.be (Ewald Pauwels) Date: Mon, 06 Dec 2004 15:33:26 +0100 Subject: [CPMD-list] Problems optimizing monoclinic unit cell In-Reply-To: <41401A0B.4050302@UGent.be> References: <41401A0B.4050302@UGent.be> Message-ID: <41B46DB6.2060301@UGent.be> Dear all, A few months ago, I posted a question regarding a problem with optimizing the molecules in a monoclinic unit cell (original message below). After some helpfull comments (for which I am very grateful, btw), I did some further testing on this matter. I now suspect that there is a bug in the CPMD code (both in 3.7.2 and in 3.9.1)! The problem apparently lies in the treatment of the CELL keyword, as I will try to discuss. I first started out with the definition for my molecular system using the keywords SYMMETRY and CELL: &SYSTEM ANGSTROM SYMMETRY 12 CELL 5.0872 2.314338 1.073321 0.0 -0.374493314 0.0 As Bala Sundaram pointed out to me, this specific format (as given in the manual) was incorrect and should be replaced by: &SYSTEM ANGSTROM SYMMETRY 12 CELL 5.0872 2.314338 1.073321 -0.374493314 0.0 0.0 That is, the format of the CELL keyword for a monoclinic system is: a b/a c/a cos(beta) 0 0 A notification of this format is also implemented in version 3.9.1 of cpmd, although I think some mention in the manual would be helpfull. Anyhow, the calculation still failed and the reason is quite apparent in the output: ************************** SUPERCELL *************************** SYMMETRY: MONOCLINIC LATTICE CONSTANT(a.u.): 9.61341 CELL DIMENSION: 9.6134 2.3143 1.0733 -0.3745 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 2046.33461 LATTICE VECTOR A1(BOHR): 9.6134 0.0000 0.0000 LATTICE VECTOR A2(BOHR): -8.3320 20.6296 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 10.3183 As the lattice vectors point out, the a and c axis are perpendicular!! This is obviously not in accordance with the monoclinic symmetry! As this did not solve my problem, I redid my calculation, this time with the CELL VECTORS keyword: &SYSTEM ANGSTROM CELL VECTORS 5.087 0.0 0.0 0.0 11.773 0.0 -2.04447 0.0 5.062781 This calculation was succesfull, but now in the output it appears that my molecular symmetry is TRICLINIC!! ************************** SUPERCELL *************************** SYMMETRY: TRICLINIC LATTICE CONSTANT(a.u.): 9.61304 CELL DIMENSION: 9.6130 2.3143 1.0733 0.0000 -0.3744 0.0000 VOLUME(OMEGA IN BOHR^3): 2046.13616 LATTICE VECTOR A1(BOHR): 9.6130 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 22.2477 0.0000 LATTICE VECTOR A3(BOHR): -3.8635 0.0000 9.5673 Eventually, my calculations succeeded but I hope you agree that there are certain issues with regard to the SYMMETRY and CELL keywords that need to be looked at. Sincerely, Ewald Pauwels. Ewald Pauwels wrote: > Dear all, > > Does anybody have any experience with applying CPMD on monoclinic > crystals? > The system I am studying contains four (organic) molecules in the unit > cell. When I optimize these molecules (only the atomic coordinates - > not the cell constants), I find that the unit cell no longer satisfies > the original symmetry. I.e. all four molecules have a substantially > different conformation! > > I suspect that I must be doing something wrong here. Below is my > inputfile. > > > Thanks in advance, > Ewald. > > > > ------------------------------------------------------- > inputfile > ------------------------------------------------------- > &CPMD > RESTART LATEST GEOFILE WAVEFUNCTION > OPTIMIZE GEOMETRY > LSD > ODIIS NO_RESET=50 > 10 > TIMESTEP > 20 > PRINT > 10 > STRUCTURE BONDS ANGLES > &END > > &SYSTEM > ANGSTROM > SYMMETRY > 12 > CELL > 5.0872 2.314338 1.073321 0.0 -0.374493314 0.0 > CUTOFF > 25. > MULTIPLICITY > 1 > &END > > &ATOMS > *C_VDB_U BINARY NEWF > LMAX=P > 8 > 0.218182218417937 1.473520453 0.333090471110274 > 0.732546560623109 1.717103823 -1.08374897292691 > 1.30308357695184 7.360020453 2.1982999039374 > 0.788719234746671 7.603603823 3.61513934797459 > -0.218182218417937 -1.473520453 -0.333090471110274 > -0.732546560623109 -1.717103823 1.08374897292691 > 1.73944801378772 4.412979547 2.86448084615795 > 2.25381235599289 4.169396177 1.44764140212077 > *N_VDB_U BINARY NEWF > LMAX=P > 4 > 2.03113800324446 1.040509513 -1.31410549705625 > -0.509872207874679 6.927009513 3.84549587210393 > -2.03113800324446 -1.040509513 1.31410549705625 > 3.55240379861424 4.845990487 1.21728487799143 > *O_VDB_U BINARY NEWF > LMAX=P > 8 > 1.05333382374583 1.104201443 1.19695275049904 > -1.00750738194352 1.676251513 0.53944941448416 > 0.467931971623952 6.990701443 1.33443762454863 > 2.5287731773133 7.562751513 1.99194096056352 > -1.05333382374583 -1.104201443 -1.19695275049904 > 1.00750738194352 -1.676251513 -0.53944941448416 > 2.57459961911561 4.782298557 3.72834312554672 > 0.513758413426261 4.210248487 3.07083978953184 > *H_VDB_U BINARY NEWF > LMAX=S > 20 > 2.33817143317496 1.18130282 -2.29299415508719 > 2.75812420631155 1.37791192 -0.67745575495101 > 1.93653355901116 0.03473035 -1.14763114043162 > 0.875530385150063 2.77889892 -1.22357285168305 > 0.0131007466085907 1.35318862 -1.81758891709173 > -0.816905637805185 7.06780282 4.82438453013487 > -1.23685841094177 7.26441192 3.20884612999869 > -0.415267763641377 5.92123035 3.67902151547929 > 0.645735410219716 8.66539892 3.75496322673072 > 1.50816504876119 7.23968862 4.34897929213941 > -2.33817143317496 -1.18130282 2.29299415508719 > -2.75812420631155 -1.37791192 0.67745575495101 > -1.93653355901116 -0.03473035 1.14763114043162 > -0.875530385150063 -2.77889892 1.22357285168305 > -0.0131007466085907 -1.35318862 1.81758891709173 > 3.85943722854474 4.70519718 0.23839621996049 > 4.27939000168133 4.50858808 1.85393462009667 > 3.45779935438094 5.85176965 1.38375923461606 > 2.39679618051984 3.10760108 1.30781752336463 > 1.53436654197837 4.53331138 0.713801457955944 > &END > > &DFT > LDA CORRELATION PZ > FUNCTIONAL BP > GC-CUTOFF > 5.D-5 > &END > ------------------------------------------------------------------ > > > > > > -- Ewald Pauwels Centre for Molecular Modelling Laboratory of Theoretical Physics Ghent University Proeftuinstraat 86 B-9000 Gent Belgium ewald.pauwels at UGent.be +32 9 264 65 76 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041206/40810341/attachment.html From martin.konopka at stuba.sk Mon Dec 6 15:13:39 2004 From: martin.konopka at stuba.sk (Martin Konopka) Date: Mon, 6 Dec 2004 15:13:39 +0100 (CET) Subject: [CPMD-list] convergence perfect with OLDCODE, fails with NEWCODE Message-ID: Dear CPMD developers and users, I would like just to report that sometime the NEWCODE option (which is the default) is not working while the OLDCODE one works fine in CPMD 3.9.1. I found it when calculating wavefunctions of both O and S atoms in triplet states. I was not able to achieve convergence with the NEWCODE. I used ultrasoft pseudopotentials from David Vanderbilt's web page. Below is my NEWCODE input file. The succesful run used the same input file except that the NEWCODE keyword was replaced by the OLDCODE one. &CPMD RESTFILE 2 STORE 100 OPTIMIZE WAVEFUNCTIONS PCG CONVERGENCE ORBITALS 1.0D-7 CENTER MOLECULE OFF SPLINE POINTS QFUNCTIONS 2001 MEMORY BIG LSD &END &DFT NEWCODE GRADIENT CORRECTION PBEX PBEC GC-CUTOFF 5.0D-5 &END &SYSTEM SYMMETRY 0 POISSON SOLVER TUCKERMAN ANGSTROM CELL 13.0D0 1.0D0 1.0D0 0.0D0 0.0D0 0.0D0 TESR 4 CUTOFF 25.0D0 MULTIPLICITY 3 &END &ATOMS *O.uspp BINARY NEWF TPSEU LMAX=D 1 5.8D0 5.5D0 7.1D0 &END On the output I am getting enormous quantities like NFI GEMAX CNORM ETOT DETOT TCPU 1 4.424E+05 6.544E+04 -15.263055 0.000E+00 3.04 2 6.100E+06 1.889E+06 23.493112 3.876E+01 2.98 3 4.057E+06 1.120E+06 23.215886 -2.772E-01 2.99 4 3.780E+06 1.230E+06 23.008182 -2.077E-01 3.02 It persists when using the default optimization method or starting from random wavefunctions. Thanks for your attention to CPMD development. Best regards Martin Konopka. ------------------------------------------------------------------------ Dr. Martin Konopka http://www.ccms.elf.stuba.sk/konopka.html Department of Physics, CCMS tel: +421 (0)2 60291714 Slovak University of Technology (FEI STU) fax: +421 (0)2 65411483 Ilkovicova 3, 812 19 Bratislava, Slovakia ------------------------------------------------------------------------ From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Dec 6 16:48:56 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 6 Dec 2004 16:48:56 +0100 (CET) Subject: [CPMD-list] Problems optimizing monoclinic unit cell In-Reply-To: <41B46DB6.2060301@UGent.be> Message-ID: On Mon, 6 Dec 2004, Ewald Pauwels wrote: dear ewald, [...] EW> This calculation was succesfull, but now in the output it appears that EW> my molecular symmetry is TRICLINIC!! this is to be expected. if you use CELL VECTORS, cpmd does not even try to detect cell symmetry and thus assumes a triclinic cell (and cannot take advantage of the symmetry). EW> ************************** SUPERCELL *************************** EW> SYMMETRY: TRICLINIC EW> LATTICE CONSTANT(a.u.): 9.61304 EW> CELL DIMENSION: 9.6130 2.3143 1.0733 0.0000 -0.3744 0.0000 EW> VOLUME(OMEGA IN BOHR^3): 2046.13616 EW> LATTICE VECTOR A1(BOHR): 9.6130 0.0000 0.0000 EW> LATTICE VECTOR A2(BOHR): 0.0000 22.2477 0.0000 EW> LATTICE VECTOR A3(BOHR): -3.8635 0.0000 9.5673 EW> EW> Eventually, my calculations succeeded but I hope you agree that there EW> are certain issues with regard to the SYMMETRY and CELL keywords that EW> need to be looked at. as far as i understand it - please correct me anybody, if i am mistaken, i'd really like to be certain about this - you have give the cell dimensions for the _conventional_ cell (but only the atom positions for the primitive cell). i know at least one more code, that uses the exact same conventions, so i am pretty sure, that this is intentionally so. best regards, axel. EW> EW> EW> Sincerely, EW> Ewald Pauwels. EW> EW> EW> EW> EW> Ewald Pauwels wrote: EW> EW> > Dear all, EW> > EW> > Does anybody have any experience with applying CPMD on monoclinic EW> > crystals? EW> > The system I am studying contains four (organic) molecules in the unit EW> > cell. When I optimize these molecules (only the atomic coordinates - EW> > not the cell constants), I find that the unit cell no longer satisfies EW> > the original symmetry. I.e. all four molecules have a substantially EW> > different conformation! EW> > EW> > I suspect that I must be doing something wrong here. Below is my EW> > inputfile. EW> > EW> > EW> > Thanks in advance, EW> > Ewald. EW> > EW> > EW> > EW> > ------------------------------------------------------- EW> > inputfile EW> > ------------------------------------------------------- EW> > &CPMD EW> > RESTART LATEST GEOFILE WAVEFUNCTION EW> > OPTIMIZE GEOMETRY EW> > LSD EW> > ODIIS NO_RESET=50 EW> > 10 EW> > TIMESTEP EW> > 20 EW> > PRINT EW> > 10 EW> > STRUCTURE BONDS ANGLES EW> > &END EW> > EW> > &SYSTEM EW> > ANGSTROM EW> > SYMMETRY EW> > 12 EW> > CELL EW> > 5.0872 2.314338 1.073321 0.0 -0.374493314 0.0 EW> > CUTOFF EW> > 25. EW> > MULTIPLICITY EW> > 1 EW> > &END EW> > EW> > &ATOMS EW> > *C_VDB_U BINARY NEWF EW> > LMAX=P EW> > 8 EW> > 0.218182218417937 1.473520453 0.333090471110274 EW> > 0.732546560623109 1.717103823 -1.08374897292691 EW> > 1.30308357695184 7.360020453 2.1982999039374 EW> > 0.788719234746671 7.603603823 3.61513934797459 EW> > -0.218182218417937 -1.473520453 -0.333090471110274 EW> > -0.732546560623109 -1.717103823 1.08374897292691 EW> > 1.73944801378772 4.412979547 2.86448084615795 EW> > 2.25381235599289 4.169396177 1.44764140212077 EW> > *N_VDB_U BINARY NEWF EW> > LMAX=P EW> > 4 EW> > 2.03113800324446 1.040509513 -1.31410549705625 EW> > -0.509872207874679 6.927009513 3.84549587210393 EW> > -2.03113800324446 -1.040509513 1.31410549705625 EW> > 3.55240379861424 4.845990487 1.21728487799143 EW> > *O_VDB_U BINARY NEWF EW> > LMAX=P EW> > 8 EW> > 1.05333382374583 1.104201443 1.19695275049904 EW> > -1.00750738194352 1.676251513 0.53944941448416 EW> > 0.467931971623952 6.990701443 1.33443762454863 EW> > 2.5287731773133 7.562751513 1.99194096056352 EW> > -1.05333382374583 -1.104201443 -1.19695275049904 EW> > 1.00750738194352 -1.676251513 -0.53944941448416 EW> > 2.57459961911561 4.782298557 3.72834312554672 EW> > 0.513758413426261 4.210248487 3.07083978953184 EW> > *H_VDB_U BINARY NEWF EW> > LMAX=S EW> > 20 EW> > 2.33817143317496 1.18130282 -2.29299415508719 EW> > 2.75812420631155 1.37791192 -0.67745575495101 EW> > 1.93653355901116 0.03473035 -1.14763114043162 EW> > 0.875530385150063 2.77889892 -1.22357285168305 EW> > 0.0131007466085907 1.35318862 -1.81758891709173 EW> > -0.816905637805185 7.06780282 4.82438453013487 EW> > -1.23685841094177 7.26441192 3.20884612999869 EW> > -0.415267763641377 5.92123035 3.67902151547929 EW> > 0.645735410219716 8.66539892 3.75496322673072 EW> > 1.50816504876119 7.23968862 4.34897929213941 EW> > -2.33817143317496 -1.18130282 2.29299415508719 EW> > -2.75812420631155 -1.37791192 0.67745575495101 EW> > -1.93653355901116 -0.03473035 1.14763114043162 EW> > -0.875530385150063 -2.77889892 1.22357285168305 EW> > -0.0131007466085907 -1.35318862 1.81758891709173 EW> > 3.85943722854474 4.70519718 0.23839621996049 EW> > 4.27939000168133 4.50858808 1.85393462009667 EW> > 3.45779935438094 5.85176965 1.38375923461606 EW> > 2.39679618051984 3.10760108 1.30781752336463 EW> > 1.53436654197837 4.53331138 0.713801457955944 EW> > &END EW> > EW> > &DFT EW> > LDA CORRELATION PZ EW> > FUNCTIONAL BP EW> > GC-CUTOFF EW> > 5.D-5 EW> > &END EW> > ------------------------------------------------------------------ EW> > EW> > EW> > EW> > EW> > EW> > EW> EW> EW> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From eunggun.kim at chemistry.gatech.edu Mon Dec 6 20:22:22 2004 From: eunggun.kim at chemistry.gatech.edu (Eung-Gun Kim) Date: Mon, 6 Dec 2004 14:22:22 -0500 Subject: [CPMD-list] Discrepancy between MORTENSEN and TUCKERMAN Message-ID: <1102360942.41b4b16eaa2bc@webmail.mail.gatech.edu> Dear List Subscribers, I was comparing results from three different methods, namely, PBC, TUCKERMAN, and MORTENSEN, for calculating an isolated molecule and noticed a significant deviation with the choice of MORTENSEN. Test conditions and observations are summarized below: 1) CPMD 3.9.1 on IBM SP4 2) box size: 25 x 25 x 25 A for all three methods spatial dimension of the molecule ~ 10 A 3) Geometry optimization was performed first under PBC, and the resulting geometry was used as input for TUCKERMAN and MORTENSEN. 4) Geometry optimization finished in one step with TUCKERMAN while it took additional *160* geometry optimization steps with MORTENSEN. 5) The optimized geometry from MORTENSEN is different--but not unphysical-- from either PBC or TUCKERMAN. 6) The total energy is also quite different for MORTENSEN: -158.02613142: PBC -158.02596806: TUCKERMAN -158.08337274: MORTENSEN I've attached a portion of my input for MORTENSEN below for your reference. For TUCKERMAN, I simply replaced the keyword MORTENSEN with TUCKERMAN. Thanks very much for reading. Best regards, EG Kim ############################################################################### &CPMD RESTART LATEST COORDINATES HESSIAN WAVEFUNCTION OPTIMIZE GEOMETRY LBFGS ODIIS 5 CONVERGENCE ORBITALS 1.D-6 ELECTROSTATIC POTENTIAL STORE 50 RESTFILE 2 &END &DFT FUNCTIONAL BLYP &END &SYSTEM ANGSTROM POINT GROUP AUTO SYMMETRY ISOLATED POISSON SOLVER MORTENSEN CELL ABSOLUTE DEGREE 25.0 25.0 25.0 90.0 90.0 90.0 CUTOFF 70 CHARGE 0 &END From mkosmows at mailbox.syr.edu Wed Dec 1 12:54:22 2004 From: mkosmows at mailbox.syr.edu (mkosmows) Date: Wed, 1 Dec 2004 06:54:22 -0500 Subject: [CPMD-list] Phonon linear response calculation question Message-ID: <41C30B2C@OrangeMail> Dear CPMD Community: I have been studying a system that gives a good geometry optimization, without negative frequencies using finite differences for vibrational analysis. However, when I try to perform a vibrational analysis by linear response, I see several messages: WARNING! First order density integral (R space) n.xxxEdd, where dd ranges from -6 to -8, and the system fails to converge. What should I try to do to get the linear response to converge? Thank you, Mark Kosmowski Graduate Student Chemistry Department Syracuse University From ewald.pauwels at UGent.be Tue Dec 7 11:20:04 2004 From: ewald.pauwels at UGent.be (Ewald Pauwels) Date: Tue, 07 Dec 2004 11:20:04 +0100 Subject: [CPMD-list] Problems optimizing monoclinic unit cell In-Reply-To: References: Message-ID: <41B583D4.8050308@UGent.be> Dear Axel, First of all I would to thank you for your swift response. >this is to be expected. if you use CELL VECTORS, cpmd does not even >try to detect cell symmetry and thus assumes a triclinic cell (and >cannot take advantage of the symmetry). > > > In retrospect, this is indeed quite logical. So, whatever the original symmetry, using CELL VECTORS would result in a "triclinic" cell in the CPMD output? >as far as i understand it - please correct me anybody, if i am mistaken, >i'd really like to be certain about this - you have give the cell dimensions >for the _conventional_ cell (but only the atom positions for the primitive cell). >i know at least one more code, that uses the exact same conventions, so >i am pretty sure, that this is intentionally so. > > Actually, I have given the cell dimensions for the _primitive_ unit cell (which is monoclinic). This cell contains four glycine molecules, for which I have specified all atom positions explicitly. So, I might have misunderstood, but I don't think I have used a conventional cell in any way. Sincerely, Ewald. -- Ewald Pauwels Centre for Molecular Modelling Laboratory of Theoretical Physics Ghent University Proeftuinstraat 86 B-9000 Gent Belgium ewald.pauwels at UGent.be +32 9 264 65 76 From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Tue Dec 7 11:40:06 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Tue, 07 Dec 2004 11:40:06 +0100 Subject: [CPMD-list] Problems optimizing monoclinic unit cell In-Reply-To: Your message of "Tue, 07 Dec 2004 11:20:04 +0100." <41B583D4.8050308@UGent.be> Message-ID: <200412071040.iB7Ae6S19809@yello.theochem.ruhr-uni-bochum.de> >>> "EP" == Ewald Pauwels writes: EP> Dear Axel, dear ewald, EP> First of all I would to thank you for your swift response. you're welcome. >> this is to be expected. if you use CELL VECTORS, cpmd does not even >> try to detect cell symmetry and thus assumes a triclinic cell (and >> cannot take advantage of the symmetry). >> >> >> EP> In retrospect, this is indeed quite logical. So, whatever the original EP> symmetry, using CELL VECTORS would result in a "triclinic" cell in the EP> CPMD output? exactly. you can see this from the source code. please have a look at the files sysin.F around lines 415 and 820 and the file setsc.F around lines 30, 73, and especially 193 (line numbers correspond to my current version, which may be a little different from the released version). >> as far as i understand it - please correct me anybody, if i am mistaken, >> i'd really like to be certain about this - you have give the cell dimensions >> for the _conventional_ cell (but only the atom positions for the primitive cell). >> i know at least one more code, that uses the exact same conventions, so >> i am pretty sure, that this is intentionally so. >> >> EP> Actually, I have given the cell dimensions for the _primitive_ unit cell EP> (which is monoclinic). This cell contains four glycine molecules, for EP> which I have specified all atom positions explicitly. So, I might have EP> misunderstood, but I don't think I have used a conventional cell in any way. this is ok, but you simply need to give the cell dimensions for the conventional cell corresponding to your primitive cell. example: bulk ZnS. which is fcc. in &SYSTEM i have: SYMMETRY FCC ANGSTROM SCALE CELL 5.42 1.0 1.0 0.0 0.0 0.0 and specify the atom coordinates as (due to SCALE in fractional coordinates): *Zn_MT_PBE_NLCC.psp KLEINMAN-BYLANDER NLCC LMAX=D LOC=S 1 0.0 0.0 0.0 *S_MT_PBE.psp KLEINMAN-BYLANDER LMAX=D 1 0.2500000000 0.2500000000 0.2500000000 best regards, axel. EP> Sincerely, EP> Ewald. EP> -- EP> Ewald Pauwels EP> Centre for Molecular Modelling EP> Laboratory of Theoretical Physics EP> Ghent University EP> Proeftuinstraat 86 EP> B-9000 Gent EP> Belgium EP> ewald.pauwels at UGent.be EP> +32 9 264 65 76 -- ======================================================================= Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From ZRLSRB at ch.ibm.com Tue Dec 7 12:33:36 2004 From: ZRLSRB at ch.ibm.com (Salomon Billeter) Date: Tue, 7 Dec 2004 12:33:36 +0100 Subject: [CPMD-list] Discrepancy between MORTENSEN and TUCKERMAN Message-ID: Dear Eung-Gun, is there also a difference between single-point energies (same geometry, same or random initial wavefunction)? What system do you calculate? I cannot reproduce such a large difference (i.e., I get the same numbers for both Poisson solvers for your settings with ethylene up to 10^-5 atomic units and very parallel evolution of the optimization). It's possible that you are converging to two slightly separated local minima. Did you make sure there is enough empty space in each direction? Just a hint for easier convergence: If you are using quite a tough convergence criterion such as 10^-6 AU and have a healthy system, I'd strongly recommend using CONVERGENCE ADAPT (e.g. 0.02) and (if not restarting from a good wavefunction) CONVERGENCE INITIAL (e.g. 0.02 times the gradient on ions you expect for the first step). Could you please tell us more about your system? Best regards, Salomon From hjsongmoru at hotmail.com Tue Dec 7 14:59:25 2004 From: hjsongmoru at hotmail.com (Song Huajie) Date: Tue, 7 Dec 2004 21:59:25 +0800 Subject: [CPMD-list] Qusestion about the functionality of &VDW References: <200411270454.FAA38094@cpmd.org> Message-ID: Dear CPMD experters, To study the dispersion bound systems (organic clusters and solids), I intend to use the functionality (&VDW) of CPMD that adds van der Waals (dispersion) term to DFT. Unfortunately, The Manual of CPMD does not offer more information about it. I would like to know whether or not to activate the &VDW when performing energy minimization and (or) molecular dynamics. I am very hopeful that he who has been used this &VDW can response or offer some input files for carring out this functionality. Your help will be appreciated. With best regards, H.-J. Song From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Tue Dec 7 16:13:27 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Tue, 7 Dec 2004 16:13:27 +0100 (CET) Subject: [CPMD-list] Qusestion about the functionality of &VDW In-Reply-To: Message-ID: On Tue, 7 Dec 2004, Song Huajie wrote: HS> Dear CPMD experters, dear hj song, please have a look at the 'vdw' subdirectory of the CPMD-test archive. it contains two examples for the use of this feature. you may also want to have a look at chem. phys. lett. 331(2000), 339-345 and chem. phys. lett. 360(2002), 487-493 for two successful applications of the VDW correction. HS> To study the dispersion bound systems (organic clusters and solids), I HS> intend to use the functionality (&VDW) of CPMD that adds van der Waals HS> (dispersion) term to DFT. Unfortunately, The Manual of CPMD does not HS> offer more information about it. I would like to know whether or not HS> to activate the &VDW when performing energy minimization and (or) HS> molecular dynamics. I am very hopeful that he who has been used this HS> &VDW can response or offer some input files for carring out this i have not used the feature myself, but i only makes sense to me, to use it consistently for all calculations. best regards, axel kohlmeyer. HS> functionality. Your help will be appreciated. HS> With best regards, HS> H.