From hutter at pci.unizh.ch Mon Jul 1 22:18:18 2002 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Mon, 1 Jul 2002 22:18:18 +0200 (MEST) Subject: [CPMD-list] Energies of molecular dynamics. In-Reply-To: Message-ID: Hi some explainations to the energy terms EKINC: ficticious kinetic energy of the electrons in a.u. this quantity should oscillate but not increase during a simulation TEMPP: Temperature of the ions -> kinetic energy of ions (EKIONS) EKS : Kohn-Sham energy ECLASSIC : EKS + EKIONS EHAM : ECLASSIC + EKINC : Hamiltonian energy, this is the conserved quantity, depending on the time step and the electron mass, this might oscillate but should not drift DIS : mean square displacement of the ions wrt the initial positions gives some information on the diffusion regrads Juerg > Dear list, > > In a molecular dynamics simulation, CPMD prints out a list of > energies for each integration step. The heading for this list is: > > NFI EKINC TEMPP EKS ECLASSIC EHAM DIS > > Except for EKS, that seems to be the Kohn-Sham energy, the meaning of the > rest of energies is unknown to me. Does anyone know the meaning of EKINC, > ECLASSIC, EHAM and DIS? > > Likewise, which of this is the total energy that has to be conserved along > the molecular dynamics simulation? Which is the criterion usually required > to decide whether total energy has been conserved? > > Thanks in advance, > > Diego. > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > From eyvaz_isaev at yahoo.com Tue Jul 2 11:14:09 2002 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 2 Jul 2002 02:14:09 -0700 (PDT) Subject: [CPMD-list] (no subject) Message-ID: <20020702091409.16048.qmail@web40014.mail.yahoo.com> Dear all, I wonder if somebody can help me set up antiferromagnetic alignment in CPMD input file. In the UserGuide I could not find anything concerning magnetic moments except the LSD key. Regards, Eyvaz Isaev Theoretical Physics Department Moscow Steel ana Alloys Institute __________________________________________________ Do You Yahoo!? Sign up for SBC Yahoo! Dial - First Month Free http://sbc.yahoo.com From tfysg at fy.chalmers.se Tue Jul 2 11:45:03 2002 From: tfysg at fy.chalmers.se (Shiwu Gao) Date: Tue, 02 Jul 2002 11:45:03 +0200 Subject: [CPMD-list] Vanderbilt pseudopotential Message-ID: <3D21761F.5AF6FE36@fy.chalmers.se> Hi, I just downloaded home the new version (v3.5.2) of CPMD, which provides interfaces to the Vanderbilt pseupotential. I could not find however any pseudopotentials in the package, nor the programs/instructions regarding how to obtain those pseudopotentials. Can anybody tell me where I can find these information? Best regards, Shiwu Gao from Chalmers, Sweden From hutter at pci.unizh.ch Tue Jul 2 16:20:32 2002 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Tue, 2 Jul 2002 16:20:32 +0200 (MEST) Subject: [CPMD-list] Vanderbilt pseudopotential In-Reply-To: <3D21761F.5AF6FE36@fy.chalmers.se> Message-ID: Hi the pseudopotential program can be downloaded from David Vanderbilts home page (http://www.physics.rutgers.edu/~dhv/). Pseudopotentials generated by this program are in binary form. Therefore it makes no sense to make them available at this site. A typical PP line in the CPMD input, that reads the binary files generated by this atomic code looks like *ppname NEWF BINARY regards Juerg ---------------------------------------------------------- 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 Tue, 2 Jul 2002, Shiwu Gao wrote: > Hi, > > I just downloaded home the new version (v3.5.2) of CPMD, which > provides interfaces to the Vanderbilt pseupotential. I could > not find however any pseudopotentials in the package, nor the > programs/instructions regarding how to obtain those pseudopotentials. > Can anybody tell me where I can find these information? > > Best regards, > > Shiwu Gao from > Chalmers, Sweden > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > From fparnold at mercury.chem.northwestern.edu Tue Jul 2 22:08:33 2002 From: fparnold at mercury.chem.northwestern.edu (Fred P. Arnold) Date: Tue, 2 Jul 2002 15:08:33 -0500 (CDT) Subject: [CPMD-list] CPMD 3.5.2. on Itanium/Linux Message-ID: Hello, I tried building CPMD 3.5.2 on Linux/Itanium (RH 7.2, Intel EFC 6.0, GCC 3.1), and ran into a problem when running it. Whereas the simple silicon case from the manual converges readily on IA-32 or Suns, it reports ODIIS| Insufficient progress; reset! every few steps, and never seems to converge. Any thoughts on this behaviour? Frederick P. Arnold, Jr. NUIT, Northwestern U. f-arnold at northwestern.edu From hutter at pci.unizh.ch Tue Jul 2 23:18:04 2002 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Tue, 2 Jul 2002 23:18:04 +0200 (MEST) Subject: [CPMD-list] CPMD 3.5.2. on Itanium/Linux In-Reply-To: Message-ID: Hi there is a known problem with the Intel compiler and the routine ksmat. Recompile ksmat.f without optimization (-O0). Juerg ---------------------------------------------------------- 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 Tue, 2 Jul 2002, Fred P. Arnold wrote: > Hello, > > I tried building CPMD 3.5.2 on Linux/Itanium (RH 7.2, Intel EFC 6.0, GCC > 3.1), and ran into a problem when running it. Whereas the simple silicon > case from the manual converges readily on IA-32 or Suns, it reports > > ODIIS| Insufficient progress; reset! > > every few steps, and never seems to converge. > > Any thoughts on this behaviour? > > Frederick P. Arnold, Jr. > NUIT, Northwestern U. > f-arnold at northwestern.edu > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > From ypnju at yahoo.com.cn Wed Jul 3 05:21:49 2002 From: ypnju at yahoo.com.cn (=?gb2312?q?yong=20pei?=) Date: Wed, 3 Jul 2002 11:21:49 +0800 (CST) Subject: [CPMD-list] Re: Welcome to the "CPMD-list" mailing list (Digest mode) In-Reply-To: <200207021528.RAA16362@cpmd.org> Message-ID: <20020703032149.8549.qmail@web15003.mail.bjs.yahoo.com> Dear sir, I tried building CPMD 3.5.2 on PC-PGI-MGI (dell 2-CPU mechine), and ran into a problem when running makefile. The error information is ?? PGFIN-S-0050-Adjustable or assumed size array , cs , is not a dummy argument(./zmateq.f) 0 inform, 0warnings, 1 serves, o0fatal for zmateq make:***[zmateq.o] Error 1 ?? How can I resolve this problem ? Shingling yuan P.R.China _________________________________________________________ Do You Yahoo!? ???????????????? ???????????????????? http://sweepstakes.yahoo.com/bank_surveywave2/ From hutter at pci.unizh.ch Wed Jul 3 10:59:32 2002 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Wed, 3 Jul 2002 10:59:32 +0200 (MEST) Subject: [CPMD-list] Re: Welcome to the "CPMD-list" mailing list (Digest mode) In-Reply-To: <20020703032149.8549.qmail@web15003.mail.bjs.yahoo.com> Message-ID: Hi just delete the definition of CS in the file zmateq.F Juerg ---------------------------------------------------------- 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, 3 Jul 2002, [gb2312] yong pei wrote: > > Dear sir, > > I tried building CPMD 3.5.2 on PC-PGI-MGI (dell > 2-CPU mechine), and ran into a problem when running > makefile. The error information is > > ?? PGFIN-S-0050-Adjustable or assumed size array , cs > , is not a dummy argument(./zmateq.f) > 0 inform, 0warnings, 1 serves, o0fatal for zmateq > make:***[zmateq.o] Error 1 ?? > > How can I resolve this problem ? > > Shingling yuan > P.R.China > > _________________________________________________________ > Do You Yahoo!? > ???????????????? ???????????????????? > http://sweepstakes.yahoo.com/bank_surveywave2/ > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > From ypnju at yahoo.com.cn Wed Jul 3 12:04:48 2002 From: ypnju at yahoo.com.cn (=?gb2312?q?yong=20pei?