-J. Song HS> HS> HS> HS> HS> _______________________________________________ HS> CPMD-list mailing list HS> CPMD-list at cpmd.org HS> http://cpmd.org/mailman/listinfo/cpmd-list HS> HS> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From eunggun.kim at chemistry.gatech.edu Tue Dec 7 17:06:23 2004 From: eunggun.kim at chemistry.gatech.edu (Eung-Gun Kim) Date: Tue, 7 Dec 2004 11:06:23 -0500 Subject: [CPMD-list] Discrepancy between MORTENSEN and TUCKERMAN In-Reply-To: References: Message-ID: <1102435583.41b5d4ff20b2d@webmail.mail.gatech.edu> Dear Salomon, Thanks very much for kindly replying to my posted message. The system I tested is a rod-like molecule aligned along a body diagonal. I used the body diagonal orientation in order to accommodate this 18 A long molecule within the maximum box size (25x25x25) I could run without G-Vec ordering errors. This molecular orientation reduces the spatial dimensions of the molecule down to 10 A in all three directions, leaving about 7.5 A space between the molecule and the closest box surface. I've attached a complete input and output geometry file from a MORTENSEN run for your reference. The input geometry is very close to a structure that I get from PBC or TUCKERMAN. In the output geometry, however, you will find MORTENSEN has changed the torsion angle at a phenyl-phenyl bond by almost 180 deg. Thanks again for your help and also the suggestion on the use of CONVERGENCE ADAPT. Regards, Eung-Gun Quoting Salomon Billeter : > > > > > Dear Eung-Gun, > > is there also a difference between single-point energies (same geometry, > same or random initial wavefunction)? What system do you calculate? I > cannot reproduce such a large difference (i.e., I get the same numbers for > both Poisson solvers for your settings with ethylene up to 10^-5 atomic > units and very parallel evolution of the optimization). It's possible that > you are converging to two slightly separated local minima. Did you make > sure there is enough empty space in each direction? > Just a hint for easier convergence: If you are using quite a tough > convergence criterion such as 10^-6 AU and have a healthy system, I'd > strongly recommend using CONVERGENCE ADAPT (e.g. 0.02) and (if not > restarting from a good wavefunction) CONVERGENCE INITIAL (e.g. 0.02 times > the gradient on ions you expect for the first step). > Could you please tell us more about your system? > > Best regards, > Salomon > > -------------- next part -------------- A non-text attachment was scrubbed... Name: bfo.inp Type: application/octet-stream Size: 2515 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041207/31c43c60/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: GEOMETRY.xyz Type: chemical/x-xyz Size: 5849 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041207/31c43c60/attachment.xyz From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Tue Dec 7 18:19:32 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Tue, 07 Dec 2004 18:19:32 +0100 Subject: [CPMD-list] Postdoc and PhD positions Message-ID: <200412071719.iB7HJWe03788@yello.theochem.ruhr-uni-bochum.de> dear cpmd-list subscribers, on behalf of prof. dominik marx i'd like to post the following announcement. regards, axel kohlmeyer. ========================================================================== Center of Theoretical Chemistry, Ruhr-Universitaet Bochum, Germany Applications are invited for one Research Associate and two PhD positions, please check http://www.theochem.rub.de/go/jobs.html for details. Candidates should send a detailed resume including an outline of their achievements and interests as well as contact information for academic references to office at theochem.rub.de Professor Dominik Marx Lehrstuhl fuer Theoretische Chemie Ruhr-Universitaet Bochum 44780 Bochum, Germany Email: office at theochem.rub.de Fax: ++49 234 32 14045 URL: http://www.theochem.rub.de/ Consideration of candidates will begin immediately and continue until the position is filled. The University particularly welcomes applications from women. ========================================================================== -- ======================================================================= Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From hutter at pci.unizh.ch Tue Dec 7 18:42:10 2004 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Tue, 7 Dec 2004 18:42:10 +0100 (MET) Subject: [CPMD-list] convergence perfect with OLDCODE, fails with NEWCODE In-Reply-To: References: Message-ID: Hi this problem occurs because the two implementation of functionals use a different approach for the low density and low gradient limit. The PBE functional was specially affected (see also some older postings). In the upcomming release the behavior of OLDCODE and NEWCODE should also for PBE be comparable. The difference of the two implementation is mainly speed. Newcode should always be faster (on some computer architectures much faster). regards Juerg Hutter > Dear CPMD developers and users, > > I would like just to report that sometime the NEWCODE option (which is the > default) is not working while the OLDCODE one works fine in CPMD 3.9.1. > I found it when calculating wavefunctions of both O and S atoms in triplet > states. I was not able to achieve convergence with the NEWCODE. I used > ultrasoft pseudopotentials from David Vanderbilt's web page. Below is my > NEWCODE input file. The succesful run used the same input file except that > the NEWCODE keyword was replaced by the OLDCODE one. > > > &CPMD > RESTFILE > 2 > STORE > 100 > OPTIMIZE WAVEFUNCTIONS > PCG > CONVERGENCE ORBITALS > 1.0D-7 > CENTER MOLECULE OFF > SPLINE POINTS QFUNCTIONS > 2001 > MEMORY BIG > LSD > &END > > &DFT > NEWCODE > GRADIENT CORRECTION PBEX PBEC > GC-CUTOFF > 5.0D-5 > &END > > &SYSTEM > SYMMETRY > 0 > POISSON SOLVER TUCKERMAN > ANGSTROM > CELL > 13.0D0 1.0D0 1.0D0 0.0D0 0.0D0 0.0D0 > TESR > 4 > CUTOFF > 25.0D0 > MULTIPLICITY > 3 > &END > > &ATOMS > *O.uspp BINARY NEWF TPSEU > LMAX=D > 1 > 5.8D0 5.5D0 7.1D0 > &END > > > On the output I am getting enormous quantities like > > NFI GEMAX CNORM ETOT DETOT TCPU > 1 4.424E+05 6.544E+04 -15.263055 0.000E+00 3.04 > 2 6.100E+06 1.889E+06 23.493112 3.876E+01 2.98 > 3 4.057E+06 1.120E+06 23.215886 -2.772E-01 2.99 > 4 3.780E+06 1.230E+06 23.008182 -2.077E-01 3.02 > > It persists when using the default optimization method or starting from > random wavefunctions. > > Thanks for your attention to CPMD development. > Best regards > Martin Konopka. > > > ------------------------------------------------------------------------ > Dr. Martin Konopka http://www.ccms.elf.stuba.sk/konopka.html > Department of Physics, CCMS tel: +421 (0)2 60291714 > Slovak University of Technology (FEI STU) fax: +421 (0)2 65411483 > Ilkovicova 3, 812 19 Bratislava, Slovakia > ------------------------------------------------------------------------ > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From hutter at pci.unizh.ch Wed Dec 8 09:56:59 2004 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Wed, 8 Dec 2004 09:56:59 +0100 (MET) Subject: [CPMD-list] Discrepancy between MORTENSEN and TUCKERMAN Message-ID: Hi some words on the Poisson solver for isolated systems. There are three solvers for isolated systems implemented in CPMD: Hockney, Tuckerman, Mortensen The Hockney solver is the most thorough method, but it's not working with all options (especially linear response). Requirements are that the molecule is in the middle of the box and that the electron density falls off to zero within the box. The 1/r interaction is correctly included for the full box. The Tuckerman solver works in Fourier space alone using a numerical approximation to 1/r. The maximum extend is L/2 (L is the box length). To be exact this requires that L is twice the extend of the charge distribution of the molecule. With oder words the box should be twice the size of the Hockney box. In real application this requirement is relaxed and a smaller box can be used with good accuracy. Finally the Mortensen solver is just an analytic solver in Fourier space for spherical boundary conditions. The same restrictions as for the Tuckerman solver hold. In addition, using smaller boxes is restricted by the fact that the 1/r term works only within a sphere inscribed within the box. Comming back to the problem described in the original posting I would guess that the box size was large enough for the Tuckerman solver but not for the Mortensen solver. regards Juerg Hutter ---------------------------------------------------------- Juerg Hutter Phone : ++41 1 635 4491 Physical Chemistry Institute FAX : ++41 1 635 6838 University of Zurich E-mail: hutter at pci.unizh.ch Winterthurerstrasse 190 CH-8057 Zurich, Switzerland ---------------------------------------------------------- From nevil at fermi.kaist.ac.kr Wed Dec 8 14:14:24 2004 From: nevil at fermi.kaist.ac.kr (Nevil) Date: Wed, 8 Dec 2004 22:14:24 +0900 Subject: [CPMD-list] the problem of MD simulation of H2O molecular Message-ID: <001d01c4dd27$d6787ca0$333ef88f@nurapt69oqv9ii> Hi everyone: I download the input file of H2O molecular at this website: http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-vmd/part5.html#chap7_sect1 After the wavefuntion optimization, I wanted to continue the MD simulation of the H2O molecular. But I failed to get the result. The program seemed it couldn't converge. Is there anybody who have met this kind of problem? Please give me some advise. Thank you all very much. Good luck and happy new year. ^^ The input file of MD simulation and the output are following: Input file: &CPMD MOLECULAR DYNAMICS CP RESTART WAVEFUNCTION COORDINATES LATEST TRAJECTORY XYZ MAXSTEP 100 TIMESTEP 4.0 TEMOCONTROL IONS 300 ELECTROSTATIC POTENTIAL RHOOUT &END &DFT FUNCTIONAL PBE &END &SYSTEM SYMMETRY 0 CUTOFF 120.0 ANGSTROM CELL 6.0 1.0 1.0 0.0 0.0 0.0 &END &ATOMS *O_MT_PBE KLEINMAN-BYLANDER LMAX=P 1 2.904516 3.000000 2.926732 *H_MT_PBE KLEINMAN-BYLANDER LMAX=S 2 2.900437 3.000000 3.897528 3.841176 3.000000 2.671532 &END And the output file: NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU 1 0.00000 0.0 -17.21135 -17.21135 -17.21135 0.108E-09 1.89 2 0.00000 0.0 -17.21135 -17.21135 -17.21135 0.171E-08 1.87 3 0.00000 0.1 -17.21135 -17.21135 -17.21135 0.857E-08 1.88 4 0.00000 0.1 -17.21135 -17.21135 -17.21135 0.267E-07 1.88 5 0.00000 0.2 -17.21135 -17.21135 -17.21135 0.643E-07 1.87 6 0.00000 0.3 -17.21135 -17.21135 -17.21135 0.131E-06 1.88 7 0.00000 0.3 -17.21136 -17.21135 -17.21135 0.240E-06 1.88 8 0.00000 0.4 -17.21136 -17.21135 -17.21135 0.403E-06 1.88 9 0.00000 0.5 -17.21136 -17.21135 -17.21135 0.635E-06 1.87 10 0.00000 0.6 -17.21136 -17.21135 -17.21135 0.952E-06 1.88 11 0.00000 0.8 -17.21136 -17.21135 -17.21135 0.137E-05 1.87 12 0.00000 0.9 -17.21134 -17.21134 -17.21133 0.191E-05 1.88 13 0.00002 1.0 -17.21127 -17.21127 -17.21125 0.260E-05 1.88 14 0.00009 1.1 -17.21089 -17.21088 -17.21079 0.343E-05 1.88 15 0.00050 1.2 -17.20877 -17.20876 -17.20826 0.447E-05 1.88 16 0.00278 1.5 -17.19707 -17.19705 -17.19428 0.563E-05 1.88 17 0.01544 1.4 -17.13222 -17.13221 -17.11676 0.719E-05 1.89 18 0.08574 2.0 -16.77173 -16.77171 -16.68598 0.851E-05 1.90 19 0.47317 0.8 -14.76271 -14.76270 -14.28953 0.112E-04 1.90 20 2.51965 2.6 -3.39605 -3.39602 -0.87638 0.109E-04 1.90 21 9.54015 77.3 68.11950 68.12023 77.66038 0.154E-04 1.91 22 NaN NaN NaN NaN NaN 0.685E-05 403.49 23 NaN NaN NaN NaN NaN NaN 410.48 24 NaN NaN NaN NaN NaN NaN 410.67 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041208/d47e878f/attachment.html From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Dec 8 14:56:57 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 8 Dec 2004 14:56:57 +0100 (CET) Subject: [CPMD-list] the problem of MD simulation of H2O molecular In-Reply-To: <001d01c4dd27$d6787ca0$333ef88f@nurapt69oqv9ii> Message-ID: On Wed, 8 Dec 2004, Nevil wrote: hello nevil, your time step is too large, so your CP-MD diverges after a while. try using TIMESTEP 3.0 or less. alternatively you can increase the fictitious electron mass, but that may take you further away from the BO-surface and give a larger 'dragging' effect. btw: it has to be TEMPCONTROL IONS 300.0 30.0 or so (i.e. 'TEMP' and not 'TEMO', and two numbers, the target temperature and the delta for when to rescale the velocities.) btw^2: you won't really need a cutoff of 120ry for those pseudopotentials for MD. about 85ry should do about as well. the 120ry was mainly needed to get nicer/smoother cubefiles. regards, axel. N> Hi everyone: N> N> I download the input file of H2O molecular at this website: N> N> http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-vmd/part5.html#chap7_sect1 N> N> After the wavefuntion optimization, I wanted to continue the MD simulation of the H2O molecular. But I failed to get the result. The program seemed it couldn't converge. N> N> Is there anybody who have met this kind of problem? Please give me some advise. N> N> Thank you all very much. Good luck and happy new year. ^^ N> N> The input file of MD simulation and the output are following: N> N> Input file: N> N> &CPMD N> MOLECULAR DYNAMICS CP N> RESTART WAVEFUNCTION COORDINATES LATEST N> TRAJECTORY XYZ N> MAXSTEP N> 100 N> TIMESTEP N> 4.0 N> TEMOCONTROL IONS N> 300 N> ELECTROSTATIC POTENTIAL N> RHOOUT N> &END N> N> &DFT N> FUNCTIONAL PBE N> &END N> N> &SYSTEM N> SYMMETRY N> 0 N> CUTOFF N> 120.0 N> ANGSTROM N> CELL N> 6.0 1.0 1.0 0.0 0.0 0.0 N> &END N> N> &ATOMS N> N> *O_MT_PBE KLEINMAN-BYLANDER N> LMAX=P N> 1 N> 2.904516 3.000000 2.926732 N> N> *H_MT_PBE KLEINMAN-BYLANDER N> LMAX=S N> 2 N> 2.900437 3.000000 3.897528 N> 3.841176 3.000000 2.671532 N> N> &END N> N> And the output file: N> N> NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU N> 1 0.00000 0.0 -17.21135 -17.21135 -17.21135 0.108E-09 1.89 N> 2 0.00000 0.0 -17.21135 -17.21135 -17.21135 0.171E-08 1.87 N> 3 0.00000 0.1 -17.21135 -17.21135 -17.21135 0.857E-08 1.88 N> 4 0.00000 0.1 -17.21135 -17.21135 -17.21135 0.267E-07 1.88 N> 5 0.00000 0.2 -17.21135 -17.21135 -17.21135 0.643E-07 1.87 N> 6 0.00000 0.3 -17.21135 -17.21135 -17.21135 0.131E-06 1.88 N> 7 0.00000 0.3 -17.21136 -17.21135 -17.21135 0.240E-06 1.88 N> 8 0.00000 0.4 -17.21136 -17.21135 -17.21135 0.403E-06 1.88 N> 9 0.00000 0.5 -17.21136 -17.21135 -17.21135 0.635E-06 1.87 N> 10 0.00000 0.6 -17.21136 -17.21135 -17.21135 0.952E-06 1.88 N> 11 0.00000 0.8 -17.21136 -17.21135 -17.21135 0.137E-05 1.87 N> 12 0.00000 0.9 -17.21134 -17.21134 -17.21133 0.191E-05 1.88 N> 13 0.00002 1.0 -17.21127 -17.21127 -17.21125 0.260E-05 1.88 N> 14 0.00009 1.1 -17.21089 -17.21088 -17.21079 0.343E-05 1.88 N> 15 0.00050 1.2 -17.20877 -17.20876 -17.20826 0.447E-05 1.88 N> 16 0.00278 1.5 -17.19707 -17.19705 -17.19428 0.563E-05 1.88 N> 17 0.01544 1.4 -17.13222 -17.13221 -17.11676 0.719E-05 1.89 N> 18 0.08574 2.0 -16.77173 -16.77171 -16.68598 0.851E-05 1.90 N> 19 0.47317 0.8 -14.76271 -14.76270 -14.28953 0.112E-04 1.90 N> 20 2.51965 2.6 -3.39605 -3.39602 -0.87638 0.109E-04 1.90 N> 21 9.54015 77.3 68.11950 68.12023 77.66038 0.154E-04 1.91 N> 22 NaN NaN NaN NaN NaN 0.685E-05 403.49 N> 23 NaN NaN NaN NaN NaN NaN 410.48 N> 24 NaN NaN NaN NaN NaN NaN 410.67 N> N> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From archilles02 at gmail.com Wed Dec 8 17:46:15 2004 From: archilles02 at gmail.com (Archilles) Date: Wed, 8 Dec 2004 11:46:15 -0500 Subject: [CPMD-list] How to rerun the same job for statistical purpose? Message-ID: Dear all, I tried to rerun the same CPMD simulation job several times to obtain statistical sense of multiple simulations. By "the same CPMD simulation job ", I mean the identical input file. But what I got is the identical output files. After changing the temperature by 1 K, each step KS energy remains the same with two different runs. The trajectory also remains the same for two runs. What I expected is that each run are simillar, but quite different from each other. Maybe each run the program use the same random seed to start the simulation, which leads to the same results. Is there any way to change it each time? Therefore, I can run the same job more than once, and get different results to inspect the statistical properties of the system. Thank you very much. Peng From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Dec 8 18:36:26 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 8 Dec 2004 18:36:26 +0100 (CET) Subject: [CPMD-list] How to rerun the same job for statistical purpose? In-Reply-To: Message-ID: On Wed, 8 Dec 2004, Archilles wrote: dear peng, AP> Dear all, AP> AP> AP> I tried to rerun the same CPMD simulation job several times to obtain AP> statistical sense of multiple simulations. By "the same CPMD AP> simulation job ", I mean the identical input file. But what I got is AP> the identical output files. well, if you start every time from the same coordinates and electron structure (i.e. the same RESTART file), you should get the same trajectory for quite a while until some numerical noise kicks in and the trajectories will gradually diverge. if you use the restart written at the end of each simulation to start the next run, there should be differences. AP> After changing the temperature by 1 K, each step KS energy remains the AP> same with two different runs. that depends on what kind of thermostatting you use. with TEMPCONTROL IONS for example, the change by 1K will only affect the simulation, if the instantaneous temperature with be outside of the given bounds. it may be helpful, if you'd post your input (or at least the part up to the coordinates section, if you have a large system). AP> The trajectory also remains the same for two runs. AP> AP> What I expected is that each run are simillar, but quite different AP> from each other. Maybe each run the program use the same random seed AP> to start the simulation, which leads to the same results. Is there any why a random seed? you are doing molecular dynamics, in which the new positions are determined from the old positions of the atoms and the forces on them. AP> way to change it each time? Therefore, I can run the same job more AP> than once, and get different results to inspect the statistical AP> properties of the system. due to ergodicity hypothesis, you only have to run the MD long enough to sample phase space, povided you are in equilibrium, and the average over them. of course you could also use different starting coordinates and thus have independent trajectories, but those you'd have to create yourself. regards, axel kohlmeyer. AP> AP> Thank you very much. AP> AP> Peng AP> _______________________________________________ AP> CPMD-list mailing list AP> CPMD-list at cpmd.org AP> http://cpmd.org/mailman/listinfo/cpmd-list AP> AP> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From cur at zurich.ibm.com Thu Dec 9 10:53:32 2004 From: cur at zurich.ibm.com (Alessandro Curioni) Date: Thu, 9 Dec 2004 10:53:32 +0100 Subject: [CPMD-list] How to rerun the same job for statistical purpose? In-Reply-To: Message-ID: Some clarifications: -the first time you start an MD after a wfn optimization you have positions assigned but not velocities - the velocity are assigned randomly using a Maxwell distribution for the ions for a temperature T - the seed for this depends on timec() so you will get different velocity distributions for different runs - Of course this is not true if you start your dynamics with T=0 - all the initial velocities will be zero - and you will have identical dynamics (divergences only on very long runs)- small changes of the temperature (1K) (this dipends however on the temperature control chosen) could remain hidden for many steps since the coupled electrons-ions system has a finite relaxation time. Moreover - if you want to have independent trajectories to calculate ensemble averages - you can create them using the randomize coordinates keyword (see manual) followed by a quench bo (see manual) - without having to randomize the initial coordinates by hand. Ciao. Alessandro CURIONI, PhD Research Staff Member Computational Biochemistry and Material Science group IBM Research Division - Zurich Research Laboratory Saumerstrasse 4 8003 Rueschlikon - Switzerland e-mail: cur at zurich.ibm.com www: www.zurich.ibm.com Tel: +41-1-7248633 Fax: +41-1-7248958 Axel Kohlmeyer Archilles , Sent by: cpmd-list-bounces cc @cpmd.org Subject Re: [CPMD-list] How to rerun the 12/08/2004 06:36 same job for statistical purpose? PM On Wed, 8 Dec 2004, Archilles wrote: dear peng, AP> Dear all, AP> AP> AP> I tried to rerun the same CPMD simulation job several times to obtain AP> statistical sense of multiple simulations. By "the same CPMD AP> simulation job ", I mean the identical input file. But what I got is AP> the identical output files. well, if you start every time from the same coordinates and electron structure (i.e. the same RESTART file), you should get the same trajectory for quite a while until some numerical noise kicks in and the trajectories will gradually diverge. if you use the restart written at the end of each simulation to start the next run, there should be differences. AP> After changing the temperature by 1 K, each step KS energy remains the AP> same with two different runs. that depends on what kind of thermostatting you use. with TEMPCONTROL IONS for example, the change by 1K will only affect the simulation, if the instantaneous temperature with be outside of the given bounds. it may be helpful, if you'd post your input (or at least the part up to the coordinates section, if you have a large system). AP> The trajectory also remains the same for two runs. AP> AP> What I expected is that each run are simillar, but quite different AP> from each other. Maybe each run the program use the same random seed AP> to start the simulation, which leads to the same results. Is there any why a random seed? you are doing molecular dynamics, in which the new positions are determined from the old positions of the atoms and the forces on them. AP> way to change it each time? Therefore, I can run the same job more AP> than once, and get different results to inspect the statistical AP> properties of the system. due to ergodicity hypothesis, you only have to run the MD long enough to sample phase space, povided you are in equilibrium, and the average over them. of course you could also use different starting coordinates and thus have independent trajectories, but those you'd have to create yourself. regards, axel kohlmeyer. AP> AP> Thank you very much. AP> AP> Peng AP> _______________________________________________ AP> CPMD-list mailing list AP> CPMD-list at cpmd.org AP> http://cpmd.org/mailman/listinfo/cpmd-list AP> AP> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. _______________________________________________ CPMD-list mailing list CPMD-list at cpmd.org http://cpmd.org/mailman/listinfo/cpmd-list From hutter at pci.unizh.ch Thu Dec 9 13:10:36 2004 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Thu, 9 Dec 2004 13:10:36 +0100 (MET) Subject: [CPMD-list] Phonon linear response calculation question In-Reply-To: <41C30B2C@OrangeMail> References: <41C30B2C@OrangeMail> Message-ID: Hi did you use VIBRATIONAL ANALYSIS LR ? This option seems to be brocken and has at least one known bug when used together with Goedecker PP. Please use either finite differences or the linear response code with the Keyword LINEAR RESPONSE (see manual) regards Juerg Hutter ---------------------------------------------------------- Juerg Hutter Phone : ++41 1 635 4491 Physical Chemistry Institute FAX : ++41 1 635 6838 University of Zurich E-mail: hutter at pci.unizh.ch Winterthurerstrasse 190 CH-8057 Zurich, Switzerland ---------------------------------------------------------- On Wed, 1 Dec 2004, mkosmows wrote: > Dear CPMD Community: > > I have been studying a system that gives a good geometry optimization, without > negative frequencies using finite differences for vibrational analysis. > However, when I try to perform a vibrational analysis by linear response, I > see several messages: WARNING! First order density integral (R space) > n.xxxEdd, where dd ranges from -6 to -8, and the system fails to converge. > > What should I try to do to get the linear response to converge? > > Thank you, > > Mark Kosmowski > Graduate Student > Chemistry Department > Syracuse University > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From archilles02 at gmail.com Thu Dec 9 17:13:54 2004 From: archilles02 at gmail.com (Archilles) Date: Thu, 9 Dec 2004 11:13:54 -0500 Subject: [CPMD-list] How to rerun the same job for statistical purpose? In-Reply-To: References: Message-ID: Thank you all for your help. After reading all the replies, I think I have the following options to do what I want: 1) Run a certain LONG time, I will get good enough statistical simulation results 2) Change the default random number generator DURAND to a different one, then recompile the CPMD code. 3) Use RANDOMIZE COORDINATES combined with QUENCH BO keywords to randomize the optimized initial position Since I am interested in selectivity of epoxide ring openning (two possible positions), once the ring openned, I cannot afford to run it until the reaction reverse and happen again: it take about 80 hours to see the ring openning, and even after 200 hours running the system remained as product. Here I would like to try RANDOMIZE COORDINATES with QUENCH BO method. Here is the input file I am using. With "# New Line", it means I just added these lines. Thanks again for all of you. Best regards, Peng &CPMD MOLECULAR DYNAMICS CP RESTART WAVEFUNCTION COORDINATES LATEST RANDOMIZE COORDINATES #New Line 0.03 #New Line QUENCH BO #New Line TEMPERATURE 401.0 NOSE IONS MASSIVE 300.0 2500.0 NOSE ELECTRONS 0.02 10000.0 TRAJECTORY SAMPLE 10 TIMESTEP 4.0 EMASS 600.0 STORE 1000 &END &SYSTEM ANGSTROM SYMMETRY 0 CHARGE 0.0 CELL 15.0 1.0 1.0 0.0 0.0 0.0 CUTOFF 70.0 &END &DFT NEWCODE FUNCTIONAL BLYP GC-CUTOFF 5.0E-06 &END &ATOMS *C_SG_BLYP LMAX=P 22 -6.9130 1.3380 -1.9970 -5.7840 2.2900 -1.5960 -6.9190 3.7400 0.0690 -7.3940 5.1700 0.3920 -8.4160 5.5820 -0.6650 -6.2570 6.2120 0.5080 -6.7610 7.5060 1.1690 -5.6270 8.5220 1.3030 -5.0740 8.8240 -0.0890 -7.6830 1.9180 -3.1830 -8.2440 3.2810 -2.7830 -7.1100 4.2350 -2.3700 -7.6660 5.6270 -1.9930 -6.5990 6.7350 -1.9070 -4.5670 7.5340 -0.7380 -3.9110 5.5590 -4.9450 -2.1500 4.7170 -3.5660 -1.3830 6.0130 -3.3180 -0.6140 5.7760 -1.8780 -1.0240 4.3720 -1.4430 -1.5720 4.3780 -0.0050 2.3010 5.2530 -4.7730 *O_SG_BLYP LMAX=P 4 -3.5560 4.9740 -3.6850 -1.6790 6.5400 -2.1270 -2.0690 3.9290 -2.3520 1.2320 5.0660 -3.9860 *N_SG_BLYP LMAX=P 3 -6.2870 3.6510 -1.2740 -5.6240 6.4910 -0.8120 -2.6290 3.3550 0.1640 *Li_SG_BLYP LMAX=P 1 -4.0840 4.6790 -1.3450 *H_SG_BLYP LMAX=S 40 -5.2530 1.8710 -0.7400 -5.0860 2.3580 -2.4320 -6.2030 3.4310 0.8320 -7.7790 3.0730 0.1250 -7.9050 5.1240 1.3560 -8.8470 6.5570 -0.4430 -9.2360 4.8660 -0.6940 -5.4970 5.7960 1.1700 -7.1450 7.2790 2.1650 -7.5590 7.9680 0.5910 -6.0100 9.4400 1.7510 -4.8380 8.1180 1.9390 -5.8470 9.2870 -0.7030 -4.2450 9.5270 0.0040 -6.4860 0.3770 -2.2880 -7.5920 1.1710 -1.1600 -7.0190 2.0260 -4.0420 -8.5020 1.2490 -3.4490 -8.7790 3.7010 -3.6360 -8.9550 3.1290 -1.9730 -6.4720 4.3620 -3.2450 -8.3720 5.9270 -2.7700 -7.1080 7.6870 -1.7520 -6.0730 6.7870 -2.8610 -4.1900 7.7630 -1.7360 -3.7380 7.1600 -0.1370 -3.4340 6.5330 -5.0640 -4.9920 5.6920 -4.9880 -3.6080 4.9060 -5.7650 -1.7440 4.1560 -4.4180 -0.9720 6.5860 -4.1590 0.3790 6.1700 -1.6240 -0.1740 3.6820 -1.5260 -1.9880 5.3560 0.2410 -0.7480 4.1770 0.6830 -2.7600 3.2050 1.1620 -2.2520 2.4810 -0.1980 3.3160 5.1330 -4.2670 2.3840 6.2830 -5.2580 2.3850 4.5490 -5.6690 &END On Thu, 9 Dec 2004 10:53:32 +0100, Alessandro Curioni wrote: > > > Some clarifications: > > -the first time you start an MD after a wfn optimization you have > positions assigned but not velocities - the velocity are assigned > randomly using a Maxwell distribution for the ions for a temperature T - > the seed for this depends on timec() so you will get different velocity > distributions for different runs - Of course this is not true if you > start your dynamics with T=0 - all the initial velocities will be zero - > and you will have identical dynamics (divergences only on very long > runs)- small changes of the temperature (1K) (this dipends however on > the temperature control chosen) could remain hidden for many steps since > the coupled electrons-ions system has a finite relaxation time. > Moreover - if you want to have independent trajectories to calculate > ensemble averages - you can create them using the randomize coordinates > keyword (see manual) followed by a quench bo (see manual) - without having > to randomize the initial coordinates by hand. > > Ciao. > > Alessandro CURIONI, PhD > Research Staff Member > Computational Biochemistry and Material Science group > IBM Research Division - Zurich Research Laboratory > Saumerstrasse 4 > 8003 Rueschlikon - Switzerland > e-mail: cur at zurich.ibm.com > www: www.zurich.ibm.com > Tel: +41-1-7248633 > Fax: +41-1-7248958 > > Axel Kohlmeyer > heochem.ruhr-uni- To > bochum.de> Archilles , > Sent by: > cpmd-list-bounces cc > @cpmd.org > Subject > Re: [CPMD-list] How to rerun the > 12/08/2004 06:36 same job for statistical purpose? > PM > > > > > On Wed, 8 Dec 2004, Archilles wrote: > > dear peng, > > AP> Dear all, > AP> > AP> > AP> I tried to rerun the same CPMD simulation job several times to obtain > AP> statistical sense of multiple simulations. By "the same CPMD > AP> simulation job ", I mean the identical input file. But what I got is > AP> the identical output files. > > well, if you start every time from the same coordinates and > electron structure (i.e. the same RESTART file), you should get > the same trajectory for quite a while until some numerical > noise kicks in and the trajectories will gradually diverge. > > if you use the restart written at the end of each simulation > to start the next run, there should be differences. > > AP> After changing the temperature by 1 K, each step KS energy remains the > AP> same with two different runs. > > that depends on what kind of thermostatting you use. > with TEMPCONTROL IONS for example, the change by 1K will > only affect the simulation, if the instantaneous temperature > with be outside of the given bounds. > > it may be helpful, if you'd post your input (or at least the > part up to the coordinates section, if you have a large system). > > AP> The trajectory also remains the same for two runs. > AP> > AP> What I expected is that each run are simillar, but quite different > AP> from each other. Maybe each run the program use the same random seed > AP> to start the simulation, which leads to the same results. Is there any > > why a random seed? you are doing molecular dynamics, in which the > new positions are determined from the old positions of the atoms > and the forces on them. > > AP> way to change it each time? Therefore, I can run the same job more > AP> than once, and get different results to inspect the statistical > AP> properties of the system. > > due to ergodicity hypothesis, you only have to run the MD long > enough to sample phase space, povided you are in equilibrium, > and the average over them. of course you could also use different > starting coordinates and thus have independent trajectories, but > those you'd have to create yourself. > > regards, > axel kohlmeyer. > > AP> > AP> Thank you very much. > AP> > AP> Peng > AP> _______________________________________________ > AP> CPMD-list mailing list > AP> CPMD-list at cpmd.org > AP> http://cpmd.org/mailman/listinfo/cpmd-list > AP> > AP> > > -- > > ======================================================================= > Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de > Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 > Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 > D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ > ======================================================================= > If you make something idiot-proof, the universe creates a better idiot. > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > > > http://cpmd.org/mailman/listinfo/cpmd-list > From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Thu Dec 9 18:59:27 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Thu, 9 Dec 2004 18:59:27 +0100 (CET) Subject: [CPMD-list] How to rerun the same job for statistical purpose? In-Reply-To: Message-ID: On Thu, 9 Dec 2004, Archilles wrote: dear peng, a few remarks to your post. - there are more ways to achieve what you want: a) you could run a normal MD and use constraints to keep your reaction from happening and then start an MD from several selected, decorrelated coordinate snapshots along the trajectory. b) you could use metadynamics to determine the free energy profiles for both reaction pathways. - 200 hours (is this serial or parallel?) is not exactly excessive for cpmd calculations of larger systems. i know of simulations that have been running over a large number (20-200) processors for weeks and months. - there are some problems with your input: a) your supercell is much too small. you are using SYMMETRY 0 yet your electron density is not zero at the box border (in fact it 'wraps around', as can be easily seen from creating a DENSITY.cube file, and then visualize it ). please see the manual for the requirements of the HOCKNEY poisson solver. b) i assume you use pseudopotentials from the goedecker-hartwigsen library. a plane wave cutoff of 70.0 is (far) too small for those. AFAICT, you need at least 120ry, probably 150ry (thanks to the oxygen being rather 'hard'). c) a high GC-CUTOFF of 5.0e-6 is only needed for low CUTOFF calculations (e.g. for vanderbilt ultra-soft pseudopotentials with 25ry cutoff). for high cutoff calculations a much lower value can/should be used. AP> Thank you all for your help. AP> AP> After reading all the replies, I think I have the following options to AP> do what I want: AP> 1) Run a certain LONG time, I will get good enough statistical AP> simulation results AP> AP> 2) Change the default random number generator DURAND to a different AP> one, then recompile the CPMD code. AP> AP> 3) Use RANDOMIZE COORDINATES combined with QUENCH BO keywords to AP> randomize the optimized initial position AP> AP> Since I am interested in selectivity of epoxide ring openning (two AP> possible positions), once the ring openned, I cannot afford to run it AP> until the reaction reverse and happen again: it take about 80 hours to AP> see the ring openning, and even after 200 hours running the system AP> remained as product. Here I would like to try RANDOMIZE COORDINATES AP> with QUENCH BO method. AP> AP> Here is the input file I am using. With "# New Line", it means I just AP> added these lines. AP> AP> Thanks again for all of you. AP> AP> Best regards, AP> Peng [...] -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From wolfi at mittelerde.physik.uni-konstanz.de Thu Dec 9 22:34:40 2004 From: wolfi at mittelerde.physik.uni-konstanz.de (Wolfram Quester) Date: Thu, 9 Dec 2004 22:34:40 +0100 Subject: [CPMD-list] Clearification in the manual In-Reply-To: References: <20041203103615.GA11439@halley.zuhause> Message-ID: <20041209213439.GA3691@halley.zuhause> Dear Axel, On Fri, Dec 03, 2004 at 12:45:14PM +0100, Axel Kohlmeyer wrote: > On Fri, 3 Dec 2004, Wolfram Quester wrote: > > dear wolfram, > > thanks for the updates. i am currently working on updating the > manual for the next release, so i will see to it, that it gets > included this time. I attach an additional update which adds a fix for a typo and a link from the explanation of "POISSON SOLVER" to the section about "Cell Size for Cluster Calculations". Since this section is quite general I'd suggest to rename it into "Calculations of isolated systems or something like this. Another thing is that "POISSON SOLVER" mentions references to the literature for HOCKNEY and TUCKERMAN but not for MORTENSEN. I guess this is not deliberate. > > if anybody else has suggestions, changes, comments, etc. > please send me your patches, texts, notes as soon as possible > and i will try to include as much as possible. > > thanks in advance, > > axel kohlmeyer. Thanks for considering, Wolfi -------------- next part -------------- --- manual.tex.orig 2004-12-03 19:30:13.000000000 +0100 +++ manual.tex 2004-12-09 22:12:33.664753632 +0100 @@ -1379,7 +1379,7 @@ wavefunction optimization cycles, the convergence criteria for the wavefunction are relaxed by a factor of two. A geometry optimization step resets the criteria to the unrelaxed values. By default, the criteria for - wavefunction convergence are never relaxed.} + wavefunction convergence are never relaxed.\\ % When starting a geometry optimization from an unconverged wavefunction, the nuclear gradient and therefore the adaptive tolerance of the electronic @@ -1387,7 +1387,7 @@ applied at the beginning, a convergence criterion for the wavefunction of the initial geometry can be supplied with {\bf CONVERGENCE INITIAL}. By default, the initial convergence criterion is equal to the full - convergence criterion. + convergence criterion.} \spekeyword{CONVERGENCE}{}{[ORBITALS, GEOMETRY, CELL]}{}{\&CPMD}{CONVERGENCE 2} \desc{The convergence criteria for optimization runs is specified. \\ @@ -2566,7 +2566,11 @@ method~\cite{Hockney70} or Martyna and Tuckerman's method~\cite{Martyna99} is used. The smoothing parameter (for Hockney's method) or $L \times \alpha$ for Tuckerman's method can be read from the - next line using the {\bf PARAMETER} keyword.} + next line using the {\bf PARAMETER} keyword. + + For more information about the usage of this parameter see also + section \ref{hints:symm0}.} + \keyword{POLAK}{}{}{}{\&RESP} \desc{ -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/pgp-signature Size: 189 bytes Desc: Digital signature Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041209/d31c6360/attachment.pgp From Reinout.Declerck at UGent.be Fri Dec 10 00:24:53 2004 From: Reinout.Declerck at UGent.be (Reinout Declerck) Date: Fri, 10 Dec 2004 00:24:53 +0100 Subject: [CPMD-list] Looking for TM pseudos for Kalium (Potassium) PBE and Blyp Message-ID: <1102634693.41b8dec55a861@mail.ugent.be> Hi all, I am looking for the TM pseudos of Kalium (Potassium), using PBE and using BLYP. They are not included in de CPMD nor in the contrib section. I would be very grateful if anyone would want to share them with me. Many thanks in advance, Reinout Declerck -- From piana at power.curtin.edu.au Thu Dec 9 20:03:49 2004 From: piana at power.curtin.edu.au (Stefano Piana) Date: Fri, 10 Dec 2004 03:03:49 +0800 Subject: [CPMD-list] Gold pseudopotentials and cell parameters Message-ID: <41B8A195.1000802@power.curtin.edu.au> Dear CPMD users, I am still generating MT PBE gold pseudopotentials with not a lot of success so far. At the moment I am able to generate pseudopotentials that give a reasonable geometry for the gold dimer but that have serious convergence problems when I try to simulate the bulk gold. I tried to generate the pseudos from the Au and Au+ atom, but they do not differ much. I tried with and without NLCC but, again, not much difference there. I tried both LOC=S;P and D. LOC=S seems to give the best results. I also played a bit with the cutoff (from 50 to 80) and with the GC-CUTOFF (from 1e-6 to 5e-5) but these do not seem to change things much, a cutoff of 50 and a GC-CUTOFF of 5e-6 seem to be reasonable. Somebody suggested me that I should use a _LARGE_ number of K-Points for the bulk gold. Although I tried to run with up to 40 K-Points, I still have convergence problems and moreover it is not possible to optimize the cell with K-POints, therefore I cannot calculate the bulk properties of gold with my pseudo. An alternative is to use a bigger cell. I tried to run with 2x2x2 supercell containing 32 gold atoms, but still convergence problems arise (i.e. the wavefunction never converges). I tried also INITIALIZE WAVEFUNCTION RANDOM and to run a few steps of PCG MINIMIZE before switching to ODIIS. The second method sometimes works, but convergence seems to be a bit erratic. At the moment I am including only the 6S and 5D in the valence. IF I include the 5P as well I get very good results for the gold dimer (as expected from the literature), but the calculation is more expensive and it looks like the convergence problems for the solid state worsen. I would like to have some suggestions. If anybody has already generated a MT pseudopotential for gold could he send it to me so that I can compare with my pseudos? Stefano -- Nanochemistry Research Institute Curtin University of Technology GPO Box U1987 Perth 6845 - Western Australia tel. +61 8 9266 2687 piana at power.curtin.edu.au From ejl7240 at chemail.tamu.edu Fri Dec 10 04:46:13 2004 From: ejl7240 at chemail.tamu.edu (Eduardo J. Lamas) Date: Thu, 9 Dec 2004 21:46:13 -0600 Subject: [CPMD-list] Gold pseudopotentials and cell parameters In-Reply-To: <41B8A195.1000802@power.curtin.edu.au> Message-ID: <001401c4de6a$cb3b5760$0ee35ba5@ch0316> Dear Stefano: In the cpmd download are (contrib directory, file pseudo_ext.tar.gz) there is a Au MT pseudopotential. It is also nice because it has information about the reference states (one for s and d channels and the other for the p channel) used to build it so you can use Haman PP code in case you want to reproduce it. If I were you I will use GAUSS-HERMIT=15 instead of KLEINMAN-BYLANDER for the calculation of the non local part of the PP as it is in general recommended for transition metals. Regards, Eduardo -----Original Message----- From: cpmd-list-bounces at cpmd.org [mailto:cpmd-list-bounces at cpmd.org] On Behalf Of Stefano Piana Sent: Thursday, December 09, 2004 1:04 PM To: cpmd-list at cpmd.org Subject: [CPMD-list] Gold pseudopotentials and cell parameters Dear CPMD users, I am still generating MT PBE gold pseudopotentials with not a lot of success so far. At the moment I am able to generate pseudopotentials that give a reasonable geometry for the gold dimer but that have serious convergence problems when I try to simulate the bulk gold. I tried to generate the pseudos from the Au and Au+ atom, but they do not differ much. I tried with and without NLCC Au+ but, again, not much difference there. I tried both LOC=S;P and D. LOC=S seems to give the best results. I also played a bit with the cutoff (from 50 to 80) and with the GC-CUTOFF (from 1e-6 to 5e-5) but these do not seem to change things much, a cutoff of 50 and a GC-CUTOFF of 5e-6 seem to be reasonable. Somebody suggested me that I should use a _LARGE_ number of K-Points for the bulk gold. Although I tried to run with up to 40 K-Points, I still have convergence problems and moreover it is not possible to optimize the cell with K-POints, therefore I cannot calculate the bulk properties of gold with my pseudo. An alternative is to use a bigger cell. I tried to run with 2x2x2 supercell containing 32 gold atoms, but still convergence problems arise (i.e. the wavefunction never converges). I tried also INITIALIZE WAVEFUNCTION RANDOM and to run a few steps of PCG MINIMIZE before switching to ODIIS. The second method sometimes works, but convergence seems to be a bit erratic. At the moment I am including only the 6S and 5D in the valence. IF I include the 5P as well I get very good results for the gold dimer (as expected from the literature), but the calculation is more expensive and it looks like the convergence problems for the solid state worsen. I would like to have some suggestions. If anybody has already generated a MT pseudopotential for gold could he send it to me so that I can compare with my pseudos? Stefano -- Nanochemistry Research Institute Curtin University of Technology GPO Box U1987 Perth 6845 - Western Australia tel. +61 8 9266 2687 piana at power.curtin.edu.au _______________________________________________ CPMD-list mailing list CPMD-list at cpmd.org http://cpmd.org/mailman/listinfo/cpmd-list From Ari.P.Seitsonen at iki.fi Fri Dec 10 13:46:01 2004 From: Ari.P.Seitsonen at iki.fi (Ari P Seitsonen) Date: Fri, 10 Dec 2004 13:46:01 +0100 (CET) Subject: [CPMD-list] Gold pseudopotentials and cell parameters In-Reply-To: <41B8A195.1000802@power.curtin.edu.au> References: <41B8A195.1000802@power.curtin.edu.au> Message-ID: Dear Stefano, Not much about pseudo (well, you CERTAINLY shouldn't use LOC=D, you get ghosts!), your pseudo is probably okay (otherwise I can give you one). However bulk gold is METALLIC, you'll certainly have problems with ODIIS and PCG; there are too many states around the Fermi energy. You have to use broadening (FREE ENERGY FUNCTIONAL), or if you only want to dynamics, you can try using a thermostat for the electrons. Or maybe I misunderstood your problem. Greetings from Zurich, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstrasse 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland On Fri, 10 Dec 2004, Stefano Piana wrote: > Dear CPMD users, > I am still generating MT PBE gold pseudopotentials with not a lot of success > so far. > At the moment I am able to generate pseudopotentials that give a reasonable > geometry for the gold dimer but that have serious convergence problems when I > try to simulate the bulk gold. I tried to generate the pseudos from the Au and > Au+ atom, but they do not differ much. I tried with and without NLCC but, > again, not much difference there. > I tried both LOC=S;P and D. LOC=S seems to give the best results. I also > played a bit with the cutoff (from 50 to 80) and with the GC-CUTOFF (from 1e-6 > to 5e-5) but these do not seem to change things much, a cutoff of 50 and a > GC-CUTOFF of 5e-6 seem to be reasonable. > > Somebody suggested me that I should use a _LARGE_ number of K-Points for the > bulk gold. Although I tried to run with up to 40 K-Points, I still have > convergence problems and moreover it is not possible to optimize the cell with > K-POints, therefore I cannot calculate the bulk properties of gold with my > pseudo. An alternative is to use a bigger cell. I tried to run with 2x2x2 > supercell containing 32 gold atoms, but still convergence problems arise (i.e. > the wavefunction never converges). I tried also INITIALIZE WAVEFUNCTION RANDOM > and to run a few steps of PCG MINIMIZE before switching to ODIIS. The second > method sometimes works, but convergence seems to be a bit erratic. > > At the moment I am including only the 6S and 5D in the valence. IF I include > the 5P as well I get very good results for the gold dimer (as expected from > the literature), but the calculation is more expensive and it looks like the > convergence problems for the solid state worsen. > I would like to have some suggestions. If anybody has already generated a MT > pseudopotential for gold could he send it to me so that I can compare with my > pseudos? > > Stefano > -- > Nanochemistry Research Institute > Curtin University of Technology > GPO Box U1987 > Perth 6845 - Western Australia > tel. +61 8 9266 2687 > piana at power.curtin.edu.au > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From bob at bob.usuhs.mil Fri Dec 10 15:26:08 2004 From: bob at bob.usuhs.mil (Robert Williams) Date: Fri, 10 Dec 2004 09:26:08 -0500 Subject: [CPMD-list] Qusestion about the functionality of &VDW In-Reply-To: References: Message-ID: <41B9B200.4020102@bob.usuhs.mil> Dear List, With respect to VDW CORRECTION, it is not clear from the manual or from the examples how the parameters should be chosen. Of the parameters: type, i, j, \alpha_{ij}, R^{ij}_m, \beta_{ij} only the "type" of C6 is explained. (My notation is in TeX.) i,j: I gather from the source that i and j are the indexes of the atom types in the order that they are listed in the &ATOMS section. \alpha_{ij}: has to be calculated by hand using tables I and II and equation 7 from Elstner et al., I gather. However, when I do this I do not get values that are close to the values used in the cpmd/contrib/CPMD-test/vdw examples. Please someone correct me if I've made a dumb mistake. It would be very useful to know what units are expected, since three of the papers I've read all use different units for the C_6 coefficients, J nm^6 mol^{-1} (S. Grimme), \AA^6 kcal/mol (S. Serra et al. Chem. Phys. Let. 331 (2000) 339-345, one of the references Axel refers to below), and in the Elstner paper, eV/\AA^6 (!? This must surely be a typographical error in this paper. It should be eV \AA^6/mol.) The source is not informative here. The reference, M. Elstner et al., gives a damping term in equation 8 that appears to be different from that given in the cpmd manual under "VDW CORRECTION", so it is not clear how R^{ij}_m is determined. Likewise, \beta_{ij} (Elstner's "d*" in his eqn. 8), is also in question because the form of the damping terms is quite different in the manual compared to Elstner et al., a source of concern. After a cursory reading of the cpmd source, and running the examples, I am a little confused about how to choose atom types (i,j), since the types chosen for the ch4-ch4 calculation in the example both appear to be for carbon, where i and j are 1. Should not the dispersion terms here be for H? I'm waiting for an interlibrary loan to read the references by Le Sar (1984, 1987), and Elstner does refer to several other earlier papers that I've not seen yet, so perhaps I'm a little premature to submit this question to the list. Still, the manual should probably contain a little more guidance about the parameters, and about the difference between the implemented damping term and the one given in the reference. Can anyone clarify this issue? The most comprehensive recent VDW paper I've read is: S. Grimme, J Comput Chem 25: 1463-1473, 2004. Best regards, Bob Williams Axel Kohlmeyer wrote: > On Tue, 7 Dec 2004, Song Huajie wrote: > > HS> Dear CPMD experters, > > dear hj song, > > please have a look at the 'vdw' subdirectory of the > CPMD-test archive. it contains two examples for the > use of this feature. > > you may also want to have a look at > > chem. phys. lett. 331(2000), 339-345 > and > chem. phys. lett. 360(2002), 487-493 > > for two successful applications of the VDW correction. > > HS> To study the dispersion bound systems (organic clusters and solids), I > HS> intend to use the functionality (&VDW) of CPMD that adds van der Waals > HS> (dispersion) term to DFT. Unfortunately, The Manual of CPMD does not > HS> offer more information about it. I would like to know whether or not > HS> to activate the &VDW when performing energy minimization and (or) > HS> molecular dynamics. I am very hopeful that he who has been used this > HS> &VDW can response or offer some input files for carring out this > > i have not used the feature myself, but i only makes sense to me, > to use it consistently for all calculations. > > best regards, > axel kohlmeyer. > > HS> functionality. Your help will be appreciated. > > HS> With best regards, > HS> H.