=) Date: Wed, 3 Jul 2002 18:04:48 +0800 (CST) Subject: [CPMD-list] A problem about setup PCMD In-Reply-To: Message-ID: <20020703100448.57763.qmail@web15003.mail.bjs.yahoo.com> Dear sir, I tried building CPMD 3.5.2 on PC-PGI-MGI (dell 2-CPU mahine), and ran into a problem when running makefile. The first error information is ?? PGFIN-S-0050-Adjustable or assumed size array , cs , is not a dummy argument(./zmateq.f) 0 inform, 0warnings, 1 serves, 0 fatal error for zmateq make:***[zmateq.o] Error 1 ?? Then ,I deleted the the definition of CS in the file zmateq.F .But when I run "make" again , the other problem appeared. ?? PGFIN-S-0050-Adjustable or assumed size array , h1psi0 , is not a dummy argument( ./interfaction_p.f : 178) 0 inform, 0warnings, 1 serves, 0 fatal error for interaction_p make:***[interaction_p.o] Error 1 ?? I try to delete "h1psi0" in the interaction_p.f . But the make result appear more errors .Why ? And how can I deal with this then? Shingling yuan P.R.China --- Juerg Hutter ????????> Hi > > just delete the definition of CS in the file > zmateq.F > > Juerg > > ---------------------------------------------------------- > 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, 3 Jul 2002, [gb2312] yong pei wrote: > > > > > Dear sir, > > > > I tried building CPMD 3.5.2 on PC-PGI-MGI (dell > > 2-CPU mechine), and ran into a problem when > running > > makefile. The error information is > > > > ?? PGFIN-S-0050-Adjustable or assumed size array > , cs > > , is not a dummy argument(./zmateq.f) > > 0 inform, 0warnings, 1 serves, o0fatal for > zmateq > > make:***[zmateq.o] Error 1 ?? > > > > How can I resolve this problem ? > > > > Shingling > yuan > > P.R.China > > > > > _________________________________________________________ > > Do You Yahoo!? > > ???????????????? ???????????????????? > > http://sweepstakes.yahoo.com/bank_surveywave2/ > > _______________________________________________ > > CPMD-list mailing list > > CPMD-list at cpmd.org > > http://www.cpmd.org/mailman/listinfo/cpmd-list > > > _________________________________________________________ Do You Yahoo!? ???????????????? ???????????????????? http://sweepstakes.yahoo.com/bank_surveywave2/ From szefczyk at pkmk486.ch.pwr.wroc.pl Wed Jul 3 12:32:12 2002 From: szefczyk at pkmk486.ch.pwr.wroc.pl (Borys Szefczyk) Date: Wed, 3 Jul 2002 12:32:12 +0200 Subject: [CPMD-list] k-points Message-ID: <20020703103212.GA323@pkmk486.ch.pwr.wroc.pl> Hello, I'm doing calculation on system containing transition metal atoms. The convergence of the wavefunction is very slow, therefore I'm looking for any tricks that can improove it. Does the use of k-points improove the convergence? Is it necessary to use the Lanczos diagonalisation scheme, when one uses the k-points? If I don't use the Lanczos diagonalisation and set the k-points, program fails with message 'segmentation fault' or 'bus error' (depending on the machine). I will be grateful for any help. Borys Szefczyk -- Molecular Modeling Laboratory, Institute of Physical & Theoretical Chemistry Wroclaw University of Technology szefczyk at mml.ch.pwr.wroc.pl http://www.mml.ch.pwr.wroc.pl From sebastia at mpip-mainz.mpg.de Wed Jul 3 13:32:12 2002 From: sebastia at mpip-mainz.mpg.de (Daniel Sebastiani) Date: Wed, 3 Jul 2002 13:32:12 +0200 (CEST) Subject: [CPMD-list] A problem about setup PCMD In-Reply-To: <20020703100448.57763.qmail@web15003.mail.bjs.yahoo.com> Message-ID: > ?? PGFIN-S-0050-Adjustable or assumed size array > , h1psi0 , is not a dummy argument( > ./interfaction_p.f : 178) > 0 inform, 0warnings, 1 serves, 0 fatal error for > interaction_p > make:***[interaction_p.o] Error 1 ?? if you change in the file interaction_p.F the line complex*16 c0(ngw,nstate),h1psi0(ngw,nstate), into complex*16 c0(ngw,nstate),h1psi0, it should work better. But why don't you use the pgf77 (instead of the pgf90) compiler? That one does not produce any of the above error messages. You simply have to change mpif90 into mpif77 in the Makefile, or pgf90 into pgf77 in your mpif90 script (from the MPICH package). ciao Daniel -------------------------------------------------------------- Daniel Sebastiani Max-Planck-Institut Dept. Prof. Spiess f?r Polymerforschung Phone +49 6131 379 126 Ackermannweg 10 Fax +49 6131 379 100 D-55128 Mainz, Germany sebastia at mpip-mainz.mpg.de -------------------------------------------------------------- From iivanov at cmm.chem.upenn.edu Thu Jul 4 01:24:52 2002 From: iivanov at cmm.chem.upenn.edu (Ivaylo Ivanov) Date: 03 Jul 2002 19:24:52 -0400 Subject: [CPMD-list] running cpmd on more than 512 procs Message-ID: <1025738692.11678.263.camel@quicksilver> Hello all, I have a question regarding a restriction on the number of processors to be used in CPMD(in system.h there is a MAXCPU parameter set to 512).I would like to know if anyone has attempted to use CP with more than 512 and if yes how to do it exactly.Apparently, just changing the parameter doesn't help.Thanks very much in advance. Sincerely, Ivaylo Ivanov -- Ivaylo Ivanov Center for Molecular Modeling | University of Pennsylvania 231 S.34 Street, | Philadelphia,PA 19104-6323 tel: (215) 573 8697 | fax: (215) 573 6233 e-mail: iivanov at cmm.chem.upenn.edu From hutter at pci.unizh.ch Thu Jul 4 17:00:48 2002 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Thu, 4 Jul 2002 17:00:48 +0200 (MEST) Subject: [CPMD-list] running cpmd on more than 512 procs In-Reply-To: <1025738692.11678.263.camel@quicksilver> Message-ID: Hi I don't see any restriction after changing MAXCPU. Can you give us more information what didn't work? Input and output file would be a good start. Unfortunately we don't have a computer of this size for tests. Juerg ---------------------------------------------------------- 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 3 Jul 2002, Ivaylo Ivanov wrote: > Hello all, > I have a question regarding a restriction on the number of processors to > be used in CPMD(in system.h there is a MAXCPU parameter set to 512).I > would like to know if anyone has attempted to use CP with more than 512 > and if yes how to do it exactly.Apparently, just changing the parameter > doesn't help.Thanks very much in advance. > > Sincerely, Ivaylo Ivanov > > -- > Ivaylo Ivanov > Center for Molecular Modeling | University of Pennsylvania > 231 S.34 Street, | Philadelphia,PA 19104-6323 > tel: (215) 573 8697 | fax: (215) 573 6233 > e-mail: iivanov at cmm.chem.upenn.edu > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > From shke at softhome.net Fri Jul 5 07:08:53 2002 From: shke at softhome.net (shke) Date: Fri, 5 Jul 2002 14:08:53 +0900 Subject: [CPMD-list] segmentation fault Message-ID: <004d01c223e2$31fed300$9ef899ac@shkepc> Hi, Dear CPMD guys, This is my first time to use CPMD, I have compiled the code with pgi-f90 on an intel P4 machine runing redhat linux 7.2, there was no any error during the compilation, however, when i run the cpmd.x the error message "segmentation fault" always occured and then core dumping. Do you have any idea about this? Best regards, shke From ypnju at yahoo.com.cn Sat Jul 6 11:27:31 2002 From: ypnju at yahoo.com.cn (=?gb2312?q?yong=20pei?