-J. Song > HS> > HS> > HS> > HS> > HS> _______________________________________________ > HS> CPMD-list mailing list > HS> CPMD-list at cpmd.org > HS> http://cpmd.org/mailman/listinfo/cpmd-list > HS> > HS> > -- Dr. Robert Williams Dept. of Biomedical Informatics Uniformed Services University 301-295-3568 From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Fri Dec 10 16:34:14 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Fri, 10 Dec 2004 16:34:14 +0100 (CET) Subject: [CPMD-list] Gold pseudopotentials and cell parameters In-Reply-To: <41B8A195.1000802@power.curtin.edu.au> Message-ID: On Fri, 10 Dec 2004, Stefano Piana wrote: dear stefano, what about the goedecker pbe pseudopotential i sent you? does it not work for you? is it much worse or only slightly? it has been used successfully with a cutoff as little as 45ryd. as a benefit, you don't have to worry about the treatment of the non-local part, as it is already included in the pseudopotential. SP> Somebody suggested me that I should use a _LARGE_ number of K-Points for the SP> bulk gold. Although I tried to run with up to 40 K-Points, I still have SP> convergence problems and moreover it is not possible to optimize the cell with SP> K-POints, therefore I cannot calculate the bulk properties of gold with my to be frank, the k-point support in CPMD is not as good as the support for gamma-point calculations and the direct minimizers don't work as well with k-points. convergence is (sometimes) better when using lanczos, but then again, lanczos is much slower. SP> pseudo. An alternative is to use a bigger cell. I tried to run with 2x2x2 SP> supercell containing 32 gold atoms, but still convergence problems arise (i.e. SP> the wavefunction never converges). I tried also INITIALIZE WAVEFUNCTION RANDOM SP> and to run a few steps of PCG MINIMIZE before switching to ODIIS. The second SP> method sometimes works, but convergence seems to be a bit erratic. you can also switch to lanczos for a few rounds and then go back to odiis. for the gamma point case, this can be automated with the following input: ODIIS NO_RESET=50 5 LANCZOS DIAGONALIZATION RESET=2 which will run a round of lanczos after you had two successive diis resets (which are set to happen not earlier than 50 steps apart). what also happens occasionally, is that you converge to the wrong state. one way to get out of this, is to do a car-parrinello run with a high electron mass, ANNEALING ELECTRONS and _all_ atom positions fixed to get the electron structure optimized. i've tried that recently quite successfully on some otherwise pathological cases. SP> At the moment I am including only the 6S and 5D in the valence. IF I include SP> the 5P as well I get very good results for the gold dimer (as expected from SP> the literature), but the calculation is more expensive and it looks like the SP> convergence problems for the solid state worsen. yep, that is to be expected. as ari already pointed out: gold is a metal, and using the free energy functional is a method implemented in cpmd to deal with that. however, there have been meaningful simulations of metals (e.g. gold, check out the mailing list archives), but you need to carefully tune your thermostats and watch your simulation like a raw egg. as for optimizing the cell: generally the best way of calculating the equilibrium lattice constant and the bulk modulus, is to perform a series of single point calculations with varying lattice constant and then do a Murnaghan fit. with a variable cell calculation in CPMD you don't have (in general) a constant cutoff, but constant number of plane waves, so when the cell changes, your 'effective' cutoff changes. which in turn requires that the stress tensor is not only reasonably converged (which already requires a much higher cutoff than for converged forces) but also _very_ well converged, so that the change in the effective cutoff has no side effect. in short: don't do it unless you really, really need it. there is a CONSTANT CUTOFF keyword, that tries to avoid that constant plane wave problem, but i don't know where and how well this works. you may want to check out the referred literature. but the requirement of having a converged stress tensor still holds. try it out for a simple case (e.g. bulk silicon), you will be surprised (i was). best regards, axel. SP> I would like to have some suggestions. If anybody has already generated a MT SP> pseudopotential for gold could he send it to me so that I can compare with my SP> pseudos? SP> SP> Stefano SP> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From nevil at fermi.kaist.ac.kr Sat Dec 11 14:31:49 2004 From: nevil at fermi.kaist.ac.kr (Nevil) Date: Sat, 11 Dec 2004 22:31:49 +0900 Subject: [CPMD-list] Questions of potential function and the visualization of bulk system Message-ID: <001901c4df85$c500b9a0$333ef88f@nurapt69oqv9ii> Hi everyone: I have two questions one is about the potential function and another for the visualization of bulk system. 1,For the potential function: CPMD uses the Busing potential function which doesn't include the cation-anion interactions. Is it possible to use Morse potential function which first has the same form as Busing function but then has one Morse-type potential more in it. 2,For the visualization of the bulk system: I want to follow the example for the visualization of the bulk system in this website: http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-vmd/part5.html#chap7_sect5 But I don't know how to get the .cube file which has many moleculars in it. My .cube file just has one isolated molecular. Is there anyone can help me? Thank you very much. Merry Christmas. ^^ Regards. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041211/5471a140/attachment.html From nevil at fermi.kaist.ac.kr Sun Dec 12 05:26:32 2004 From: nevil at fermi.kaist.ac.kr (Nevil) Date: Sun, 12 Dec 2004 13:26:32 +0900 Subject: [CPMD-list] How to get physical parameters of material from the result of cpmd? Message-ID: <001001c4e002$c2192240$333ef88f@nurapt69oqv9ii> Hi everyone: I am a beginner of CPMD. I want to use CPMD to simulate the thermal parameters of material. So I need the physical parameters of material after MD simulation, such as volume (m*3/mol), density (g/mol), lattice parameter, and MSD. But in the standard output file of CPMD, i just can find the final result of energies. I think the following part of ouput is from the restart file before MD simulation. And also it's not enough for the parameters. So how can I get the physical parameters of material from the final result? It's a simple question but i can't find solution in cpmd manual. Is there anyone can help me? Thank you very much. ************************** SUPERCELL *************************** THIS IS AN ISOLATED SYSTEM CALCULATION POISSON EQUATION SOLVER : HOCKNEY COULOMB SMOOTHING RADIUS : 0.810 SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 11.33836 CELL DIMENSION: 11.3384 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 1457.63994 LATTICE VECTOR A1(BOHR): 11.3384 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 11.3384 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 11.3384 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0882 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0882 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0882 REAL SPACE MESH: 72 72 72 WAVEFUNCTION CUTOFF(RYDBERG): 80.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 320.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 8779 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 70453 **************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041212/c0cb5d1a/attachment.html From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Sun Dec 12 19:54:49 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Sun, 12 Dec 2004 19:54:49 +0100 (CET) Subject: [CPMD-list] How to get physical parameters of material from the result of cpmd? In-Reply-To: <001001c4e002$c2192240$333ef88f@nurapt69oqv9ii> Message-ID: On Sun, 12 Dec 2004, Nevil wrote: N> Hi everyone: N> N> I am a beginner of CPMD. I want to use CPMD to simulate the thermal parameters of material. N> So I need the physical parameters of material after MD simulation, N> such as volume (m*3/mol), density (g/mol), lattice parameter, and MSD. dear nevil, most of these numbers are _input_. i.e. you have to set the size of the simulation cell (via CELL), which also implicitely gives you the lattice parameter. with the number and weight of the atoms in your input, you also can similarly calculate the density of your 'material'. for the mean squared displacement (MSD) you simply follow the instructions in an introductory molecular dynamics textbook. the coordinates and velocities of your atoms are in the TRAJECTORY (in atomic units) and the TRAJEC.xyz (in angstrom, if requested) files. N> N> But in the standard output file of CPMD, i just can find the final N> result of energies. N> I think the following part of ouput is from the restart file before N> MD simulation. And also it's not enough for the parameters. N> So how can I get the physical parameters of material from the final result? N> It's a simple question but i can't find solution in cpmd manual. the following output are the supercell and plane wave basis parameters, as they were specified in the input file or derived from input parameters. regards, axel kohlmeyer. N> Is there anyone can help me? N> Thank you very much. N> N> ************************** SUPERCELL *************************** N> THIS IS AN ISOLATED SYSTEM CALCULATION N> POISSON EQUATION SOLVER : HOCKNEY N> COULOMB SMOOTHING RADIUS : 0.810 N> SYMMETRY: SIMPLE CUBIC N> LATTICE CONSTANT(a.u.): 11.33836 N> CELL DIMENSION: 11.3384 1.0000 1.0000 0.0000 0.0000 0.0000 N> VOLUME(OMEGA IN BOHR^3): 1457.63994 N> LATTICE VECTOR A1(BOHR): 11.3384 0.0000 0.0000 N> LATTICE VECTOR A2(BOHR): 0.0000 11.3384 0.0000 N> LATTICE VECTOR A3(BOHR): 0.0000 0.0000 11.3384 N> RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0882 0.0000 0.0000 N> RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0882 0.0000 N> RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0882 N> REAL SPACE MESH: 72 72 72 N> WAVEFUNCTION CUTOFF(RYDBERG): 80.00000 N> DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 320.00000 N> NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 8779 N> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 70453 N> **************************************************************** N> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Sun Dec 12 20:05:56 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Sun, 12 Dec 2004 20:05:56 +0100 (CET) Subject: [CPMD-list] Questions of potential function and the visualization of bulk system In-Reply-To: <001901c4df85$c500b9a0$333ef88f@nurapt69oqv9ii> Message-ID: On Sat, 11 Dec 2004, Nevil wrote: N> Hi everyone: N> N> I have two questions one is about the potential function and another N> for the visualization of bulk system. N> 1,For the potential function: CPMD uses the Busing potential function N> which doesn't include the cation-anion interactions. Is it possible to N> use Morse potential function which first has the same form as Busing N> function but then has one Morse-type potential more in it. can you please elaborate a little more, for what you want to use explicite potential functions. your statement is a little confusing. N> 2,For the visualization of the bulk system: N> I want to follow the example for the visualization of the bulk system in this website: N> http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-vmd/part5.html#chap7_sect5 N> But I don't know how to get the .cube file which has many moleculars in it. My .cube file just has one isolated molecular. you can only see so many atoms/molecules, than your supercell contains. if you want to visualize a periodic images of the supercell, you can either use the -rep switch of cpmd2cube or use the periodic display facility of VMD. for the latter case, you may want to download (and test) the latest pre-release version of VMD from: http://www.ks.uiuc.edu/Research/vmd/alpha/ which contains several corrections in the handling of periodic system and an improved cubefile reader plugin. regards, axel kohlmeyer. N> N> Is there anyone can help me? N> N> Thank you very much. N> N> Merry Christmas. N> ^^ N> N> Regards. N> N> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From Yixuan.Wang at chemail.tamu.edu Mon Dec 13 01:16:00 2004 From: Yixuan.Wang at chemail.tamu.edu (Yixuan Wang) Date: Sun, 12 Dec 2004 18:16:00 -0600 Subject: [CPMD-list] ionic system Message-ID: <1102896960.9bbfb6e0Yixuan.Wang@chemail.tamu.edu> Dear All, Is is posssible to simulate an ionic system ( i.e., with net charge) with CPMD as 3-demisional perodic boundary condition is applied? In other words, does the system have to be neutral? Thanks for your comments, Y. Wang From eduard.schreiner at theochem.ruhr-uni-bochum.de Mon Dec 13 08:27:49 2004 From: eduard.schreiner at theochem.ruhr-uni-bochum.de (Eduard Schreiner) Date: Mon, 13 Dec 2004 08:27:49 +0100 Subject: [CPMD-list] ionic system In-Reply-To: <1102896960.9bbfb6e0Yixuan.Wang@chemail.tamu.edu> References: <1102896960.9bbfb6e0Yixuan.Wang@chemail.tamu.edu> Message-ID: <41BD4475.4020102@theochem.ruhr-uni-bochum.de> Yixuan Wang wrote: > Dear All, > > Is is posssible to simulate an ionic system ( i.e., with net charge) with CPMD as 3-demisional perodic boundary condition is applied? In other words, does the system have to be neutral? > Thanks for your comments, > > Y. Wang > > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > > hi, as far as I understood, it is possible. A compensating charged background will be added to the system in order to make it neutral. Eddi -- -- ======================================================================= Eduard Schreiner e-mail: eduard.schreiner at rub.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-22121 Ruhr-Universitaet Bochum - NC 03/52 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.rub.de ======================================================================= From aklix at utnl.jp Mon Dec 13 08:47:19 2004 From: aklix at utnl.jp (Axel Klix) Date: Mon, 13 Dec 2004 16:47:19 +0900 Subject: [CPMD-list] Memory usage Message-ID: <41BD4907.5090902@utnl.jp> Dear all, I just installed a new PC with a RedHat 9 Linux and apparently 3GB of memory (the specs say it has 4GB, though...) I'm trying to run the attached problem, however, I cannot increase the cut-off above 55 without having cpmd terminate and complaining about not enough memory. However, at a cutoff of 55 it uses only 30% of the physical memory. Can anybody help me? Thank you very much in advance. Axel -- Axel Klix University of Tokyo, NERL Tokaimura Phone: +81 - (0)29-287-8918 email: aklix at utnl.jp -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: error.txt Url: http://cpmd.org/pipermail/cpmd-list/attachments/20041213/138c9e5e/attachment.txt -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: Flibe_T.in Url: http://cpmd.org/pipermail/cpmd-list/attachments/20041213/138c9e5e/attachment.cc From bala at jncasr.ac.in Mon Dec 13 09:26:40 2004 From: bala at jncasr.ac.in (Prof. Balasubramanian Sundaram) Date: Mon, 13 Dec 2004 13:56:40 +0530 Subject: [CPMD-list] Memory usage References: <41BD4907.5090902@utnl.jp> Message-ID: <41BD5240.508D9C97@jncasr.ac.in> Dear Axel, I could run your input file here on 3-CPUs of our distributed memory cluster (each node is a Pentium 4 with 1GB RAM). At step 5 of the minimization run, the process was taking 219MB of memory on each processor. So, the total job on a single CPU should take around 600MB memory or so. Oops! As I was typing this mail, I tried running this job on a single node, and it failed memory allocation. So, it could be that the code requires more memory initially to set up things (grid etc..). Have you compiled your kernel for large memory support? The .config file for your kernel should contain a line like this: CONFIG_HIGHMEM4G=y If I understand it right, standard installations of any distribution may not have turned this feature ON. So, you may have to get the source and compile it. This could be one issue. (for the record: the machine I ran it on runs kernel 2.4.22, and is from a Mandrake distribution, with compiler IFORT 8.1.018, and Intel MKL 7.0) Good Luck, Bala Axel Klix wrote: > > Dear all, > > I just installed a new PC with a RedHat 9 Linux and apparently 3GB of > memory (the specs say it has 4GB, though...) > I'm trying to run the attached problem, however, I cannot increase the > cut-off above 55 without having cpmd terminate and complaining about not > enough memory. However, at a cutoff of 55 it uses only 30% of the > physical memory. Can anybody help me? > Thank you very much in advance. > > Axel > > -- > Axel Klix > University of Tokyo, NERL Tokaimura > Phone: +81 - (0)29-287-8918 > email: aklix at utnl.jp > > ------------------------------------------------------------------------ > GENERATE ATOMIC BASIS SET > Li SLATER ORBITALS > 1S ALPHA= 2.6906 OCCUPATION= 2.00 > 2S ALPHA= 0.6396 OCCUPATION= 1.00 > F SLATER ORBITALS > 2S ALPHA= 2.5638 OCCUPATION= 2.00 > 2P ALPHA= 2.5500 OCCUPATION= 5.00 > Be SLATER ORBITALS > 1S ALPHA= 3.6848 OCCUPATION= 2.00 > 2S ALPHA= 0.9560 OCCUPATION= 2.00 > > > INITIALIZATION TIME: 0.47 SECONDS > > *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 80104/ 857492 kBYTES *** > *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 80332/1000684 kBYTES *** > > **************************************************************** > PROCESSOR 0 ALLOCATION OF 30276 WORDS OF MEMORY FAILED > **************************************************************** > > *** MEMORY| THE NEW SIZE OF THE PROGRAM IS 110796/1097716 kBYTES *** > > ================================================================ > BIG MEMORY ALLOCATIONS > PME 52548080 GDE 13137020 > CATOM 12110400 SCR 10542318 > C0 10509608 C2 10509608 > SC0 10509600 EIGR 3828000 > PSI 2590058 YF 2590058 > ---------------------------------------------------------------- > [PEAK NUMBER 72] PEAK MEMORY 138230473 = 1105.8 MBytes > ================================================================ > STOPGM! STACK OF MAIN CALLS: > STOPGM! CALL ATOMWF > > PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (XXMAT) > > ------------------------------------------------------------------------ > ! $Id: cpmd-init-wave.in,v 1.3 2004/04/26 15:23:09 akohlmey Exp $ > ! Wavefunction optimization template for bulk 32 Water. > ! Tested with CPMD v3.7 and v3.5. > > &CPMD > OPTIMIZE WAVEFUNCTION > CONVERGENCE > 1.0e-6 1.0e-6 > SPLINE POINTS > 5001 > SPLINE RANGE > 5 > &END > > &DFT > NEWCODE > EXCHANGE CORRELATION TABLE NO > FUNCTIONAL BLYP > GC-CUTOFF > 5.0e-6 > &END > > &SYSTEM > ANGSTROM > SYMMETRY > 14 > CHARGE > 0.0 > CELL > 10.9473 1.0 1.0 0.0 0.0 0.0 > CUTOFF > 60.0 > &END > &ATOMS > ATOMIC CHARGES > 1.0 > -1.0 > 2.0 > ISOTOPE > 6.941 > 18.9984 > 9.012182 > *Li_GO_BLYP.psp > LMAX=S > 15 > 3.7395 4.7023 5.2880 > -4.3007 0.6717 2.0325 > 1.1204 -4.3142 0.7210 > 0.1838 2.3598 5.1773 > -2.8324 -3.6128 3.8552 > -2.3896 4.2000 3.4894 > -0.9055 -0.2143 -4.9493 > 4.1490 -3.2333 1.8712 > 4.0291 1.9823 0.5018 > -2.1893 2.8040 -4.5917 > 2.8607 1.0325 -4.4428 > 3.8112 -0.0611 2.2648 > 2.0426 1.9851 2.4187 > 4.9511 -0.0490 4.6450 > 1.6903 -0.2590 4.1438 > 0.8453 0.8729 -0.6008 > 3.9615 -1.5332 -4.3083 > 4.3836 3.2792 -2.4894 > -5.1797 -0.1693 -0.6988 > -0.0564 -1.8924 -0.9392 > 5.1907 -3.9327 -4.4099 > -1.7330 -2.8380 0.9947 > -1.6816 2.5830 1.2386 > -4.3836 -0.3883 -3.7954 > -1.6039 1.4682 3.7327 > -4.4973 3.9892 1.0476 > 2.2193 4.2035 -1.2648 > -1.5312 -4.2008 -1.3721 > -4.7671 4.3727 5.3217 > 3.5581 -5.3220 3.0288 > 0.8686 -3.3826 4.7887 > 4.7688 -5.3548 -0.2231 > *F_GO_BLYP.psp > LMAX=P > 32 > 2.9384 -0.2707 5.3511 > -1.7432 -3.1023 -2.9361 > 3.7214 1.9451 2.7214 > 5.1548 0.5147 0.7282 > -2.4300 2.6759 2.6609 > -4.8428 -0.6781 3.1658 > 0.5830 -1.2629 -2.2130 > -5.4489 -2.3707 2.0324 > -5.3751 1.6461 3.5073 > 0.0851 -1.4624 2.4509 > -1.7958 -3.0936 -5.0332 > 1.7942 -4.8234 -3.0577 > -4.3735 -5.4508 1.1197 > 5.2709 -0.1558 -4.5622 > 5.0681 -2.9553 -2.6638 > -0.3609 3.7521 1.4211 > 3.0015 5.1046 -4.2047 > 4.1222 -4.8556 1.6792 > 2.3849 -2.6677 4.5004 > 3.1210 2.1711 -3.3102 > 0.3751 2.2973 -4.0789 > 2.0600 -2.8427 1.5683 > -1.6865 -2.6303 2.7875 > -0.0230 3.9390 4.3636 > -3.5983 2.3561 -3.7501 > -5.3493 -5.3597 -4.8328 > 3.8125 4.0766 -0.9907 > -2.8764 -4.0534 0.9627 > 1.1443 -1.3832 0.4135 > 0.9853 1.1989 4.0599 > -1.8414 -0.5073 2.1419 > 0.3918 -0.9389 -4.0145 > -1.5278 1.3995 -5.4038 > 1.4184 4.6767 0.5674 > 3.8039 -4.0137 3.7978 > 1.3254 -4.7789 -4.9474 > 0.9703 5.4520 3.2084 > -0.6571 -3.3925 -0.2431 > 5.2836 3.0096 2.0130 > -3.1537 -5.2690 2.5502 > 4.3082 -1.8197 3.7887 > -5.3375 2.5581 -2.4338 > -2.9167 4.0455 5.3434 > -2.5595 -1.4329 -3.9835 > 5.1593 -3.9573 -0.8089 > -3.0875 3.5577 0.2043 > -1.5613 -0.8838 -0.0816 > 2.3694 -0.8417 2.0515 > 1.9676 4.2222 4.3289 > -4.4987 0.7791 -2.4264 > -1.1776 -1.1100 4.0711 > -2.8889 0.8196 0.7193 > -2.5908 2.7651 -1.5524 > 4.3971 -3.0579 -5.3476 > 1.4114 3.4656 2.2127 > 5.4100 -1.8369 -1.2698 > -2.4570 4.7557 -1.3267 > -0.8807 0.9486 0.4790 > 4.9774 3.5330 4.1447 > -4.1363 -2.7557 3.4922 > 2.2423 1.5406 0.5172 > 2.0714 -1.5105 -3.4625 > 0.7822 3.5936 -2.2339 > 0.8637 1.6415 -2.0876 > > *Be_GO_BLYP.psp > LMAX=S > 8 > 0.9563 4.5709 3.9580 > 1.0470 -1.2410 -3.2703 > -3.4718 -4.8077 1.6256 > 1.9803 -5.2278 -3.9317 > -4.9224 -1.9807 2.9500 > -1.1090 -1.3482 2.9843 > -2.5797 3.8152 -1.1281 > -1.9988 -2.5636 -3.9203 > 4.9575 2.4945 3.1614 > 3.6329 -2.9165 4.3622 > 0.8210 3.8894 1.4386 > -4.3605 1.9944 -2.9000 > -1.8576 0.2069 0.5785 > 5.2037 -2.8769 -1.5371 > 0.6754 2.4480 -2.7575 > 1.6103 -1.5842 1.3610 > > &END > > ------------------------------------------------------------------------ > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Dec 13 11:05:02 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 13 Dec 2004 11:05:02 +0100 (CET) Subject: [CPMD-list] Memory usage In-Reply-To: <41BD5240.508D9C97@jncasr.ac.in> Message-ID: On Mon, 13 Dec 2004, Prof. Balasubramanian Sundaram wrote: dear axel, dear bala, this is a quite common observation when running CPMD serially on a 32bit operating system close to its limits. regardless of how much memory you have actually in your machine, your address space is (usually) limited to about 2 gigabytes PER PROCESS (with the standard distributions). i.e. you can make use of more physical memory (up to 64GB in theory, but as bala pointed out, you need a 'highmem/bigmem' kernel), but you need to run more processes for that. the fact, that only a small part of the memory is actually used, stems from the strategy, how CPMD allocates the memory. CPMD does try to estimate some 'worst case scenario' for a give configuration and then allocates the memory, or to be more precise: the kernel reserves the address space, due to a copy-on-write strategy, the physical memory is only used, _if_ it is written to. once you run out of address space, you're busted, even if you use only a part of the available physical memory. btw, this is one of the big advantages of running athlon64 machines in 64bit mode: even if you only use them with 1 or 2 GB of physical memory, you don't have worry about running out of address space. as a workaround, you could actually try to run in parallel (using shared memory parallelization), which works nicely, even with only one cpu (you have the extra overhead, but at least you should not run out of address space as easily). but finally, you'd probably want to run on a 64-bit or a real parallel machine. best regards, axel. BS> Dear Axel, BS> I could run your input file here on 3-CPUs of our distributed BS> memory BS> cluster (each node is a Pentium 4 with 1GB RAM). At step 5 of the BS> minimization BS> run, the process was taking 219MB of memory on each processor. So, the BS> total BS> job on a single CPU should take around 600MB memory or so. BS> BS> Oops! BS> BS> As I was typing this mail, I tried running this job on a single BS> node, and BS> it failed memory allocation. So, it could be that the code requires more BS> memory initially to set up things (grid etc..). BS> BS> Have you compiled your kernel for large memory support? The .config BS> file for your kernel should contain a line like this: BS> BS> CONFIG_HIGHMEM4G=y BS> BS> If I understand it right, standard installations of any distribution may BS> not have BS> turned this feature ON. So, you may have to get the source and compile BS> it. BS> BS> This could be one issue. BS> BS> (for the record: the machine I ran it on runs kernel 2.4.22, and is from BS> a BS> Mandrake distribution, with compiler IFORT 8.1.018, and Intel MKL 7.0) BS> BS> Good Luck, BS> Bala BS> BS> BS> Axel Klix wrote: BS> > BS> > Dear all, BS> > BS> > I just installed a new PC with a RedHat 9 Linux and apparently 3GB of BS> > memory (the specs say it has 4GB, though...) BS> > I'm trying to run the attached problem, however, I cannot increase the BS> > cut-off above 55 without having cpmd terminate and complaining about not BS> > enough memory. However, at a cutoff of 55 it uses only 30% of the BS> > physical memory. Can anybody help me? BS> > Thank you very much in advance. BS> > BS> > Axel BS> > BS> > -- BS> > Axel Klix BS> > University of Tokyo, NERL Tokaimura BS> > Phone: +81 - (0)29-287-8918 BS> > email: aklix at utnl.jp BS> > BS> > ------------------------------------------------------------------------ BS> > GENERATE ATOMIC BASIS SET BS> > Li SLATER ORBITALS BS> > 1S ALPHA= 2.6906 OCCUPATION= 2.00 BS> > 2S ALPHA= 0.6396 OCCUPATION= 1.00 BS> > F SLATER ORBITALS BS> > 2S ALPHA= 2.5638 OCCUPATION= 2.00 BS> > 2P ALPHA= 2.5500 OCCUPATION= 5.00 BS> > Be SLATER ORBITALS BS> > 1S ALPHA= 3.6848 OCCUPATION= 2.00 BS> > 2S ALPHA= 0.9560 OCCUPATION= 2.00 BS> > BS> > BS> > INITIALIZATION TIME: 0.47 SECONDS BS> > BS> > *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 80104/ 857492 kBYTES *** BS> > *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 80332/1000684 kBYTES *** BS> > BS> > **************************************************************** BS> > PROCESSOR 0 ALLOCATION OF 30276 WORDS OF MEMORY FAILED BS> > **************************************************************** BS> > BS> > *** MEMORY| THE NEW SIZE OF THE PROGRAM IS 110796/1097716 kBYTES *** BS> > BS> > ================================================================ BS> > BIG MEMORY ALLOCATIONS BS> > PME 52548080 GDE 13137020 BS> > CATOM 12110400 SCR 10542318 BS> > C0 10509608 C2 10509608 BS> > SC0 10509600 EIGR 3828000 BS> > PSI 2590058 YF 2590058 BS> > ---------------------------------------------------------------- BS> > [PEAK NUMBER 72] PEAK MEMORY 138230473 = 1105.8 MBytes BS> > ================================================================ BS> > STOPGM! STACK OF MAIN CALLS: BS> > STOPGM! CALL ATOMWF BS> > BS> > PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (XXMAT) BS> > BS> > ------------------------------------------------------------------------ BS> > ! $Id: cpmd-init-wave.in,v 1.3 2004/04/26 15:23:09 akohlmey Exp $ BS> > ! Wavefunction optimization template for bulk 32 Water. BS> > ! Tested with CPMD v3.7 and v3.5. BS> > BS> > &CPMD BS> > OPTIMIZE WAVEFUNCTION BS> > CONVERGENCE BS> > 1.0e-6 1.0e-6 BS> > SPLINE POINTS BS> > 5001 BS> > SPLINE RANGE BS> > 5 BS> > &END BS> > BS> > &DFT BS> > NEWCODE BS> > EXCHANGE CORRELATION TABLE NO BS> > FUNCTIONAL BLYP BS> > GC-CUTOFF BS> > 5.0e-6 BS> > &END BS> > BS> > &SYSTEM BS> > ANGSTROM BS> > SYMMETRY BS> > 14 BS> > CHARGE BS> > 0.0 BS> > CELL BS> > 10.9473 1.0 1.0 0.0 0.0 0.0 BS> > CUTOFF BS> > 60.0 BS> > &END BS> > &ATOMS BS> > ATOMIC CHARGES BS> > 1.0 BS> > -1.0 BS> > 2.0 BS> > ISOTOPE BS> > 6.941 BS> > 18.9984 BS> > 9.012182 BS> > *Li_GO_BLYP.psp BS> > LMAX=S BS> > 15 BS> > 3.7395 4.7023 5.2880 BS> > -4.3007 0.6717 2.0325 BS> > 1.1204 -4.3142 0.7210 BS> > 0.1838 2.3598 5.1773 BS> > -2.8324 -3.6128 3.8552 BS> > -2.3896 4.2000 3.4894 BS> > -0.9055 -0.2143 -4.9493 BS> > 4.1490 -3.2333 1.8712 BS> > 4.0291 1.9823 0.5018 BS> > -2.1893 2.8040 -4.5917 BS> > 2.8607 1.0325 -4.4428 BS> > 3.8112 -0.0611 2.2648 BS> > 2.0426 1.9851 2.4187 BS> > 4.9511 -0.0490 4.6450 BS> > 1.6903 -0.2590 4.1438 BS> > 0.8453 0.8729 -0.6008 BS> > 3.9615 -1.5332 -4.3083 BS> > 4.3836 3.2792 -2.4894 BS> > -5.1797 -0.1693 -0.6988 BS> > -0.0564 -1.8924 -0.9392 BS> > 5.1907 -3.9327 -4.4099 BS> > -1.7330 -2.8380 0.9947 BS> > -1.6816 2.5830 1.2386 BS> > -4.3836 -0.3883 -3.7954 BS> > -1.6039 1.4682 3.7327 BS> > -4.4973 3.9892 1.0476 BS> > 2.2193 4.2035 -1.2648 BS> > -1.5312 -4.2008 -1.3721 BS> > -4.7671 4.3727 5.3217 BS> > 3.5581 -5.3220 3.0288 BS> > 0.8686 -3.3826 4.7887 BS> > 4.7688 -5.3548 -0.2231 BS> > *F_GO_BLYP.psp BS> > LMAX=P BS> > 32 BS> > 2.9384 -0.2707 5.3511 BS> > -1.7432 -3.1023 -2.9361 BS> > 3.7214 1.9451 2.7214 BS> > 5.1548 0.5147 0.7282 BS> > -2.4300 2.6759 2.6609 BS> > -4.8428 -0.6781 3.1658 BS> > 0.5830 -1.2629 -2.2130 BS> > -5.4489 -2.3707 2.0324 BS> > -5.3751 1.6461 3.5073 BS> > 0.0851 -1.4624 2.4509 BS> > -1.7958 -3.0936 -5.0332 BS> > 1.7942 -4.8234 -3.0577 BS> > -4.3735 -5.4508 1.1197 BS> > 5.2709 -0.1558 -4.5622 BS> > 5.0681 -2.9553 -2.6638 BS> > -0.3609 3.7521 1.4211 BS> > 3.0015 5.1046 -4.2047 BS> > 4.1222 -4.8556 1.6792 BS> > 2.3849 -2.6677 4.5004 BS> > 3.1210 2.1711 -3.3102 BS> > 0.3751 2.2973 -4.0789 BS> > 2.0600 -2.8427 1.5683 BS> > -1.6865 -2.6303 2.7875 BS> > -0.0230 3.9390 4.3636 BS> > -3.5983 2.3561 -3.7501 BS> > -5.3493 -5.3597 -4.8328 BS> > 3.8125 4.0766 -0.9907 BS> > -2.8764 -4.0534 0.9627 BS> > 1.1443 -1.3832 0.4135 BS> > 0.9853 1.1989 4.0599 BS> > -1.8414 -0.5073 2.1419 BS> > 0.3918 -0.9389 -4.0145 BS> > -1.5278 1.3995 -5.4038 BS> > 1.4184 4.6767 0.5674 BS> > 3.8039 -4.0137 3.7978 BS> > 1.3254 -4.7789 -4.9474 BS> > 0.9703 5.4520 3.2084 BS> > -0.6571 -3.3925 -0.2431 BS> > 5.2836 3.0096 2.0130 BS> > -3.1537 -5.2690 2.5502 BS> > 4.3082 -1.8197 3.7887 BS> > -5.3375 2.5581 -2.4338 BS> > -2.9167 4.0455 5.3434 BS> > -2.5595 -1.4329 -3.9835 BS> > 5.1593 -3.9573 -0.8089 BS> > -3.0875 3.5577 0.2043 BS> > -1.5613 -0.8838 -0.0816 BS> > 2.3694 -0.8417 2.0515 BS> > 1.9676 4.2222 4.3289 BS> > -4.4987 0.7791 -2.4264 BS> > -1.1776 -1.1100 4.0711 BS> > -2.8889 0.8196 0.7193 BS> > -2.5908 2.7651 -1.5524 BS> > 4.3971 -3.0579 -5.3476 BS> > 1.4114 3.4656 2.2127 BS> > 5.4100 -1.8369 -1.2698 BS> > -2.4570 4.7557 -1.3267 BS> > -0.8807 0.9486 0.4790 BS> > 4.9774 3.5330 4.1447 BS> > -4.1363 -2.7557 3.4922 BS> > 2.2423 1.5406 0.5172 BS> > 2.0714 -1.5105 -3.4625 BS> > 0.7822 3.5936 -2.2339 BS> > 0.8637 1.6415 -2.0876 BS> > BS> > *Be_GO_BLYP.psp BS> > LMAX=S BS> > 8 BS> > 0.9563 4.5709 3.9580 BS> > 1.0470 -1.2410 -3.2703 BS> > -3.4718 -4.8077 1.6256 BS> > 1.9803 -5.2278 -3.9317 BS> > -4.9224 -1.9807 2.9500 BS> > -1.1090 -1.3482 2.9843 BS> > -2.5797 3.8152 -1.1281 BS> > -1.9988 -2.5636 -3.9203 BS> > 4.9575 2.4945 3.1614 BS> > 3.6329 -2.9165 4.3622 BS> > 0.8210 3.8894 1.4386 BS> > -4.3605 1.9944 -2.9000 BS> > -1.8576 0.2069 0.5785 BS> > 5.2037 -2.8769 -1.5371 BS> > 0.6754 2.4480 -2.7575 BS> > 1.6103 -1.5842 1.3610 BS> > BS> > &END BS> > BS> > ------------------------------------------------------------------------ BS> > _______________________________________________ BS> > CPMD-list mailing list BS> > CPMD-list at cpmd.org BS> > http://cpmd.org/mailman/listinfo/cpmd-list BS> _______________________________________________ BS> CPMD-list mailing list BS> CPMD-list at cpmd.org BS> http://cpmd.org/mailman/listinfo/cpmd-list BS> BS> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From ZRLSRB at ch.ibm.com Mon Dec 13 11:39:17 2004 From: ZRLSRB at ch.ibm.com (Salomon Billeter) Date: Mon, 13 Dec 2004 11:39:17 +0100 Subject: [CPMD-list] Memory usage Message-ID: Dear all, the default guess of the initial wavefunction takes quite some memory. A random initial wavefunction (INITIAL WAVEFUNCTION RANDOM) or an initial guess from a RESTART file saves you this memory / address space at initialization. If you get through at least one wavefunction cycle but hit memory limits later, you can also consider writing a RESTART file just after initialization and do the real job from the RESTART file. Best regards, Salomon From knba713 at hotmail.com Tue Dec 14 19:29:48 2004 From: knba713 at hotmail.com (Xudong Tang) Date: Tue, 14 Dec 2004 13:29:48 -0500 Subject: [CPMD-list] Convergence Problem of FORCES INITIALIZATION Message-ID: Dear CPMD users, I'm trying to us LSD to find out the adsorbed position of Oxygen on Platinum surface. But I always encounter convergence problem when doing the forces initialization. Sometime it gets convergence, sometimes it doesn't (BTW, it's very time consuming). However, if I try to simulate the adsorption of Hydrogen on Pt surface, without LSD, the forces initialization gets convergence really quick. Does anybody here have an idea about how to solve this problem? My input and output files are listed below. Xudong ------------------------------------------------------------------------------------------------------------------------------------------ &CPMD OPTIMIZE GEOMETRY LSD UNIT HESSIAN BFGS FREE ENERGY FUNCTIONAL LANCZOS DIAGONALISATION LANCZOS PARAMETERS 1 6 15 1.D-18 TROTTER FACTOR 0.001 BOGOLIUBOV CORRECTION OFF GRAM-SCHMIDT ORTHOGONALISATION CONVERGENCE 1.D-3 1.D-3 MAXSTEP 5000 BROYDEN MIXING 0.15 200 0.01 0 10 ALEXANDER MIXING 1.1 ELECTRON TEMPERATURE 1000. COMPRESS WRITE32 STRUCTURE BONDS ANDERSON MIXING 0.03 &END &SYSTEM MULTIPLICITY 3 POINT GROUP AUTO SYMMETRY 4 CELL 8.358 1.0 1.90517 0.0 0.0 -0.5 (a=3.94/sqrt(2)*3, c/a=7*sqrt(2/3)) CUTOFF 33.000 ANGSTROMS STATES 350 SCALE TESR 3 KPOINTS MONKHORST-PACK fULL 3 3 3 &END &ATOMS *Pt-q10 KLEINMAN-BYLANDER LMAX=F LOC=S 27 0 0 0 1/3 0 0 2/3 0 0 0 1/3 0 1/3 1/3 0 2/3 1/3 0 0 2/3 0 1/3 2/3 0 2/3 2/3 0 1/9 2/9 139/1000 4/9 2/9 139/1000 7/9 2/9 139/1000 1/9 5/9 139/1000 4/9 5/9 139/1000 7/9 5/9 139/1000 1/9 8/9 139/1000 4/9 8/9 139/1000 7/9 8/9 139/1000 2/9 1/9 274/1000 5/9 1/9 274/1000 8/9 1/9 274/1000 2/9 4/9 274/1000 5/9 4/9 274/1000 8/9 4/9 274/1000 2/9 7/9 274/1000 5/9 7/9 274/1000 8/9 7/9 274/1000 *O-q6 KLEINMAN-BYLANDER LMAX=P 1 5/9 4/9 39/100 ! O-placed over TOP site CONSTRAINTS FIX ATOMS 9 1 2 3 4 5 6 7 8 9 END CONSTRAINTS &END &DFT NEWCODE FUNCTIONAL LDA &END ------------------------------------------------------------------------------------------------------------------------------------------ PROGRAM CPMD STARTED AT: Mon Dec 13 22:14:08 2004 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.1 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list at cpmd.org E-mail: cpmd at cpmd.org *** Oct 21 2004 -- 09:05:38 *** THE INPUT FILE IS: in.txt THIS JOB RUNS ON: tcsini22 THE CURRENT DIRECTORY IS: /usr/users/1/xtang/SIM/O_Pt/Pt111/TOP/9x3 THE TEMPORARY DIRECTORY IS: /usr/users/1/xtang/SIM/O_Pt/Pt111/TOP/9x3 THE PROCESS ID IS: 12114229 OPTIMIZATION OF IONIC POSITIONS FREE ENERGY FUNCTIONAL WITH TROTTER FACTORISATION A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994) LOCAL SPIN DENSITY APPROXIMATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 5000 STEPS MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS WRITE WAVEFUNCTIONS IN COMPRESSED FORM TO FILE COMPRESSION FACTOR IS 2 PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 5001 SELF-CONSISTENT STEPS STORE ELECTRONIC DENSITY IN RESTART FILE NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-03 LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE) MAX. FRIESNER ITERATIONS 1 MAX. KRYLOV SUBSPACE 6 MAX. KRYLOV BLOCK SIZE 15 MAX. BETA^2 1.0000E-18 ANDERSON MIXING PARAMETER: 3.0000E-02 G-SPACE ANDERSON MIXING BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01 BROYDEN CUTOFF [ECUTBROY] 2.0000E+02 BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS BROYDEN MIXING RESET [IBRESET] AFTER 10 STEPS BROYDEN MIXING W02 1.0000E-02 ALEXANDER MIXING: 1.1000 CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 1.000000E-03 GEOMETRY OPTIMIZATION BY QUASI-NEWTON UPDATE INITIAL HESSIAN IS UNIT MATRIX SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) *** DETSP| THE NEW SIZE OF THE PROGRAM IS 331669 kBYTES *** AUTOMATIC DETERMINATION OF THE POINT GROUP: THE CRYSTAL SYSTEM IS HEXAGONAL WITH 6 OPERATIONS: 1 3[ 0 0 1] 3[ 0 0 -1] -2[ 0 1 0] -2[ 1 0 0] -2[ 1 1 0] THE SPACE GROUP IS NON-SYMMORPHIC, (SUM OF TRANSLATION VECTORS= 1.333333) THE POINT GROUP OF THE CRYSTAL IS 3m(c3v) [INDEX= 9] NUMBER OF PRIMITIVE CELL: 1 SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 11 INDEXES: 1 2 5 10 11 13 19 21 23 25 28 REQUIRED PRECISION FOR SYMMETRY: 1.00E-06 NUMBER OF IRREDUCIBLE REPRESENTATIONS: 3 DIMENSION OF IR: 1 1 2 ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Pt 0.000000 0.000000 0.000000 0 2 Pt 5.264777 0.000000 0.000000 0 3 Pt 10.529553 0.000000 0.000000 0 4 Pt -2.632388 4.559430 0.000000 0 5 Pt 2.632388 4.559430 0.000000 0 6 Pt 7.897165 4.559430 0.000000 0 7 Pt -5.264777 9.118861 0.000000 0 8 Pt 0.000000 9.118861 0.000000 0 9 Pt 5.264777 9.118861 0.000000 0 10 Pt 0.000000 3.039620 4.182633 3 11 Pt 5.264777 3.039620 4.182633 3 12 Pt 10.529553 3.039620 4.182633 3 13 Pt -2.632388 7.599050 4.182633 3 14 Pt 2.632388 7.599050 4.182633 3 15 Pt 7.897165 7.599050 4.182633 3 16 Pt -5.264777 12.158481 4.182633 3 17 Pt 0.000000 12.158481 4.182633 3 18 Pt 5.264777 12.158481 4.182633 3 19 Pt 2.632388 1.519810 8.244902 3 20 Pt 7.897165 1.519810 8.244902 3 21 Pt 13.161942 1.519810 8.244902 3 22 Pt 0.000000 6.079240 8.244902 3 23 Pt 5.264777 6.079240 8.244902 3 24 Pt 10.529553 6.079240 8.244902 3 25 Pt -2.632388 10.638671 8.244902 3 26 Pt 2.632388 10.638671 8.244902 3 27 Pt 7.897165 10.638671 8.244902 3 28 O 5.264777 6.079240 11.735444 3 **************************************************************** ******************* SPECIAL K-POINTS GENERATION **************** DIMENSIONS ARE: NUMBER OF ATOMS 28 K POINTS MONKHORST-PACK MESH 3 3 3 MAXIMAL NUMBER OF K POINTS 27 CONSTANT VECTOR SHIFT (MACDONALD) 0.000 0.000 0.000 NON SYMMETRIC SPECIAL K POINTS --> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION) NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 7 NKP KX KY KZ WEIGHT 1 0.333333 0.577350 0.174963 0.148148 2 0.333333 0.577350 0.000000 0.074074 3 0.333333 0.192450 0.174963 0.222222 4 0.333333 0.192450 0.000000 0.222222 5 0.333333 0.192450 -0.174963 0.222222 6 0.000000 0.000000 0.174963 0.074074 7 0.000000 0.000000 0.000000 0.037037 **************************************************************** NUMBER OF STATES: 350 NUMBER OF ELECTRONS: 276.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 1000.00000 SPIN MULTIPLICITY: TRIPLET NUMBER OF ALPHA STATES: 174 NUMBER OF BETA STATES: 176 ALPHA OCCUPATION 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 BETA OCCUPATION 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Goedecker/Hartwigsen s ? PP Goedecker/Hartwigsen s ? PP **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Pt 195.0900 1.2000 NO GOEDECKER S NONLOCAL * * P NONLOCAL * * D NONLOCAL * * F LOCAL * * O 15.9994 1.2000 NO GOEDECKER S NONLOCAL * * P NONLOCAL * * D LOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 201 1301 1 22 78 5 1 1 201 1301 1 22 78 6 1 2 201 1301 1 22 78 5 1 3 201 1302 1 22 78 6 1 4 201 1304 1 22 78 5 1 5 199 1302 1 22 78 6 1 6 199 1301 1 22 78 5 1 7 199 1302 0 22 78 6 1 8 199 1282 1 21 77 5 1 9 200 1300 1 22 78 6 1 10 201 1302 1 22 78 5 1 11 202 1305 1 22 78 6 1 12 202 1302 1 22 78 5 1 13 202 1300 1 22 78 6 1 14 202 1303 1 22 78 5 1 15 202 1300 1 22 78 5 1 16 202 1302 1 22 78 6 1 17 201 1299 1 22 78 5 1 18 201 1299 1 22 78 6 1 19 202 1301 1 22 78 5 1 20 201 1302 1 22 78 6 1 21 201 1302 1 22 78 5 1 22 201 1304 1 22 78 6 1 23 201 1301 0 22 78 5 1 24 201 1302 1 22 78 6 1 25 201 1302 1 22 78 5 1 26 200 1301 1 22 78 6 1 27 199 1300 1 22 78 5 1 28 200 1302 1 22 78 6 1 29 200 1303 1 22 78 5 1 30 200 1302 1 22 78 6 1 31 199 1302 1 22 78 5 1 32 199 1303 1 22 78 5 1 33 199 1301 1 22 78 6 1 34 199 1301 1 22 78 5 1 35 200 1297 1 22 78 6 1 36 200 1301 1 22 78 5 1 37 200 1297 1 22 78 6 1 38 201 1298 1 22 78 5 1 39 201 1300 0 22 78 6 1 40 201 1296 1 22 78 5 1 41 201 1300 1 22 78 6 1 42 200 1294 1 22 78 5 1 43 200 1300 1 22 78 6 1 44 200 1296 1 22 78 5 1 45 199 1302 1 22 78 6 1 46 199 1299 1 22 78 5 1 47 199 1299 1 22 78 5 1 48 198 1301 1 22 78 6 1 49 198 1302 1 22 78 5 1 50 198 1302 1 22 78 6 1 51 200 1298 1 24 78 5 1 52 199 1297 1 24 78 6 1 53 201 1294 1 24 78 5 1 54 201 1295 1 24 78 6 1 55 201 1293 0 24 78 5 1 56 202 1296 1 24 78 6 1 57 201 1295 1 24 78 5 1 58 201 1297 1 24 78 6 1 59 201 1300 1 24 78 5 1 60 201 1297 1 24 76 6 1 61 204 1296 1 24 76 5 1 62 204 1298 1 24 76 6 1 63 204 1294 1 24 76 5 1 G=0 COMPONENT ON PROCESSOR : 8 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 332324 kBYTES *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 332324 kBYTES *** *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 332324 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: HEXAGONAL POINT GROUP : [HEXAGONAL] 3m (c3v) LATTICE CONSTANT(a.u.): 15.79433 CELL DIMENSION: 15.7943 1.0000 1.9052 0.0000 0.0000 -0.5000 VOLUME(OMEGA IN BOHR^3): 6500.81749 LATTICE VECTOR A1(BOHR): 15.7943 0.0000 0.0000 LATTICE VECTOR A2(BOHR): -7.8972 13.6783 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 30.0909 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0633 0.0366 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0731 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0332 REAL SPACE MESH: 60 60 120 WAVEFUNCTION CUTOFF(RYDBERG): 33.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 132.00000 NUMBER OF PLANE WAVES PER WAVEFUNCTION 25667 NUMBER OF PLANE WAVES AT GAMMA POINT 20773 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 83171 NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 1301 TROTTER FACTOR : 1.00000E-03 KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 7 NKP KX KY KZ WEIGHT NGW 1 0.33333 0.57735 0.17496 0.14815 20736 2 0.33333 0.57735 0.00000 0.07407 20808 3 0.33333 0.19245 0.17496 0.22222 20830 4 0.33333 0.19245 0.00000 0.22222 20811 5 0.33333 0.19245 -0.17496 0.22222 20830 6 0.00000 0.00000 0.17496 0.07407 20857 7 0.00000 0.00000 0.00000 0.03704 20773 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 336822 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 336822 kBYTES *** GENERATE ATOMIC BASIS SET Pt SLATER ORBITALS 5D ALPHA= 3.8000 OCCUPATION= 9.00 6S ALPHA= 0.8452 OCCUPATION= 1.00 O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 INITIALIZATION TIME: 2.60 SECONDS *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 378257 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 384466 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 384466 kBYTES *** ATRHO| WARNING! THE NUMBER OF GENERATED ATOMIC STATE (332) ATRHO| WARNING! IS LESS THAN THE NUMBER OF STATE (350) ATRHO| WARNING! 18 STATES ARE EQUAL TO ZERO ATRHO| USE SECTION BASIS TO SPECIFY ATOMIC BASIS ATRHO| CHARGE(R-SPACE): 276.000000 (G-SPACE): 276.000000 ATOMWF| WARNING! RANDOMIZATION OF 18 STATES **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Pt 0.000000 0.000000 0.000000 2 Pt 5.264777 0.000000 0.000000 3 Pt 10.529553 0.000000 0.000000 4 Pt -2.632388 4.559430 0.000000 5 Pt 2.632388 4.559430 0.000000 6 Pt 7.897165 4.559430 0.000000 7 Pt -5.264777 9.118861 0.000000 8 Pt 0.000000 9.118861 0.000000 9 Pt 5.264777 9.118861 0.000000 10 Pt 0.000000 3.039620 4.182633 11 Pt 5.264777 3.039620 4.182633 12 Pt 10.529553 3.039620 4.182633 13 Pt -2.632388 7.599050 4.182633 14 Pt 2.632388 7.599050 4.182633 15 Pt 7.897165 7.599050 4.182633 16 Pt -5.264777 12.158481 4.182633 17 Pt 0.000000 12.158481 4.182633 18 Pt 5.264777 12.158481 4.182633 19 Pt 2.632388 1.519810 8.244902 20 Pt 7.897165 1.519810 8.244902 21 Pt 13.161942 1.519810 8.244902 22 Pt 0.000000 6.079240 8.244902 23 Pt 5.264777 6.079240 8.244902 24 Pt 10.529553 6.079240 8.244902 25 Pt -2.632388 10.638671 8.244902 26 Pt 2.632388 10.638671 8.244902 27 Pt 7.897165 10.638671 8.244902 28 O 5.264777 6.079240 11.735444 **************************************************************** *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 416948 kBYTES *** DEGREES OF FREEDOM FOR SYSTEM: 57 FIXED COORDINATES NR TYPE X Y Z 1 Pt FIX FIX FIX 2 Pt FIX FIX FIX 3 Pt FIX FIX FIX 4 Pt FIX FIX FIX 5 Pt FIX FIX FIX 6 Pt FIX FIX FIX 7 Pt FIX FIX FIX 8 Pt FIX FIX FIX 9 Pt FIX FIX FIX THE CRYSTAL SYSTEM IS HEXAGONAL WITH 6 OPERATIONS: 1 3[ 0 0 1] 3[ 0 0 -1] -2[ 0 1 0] -2[ 1 0 0] -2[ 1 1 0] THE SPACE GROUP IS NON-SYMMORPHIC, (SUM OF TRANSLATION VECTORS= 1.333333) THE POINT GROUP OF THE CRYSTAL IS 3m(c3v) [INDEX= 9] NUMBER OF PRIMITIVE CELL: 1 SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 11 INDEXES: 1 2 5 10 11 13 19 21 23 25 28 REQUIRED PRECISION FOR SYMMETRY: 1.00E-06 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Pt 0.000000 0.000000 0.000000 2 Pt 5.264777 0.000000 0.000000 3 Pt 10.529553 0.000000 0.000000 4 Pt -2.632388 4.559430 0.000000 5 Pt 2.632388 4.559430 0.000000 6 Pt 7.897165 4.559430 0.000000 7 Pt -5.264777 9.118861 0.000000 8 Pt 0.000000 9.118861 0.000000 9 Pt 5.264777 9.118861 0.000000 10 Pt 0.000000 3.039620 4.182633 11 Pt 5.264777 3.039620 4.182633 12 Pt 10.529553 3.039620 4.182633 13 Pt -2.632388 7.599050 4.182633 14 Pt 2.632388 7.599050 4.182633 15 Pt 7.897165 7.599050 4.182633 16 Pt -5.264777 12.158481 4.182633 17 Pt 0.000000 12.158481 4.182633 18 Pt 5.264777 12.158481 4.182633 19 Pt 2.632388 1.519810 8.244902 20 Pt 7.897165 1.519810 8.244902 21 Pt 13.161942 1.519810 8.244902 22 Pt 0.000000 6.079240 8.244902 23 Pt 5.264777 6.079240 8.244902 24 Pt 10.529553 6.079240 8.244902 25 Pt -2.632388 10.638671 8.244902 26 Pt 2.632388 10.638671 8.244902 27 Pt 7.897165 10.638671 8.244902 28 O 5.264777 6.079240 11.735444 **************************************************************** ================================================================ == FORCES INITIALIZATION == ================================================================ EWALD| SUM IN REAL SPACE OVER 7* 7* 7 CELLS <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.254E-06 2.659E-09 6.00 12.99 <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.256E-06 2.631E-09 6.00 13.11 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.78 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.301E-06 2.578E-09 6.00 12.92 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.301E-06 2.572E-09 6.00 13.12 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.928E-06 1.922E-09 6.00 13.13 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.134E-06 1.927E-09 6.00 13.25 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.007E-06 1.820E-09 6.00 12.95 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.047E-06 1.842E-09 6.00 13.08 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.78 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.988E-06 1.917E-09 6.00 13.06 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.966E-06 1.923E-09 6.00 13.18 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.934E-06 1.524E-09 6.00 12.90 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.959E-06 1.534E-09 6.00 13.07 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.990E-06 1.430E-09 6.00 13.02 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.998E-06 1.421E-09 6.00 13.25 EIGENVALUES(EV) AND OCCUPATION: K POINT: 1 0.333333 0.577350 0.174963 0.148148 ALPHA STATES: 1 -72.5243871 1.000 2 -54.9450017 1.000 3 -54.6189812 1.000 4 -54.6116323 1.000 5 -13.2643427 1.000 6 -13.1979893 1.000 7 -12.5845548 1.000 8 -10.8157204 1.000 9 -10.7722349 1.000 10 -10.0738587 1.000 11 -9.9736857 1.000 12 -9.8936438 1.000 13 -9.2812594 1.000 14 -8.4127286 1.000 15 -8.0752929 1.000 16 -8.0630018 1.000 17 -7.8238248 1.000 18 -7.7552624 1.000 19 -7.7256793 1.000 20 -7.5388175 1.000 21 -7.3943479 1.000 22 -7.2250630 1.000 23 -7.1619275 1.000 24 -7.1041433 1.000 25 -7.0504446 1.000 26 -7.0204273 1.000 27 -6.5404650 1.000 28 -6.4668137 1.000 29 -5.9128769 1.000 30 -5.5448997 1.000 31 -5.5323976 1.000 32 -5.4364391 1.000 33 -5.3418945 1.000 34 -5.2894190 1.000 35 -5.2136503 1.000 36 -5.0920356 1.000 37 -5.0556821 1.000 38 -4.7183443 1.000 39 -4.6653624 1.000 40 -4.5561270 1.000 41 -4.4769048 1.000 42 -4.3623713 1.000 43 -4.3151305 1.000 44 -4.2801608 1.000 45 -4.2162433 1.000 46 -4.1470387 1.000 47 -4.0885048 1.000 48 -4.0178977 1.000 49 -3.9024047 1.000 50 -3.8307742 1.000 51 -3.5924806 1.000 52 -3.4397204 1.000 53 -3.3193507 1.000 54 -3.2799299 1.000 55 -3.2371421 1.000 56 -2.7612297 1.000 57 -2.7405403 1.000 58 -1.5216721 1.000 59 -1.3288003 1.000 60 -1.1562892 1.000 61 -0.8811906 1.000 62 -0.3963622 1.000 63 0.3286717 1.000 64 0.4626754 1.000 65 0.7618671 1.000 66 0.8249578 1.000 67 0.8593435 1.000 68 2.6851642 1.000 69 2.9038250 1.000 70 3.5530691 1.000 71 4.6216729 1.000 72 5.2180762 1.000 73 5.6020995 1.000 74 6.1516927 1.000 75 6.6102097 1.000 76 6.8307309 1.000 77 7.7634923 1.000 78 8.5696828 1.000 79 8.7705686 1.000 80 9.2091464 1.000 81 10.1030087 1.000 82 10.4524346 1.000 83 10.6639282 1.000 84 11.1614006 1.000 85 11.4477961 1.000 86 11.5672719 1.000 87 11.7130194 1.000 88 11.8194499 1.000 89 11.9581369 1.000 90 12.1129673 1.000 91 12.2112383 1.000 92 12.3161352 1.000 93 12.4037554 1.000 94 12.4959688 1.000 95 13.0161610 1.000 96 13.3567985 1.000 97 13.4217891 1.000 98 13.6366446 1.000 99 13.7155511 1.000 100 13.8222064 1.000 101 14.1630564 1.000 102 14.5988857 1.000 103 14.6942338 1.000 104 14.8514398 1.000 105 14.9760118 1.000 106 15.1209708 1.000 107 15.1448433 1.000 108 15.2857351 1.000 109 15.4222064 1.000 110 15.7020345 1.000 111 16.0554803 1.000 112 16.9267152 1.000 113 17.0087037 1.000 114 17.0942741 1.000 115 17.3948887 1.000 116 17.7479190 1.000 117 18.3372549 1.000 118 18.7513958 1.000 119 19.3199181 1.000 120 19.5115061 1.000 121 19.8628494 1.000 122 20.1085959 1.000 123 20.5730223 1.000 124 20.7957860 1.000 125 20.9008582 1.000 126 21.0823476 1.000 127 21.2744803 1.000 128 21.6967297 1.000 129 21.9296027 1.000 130 22.2177818 1.000 131 22.3165429 1.000 132 22.4394239 1.000 133 22.5499849 1.000 134 22.6476245 1.000 135 22.9052717 0.996 136 23.3897276 0.486 137 23.6403216 0.049 138 23.6607226 0.039 139 24.0605039 0.000 140 24.2093346 0.000 141 24.3235429 0.000 142 24.4846417 0.000 143 24.6166539 0.000 144 24.8024316 0.000 145 24.8870273 0.000 146 25.0558890 0.000 147 25.2073689 0.000 148 25.3252104 0.000 149 25.7113986 0.000 150 25.9191575 0.000 151 26.0121742 0.000 152 26.1892208 0.000 153 26.5292799 0.000 154 26.8621339 0.000 155 26.9082626 0.000 156 27.0577158 0.000 157 27.1745961 0.000 158 27.3245759 0.000 159 27.7271734 0.000 160 27.9319538 0.000 161 28.1604180 0.000 162 28.3905288 0.000 163 28.6600606 0.000 164 30.3673264 0.000 165 31.1683815 0.000 166 31.5847824 0.000 167 31.8186821 0.000 168 32.2826015 0.000 169 33.0767320 0.000 170 33.4375475 0.000 171 34.0726140 0.000 172 35.2973702 0.000 173 37.4558516 0.000 174 39.5323393 0.000 BETA STATES: 1 -72.5371470 1.000 2 -54.9597203 1.000 3 -54.6288527 1.000 4 -54.6215152 1.000 5 -13.3366697 1.000 6 -13.2481520 1.000 7 -12.6094985 1.000 8 -10.8726556 1.000 9 -10.8283815 1.000 10 -10.1163080 1.000 11 -10.0579204 1.000 12 -9.9148870 1.000 13 -9.3832303 1.000 14 -8.5082725 1.000 15 -8.1832170 1.000 16 -8.1672050 1.000 17 -7.9517735 1.000 18 -7.8512321 1.000 19 -7.8074605 1.000 20 -7.6566779 1.000 21 -7.5052959 1.000 22 -7.3245831 1.000 23 -7.2867777 1.000 24 -7.2260715 1.000 25 -7.1579696 1.000 26 -7.1003677 1.000 27 -6.6443007 1.000 28 -6.5698382 1.000 29 -5.9666027 1.000 30 -5.6670572 1.000 31 -5.6607233 1.000 32 -5.5571316 1.000 33 -5.4661346 1.000 34 -5.3994442 1.000 35 -5.3170860 1.000 36 -5.2352127 1.000 37 -5.1972060 1.000 38 -4.8280655 1.000 39 -4.7827323 1.000 40 -4.6742049 1.000 41 -4.5838088 1.000 42 -4.4835468 1.000 43 -4.4158341 1.000 44 -4.3786076 1.000 45 -4.3467018 1.000 46 -4.2769890 1.000 47 -4.2151792 1.000 48 -4.1448298 1.000 49 -4.0260308 1.000 50 -3.9542844 1.000 51 -3.7284921 1.000 52 -3.5756148 1.000 53 -3.4480983 1.000 54 -3.4260369 1.000 55 -3.3775260 1.000 56 -2.9239734 1.000 57 -2.8969003 1.000 58 -1.6803915 1.000 59 -1.5116679 1.000 60 -1.1972449 1.000 61 -0.9266546 1.000 62 -0.4254807 1.000 63 0.1968458 1.000 64 0.3291992 1.000 65 0.6736035 1.000 66 0.7231996 1.000 67 0.8179155 1.000 68 2.5091946 1.000 69 2.6366054 1.000 70 3.5287936 1.000 71 4.5863398 1.000 72 5.1334140 1.000 73 5.5354989 1.000 74 6.1269076 1.000 75 6.5561600 1.000 76 6.7910843 1.000 77 7.6557998 1.000 78 8.4969765 1.000 79 8.7225469 1.000 80 9.1272283 1.000 81 10.0336519 1.000 82 10.3996984 1.000 83 10.5988953 1.000 84 11.1007036 1.000 85 11.3959864 1.000 86 11.5119219 1.000 87 11.6654155 1.000 88 11.7508288 1.000 89 11.8969291 1.000 90 12.0812980 1.000 91 12.1570184 1.000 92 12.2596655 1.000 93 12.3497661 1.000 94 12.4449109 1.000 95 12.9594149 1.000 96 13.3088555 1.000 97 13.3690571 1.000 98 13.5719713 1.000 99 13.6501023 1.000 100 13.7518200 1.000 101 14.1108901 1.000 102 14.5420606 1.000 103 14.6288565 1.000 104 14.8087178 1.000 105 14.9180685 1.000 106 15.0581306 1.000 107 15.0773627 1.000 108 15.2235074 1.000 109 15.3658417 1.000 110 15.6372284 1.000 111 15.9943926 1.000 112 16.8627701 1.000 113 16.9447534 1.000 114 17.0325214 1.000 115 17.3303197 1.000 116 17.6970174 1.000 117 18.2779391 1.000 118 18.6954541 1.000 119 19.2295105 1.000 120 19.3659073 1.000 121 19.4350639 1.000 122 19.8545765 1.000 123 20.4640940 1.000 124 20.7771524 1.000 125 20.8159532 1.000 126 21.0774603 1.000 127 21.2775988 1.000 128 21.5399490 1.000 129 21.8466050 1.000 130 22.0674018 1.000 131 22.1776101 1.000 132 22.3417932 1.000 133 22.5572369 1.000 134 22.6104627 1.000 135 22.9497741 0.994 136 23.3675394 0.550 137 23.4571335 0.302 138 23.7858995 0.009 139 23.8918851 0.003 140 24.1878421 0.000 141 24.2289430 0.000 142 24.4843023 0.000 143 24.6478676 0.000 144 24.7290705 0.000 145 24.8240443 0.000 146 24.9337157 0.000 147 25.0741205 0.000 148 25.3356790 0.000 149 25.5618489 0.000 150 25.7759315 0.000 151 25.8587853 0.000 152 26.0769080 0.000 153 26.4687426 0.000 154 26.5862817 0.000 155 26.7396597 0.000 156 26.8783426 0.000 157 27.0390888 0.000 158 27.2974454 0.000 159 27.3467901 0.000 160 27.8778691 0.000 161 28.0703666 0.000 162 28.2338386 0.000 163 28.5682733 0.000 164 29.1910691 0.000 165 30.3418686 0.000 166 30.8057718 0.000 167 31.2321946 0.000 168 31.5043003 0.000 169 32.5868722 0.000 170 32.6726926 0.000 171 33.3628916 0.000 172 33.9251183 0.000 173 35.0774822 0.000 174 36.3356593 0.000 175 37.5446075 0.000 176 39.6222766 0.000 K POINT: 2 0.333333 0.577350 0.000000 0.074074 ALPHA STATES: 1 -72.5357485 1.000 2 -54.9879978 1.000 3 -54.6361165 1.000 4 -54.6287220 1.000 5 -13.2891329 1.000 6 -13.2252964 1.000 7 -12.5939671 1.000 8 -10.8394337 1.000 9 -10.7934690 1.000 10 -10.0904485 1.000 11 -9.9826977 1.000 12 -9.9150005 1.000 13 -9.3097136 1.000 14 -8.4420148 1.000 15 -8.0974984 1.000 16 -8.0863378 1.000 17 -7.8235536 1.000 18 -7.7823422 1.000 19 -7.7451726 1.000 20 -7.5464317 1.000 21 -7.4772256 1.000 22 -7.2928027 1.000 23 -7.1695268 1.000 24 -7.1145420 1.000 25 -7.0712191 1.000 26 -7.0372018 1.000 27 -6.5856116 1.000 28 -6.5297436 1.000 29 -5.9632176 1.000 30 -5.5485390 1.000 31 -5.5295101 1.000 32 -5.4427079 1.000 33 -5.3592588 1.000 34 -5.3172510 1.000 35 -5.2599484 1.000 36 -5.1096437 1.000 37 -5.0701132 1.000 38 -4.7354452 1.000 39 -4.6878246 1.000 40 -4.5849248 1.000 41 -4.5013192 1.000 42 -4.4053935 1.000 43 -4.3516434 1.000 44 -4.3202133 1.000 45 -4.2338160 1.000 46 -4.1599529 1.000 47 -4.1109121 1.000 48 -4.0366098 1.000 49 -3.9120245 1.000 50 -3.8475264 1.000 51 -3.6239282 1.000 52 -3.4782457 1.000 53 -3.3457725 1.000 54 -3.3081101 1.000 55 -3.2791466 1.000 56 -2.7703420 1.000 57 -2.7604782 1.000 58 -1.5348119 1.000 59 -1.2698393 1.000 60 -1.2048738 1.000 61 -0.8912602 1.000 62 -0.4295096 1.000 63 0.2882330 1.000 64 0.4493804 1.000 65 0.7303014 1.000 66 0.8329872 1.000 67 0.8737706 1.000 68 2.6165848 1.000 69 2.8229113 1.000 70 3.5387321 1.000 71 4.5513420 1.000 72 5.1636345 1.000 73 5.4445642 1.000 74 6.0742198 1.000 75 6.5294472 1.000 76 6.7581592 1.000 77 7.7185970 1.000 78 8.4685137 1.000 79 8.6936015 1.000 80 9.1813443 1.000 81 9.9875461 1.000 82 10.4182730 1.000 83 10.6138717 1.000 84 11.1225340 1.000 85 11.4322727 1.000 86 11.5261849 1.000 87 11.6772442 1.000 88 11.7925217 1.000 89 11.9168757 1.000 90 12.1222258 1.000 91 12.1583295 1.000 92 12.2774619 1.000 93 12.3599563 1.000 94 12.4439329 1.000 95 12.9609455 1.000 96 13.3325184 1.000 97 13.3649912 1.000 98 13.5758697 1.000 99 13.6580020 1.000 100 13.8073662 1.000 101 14.1225866 1.000 102 14.6028969 1.000 103 14.7270241 1.000 104 14.8398092 1.000 105 14.8839649 1.000 106 15.0443989 1.000 107 15.0903764 1.000 108 15.2539276 1.000 109 15.4007167 1.000 110 15.6659398 1.000 111 16.0342861 1.000 112 16.9748553 1.000 113 17.0158549 1.000 114 17.1761443 1.000 115 17.3996625 1.000 116 17.7335210 1.000 117 18.3613209 1.000 118 18.7396517 1.000 119 19.1546204 1.000 120 19.2808185 1.000 121 19.6420158 1.000 122 20.0329188 1.000 123 20.5378303 1.000 124 20.8132504 1.000 125 21.1034641 1.000 126 21.3721589 1.000 127 21.5203083 1.000 128 21.6594318 1.000 129 21.9758597 1.000 130 22.2058982 1.000 131 22.2800632 1.000 132 22.4823923 1.000 133 22.5627083 1.000 134 22.7048373 1.000 135 22.8471148 0.998 136 23.3729506 0.535 137 23.5819335 0.092 138 23.8508256 0.004 139 24.0561954 0.000 140 24.2510587 0.000 141 24.3706584 0.000 142 24.5263074 0.000 143 24.7290909 0.000 144 24.7872656 0.000 145 24.8202413 0.000 146 25.1130471 0.000 147 25.1560095 0.000 148 25.4387619 0.000 149 25.6460973 0.000 150 25.8194113 0.000 151 25.8592628 0.000 152 26.0510152 0.000 153 26.5226683 0.000 154 26.6980906 0.000 155 26.9508595 0.000 156 26.9930045 0.000 157 27.1990374 0.000 158 27.4540368 0.000 159 27.5856733 0.000 160 27.7661252 0.000 161 28.1994181 0.000 162 28.4982376 0.000 163 29.1542690 0.000 164 29.9416256 0.000 165 30.9606038 0.000 166 31.6880208 0.000 167 31.9016996 0.000 168 33.0336430 0.000 169 33.8375416 0.000 170 34.2077967 0.000 171 34.6712747 0.000 172 35.5576213 0.000 173 35.7527462 0.000 174 39.7542696 0.000 BETA STATES: 1 -72.5484907 1.000 2 -55.0026923 1.000 3 -54.6459975 1.000 4 -54.6385439 1.000 5 -13.3313206 1.000 6 -13.2706179 1.000 7 -12.6445901 1.000 8 -10.8931381 1.000 9 -10.8472755 1.000 10 -10.1399996 1.000 11 -10.0741316 1.000 12 -9.9807008 1.000 13 -9.4207430 1.000 14 -8.5453323 1.000 15 -8.2046557 1.000 16 -8.1810112 1.000 17 -7.9480055 1.000 18 -7.8517253 1.000 19 -7.8436716 1.000 20 -7.6622849 1.000 21 -7.5548506 1.000 22 -7.3606542 1.000 23 -7.2933380 1.000 24 -7.2428304 1.000 25 -7.1724363 1.000 26 -7.1292211 1.000 27 -6.6887454 1.000 28 -6.6270033 1.000 29 -6.0203253 1.000 30 -5.6697311 1.000 31 -5.6526675 1.000 32 -5.5668816 1.000 33 -5.4819182 1.000 34 -5.4211396 1.000 35 -5.3598776 1.000 36 -5.2511889 1.000 37 -5.2108820 1.000 38 -4.8482938 1.000 39 -4.8066944 1.000 40 -4.6998207 1.000 41 -4.6154349 1.000 42 -4.4988403 1.000 43 -4.4527904 1.000 44 -4.4440381 1.000 45 -4.3661462 1.000 46 -4.2848951 1.000 47 -4.2401739 1.000 48 -4.1587020 1.000 49 -4.0364314 1.000 50 -3.9690938 1.000 51 -3.7567576 1.000 52 -3.6130358 1.000 53 -3.4770839 1.000 54 -3.4549504 1.000 55 -3.4102594 1.000 56 -2.9360666 1.000 57 -2.9083946 1.000 58 -1.6864637 1.000 59 -1.4937646 1.000 60 -1.2617382 1.000 61 -0.9507581 1.000 62 -0.4818074 1.000 63 0.1584694 1.000 64 0.3151517 1.000 65 0.6529838 1.000 66 0.7351572 1.000 67 0.8232620 1.000 68 2.5877426 1.000 69 2.7774238 1.000 70 3.5124285 1.000 71 4.5243923 1.000 72 5.1071230 1.000 73 5.4564439 1.000 74 6.0455407 1.000 75 6.4543300 1.000 76 6.7317163 1.000 77 7.6364115 1.000 78 8.4330910 1.000 79 8.6487364 1.000 80 9.0397760 1.000 81 9.9165667 1.000 82 10.3299983 1.000 83 10.5412547 1.000 84 11.0741980 1.000 85 11.3514003 1.000 86 11.4539080 1.000 87 11.6236181 1.000 88 11.7503619 1.000 89 11.8588127 1.000 90 12.0744956 1.000 91 12.0998432 1.000 92 12.2180602 1.000 93 12.3172551 1.000 94 12.3838647 1.000 95 12.9004977 1.000 96 13.2729968 1.000 97 13.3029725 1.000 98 13.5127000 1.000 99 13.5807996 1.000 100 13.7646362 1.000 101 14.0701349 1.000 102 14.5449694 1.000 103 14.6606125 1.000 104 14.7798981 1.000 105 14.8410612 1.000 106 14.9725122 1.000 107 15.0200118 1.000 108 15.2011441 1.000 109 15.3455392 1.000 110 15.5939482 1.000 111 15.9856740 1.000 112 16.9039562 1.000 113 16.9667262 1.000 114 17.0962039 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28.1630668 0.000 163 28.5452084 0.000 164 28.6725097 0.000 165 30.2417237 0.000 166 31.0013083 0.000 167 31.5752462 0.000 168 31.8814186 0.000 169 32.3771775 0.000 170 33.3695418 0.000 171 33.8797128 0.000 172 34.1250956 0.000 173 34.9172139 0.000 174 36.6127125 0.000 175 38.0826212 0.000 176 40.2830319 0.000 K POINT: 3 0.333333 0.192450 0.174963 0.222222 ALPHA STATES: 1 -72.5399130 1.000 2 -54.9659549 1.000 3 -54.6734381 1.000 4 -54.6506193 1.000 5 -13.2278323 1.000 6 -12.9456478 1.000 7 -12.0647261 1.000 8 -12.0441517 1.000 9 -10.8876150 1.000 10 -10.8325135 1.000 11 -10.6273136 1.000 12 -10.2433317 1.000 13 -8.5376207 1.000 14 -8.5123303 1.000 15 -8.4873978 1.000 16 -8.3677635 1.000 17 -8.3263452 1.000 18 -8.3228861 1.000 19 -7.8965719 1.000 20 -7.8641901 1.000 21 -7.7470938 1.000 22 -7.6992184 1.000 23 -7.5673205 1.000 24 -7.4019256 1.000 25 -7.3871943 1.000 26 -6.8007034 1.000 27 -6.3213552 1.000 28 -6.2639870 1.000 29 -6.0653828 1.000 30 -5.9128407 1.000 31 -5.8660483 1.000 32 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21.9488186 1.000 132 22.0334361 1.000 133 22.2590607 1.000 134 22.3760657 1.000 135 22.4536739 1.000 136 22.6463599 1.000 137 22.8636239 0.998 138 23.0303199 0.984 139 23.4615526 0.291 140 23.8107086 0.007 141 24.1144841 0.000 142 24.5733150 0.000 143 24.7036078 0.000 144 24.7954057 0.000 145 25.0332109 0.000 146 25.1050896 0.000 147 25.3023202 0.000 148 25.6528858 0.000 149 25.7044338 0.000 150 25.9373562 0.000 151 26.1613091 0.000 152 26.2026072 0.000 153 26.3585046 0.000 154 26.5068349 0.000 155 26.5906825 0.000 156 26.9191863 0.000 157 27.1974597 0.000 158 27.2559654 0.000 159 27.6481104 0.000 160 27.9996819 0.000 161 28.8850749 0.000 162 29.3128972 0.000 163 29.5953884 0.000 164 29.7004390 0.000 165 29.9285595 0.000 166 30.8018931 0.000 167 32.4094898 0.000 168 32.8874423 0.000 169 33.4552130 0.000 170 34.5074378 0.000 171 35.3785479 0.000 172 36.0884177 0.000 173 37.2172618 0.000 174 38.1083571 0.000 BETA STATES: 1 -72.5526840 1.000 2 -54.9807211 1.000 3 -54.6832629 1.000 4 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33.1309266 0.000 169 33.4934158 0.000 170 35.0225643 0.000 171 35.9160032 0.000 172 36.5440096 0.000 173 37.8007974 0.000 174 38.4969559 0.000 BETA STATES: 1 -72.5500414 1.000 2 -54.9737904 1.000 3 -54.6760444 1.000 4 -54.6554221 1.000 5 -13.2995238 1.000 6 -13.0081671 1.000 7 -12.1402290 1.000 8 -12.1203479 1.000 9 -10.9563073 1.000 10 -10.9195078 1.000 11 -10.7331603 1.000 12 -10.3348020 1.000 13 -8.6709808 1.000 14 -8.6402205 1.000 15 -8.6159827 1.000 16 -8.4888502 1.000 17 -8.4554945 1.000 18 -8.4361760 1.000 19 -8.0247969 1.000 20 -8.0048093 1.000 21 -7.8769462 1.000 22 -7.8371635 1.000 23 -7.7299299 1.000 24 -7.6369139 1.000 25 -7.5433570 1.000 26 -6.9465933 1.000 27 -6.4553209 1.000 28 -6.4065272 1.000 29 -6.2102662 1.000 30 -6.0503789 1.000 31 -6.0182885 1.000 32 -5.4970372 1.000 33 -5.4870122 1.000 34 -5.2639984 1.000 35 -5.1172447 1.000 36 -5.0588952 1.000 37 -5.0415898 1.000 38 -5.0258367 1.000 39 -4.9010520 1.000 40 -4.8534822 1.000 41 -4.8438973 1.000 42 -4.6658368 1.000 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32.0536225 0.000 169 32.1690633 0.000 170 33.1919576 0.000 171 33.2735888 0.000 172 34.1065983 0.000 173 35.2288739 0.000 174 36.6954333 0.000 175 37.1653613 0.000 176 38.0133258 0.000 K POINT: 7 0.000000 0.000000 0.000000 0.037037 ALPHA STATES: 1 -72.5320858 1.000 2 -54.9431861 1.000 3 -54.6466253 1.000 4 -54.6465864 1.000 5 -13.6238099 1.000 6 -11.8390607 1.000 7 -11.7327282 1.000 8 -11.7299372 1.000 9 -11.6235846 1.000 10 -11.6205317 1.000 11 -11.5908338 1.000 12 -10.6254010 1.000 13 -8.8093995 1.000 14 -8.5670660 1.000 15 -8.5624412 1.000 16 -8.5507957 1.000 17 -8.4894706 1.000 18 -8.4873337 1.000 19 -8.4442058 1.000 20 -8.3196218 1.000 21 -8.3164970 1.000 22 -7.9460282 1.000 23 -7.9409368 1.000 24 -7.8867703 1.000 25 -7.8560731 1.000 26 -6.7434539 1.000 27 -6.7074842 1.000 28 -6.7071159 1.000 29 -5.6111428 1.000 30 -5.6070245 1.000 31 -5.4709556 1.000 32 -5.4130124 1.000 33 -5.4108596 1.000 34 -5.2351860 1.000 35 -5.1637520 1.000 36 -5.1517704 1.000 37 -4.9526036 1.000 38 -4.9496567 1.000 39 -4.9158027 1.000 40 -4.8926446 1.000 41 -4.6350222 1.000 42 -4.2877171 1.000 43 -4.2863520 1.000 44 -4.2848517 1.000 45 -4.2426620 1.000 46 -4.2395698 1.000 47 -4.2357356 1.000 48 -4.1693004 1.000 49 -4.1683763 1.000 50 -4.1633879 1.000 51 -4.1039500 1.000 52 -4.1024239 1.000 53 -4.0262980 1.000 54 -3.4440314 1.000 55 -3.4433439 1.000 56 -3.4329546 1.000 57 -3.3568360 1.000 58 -3.3499601 1.000 59 -3.3482617 1.000 60 -3.2369887 1.000 61 -3.2355172 1.000 62 -1.2260384 1.000 63 -1.2257938 1.000 64 -0.7385384 1.000 65 -0.7337303 1.000 66 -0.2520602 1.000 67 0.8840256 1.000 68 0.9080913 1.000 69 2.1726465 1.000 70 3.3433196 1.000 71 3.3625249 1.000 72 4.6459917 1.000 73 5.8273719 1.000 74 6.3800409 1.000 75 6.4694150 1.000 76 6.4744653 1.000 77 7.6118608 1.000 78 7.7861911 1.000 79 7.8307951 1.000 80 7.9547177 1.000 81 8.6426503 1.000 82 8.6529183 1.000 83 9.3121558 1.000 84 10.6565623 1.000 85 10.6594320 1.000 86 11.5132984 1.000 87 11.5472783 1.000 88 11.5538467 1.000 89 11.7006371 1.000 90 11.7100494 1.000 91 11.9096733 1.000 92 11.9356073 1.000 93 12.1040326 1.000 94 12.1091975 1.000 95 12.3880193 1.000 96 12.5924467 1.000 97 12.5949992 1.000 98 12.7379284 1.000 99 13.3084616 1.000 100 13.3135464 1.000 101 13.3246703 1.000 102 13.3808169 1.000 103 13.4642019 1.000 104 13.4789474 1.000 105 14.5821230 1.000 106 14.5891368 1.000 107 14.7479359 1.000 108 14.8543879 1.000 109 14.8625033 1.000 110 15.6542447 1.000 111 16.1236304 1.000 112 16.3185116 1.000 113 17.2039328 1.000 114 17.2150476 1.000 115 17.5686571 1.000 116 17.5760619 1.000 117 18.3619254 1.000 118 19.2688227 1.000 119 19.2864299 1.000 120 19.3733378 1.000 121 19.7113677 1.000 122 19.8184657 1.000 123 19.8773286 1.000 124 20.1401160 1.000 125 20.1725273 1.000 126 20.2143612 1.000 127 20.3457213 1.000 128 20.5421622 1.000 129 20.6596808 1.000 130 20.8599260 1.000 131 20.9596914 1.000 132 21.0841218 1.000 133 21.8043756 1.000 134 22.3627296 1.000 135 22.3903014 1.000 136 22.5324827 1.000 137 22.8384043 0.998 138 22.8884916 0.997 139 23.1090168 0.961 140 23.8148010 0.007 141 24.5400144 0.000 142 24.6531548 0.000 143 24.8268872 0.000 144 24.9267847 0.000 145 24.9725137 0.000 146 25.1394276 0.000 147 25.3988278 0.000 148 25.5336776 0.000 149 25.6777161 0.000 150 25.7242443 0.000 151 25.7867765 0.000 152 25.9523092 0.000 153 26.0069293 0.000 154 26.5521318 0.000 155 26.8344799 0.000 156 27.0104976 0.000 157 27.1184225 0.000 158 27.1268975 0.000 159 27.2114753 0.000 160 28.6003965 0.000 161 29.6374431 0.000 162 29.9983772 0.000 163 30.1068101 0.000 164 30.1498639 0.000 165 30.3586127 0.000 166 32.1022992 0.000 167 32.2832649 0.000 168 32.6308555 0.000 169 33.2609863 0.000 170 33.5029577 0.000 171 33.6418561 0.000 172 36.5613299 0.000 173 37.2568884 0.000 174 38.4812912 0.000 BETA STATES: 1 -72.5448434 1.000 2 -54.9579294 1.000 3 -54.6564474 1.000 4 -54.6563670 1.000 5 -13.6664108 1.000 6 -11.8906931 1.000 7 -11.7880525 1.000 8 -11.7875011 1.000 9 -11.6797125 1.000 10 -11.6773066 1.000 11 -11.6486645 1.000 12 -10.6306265 1.000 13 -8.8521097 1.000 14 -8.6845673 1.000 15 -8.6759400 1.000 16 -8.6554890 1.000 17 -8.6136745 1.000 18 -8.6012042 1.000 19 -8.5711160 1.000 20 -8.4435735 1.000 21 -8.4397772 1.000 22 -8.0030485 1.000 23 -7.9947578 1.000 24 -7.9781649 1.000 25 -7.9616321 1.000 26 -6.8465089 1.000 27 -6.8458725 1.000 28 -6.7795900 1.000 29 -5.6999357 1.000 30 -5.6940516 1.000 31 -5.5904247 1.000 32 -5.5279016 1.000 33 -5.5216079 1.000 34 -5.3514081 1.000 35 -5.2552326 1.000 36 -5.2463274 1.000 37 -5.0471995 1.000 38 -5.0411077 1.000 39 -5.0390876 1.000 40 -5.0224359 1.000 41 -4.6819563 1.000 42 -4.4279400 1.000 43 -4.4231738 1.000 44 -4.4175936 1.000 45 -4.3558636 1.000 46 -4.3525594 1.000 47 -4.3499658 1.000 48 -4.3008942 1.000 49 -4.2974781 1.000 50 -4.2956365 1.000 51 -4.2244036 1.000 52 -4.2202280 1.000 53 -4.1350696 1.000 54 -3.6380602 1.000 55 -3.6222672 1.000 56 -3.5852117 1.000 57 -3.5460289 1.000 58 -3.5350626 1.000 59 -3.5002671 1.000 60 -3.3789200 1.000 61 -3.3772149 1.000 62 -1.2998980 1.000 63 -1.2822588 1.000 64 -0.8482116 1.000 65 -0.8475625 1.000 66 -0.2810654 1.000 67 0.8620932 1.000 68 0.8680449 1.000 69 1.8245116 1.000 70 3.3124043 1.000 71 3.3390623 1.000 72 4.6178899 1.000 73 5.7979557 1.000 74 6.3365276 1.000 75 6.4014926 1.000 76 6.4499257 1.000 77 7.5951213 1.000 78 7.7537825 1.000 79 7.8015741 1.000 80 7.9055866 1.000 81 8.5793044 1.000 82 8.6091090 1.000 83 9.2481202 1.000 84 10.5833619 1.000 85 10.5904446 1.000 86 11.4459096 1.000 87 11.4538485 1.000 88 11.4655759 1.000 89 11.6430736 1.000 90 11.6616289 1.000 91 11.7920815 1.000 92 11.8469070 1.000 93 12.0379721 1.000 94 12.0449315 1.000 95 12.3138716 1.000 96 12.5265585 1.000 97 12.5435598 1.000 98 12.6836321 1.000 99 13.2585064 1.000 100 13.2719709 1.000 101 13.2757644 1.000 102 13.3244524 1.000 103 13.3810843 1.000 104 13.3977367 1.000 105 14.5155265 1.000 106 14.5270252 1.000 107 14.6950034 1.000 108 14.7973982 1.000 109 14.8054012 1.000 110 15.5870379 1.000 111 16.0704032 1.000 112 16.2373064 1.000 113 17.1921052 1.000 114 17.2034515 1.000 115 17.5014051 1.000 116 17.5118482 1.000 117 18.3795123 1.000 118 19.0971108 1.000 119 19.1948158 1.000 120 19.2736520 1.000 121 19.6123086 1.000 122 19.6582688 1.000 123 19.7128450 1.000 124 19.8243569 1.000 125 20.0782750 1.000 126 20.1361891 1.000 127 20.2680977 1.000 128 20.3768547 1.000 129 20.5255626 1.000 130 20.7438623 1.000 131 20.9620948 1.000 132 20.9984141 1.000 133 21.5342445 1.000 134 22.1713648 1.000 135 22.3821307 1.000 136 22.5007072 1.000 137 22.7052416 1.000 138 22.8608552 0.998 139 22.9777611 0.991 140 23.4260427 0.383 141 24.1354019 0.000 142 24.2694372 0.000 143 24.4781946 0.000 144 24.8032304 0.000 145 24.9721851 0.000 146 25.0824091 0.000 147 25.2616873 0.000 148 25.4132431 0.000 149 25.4872997 0.000 150 25.5547817 0.000 151 25.6873417 0.000 152 25.9045786 0.000 153 26.0012612 0.000 154 26.1279269 0.000 155 26.6779988 0.000 156 26.7305029 0.000 157 26.8100876 0.000 158 27.0145122 0.000 159 27.1329431 0.000 160 27.2360965 0.000 161 27.7390201 0.000 162 29.2324472 0.000 163 29.7368218 0.000 164 30.1137654 0.000 165 30.1621677 0.000 166 30.3167451 0.000 167 30.8419110 0.000 168 32.0983729 0.000 169 32.2200627 0.000 170 32.5120515 0.000 171 33.4221707 0.000 172 33.5054447 0.000 173 33.7411886 0.000 174 35.7236308 0.000 175 37.1217475 0.000 176 37.5030973 0.000 CHEMICAL POTENTIAL = 23.3849150572 EV TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 276.000000 IN R-SPACE = 276.000000 TOTAL INTEGRATED ABSOLUTE VALUE OF SPIN DENSITY -0.150714 (F+E2+X-V) TOTAL ENERGY = -791.70510404 A.U. (F) ELECTRONIC FREE ENERGY = 31.38356355 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -866.21796571 A.U. (S) ESELF = 909.58839932 A.U. (R) ESR = 0.10115600 A.U. (X) EXCHANGE-CORRELATION ENERGY = -139.02604408 A.U. (V) EXCHANGE-CORRELATION POTEN. = -182.15534220 A.U. ==------------------------------------------------------------== == NFI= 1 ETOT= -791.705104 TCPU= 260.39 == == DRHOMAX= 1.340E-01 DETOT= 0.000E+00 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.702E-07 1.167E-11 6.00 13.01 <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.795E-07 1.154E-11 6.00 13.05 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.595E-07 1.150E-11 6.00 12.95 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.299E-07 1.138E-11 6.00 13.08 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.629E-07 1.066E-11 6.00 13.10 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.455E-07 1.059E-11 6.00 13.27 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.324E-07 1.039E-11 6.00 12.89 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.833E-07 1.041E-11 6.00 13.09 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.280E-07 1.063E-11 6.00 13.06 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.439E-07 1.070E-11 6.00 13.21 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.78 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.821E-07 9.990E-12 6.00 12.93 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.355E-07 1.008E-11 6.00 13.03 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.954E-07 9.798E-12 6.00 13.06 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.728E-07 9.898E-12 6.00 13.22 ==------------------------------------------------------------== == NFI= 2 ETOT= -791.569809 TCPU= 259.71 == == DRHOMAX= 1.352E-01 DETOT= 1.353E-01 THL= 2.258E-02 == ==------------------------------------------------------------== <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.141E-07 4.065E-12 6.00 13.02 <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.205E-07 4.012E-12 6.00 13.07 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.75 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.378E-07 4.075E-12 6.00 12.93 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.92 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.260E-07 3.878E-12 6.00 13.13 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.97 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.025E-07 3.879E-12 6.00 13.49 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.846E-07 3.967E-12 6.00 13.23 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.291E-07 3.728E-12 6.00 12.91 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.422E-07 3.742E-12 6.00 13.13 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.056E-07 3.917E-12 6.00 13.03 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.944E-07 3.947E-12 6.00 13.22 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.629E-07 3.714E-12 6.00 12.97 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.416E-07 3.815E-12 6.00 13.05 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.78 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.712E-07 3.623E-12 6.00 13.09 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.79 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.942E-07 3.667E-12 6.00 13.21 ==------------------------------------------------------------== == NFI= 3 ETOT= -770.748118 TCPU= 260.81 == == DRHOMAX= 1.337E-01 DETOT= 2.082E+01 THL= 1.057E+00 == ==------------------------------------------------------------== <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.153E-07 1.291E-14 6.00 12.93 <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.157E-07 1.220E-14 6.00 13.12 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.848E-07 1.353E-14 6.00 12.97 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.83 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.483E-07 1.199E-14 6.00 13.05 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.438E-07 1.312E-14 6.00 13.15 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.112E-07 1.279E-14 6.00 13.20 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.896E-07 1.192E-14 6.00 12.98 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.330E-07 1.201E-14 6.00 13.08 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.773E-07 1.421E-14 6.00 13.06 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.168E-07 1.251E-14 6.00 13.23 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.608E-07 1.311E-14 6.00 12.88 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.85 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.217E-07 1.221E-14 6.00 13.06 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.200E-07 1.333E-14 6.00 13.08 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.716E-07 1.156E-14 6.00 13.22 ==------------------------------------------------------------== == NFI= 4 ETOT= -775.005137 TCPU= 259.97 == == DRHOMAX= 1.358E-01 DETOT= -4.257E+00 THL= 6.911E+00 == ==------------------------------------------------------------== <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.923E-08 1.427E-12 6.00 12.96 <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.884E-08 1.458E-12 6.00 13.11 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.422E-08 1.489E-12 6.00 12.90 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.953E-08 1.417E-12 6.00 13.15 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.026E-08 1.473E-12 6.00 13.08 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.143E-08 1.429E-12 6.00 13.23 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.935E-08 1.480E-12 6.00 12.96 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.84 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.508E-08 