=) Date: Sat, 6 Jul 2002 17:27:31 +0800 (CST) Subject: [CPMD-list] The input files error? In-Reply-To: <200207051001.MAA18506@cpmd.org> Message-ID: <20020706092731.53661.qmail@web15005.mail.bjs.yahoo.com> Dear sir, I have compile CPMD in our SGI-ORIGIN successfully. But when I try to run a example with "cpmd.x input.in > file.out ".The result have some errors in it .The error information is as follows "GENERATE ATOMIC BASIS SET READ_BASIS : ERROR IN READING INPUT FILE PROGRAM STOPS IN SUBROUTINE READ_BASIS|" The input file I use is writen as " &CPMD OPTIMIZE WAVEFUNCTION &END &SYSTEM SYMMETRY 1 CELL 10.2612 1.0 1.0 0.0 0.0 0.0 CUTOFF 13. &END &ATOMS *SI_SGS KLEINMAN-BYLANDER LMAX=P 8 .00000 .00000 .00000 1 .00000 5.13000 5.13000 1 5.13000 .00000 5.13000 1 5.13000 5.13000 .00000 1 2.56500 2.56500 2.56500 1 2.56500 7.69500 7.69500 1 7.69500 2.56500 7.69500 1 7.69500 7.69500 2.56500 1 &END etc. " And I have copied the file SI_SGS from :\PPLIBNEW to the :\SOURCE . Are there any errors in my input files or other reasons ? Can you help me! Best regards, Shiling Yuan P.R.China _________________________________________________________ Do You Yahoo!? ???????????????? ???????????????????? http://sweepstakes.yahoo.com/bank_surveywave2/ From ypnju at yahoo.com.cn Sun Jul 7 06:17:16 2002 From: ypnju at yahoo.com.cn (=?gb2312?q?yong=20pei?=) Date: Sun, 7 Jul 2002 12:17:16 +0800 (CST) Subject: [CPMD-list] Bus error? In-Reply-To: <200207051001.MAA18506@cpmd.org> Message-ID: <20020707041716.74709.qmail@web15002.mail.bjs.yahoo.com> Hello, I have tried to debug cpmd.x on our SGI-ORIGIN machine again , but the debug was interminate as o3000 6% dbx cpmd.x dbx version 7.3 MR 55458_Apr30_MR Apr 30 1999 13:44:41 dbx Warning: Unknown processor type 0xe, assuming this is not an R8000 Core from signal SIGBUS: Bus error (dbx) where > 0 memory(0x1048c764, 0xfffffffa700, 0x104496bc, 0x10145540, 0x31, 0x0, 0x2f, 0x105ca7a8) ["/app/majing/py/cpmd-unlimit/SOURCE/memory.f":82, 0x1002e3a8] 1 setbasis(0xfffffffa878, 0x29, 0x10454ff0, 0x10454ff8, 0x7d42e780000, 0x1f48 , 0xfffffffa9d4, 0xfffffffa9c4) ["/app/majing/py/cpmd-unlimit/SOURCE/setbasis.f" :138, 0x100e9418] 2 cpmd(0x105c6910, 0x0, 0x2f, 0x1, 0x31, 0x0, 0x103e0070, 0x103e00b0) ["/app/ majing/py/cpmd-unlimit/SOURCE/cpmd.f":91, 0x1001762c] 3 cpmd_stuttgart(0x105c6910, 0x0, 0x2f, 0x3eb0, 0x31, 0x0, 0x2f, 0x105ca7a8) ["/app/majing/py/cpmd-unlimit/SOURCE/cpmd.f":3, 0x1001735c] 4 main(0x105c6910, 0x0, 0x2f, 0x3eb0, 0x31, 0x0, 0x2f, 0x105ca7a8) ["/comp88/ mtibuild/v7312m/workarea/v7.3.1.2m/libF77/main.c":97, 0x3ffe97faa0] 5 __start() ["/xlv55/kudzu-apr12/work/irix/lib/libc/libc_64_M4/csu/crt1text.s ":177, 0x100171e8] What is wrong with it? Best regards, Shiling Yuan _________________________________________________________ Do You Yahoo!? ???????????????? ???????????????????? http://sweepstakes.yahoo.com/bank_surveywave2/ From hbsu at sun2.bnl.gov Sun Jul 7 16:45:00 2002 From: hbsu at sun2.bnl.gov (Haibin Su) Date: Sun, 7 Jul 2002 10:45:00 -0400 (EDT) Subject: [CPMD-list] about test run In-Reply-To: <20020707041716.74709.qmail@web15002.mail.bjs.yahoo.com> Message-ID: Dear CPMD developers, The platform here is PC-PGI, and the compilor is chosen as pgf77. There is no reported errors during compiling. Then I tried one test run, the following message is found in the output file. Will you please tell me your opinion on this ? Thank you very much! Haibin from output INITIALIZATION TIME: 0.67 SECONDS *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 31408 kBYTES *** ZHRWF| RESTART FILE NOT FOUND: ./RESTART $ PROGRAM STOPS IN SUBROUTINE ZHRWF| FILE NOT FOUND input file &SYSTEM SYMMETRY 1 CELL 15.0 1.0 1.0 0.0 0.0 0.0 CUTOFF 70. &END &ATOMS *O_SG_BLYP LMAX=P 1 0. 