1.447E-12 6.00 13.04 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.154E-08 1.506E-12 6.00 13.06 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.700E-08 1.490E-12 6.00 13.21 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.161E-08 1.536E-12 6.00 12.91 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.871E-08 1.557E-12 6.00 13.13 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.75 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.889E-08 1.600E-12 6.00 13.06 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.83 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.601E-08 1.522E-12 6.00 13.22 ==------------------------------------------------------------== == NFI= 5 ETOT= -760.164135 TCPU= 260.24 == == DRHOMAX= 1.318E-01 DETOT= 1.484E+01 THL=-4.236E+00 == ==------------------------------------------------------------== <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.78 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.891E-07 6.837E-11 6.00 12.93 <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.766E-07 6.939E-11 6.00 13.03 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.668E-07 7.259E-11 6.00 12.89 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.078E-07 6.587E-11 6.00 13.06 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.79 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.341E-07 7.390E-11 6.00 13.08 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.715E-07 6.828E-11 6.00 13.28 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.714E-07 7.509E-11 6.00 13.03 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.105E-07 7.123E-11 6.00 13.13 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.75 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.102E-07 7.578E-11 6.00 13.07 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.785E-07 7.317E-11 6.00 13.28 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.89 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.899E-07 7.762E-11 6.00 13.41 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.703E-07 7.853E-11 6.00 13.07 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.530E-07 8.463E-11 6.00 13.06 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.649E-07 7.565E-11 6.00 13.24 ==------------------------------------------------------------== == NFI= 6 ETOT= -734.098424 TCPU= 260.65 == == DRHOMAX= 9.792E-02 DETOT= 2.607E+01 THL= 1.013E-01 == ==------------------------------------------------------------== <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.506E-08 5.546E-13 6.00 13.01 : : : : : <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.79 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 8.094E-12 9.037E-19 6.00 13.19 ==------------------------------------------------------------== == NFI= 71 ETOT= -724.562790 TCPU= 260.10 == == DRHOMAX= 3.706E-03 DETOT= -9.402E-06 THL= 1.207E+01 == ==------------------------------------------------------------== <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.75 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.438E-10 1.501E-16 6.00 12.88 : : : : <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.457E-13 1.959E-17 6.00 13.21 ==------------------------------------------------------------== == NFI= 203 ETOT= -724.562793 TCPU= 259.04 == == DRHOMAX= 3.612E-03 DETOT= -8.382E-05 THL= 9.485E-01 == ==------------------------------------------------------------== <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.775E-15 1.981E-17 6.00 12.89 <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.187E-13 1.943E-17 6.00 13.14 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.75 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.095E-12 1.986E-17 6.00 12.84 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.209E-12 1.929E-17 6.00 13.08 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.75 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.045E-13 1.962E-17 6.00 13.06 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.784E-12 1.909E-17 6.00 13.24 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.75 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.413E-14 1.967E-17 6.00 12.91 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.393E-12 1.914E-17 6.00 13.09 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.75 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.116E-13 1.963E-17 6.00 13.03 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.527E-12 1.913E-17 6.00 13.24 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.75 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.235E-14 1.972E-17 6.00 12.87 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.429E-12 1.864E-17 6.00 13.08 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.74 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.961E-12 1.862E-17 6.00 12.97 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.83 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.213E-12 1.859E-17 6.00 13.21 ==------------------------------------------------------------== == NFI= 204 ETOT= -724.562699 TCPU= 259.05 == == DRHOMAX= 3.725E-03 DETOT= 9.407E-05 THL= 2.085E-01 == ==------------------------------------------------------------== <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 3.819E-15 7.120E-19 5.99 12.93 <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 3.958E-13 6.926E-19 5.99 13.11 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 4.843E-13 7.154E-19 5.99 12.85 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 5.598E-12 6.857E-19 5.99 13.04 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.78 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 6.506E-14 6.961E-19 5.99 13.04 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.84 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 2 1.490E-12 6.741E-19 5.99 13.21 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.75 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 2.111E-14 6.972E-19 5.99 12.87 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 2 1.138E-12 6.759E-19 5.99 13.25 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 3.05 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 1.058E-13 6.965E-19 5.99 13.27 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 2 5.185E-13 6.754E-19 5.99 13.14 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.75 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 3 9.762E-15 6.889E-19 5.99 12.82 <<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 3 6.575E-13 6.505E-19 5.99 13.00 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.73 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 2 4.711E-13 6.473E-19 5.99 12.94 <<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.79 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 2 9.167E-13 6.491E-19 5.99 13.21 ==------------------------------------------------------------== == NFI= 205 ETOT= -724.562709 TCPU= 259.30 == == DRHOMAX= 3.708E-03 DETOT= -1.008E-05 THL=-5.105E+00 == ==------------------------------------------------------------== <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.75 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.859E-15 2.161E-17 6.00 12.89 <<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.526E-13 2.092E-17 6.00 13.08 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.78 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.936E-12 2.169E-17 6.00 12.98 <<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.362E-12 2.080E-17 6.00 13.05 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.327E-13 2.133E-17 6.00 13.02 <<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.563E-12 2.068E-17 6.00 13.27 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.78 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.565E-14 2.133E-17 6.00 12.87 <<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.328E-12 2.070E-17 6.00 13.16 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.73 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.268E-13 2.133E-17 6.00 13.02 <<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<< -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: log.txt Url: http://cpmd.org/pipermail/cpmd-list/attachments/20041214/ae10ebc7/attachment.txt From ejl7240 at chemail.tamu.edu Tue Dec 14 21:13:35 2004 From: ejl7240 at chemail.tamu.edu (Eduardo J. Lamas) Date: Tue, 14 Dec 2004 14:13:35 -0600 Subject: [CPMD-list] P(111) - O Questions Message-ID: <001901c4e219$63e79e40$0ee35ba5@ch0316> Dear List members : I have been trying for some time (a long long time :) ) to reproduce published results in atomic oxygen adsorption on a Pt (111) surface but I was not able to achieve convergent results with CPMD. So I am wondering if I can get your opinion about what could be wrong in my input or pseudopotentials that is causing this problems (I also saw some discussions about whether CPMD can handle this system and that's worries me a little bit! :)). In the inputs I was trying up to now I have a Pt (111) surface with three layers (+ 4 vacuum layers) and an O atom located on bridge or top sites, and I am attempting only wavefunction optimizations. The system seems to be less problematic in the isolated Pt surface without the O. For example I reached this point: == NFI= 29 ETOT= -321.259906 TCPU= 1393.16 == == DRHOMAX= 7.941E-04 DETOT= -1.552E-03 THL= 7.598E-01 == After adding the oxygen it looks like is going to find a minimum and then the solver seems to get confused and starts oscillating on energy. At the beginning of the calculations I also tried several solid Pt runs that seemed to be going fairly well (in these cased I only used different TM BLYP PP) and I got overestimated unit cell parameter but I thought they weren't that bad.The energies are given bellow. For the O PP I also tried geometry optimizations to see if I can get the bond distance and the results were not excellent but not so bad (1.19083 A with a TM PP). Another issue about convergence problems is that for TM when I start having them I obtain adsorption energies that are about the published values, but that is not the case for the revPBE PP (that is supposed to perform better) where I got energy differences of about 1 RY!!!. a (A) E (Ry) TM BLYP 1 E (Ry) TM BLYP 3 E (Ry) TM BLYP 5 3.7639 -106.699024 -106.3210598 -106.032463 3.962 -106.796925 -106.424957 -106.135927 4.011525 -106.803911 -106.4329388 -106.144288 4.06105 -106.805899 -106.4357779 -106.147094 4.1601 -106.797795 -106.4289586 -106.139742 4.3 -106.766884 -106.3991177 -106.110298 The pseudopotentials I was using are all MT with different functionals ( I tried BLYP, revPBE (if I can make this work I prefer this one for adsorption) and BP) I tried different core radius and different radius for the NLCC, but in general I based the configurations in the one gold PP that is available for download at the CPMD web site and used Haman code to generate the pseudos. In order to obtain the final PP file I mixed the PP files based on different reference state (with 0.25 charge and net positive charge on lower levels to obtain the p wave, that seems that localize the p wave closer to the core) in order to do it after getting the two configs I just cut and pasted the column in the wave and pot sections for the p channel on the corresponding column used to obtain the s and d channels. I am sending attached the complete input file, together with the INFO sections on the PP used. If somebody want to try the PP I can send the complete PPs. I am sending the complete input because I say an example of a Pt 111 surface where if I calculate the distance between the I am using GAUSS HERMIT=15 to integrate the non local part of the PP but I noticed that I I try to increase it to 20 the program will stop with the following error (CPMD still defaults to zero points if you don't input anything maybe it was not changed because of this error): LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE) MAX. KRYLOV BLOCK SIZE 64 PARAMETER NHX TOO SMALL : 117 100 PROGRAM STOPS IN SUBROUTINE SETSYS| [PROC= 0] p0_10459: p4_error: : 999 p7_11279: p4_error: net_recv read: probable EOF on socket: 1 p0_10459: (0.480469) net_send: could not write to fd=4, errno = 32 Is GAUSS HERMIT=15 accurate enough ? I also noticed that when I use GAUSS HERMIT=15 I have the following output: * GH INTEGRATION POINTS: 11 * Is that correct ? Sorry about this long e-mail and thanks for reading ! Best regards, Eduardo P.S.: if somebody needs more details like complete PP or ploits about convergence I am willing to send it either privatly or through the list this e-mail is too long already for a distribution list. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041214/12fb2021/attachment.html -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: INFO_Pt_TM_BP5spd.txt Url: http://cpmd.org/pipermail/cpmd-list/attachments/20041214/12fb2021/attachment.txt -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: INFO_Pt_TM_BP5spd.txt Url: http://cpmd.org/pipermail/cpmd-list/attachments/20041214/12fb2021/attachment-0001.txt -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: info_Pt_TM_BLYPsd5.txt Url: http://cpmd.org/pipermail/cpmd-list/attachments/20041214/12fb2021/attachment-0002.txt -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: info_O_revPBE.txt Url: http://cpmd.org/pipermail/cpmd-list/attachments/20041214/12fb2021/attachment-0003.txt -------------- next part -------------- A non-text attachment was scrubbed... Name: BkPtnew.in Type: application/octet-stream Size: 1568 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041214/12fb2021/attachment.obj From oleg.yazyev at epfl.ch Wed Dec 15 11:51:09 2004 From: oleg.yazyev at epfl.ch (Oleg Yazyev) Date: Wed, 15 Dec 2004 11:51:09 +0100 Subject: [CPMD-list] P(111) - O Questions In-Reply-To: <001901c4e219$63e79e40$0ee35ba5@ch0316> References: <001901c4e219$63e79e40$0ee35ba5@ch0316> Message-ID: <49671271468.20041215115109@epfl.ch> Dear Eduardo, You can increase parameter NHX in setsys.h and recompile the code. It may help. In this case you can go to GAUSS-HERMIT=30 (this must give you 16 special points) or higher. EJL> I am using GAUSS EJL> HERMIT=15 to integrate the non local part of the PP but I noticed that I I try EJL> to increase it to 20 the program will stop with the following error (CPMD still EJL> defaults to zero points if you don't input anything maybe it was not changed EJL> because of this error): EJL> ? EJL> ?LANCZOS EJL> DIAGONALIZATION (KRYLOV SUBSPACE) EJL> ??? MAX. KRYLOV BLOCK EJL> SIZE???????????????????????????????????? EJL> 64 EJL> ? PARAMETER NHX TOO SMALL EJL> :????????? EJL> 117????????? EJL> 100 EJL> ? EJL> ?PROGRAM EJL> STOPS IN SUBROUTINE SETSYS|?? [PROC=?? 0] EJL> p0_10459:? EJL> p4_error: : 999 EJL> p7_11279:? p4_error: net_recv read:? probable EOF EJL> on socket: 1 EJL> p0_10459: (0.480469) net_send: could not write to fd=4, errno = EJL> 32 EJL> ? EJL> Is EJL> GAUSS HERMIT=15 accurate enough ? I also noticed that when I use GAUSS HERMIT=15 EJL> I have the following output: EJL> ? EJL> ?*????????????????????????????????? EJL> GH INTEGRATION POINTS:?? 11 * EJL> Is that correct ? EJL> ? EJL> Sorry about this EJL> long e-mail and thanks?for reading ! EJL> ? -- Best regards, Oleg ______________________________________________________ Oleg Yazyev Ecole Polytechnique F?d?rale de Lausanne (EPFL) Institut des Sciences et Ing?nierie Chimiques CH-1015 Lausanne (Switzerland) Tel.: +41 21 693 9881 E-mail: oleg.yazyev at epfl.ch WWW: http://icmbcu001.epfl.ch/yazyev/index.html _______________________________________________________ From oleg.yazyev at epfl.ch Wed Dec 15 12:09:10 2004 From: oleg.yazyev at epfl.ch (Oleg Yazyev) Date: Wed, 15 Dec 2004 12:09:10 +0100 Subject: Errata: Re: [CPMD-list] P(111) - O Questions In-Reply-To: <49671271468.20041215115109@epfl.ch> References: <001901c4e219$63e79e40$0ee35ba5@ch0316> <49671271468.20041215115109@epfl.ch> Message-ID: <155672352500.20041215120910@epfl.ch> Sorry, in system.h ... ===8<==============Original message text=============== Dear Eduardo, You can increase parameter NHX in setsys.h and recompile the code. It may help. In this case you can go to GAUSS-HERMIT=30 (this must give you 16 special points) or higher. ______________________________________________________ Oleg Yazyev Ecole Polytechnique F?d?rale de Lausanne (EPFL) Institut des Sciences et Ing?nierie Chimiques CH-1015 Lausanne (Switzerland) Tel.: +41 21 693 9881 E-mail: oleg.yazyev at epfl.ch WWW: http://icmbcu001.epfl.ch/yazyev/index.html _______________________________________________________ From wkhan at wow.hongik.ac.kr Wed Dec 15 16:05:12 2004 From: wkhan at wow.hongik.ac.kr (Wone Keun Han) Date: Wed, 15 Dec 2004 10:05:12 -0500 Subject: [CPMD-list] ibm-sp4 Message-ID: <000001c4e2b7$7b776010$9d3c9480@physics.brown.edu> HI all, I finally installed cpmd on a linux pc without intel math kernel library. IMKL still gives me trouble to link. Anyway, I test using a input file in CPMD-test/femd. It took about 30 min to finish. Then I tried run on IBM-SP4. I compiled cpmd using IBM-SP4-SMP. It takes more than 4 hours to finish. Who can give me an idea how to use IBM-SP4? Thank you, Wone Keun Han -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041215/fe07f047/attachment.html From cur at zurich.ibm.com Wed Dec 15 16:39:39 2004 From: cur at zurich.ibm.com (Alessandro Curioni) Date: Wed, 15 Dec 2004 16:39:39 +0100 Subject: [CPMD-list] ibm-sp4 In-Reply-To: <000001c4e2b7$7b776010$9d3c9480@physics.brown.edu> Message-ID: Han - which type of power4 nodes are you using ? it is a switched machine or a single SMP node ? How many processors you intend to use ? I am asking because it make no sense to compile in mixed mode if you intend to run on lets say on less than 32 processors - use the MPI only scheme instead ( IBM-SP4) - it will be almost always faster. If you compile the code using the mixed mode (IBM-SP4-SMP) you need to specify the number of SMP threads per MPI exporting the variable XLSMPOPTS=parthds=n - if you don't do this the program will set it to the number of CPU available in the node also if you are already using this resources via MPI tasks. This will saturate the machine with context swiching - and terribly slowdown the calculation. To be more clear if you have an 8 processor node : you can run with 8 MPI task and 1 SMP thread (MP_PROCS=8 , XLSMPOTPS=parthds=1) or any other mixing, obeying the rule that : Number of MPI task per node * number of SMP threads = number of processors per node. ( this correspond to a safe use). Best Regards, Alessandro Alessandro CURIONI, PhD Research Staff Member Computational Biochemistry and Material Science group IBM Research Division - Zurich Research Laboratory Saumerstrasse 4 8003 Rueschlikon - Switzerland e-mail: cur at zurich.ibm.com www: www.zurich.ibm.com Tel: +41-1-7248633 Fax: +41-1-7248958 "Wone Keun Han" To Sent by: cpmd-list-bounces cc @cpmd.org Subject [CPMD-list] ibm-sp4 12/15/2004 04:05 PM HI all, I finally installed cpmd on a linux pc without intel math kernel library. IMKL still gives me trouble to link. Anyway, I test using a input file in CPMD-test/femd. It took about 30 min to finish. Then I tried run on IBM-SP4. I compiled cpmd using IBM-SP4-SMP. It takes more than 4 hours to finish. Who can give me an idea how to use IBM-SP4? Thank you, Wone Keun Han _______________________________________________ CPMD-list mailing list CPMD-list at cpmd.org http://cpmd.org/mailman/listinfo/cpmd-list From audrius.alkauskas at unibas.ch Thu Dec 16 11:43:35 2004 From: audrius.alkauskas at unibas.ch (Audrius Alkauskas) Date: Thu, 16 Dec 2004 11:43:35 +0100 Subject: [CPMD-list] Average electrostatic potential (ELPOT, cpmd2cube) Message-ID: <41C166D7.8040005@unibas.ch> Dear CPMD'ers I have a short question. I have found a related question on the list, but it was not answered. My question is related to an electrostatic potential which can be written to a file ELPOT. I converted it to a real space grid with cpmd2cube and calculated an average over xy plane (I perform slab calculations). Results seemed reasonable, work functions of metals were reproduced and comparable to the reports in the literature (for instance, 4.47eV for Ag(111), etc.). However, not untill recently did I notice that I don't understand the output. In fact, if the total charge is electrons + gaussian distributions of positive charge on the nuclei, the average electrostatic potential should be zero, and in my case it oscilates in the slab and becomes constant in the vacuum, but always negative (!). I know that it can be shifted by and arbitrary value. So, my question: which exactly potential is written in the ELPOT: electrostatic, etc.? How it's mean value is defined? Audrius From ZRLSRB at ch.ibm.com Thu Dec 16 13:02:31 2004 From: ZRLSRB at ch.ibm.com (Salomon Billeter) Date: Thu, 16 Dec 2004 13:02:31 +0100 Subject: [CPMD-list] Average electrostatic potential (ELPOT, cpmd2cube) Message-ID: Dear Audrius, maybe the note about the G=0 component of the electrostatic potential in reciprocal-space-based Poisson solvers using Gaussian core charges (http://www.cpmd.org/pipermail/cpmd-list/2004-November/003808.html) answers your question. Best regards, Salomon From ejl7240 at chemail.tamu.edu Wed Dec 22 17:00:12 2004 From: ejl7240 at chemail.tamu.edu (Eduardo J. Lamas) Date: Wed, 22 Dec 2004 10:00:12 -0600 Subject: [CPMD-list] Error when trying FIXRHO UPWFN for wfn optimization Message-ID: <002601c4e83f$51b3ad50$0ee35ba5@ch0316> Dear List members I am trying to use FIXRHO UPWFN for wave function optimization. I think that there is a typo in the manual where it says : FIXRHO UPDWF It should say: FIXRHO UPWFN When trying to use this method I get the following error : *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 549460/1837104 kBYTES *** DEGREES OF FREEDOM FOR SYSTEM: 36 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 1743.29 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 1653852/1837104 kBYTES *** EWALD| SUM IN REAL SPACE OVER 7* 7* 7 CELLS DDRHO 1.000000E+00 TOL 5.000000E-05 p0_26498: p4_error: interrupt SIGSEGV: 11 p3_26502: p4_error: interrupt SIGSEGV: 11 p5_29019: p4_error: net_recv read: probable EOF on socket: 1 p0_26498: (2234.738281) net_send: could not write to fd=4, errno = 32 This error is not present if I use PCG MINIMIZE (I tried different timesteps) but PCG MINIMIZE fails to converge. Does anybody has any suggestion about how to solve this problem ? Thanks in advance, Eduardo &INFO Wavefunction optimization bulk platinum &END &CPMD rESTART WAVEFUNCTIONS DENSITY OCCUPATION KPOINTS COORDINATES LATEST oPTIMIZE GEOMETRY OPTIMIZE WAVEFUNCTIONS FIXRHO UPWFN LSD FREE ENERGY FUNCTIONAL ELECTRON TEMPERATURE 1000. STORE 5 STRUCTURE BONDS PRINT LSCAL COORDINATES ON rEAL SPACE WFN KEEP 1000 ELECTROSTATIC POTENTIAL RHOOUT &END &DFT FUNCTIONAL BLYP &END &SYSTEM POINT GROUP AUTO SYMMETRY 14 CELL DEGREE 5.54846 1 2.2 90 90 120 CUTOFF 120.000 ANGSTROMS TESR 3 KPOINTS MONKHORST-PACK 5 5 1 &END &ATOMS *Pt_TM_BLYPspd5.psp GAUSS-HERMIT=35 NLCC LMAX=D LOC=S 12 ......... ......... *O_TM_BLYP4.psp GAUSS-HERMIT=35 LMAX=D LOC=S 1 ......... ......... &END &BASIS PSEUDO AO 2 OCUPPATION 0 2 1 9 SKIP &END From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Dec 22 18:12:01 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 22 Dec 2004 18:12:01 +0100 (CET) Subject: [CPMD-list] Error when trying FIXRHO UPWFN for wfn optimization In-Reply-To: <002601c4e83f$51b3ad50$0ee35ba5@ch0316> Message-ID: On Wed, 22 Dec 2004, Eduardo J. Lamas wrote: dear eduardo, EL> Dear List members I am trying to use FIXRHO UPWFN EL> for wave function optimization. I think that there is a typo in the manual EL> where it says : EL> FIXRHO UPDWF It should say: FIXRHO UPWFN yep. found that one some time ago. it is already fixed in the soon to be released version 3.9.2. thanks for the tip anyways. EL> When trying to use this method I get the following error : EL> EL> *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 549460/1837104 kBYTES *** EL> EL> DEGREES OF FREEDOM FOR SYSTEM: 36 EL> EL> CPU TIME FOR WAVEFUNCTION INITIALIZATION: 1743.29 SECONDS EL> *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 1653852/1837104 kBYTES *** EL> EWALD| SUM IN REAL SPACE OVER 7* 7* 7 CELLS EL> DDRHO 1.000000E+00 TOL 5.000000E-05 EL> p0_26498: p4_error: interrupt SIGSEGV: 11 EL> p3_26502: p4_error: interrupt SIGSEGV: 11 EL> p5_29019: p4_error: net_recv read: probable EOF on socket: 1 EL> p0_26498: (2234.738281) net_send: could not write to fd=4, errno = 32 hmmm, is this a 32-bit or a 64-bit binary? it looks as if you are running out of memory (in the MPI library), which would be plausible in case of a 32-bit binary. does it work after reducing the plane wave cutoff (or using more nodes)? EL> This error is not present if I use PCG MINIMIZE (I tried different EL> timesteps) EL> but PCG MINIMIZE fails to converge. for the few times, that i have used the free energy functional code (successfully), it was always with lanczos diagonalization. best regards, axel. EL> Does anybody has any suggestion about how to solve this problem ? EL> EL> Thanks in advance, EL> EL> Eduardo EL> EL> &INFO EL> Wavefunction optimization bulk platinum EL> &END EL> &CPMD EL> rESTART WAVEFUNCTIONS DENSITY OCCUPATION KPOINTS COORDINATES LATEST EL> oPTIMIZE GEOMETRY EL> OPTIMIZE WAVEFUNCTIONS EL> FIXRHO UPWFN EL> LSD EL> FREE ENERGY FUNCTIONAL EL> ELECTRON TEMPERATURE EL> 1000. EL> STORE EL> 5 EL> STRUCTURE BONDS EL> PRINT LSCAL COORDINATES ON EL> rEAL SPACE WFN KEEP 1000 EL> ELECTROSTATIC POTENTIAL EL> RHOOUT EL> &END EL> &DFT EL> FUNCTIONAL BLYP EL> &END EL> &SYSTEM EL> POINT GROUP EL> AUTO EL> SYMMETRY EL> 14 EL> CELL DEGREE EL> 5.54846 1 2.2 90 90 120 EL> CUTOFF EL> 120.000 EL> ANGSTROMS EL> TESR EL> 3 EL> KPOINTS MONKHORST-PACK EL> 5 5 1 EL> &END EL> &ATOMS EL> *Pt_TM_BLYPspd5.psp GAUSS-HERMIT=35 NLCC EL> LMAX=D LOC=S EL> 12 EL> ......... EL> ......... EL> *O_TM_BLYP4.psp GAUSS-HERMIT=35 EL> LMAX=D LOC=S EL> 1 EL> ......... EL> ......... EL> &END EL> &BASIS EL> PSEUDO AO 2 OCUPPATION EL> 0 2 EL> 1 9 EL> SKIP EL> &END EL> EL> EL> _______________________________________________ EL> CPMD-list mailing list EL> CPMD-list at cpmd.org EL> http://cpmd.org/mailman/listinfo/cpmd-list EL> EL> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From ejl7240 at chemail.tamu.edu Mon Dec 27 18:01:01 2004 From: ejl7240 at chemail.tamu.edu (Eduardo J. Lamas) Date: Mon, 27 Dec 2004 11:01:01 -0600 Subject: [CPMD-list] Error when trying FIXRHO UPWFN for wfn optimization In-Reply-To: Message-ID: <000001c4ec35$a54a5370$0ee35ba5@ch0316> Hi Dr. Kohlmeyer thanks for replying. The executables are supposed to be all 64 bits. This is again the section where CPMD stops, in this case I reduced the cut off to 50 Ry and the kpoints to 3 3 1. *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 73124/ 317456 kBYTES *** DEGREES OF FREEDOM FOR SYSTEM: 36 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 63.57 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 253828/ 317456 kBYTES *** p4_23699: p4_error: interrupt SIGSEGV: 11 EWALD| SUM IN REAL SPACE OVER 7* 7* 7 CELLS DDRHO 1.000000E+00 TOL 5.000000E-05 p1_3765: p4_error: interrupt SIGSEGV: 11 p0_3763: p4_error: handle_connection_interrupt: read listener: -1 p6_23701: p4_error: net_recv read: probable EOF on socket: 1 p6_23701: p4_error: net_recv read: probable EOF on socket: 1 p3_3767: p4_error: interrupt SIGSEGV: 11 This is a successful run without the FIXRHO UPWFN keyword it seems that is allocating much more memory without any problem (in both cases the jobs are running alone in the allocated nodes, and the number of nodes and system size are the same in both cases) **************************************************************** *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 549560/1792032 kBYTES *** DEGREES OF FREEDOM FOR SYSTEM: 36 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 1513.55 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 1653952/1792032 kBYTES *** EWALD| SUM IN REAL SPACE OVER 7* 7* 7 CELLS Thanks, Eduardo -----Original Message----- From: Axel Kohlmeyer [mailto:axel.kohlmeyer at theochem.ruhr-uni-bochum.de] Sent: Wednesday, December 22, 2004 11:12 AM To: cpmd-list at cpmd.org; Eduardo J. Lamas Subject: Re: [CPMD-list] Error when trying FIXRHO UPWFN for wfn optimization On Wed, 22 Dec 2004, Eduardo J. Lamas wrote: dear eduardo, EL> Dear List members I am trying to use FIXRHO UPWFN EL> for wave function optimization. I think that there is a typo in the manual EL> where it says : EL> FIXRHO UPDWF It should say: FIXRHO UPWFN yep. found that one some time ago. it is already fixed in the soon to be released version 3.9.2. thanks for the tip anyways. EL> When trying to use this method I get the following error : EL> EL> *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 549460/1837104 EL> kBYTES *** EL> EL> DEGREES OF FREEDOM FOR SYSTEM: 36 EL> EL> CPU TIME FOR WAVEFUNCTION INITIALIZATION: 1743.29 SECONDS EL> *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 1653852/1837104 kBYTES *** EL> EWALD| SUM IN REAL SPACE OVER 7* 7* 7 CELLS EL> DDRHO 1.000000E+00 TOL 5.000000E-05 EL> p0_26498: p4_error: interrupt SIGSEGV: 11 EL> p3_26502: p4_error: interrupt SIGSEGV: 11 EL> p5_29019: p4_error: net_recv read: probable EOF on socket: 1 EL> p0_26498: (2234.738281) net_send: could not write to fd=4, errno = EL> 32 hmmm, is this a 32-bit or a 64-bit binary? it looks as if you are running out of memory (in the MPI library), which would be plausible in case of a 32-bit binary. does it work after reducing the plane wave cutoff (or using more nodes)? EL> This error is not present if I use PCG MINIMIZE (I tried different EL> timesteps) EL> but PCG MINIMIZE fails to converge. for the few times, that i have used the free energy functional code (successfully), it was always with lanczos diagonalization. best regards, axel. EL> Does anybody has any suggestion about how to solve this problem ? EL> EL> Thanks in advance, EL> EL> Eduardo EL> EL> &INFO EL> Wavefunction optimization bulk platinum EL> &END EL> &CPMD EL> rESTART WAVEFUNCTIONS DENSITY OCCUPATION KPOINTS COORDINATES LATEST EL> oPTIMIZE GEOMETRY EL> OPTIMIZE WAVEFUNCTIONS EL> FIXRHO UPWFN EL> LSD EL> FREE ENERGY FUNCTIONAL EL> ELECTRON TEMPERATURE EL> 1000. EL> STORE EL> 5 EL> STRUCTURE BONDS EL> PRINT LSCAL COORDINATES ON EL> rEAL SPACE WFN KEEP 1000 EL> ELECTROSTATIC POTENTIAL EL> RHOOUT EL> &END EL> &DFT EL> FUNCTIONAL BLYP EL> &END EL> &SYSTEM EL> POINT GROUP EL> AUTO EL> SYMMETRY EL> 14 EL> CELL DEGREE EL> 5.54846 1 2.2 90 90 120 EL> CUTOFF EL> 120.000 EL> ANGSTROMS EL> TESR EL> 3 EL> KPOINTS MONKHORST-PACK EL> 5 5 1 EL> &END EL> &ATOMS EL> *Pt_TM_BLYPspd5.psp GAUSS-HERMIT=35 NLCC EL> LMAX=D LOC=S EL> 12 EL> ......... EL> ......... EL> *O_TM_BLYP4.psp GAUSS-HERMIT=35 EL> LMAX=D LOC=S EL> 1 EL> ......... EL> ......... EL> &END EL> &BASIS EL> PSEUDO AO 2 OCUPPATION EL> 0 2 EL> 1 9 EL> SKIP EL> &END EL> EL> EL> _______________________________________________ EL> CPMD-list mailing list EL> CPMD-list at cpmd.org http://cpmd.org/mailman/listinfo/cpmd-list EL> EL> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Dec 27 20:36:57 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 27 Dec 2004 20:36:57 +0100 (CET) Subject: [CPMD-list] Error when trying FIXRHO UPWFN for wfn optimization In-Reply-To: <000001c4ec35$a54a5370$0ee35ba5@ch0316> Message-ID: On Mon, 27 Dec 2004, Eduardo J. Lamas wrote: hi eduardo, thanks for the additional info. i looked a little closer and tried to come up with a minimal input to test this feature (see attached file test.inp). when running this minimal test (which works nicely and fast on a single processor machine), it becomes clear, that there is an error during the test of the scratch array size test. see the (somewhat) cryptic error message at the end of the attached file 'old.out'. since the attempted size of the scratch is ridiculously large, it must be an error due to a not properly initialized variables. so my hunch about memory requirement violations was partially correct. ;-) after some additional debugging, i could find, that this seems to be related to the variable LDIAG, which is newly defined in some subroutines but also part of the linres.inc include file. the attached patch will fix this (and some more not properly initialized variables). note, that this patch is relative to the latest v3.9 cvs version, so it may not cleanly apply to your sources. unfortunately, this only leads to another error only a little bit later in the execution (see attached file new.out). which is not so obvious (at least for me) to fix. i tried a few older executables, and they either did not recognize FIXRHO or gave one of the two errors. so i can only conclude, that FIXRHO UPWFN did not work in any of the released CPMD versions. :-( since there is only one test in the CPMD testsuite for the free energy functional code and this does not use FIXRHO, it is difficult to tell, whether this keyword worked at all. i would really appreciate it, if somebody has an example for that (or more free energy functional examples in general). sorry for not being able to provide a better solution. best regards, axel. EL> Hi Dr. Kohlmeyer thanks for replying. EL> EL> The executables are supposed to be all 64 bits. EL> EL> This is again the section where CPMD stops, in this case I reduced the cut EL> off to 50 Ry and the kpoints EL> to 3 3 1. EL> EL> *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 73124/ 317456 kBYTES *** EL> EL> DEGREES OF FREEDOM FOR SYSTEM: 36 EL> EL> CPU TIME FOR WAVEFUNCTION INITIALIZATION: 63.57 SECONDS EL> *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 253828/ 317456 kBYTES *** EL> p4_23699: p4_error: interrupt SIGSEGV: 11 EL> EWALD| SUM IN REAL SPACE OVER 7* 7* 7 CELLS EL> DDRHO 1.000000E+00 TOL 5.000000E-05 EL> p1_3765: p4_error: interrupt SIGSEGV: 11 EL> p0_3763: p4_error: handle_connection_interrupt: read listener: -1 EL> p6_23701: p4_error: net_recv read: probable EOF on socket: 1 EL> p6_23701: p4_error: net_recv read: probable EOF on socket: 1 EL> p3_3767: p4_error: interrupt SIGSEGV: 11 EL> EL> EL> This is a successful run without the FIXRHO UPWFN keyword it seems that is EL> allocating much more EL> memory without any problem (in both cases the jobs are running alone in the EL> allocated nodes, and EL> the number of nodes and system size are the same in both cases) EL> EL> EL> **************************************************************** EL> EL> *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 549560/1792032 kBYTES *** EL> EL> DEGREES OF FREEDOM FOR SYSTEM: 36 EL> EL> CPU TIME FOR WAVEFUNCTION INITIALIZATION: 1513.55 SECONDS EL> *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 1653952/1792032 kBYTES *** EL> EWALD| SUM IN REAL SPACE OVER 7* 7* 7 CELLS EL> EL> Thanks, EL> EL> EL> Eduardo EL> EL> [...] -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. -------------- next part -------------- A non-text attachment was scrubbed... Name: ldiag-alias.diff.gz Type: application/x-gzip Size: 1295 bytes Desc: Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041227/62c6a069/attachment.gz -------------- next part -------------- &INFO Bulk Silicon. Gamma point calculation with 2 atoms (primitive cell). &END &CPMD OPTIMIZE WAVEFUNCTION FREE ENERGY FUNCTIONAL INITIALIZE WAVEFUNCTION RANDOM FIXRHO UPWFN FIXRHO VECT 4 FIXRHO LOOP 4 4 ODIIS 5 ELECTRON TEMPERATURE 1000. CONVERGENCE ORBITALS 1.0e-7 MAXSTEP 1000 &END &DFT FUNCTIONAL LDA &END &SYSTEM SYMMETRY FCC SCALE CELL 10.263102 1.0 1.0 0 0 0 CUTOFF 30.0 KPOINTS MONKHORST-PACK 1 1 1 STATES 12 &END &ATOMS *SI_MT_LDA KLEINMAN-BYLANDER LMAX=P 2 0.00 0.00 0.00 0.25 0.25 0.25 &END &BASIS PSEUDO AO 2 0 1 &END -------------- next part -------------- PROGRAM CPMD STARTED AT: Mon Dec 27 20:08:22 2004 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.2 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list at cpmd.org E-mail: cpmd at cpmd.org *** Dec 8 2004 -- 19:12:30 *** THE INPUT FILE IS: test.inp THIS JOB RUNS ON: yello.theochem.ruhr-uni-bochum.de THE CURRENT DIRECTORY IS: /rubberbandman/akohlmey/testing/el THE TEMPORARY DIRECTORY IS: /rubberbandman/akohlmey/testing/el THE PROCESS ID IS: 11448 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Bulk Silicon. * * Gamma point calculation with 2 atoms (primitive cell). * ****************************************************************************** SINGLE POINT DENSITY OPTIMIZATION FREE ENERGY FUNCTIONAL A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994) PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 1000 STEPS MAXIMUM NUMBER OF ITERATIONS FOR SC: 1000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE ELECTRONIC DENSITY IN RESTART FILE NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 4 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 WFN OPT. WITH DIIS AT FIXED RHO MAX # of DIIS Cycles = 4 Density Updated after every DIIS loop ANDERSON MIXING PARAMETER: 2.0000E-01 BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01 BROYDEN CUTOFF [ECUTBROY] EQUAL TO THE DENSITY CUTOFF BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS BROYDEN MIXING W02 1.0000E-02 ALEXANDER MIXING: 0.9000 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1516/ 43064 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Si 0.000000 0.000000 0.000000 3 2 Si -2.565775 2.565775 2.565775 3 **************************************************************** ******************* SPECIAL K-POINTS GENERATION **************** DIMENSIONS ARE: NUMBER OF ATOMS 2 K POINTS MONKHORST-PACK MESH 1 1 1 MAXIMAL NUMBER OF K POINTS 1 CONSTANT VECTOR SHIFT (MACDONALD) 0.000 0.000 0.000 NON SYMMETRIC SPECIAL K POINTS --> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION) NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 1 NKP KX KY KZ WEIGHT 1 0.000000 0.000000 0.000000 1.000000 **************************************************************** NUMBER OF STATES: 12 NUMBER OF ELECTRONS: 8.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 1000.00000 OCCUPATION 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ============================================================ | Pseudopotential Report Fri Dec 1 09:27:49 1995 | ------------------------------------------------------------ | Atomic Symbol : SI | | Atomic Number : 14 | | Number of core states : 3 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Ceperley-Alder | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 6.0000 | | 3 S 2.0000 | | 3 P 2.0000 | | Full Potential Total Energy -288.192200 | | Trouiller-Martins normconserving PP | | n l rc energy | | 3 S 1.9000 -.39831 | | 3 P 2.1000 -.15353 | | 3 D 2.1000 -.15353 | | Number of Mesh Points : 664 | | Pseudoatom Total Energy -3.745869 | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Si 28.0860 1.2000 NO KLEINMAN S NONLOCAL * * P LOCAL * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 2688/ 43236 kBYTES *** *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 2748/ 43292 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: FACE CENTERED CUBIC LATTICE CONSTANT(a.u.): 10.26310 CELL DIMENSION: 10.2631 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 270.25637 LATTICE VECTOR A1(BOHR): -5.1316 0.0000 5.1316 LATTICE VECTOR A2(BOHR): 0.0000 5.1316 5.1316 LATTICE VECTOR A3(BOHR): -5.1316 5.1316 0.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0974 -0.0974 0.0974 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0974 0.0974 0.0974 RECIP. LAT. VEC. B3(2Pi/BOHR): -0.0974 0.0974 -0.0974 REAL SPACE MESH: 30 30 30 WAVEFUNCTION CUTOFF(RYDBERG): 30.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000 NUMBER OF PLANE WAVES PER WAVEFUNCTION 1243 NUMBER OF PLANE WAVES AT GAMMA POINT 749 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 2993 NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 2993 KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 1 NKP KX KY KZ WEIGHT NGW 1 0.00000 0.00000 0.00000 1.00000 749 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 3280/ 44648 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 3680/ 43688 kBYTES *** GENERATE ATOMIC BASIS SET Si PSEUDO ATOMIC ORBITALS L VALUE=S OCCUPATION= 2.00 L VALUE=P OCCUPATION= 2.00 INITIALIZATION TIME: 0.93 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 3948/ 46664 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 4144/ 49328 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Si 0.000000 0.000000 0.000000 2 Si -2.565775 2.565775 2.565775 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 3 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 0.04 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 6176/ 49444 kBYTES *** LSCR= 154961 NSTATE+IL_DDIA+MAX(IL_AUXC...)=808978746 PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL -------------- next part -------------- PROGRAM CPMD STARTED AT: Mon Dec 27 20:08:29 2004 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.2 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list at cpmd.org E-mail: cpmd at cpmd.org *** Dec 27 2004 -- 20:06:23 *** THE INPUT FILE IS: test.inp THIS JOB RUNS ON: yello.theochem.ruhr-uni-bochum.de THE CURRENT DIRECTORY IS: /rubberbandman/akohlmey/testing/el THE TEMPORARY DIRECTORY IS: /rubberbandman/akohlmey/testing/el THE PROCESS ID IS: 11449 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Bulk Silicon. * * Gamma point calculation with 2 atoms (primitive cell). * ****************************************************************************** SINGLE POINT DENSITY OPTIMIZATION FREE ENERGY FUNCTIONAL A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994) PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 1000 STEPS MAXIMUM NUMBER OF ITERATIONS FOR SC: 1000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE ELECTRONIC DENSITY IN RESTART FILE NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 4 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 WFN OPT. WITH DIIS AT FIXED RHO MAX # of DIIS Cycles = 4 Density Updated after every DIIS loop ANDERSON MIXING PARAMETER: 2.0000E-01 BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01 BROYDEN CUTOFF [ECUTBROY] EQUAL TO THE DENSITY CUTOFF BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS BROYDEN MIXING W02 1.0000E-02 ALEXANDER MIXING: 0.9000 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1528/ 43064 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Si 0.000000 0.000000 0.000000 3 2 Si -2.565775 2.565775 2.565775 3 **************************************************************** ******************* SPECIAL K-POINTS GENERATION **************** DIMENSIONS ARE: NUMBER OF ATOMS 2 K POINTS MONKHORST-PACK MESH 1 1 1 MAXIMAL NUMBER OF K POINTS 1 CONSTANT VECTOR SHIFT (MACDONALD) 0.000 0.000 0.000 NON SYMMETRIC SPECIAL K POINTS --> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION) NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 1 NKP KX KY KZ WEIGHT 1 0.000000 0.000000 0.000000 1.000000 **************************************************************** NUMBER OF STATES: 12 NUMBER OF ELECTRONS: 8.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 1000.00000 OCCUPATION 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ============================================================ | Pseudopotential Report Fri Dec 1 09:27:49 1995 | ------------------------------------------------------------ | Atomic Symbol : SI | | Atomic Number : 14 | | Number of core states : 3 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Ceperley-Alder | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 6.0000 | | 3 S 2.0000 | | 3 P 2.0000 | | Full Potential Total Energy -288.192200 | | Trouiller-Martins normconserving PP | | n l rc energy | | 3 S 1.9000 -.39831 | | 3 P 2.1000 -.15353 | | 3 D 2.1000 -.15353 | | Number of Mesh Points : 664 | | Pseudoatom Total Energy -3.745869 | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Si 28.0860 1.2000 NO KLEINMAN S NONLOCAL * * P LOCAL * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 2696/ 43240 kBYTES *** *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 2752/ 43288 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: FACE CENTERED CUBIC LATTICE CONSTANT(a.u.): 10.26310 CELL DIMENSION: 10.2631 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 270.25637 LATTICE VECTOR A1(BOHR): -5.1316 0.0000 5.1316 LATTICE VECTOR A2(BOHR): 0.0000 5.1316 5.1316 LATTICE VECTOR A3(BOHR): -5.1316 5.1316 0.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0974 -0.0974 0.0974 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0974 0.0974 0.0974 RECIP. LAT. VEC. B3(2Pi/BOHR): -0.0974 0.0974 -0.0974 REAL SPACE MESH: 30 30 30 WAVEFUNCTION CUTOFF(RYDBERG): 30.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000 NUMBER OF PLANE WAVES PER WAVEFUNCTION 1243 NUMBER OF PLANE WAVES AT GAMMA POINT 749 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 2993 NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 2993 KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 1 NKP KX KY KZ WEIGHT NGW 1 0.00000 0.00000 0.00000 1.00000 749 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 3284/ 44656 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 3568/ 43568 kBYTES *** GENERATE ATOMIC BASIS SET Si PSEUDO ATOMIC ORBITALS L VALUE=S OCCUPATION= 2.00 L VALUE=P OCCUPATION= 2.00 INITIALIZATION TIME: 0.92 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 3912/ 46664 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 4116/ 49328 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Si 0.000000 0.000000 0.000000 2 Si -2.565775 2.565775 2.565775 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 3 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 0.03 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 6152/ 49444 kBYTES *** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS DDRHO 1.000000E+00 TOL 5.000000E-05 UNIVC| THE LEADING MINOR OF ORDER 1 IS NOT POSITIVE DEFINITE, UNIVC| AND THE FACTORIZATION COULD NOT BE COMPLETED. STOPGM! STACK OF MAIN CALLS: STOPGM! CALL K_FORCES STOPGM! CALL RGS_C PROGRAM STOPS IN SUBROUTINE UINVC| ILLEGAL RESULTS DPOTRF From sanjeev.narooka at rediffmail.com Wed Dec 29 10:55:21 2004 From: sanjeev.narooka at rediffmail.com (sanjeev narooka) Date: 29 Dec 2004 09:55:21 -0000 Subject: [CPMD-list] water cpmd-input Message-ID: <20041229095521.14394.qmail@webmail18.rediffmail.com> Dear all user, can i have an cpmd-input file of 32 water molecules if somebody have the same please send me which was prepared in conjection with "moldy" and was used in cpmd run and shows the velocity and coordinates discussed in axel kohlmeyer web page (water tutorial) and please let me know what is the meaning of the term "at 1fs distance" used by axel in his sentence.how can i set this "Archive the coordinates and velocities of the last 50 ps of the trajectory at 1 fs distance for later analysis and/or visualization." thanks sanjeev -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041229/37a03544/attachment.html From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Dec 29 12:27:15 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 29 Dec 2004 12:27:15 +0100 (CET) Subject: [CPMD-list] water cpmd-input In-Reply-To: <20041229095521.14394.qmail@webmail18.rediffmail.com> Message-ID: dear sanjeev, do you want to have an input for a plain 32 bulk water system or the 32 water plus one hydronium system as described in the webpage? as for the classical equilibration '1fs apart' remark, it means, that you do not dump _all_ configurations, but only those after 1fs of simulation time. how often this is depends on the length of the timestep. the idea is, that the frequency is similar to the one of the CPMD runs, so that you could visualize the trajectories alongside. upon closer inspection i noticed, however, that the value did not get updated during the last revision of the page and it should in fact read '2fs' to match the later CPMD trajectories. regards, axel kohlmeyer. On 29 Dec 2004, sanjeev narooka wrote: Dear all user, can i have an cpmd-input file of 32 water molecules if somebody have the same please send me which was prepared in conjection with "moldy" and was used in cpmd run and shows the velocity and coordinates discussed in axel kohlmeyer web page (water tutorial) and please let me know what is the meaning of the term "at 1fs distance" used by axel in his sentence.how can i set this "Archive the coordinates and velocities of the last 50 ps of the trajectory at 1 fs distance for later analysis and/or visualization." thanks sanjeev -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From reinout.declerck at UGent.be Wed Dec 29 13:45:36 2004 From: reinout.declerck at UGent.be (Reinout Declerck) Date: Wed, 29 Dec 2004 13:45:36 +0100 Subject: [CPMD-list] NMR: 2 possible bugs Message-ID: <003701c4eda4$58df86c0$aa00a8c0@UGent.be> Hi all, Upon studying the cpmd implementation of NMR, I noticed 2 rather odd things. 1) in nmr_p.F, line 97: > l_c1 = 2*ngw*nstate > if (Tcurrent) l_c1 = 6 * 2*ngw*nstate > if (TNMR_FULL) l_c1 = 6 * 2*ngw*nstate > if (Tcurrent .AND. TNMR_FULL) l_c1 = 9 * l_c1 the complex array c1 contains the corrections to the unperturbed KS-orbitals, and its dimensions in terms of real words are defined here with l_c1. Possible dimensions go from ngw x nstate with no extra's to a whopping 54 x ngw x nstate if a full calculation and a current calculation is desired. From my interpretation of the rest of the code, only 9 x 2 x ngw x nstate is needed with Tcurrent and TNMR_FULL switched on. 2) in nmr_full_p.F, line 189: > if (TCURRENT) > & call DAXPY(2*ngw, 1.d0, c1(1,i_state,i_c1),1, > & c1(1,i_state,i_c1+3),1) Here, i_c1 = iB + 3. As the filename reveals, these lines are called when TNMR_FULL and Tcurrent are switched on. The dimensions of c1 are then 9 x ngw x nstate, and the corrections to the non-full calculation (of the corrections to the unperturbed KS-orbitals of the H^(p) perturbing Hamiltonian, that is) are stored in column 4-5-6, and then added up to the non-full calculation stored in column 7-8-9. When the subroutine calc_current is then called, the current is calculated from the first six columns, thus using the corrections to the corrections due to H^(p) only. I wish to emphasize though that I could be wrong on this, so I look forward reading your comments! Season's greetings to all of you, Reinout Declerck -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041229/38154158/attachment.html