0. 0. *H_SG_BLYP KLEINMAN-BYLANDER LMAX=S 2 1.1299 1.4564 0.0000 1.1299 -1.4564 0.0000 &END &DFT NEWCODE FUNCTIONAL BLYP &END &CPMD OPTIMIZE GEOMETRY RESTART WAVEFUNCTION COORDINATES &END From Ari.P.Seitsonen at iki.fi Sun Jul 7 17:17:34 2002 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Sun, 7 Jul 2002 17:17:34 +0200 Subject: [CPMD-list] about test run In-Reply-To: (message from Haibin Su on Sun, 7 Jul 2002 10:45:00 -0400 (EDT)) References: Message-ID: <200207071517.g67FHYs02962@magadino.cscs.ch> Dear Haibin, > The platform here is PC-PGI, and the compilor is chosen as > pgf77. There is no reported errors during compiling. > Then I tried one test run, the following message is found in the output > file. > > Will you please tell me your opinion on this ? > Thank you very much! > Haibin > > from output > INITIALIZATION TIME: 0.67 SECONDS > *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 31408 kBYTES *** > ZHRWF| RESTART FILE NOT FOUND: ./RESTART > $ > PROGRAM STOPS IN SUBROUTINE ZHRWF| FILE NOT FOUND ... > &CPMD > OPTIMIZE GEOMETRY > RESTART WAVEFUNCTION COORDINATES > &END Did you either rename the file 'RESTART.1' from the first run to 'RESTART'? Or if you don't want to rename it you can use RESTART LATEST WAVEFUNCTION COORDINATES 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: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From x5yang at sciborg.uwaterloo.ca Wed Jul 3 15:27:08 2002 From: x5yang at sciborg.uwaterloo.ca (xiang yang) Date: Wed, 3 Jul 2002 09:27:08 -0400 Subject: [CPMD-list] surface problem Message-ID: <003801c22295$54a3d610$392f6181@uwaterloo.ca> Hi, Can someone tell me whether CPMD is suitable for the simulation of transition metal surface problem? Thanks Xiang Yang ---------------------------------------------------------- Waterloo electron and photon impact lab, Department of Chemistry ang biochemistry, University of Waterloo, Email: x5yang at sciborg.uwaterloo.ca -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20020703/d0e8201f/attachment.html From ct at chemie.hu-berlin.de Tue Jul 9 11:09:30 2002 From: ct at chemie.hu-berlin.de (Christian Tuma) Date: Tue, 9 Jul 2002 11:09:30 +0200 Subject: [CPMD-list] Makefile for IBM pSeries 690 Message-ID: <20020709110930.B140683@atlas.chemie.hu-berlin.de> Hello, I'm looking for a Makefile for CPMD 3.5.2 on an IBM pSeries 690. Did somebody already manage to compile CPMD succesfully on such a machine? Any experiences? Comments, suggestions, etc. are welcome. Thanks, Christian. -- Christian Tuma Humboldt-Universitaet Berlin ct at chemie.hu-berlin.de Arbeitsgruppe Quantenchemie (Prof. Sauer) phone: +49-30-20937140 Brook-Taylor-Str. 2, 12489 Berlin, GERMANY fax: +49-30-20937136 http://www.chemie.hu-berlin.de/ag_sauer From ct at chemie.hu-berlin.de Thu Jul 11 10:16:33 2002 From: ct at chemie.hu-berlin.de (Christian Tuma) Date: Thu, 11 Jul 2002 10:16:33 +0200 Subject: [CPMD-list] cpmd352 on dual-PCs - shmem communication feasible? Message-ID: <20020711101633.B141048@atlas.chemie.hu-berlin.de> Hello, I am using CPMD 3.5.2 on a dual-processor PC together with MPICH 1.2.4. As far as I can see parallel processes communicate per TCP/IP sockets by default. This way a 2-processor job shows a speedup of something between only 1.3 and 1.4 instead of nearly 2 (on a 2-processor PC). The same 2-processor job on two different one-processor PCs shows a speedup of about 1.8 on the other hand! So I thought it would be nice to have the 2-processor job on the 2-processor PC communicate via shmem-routines instead of TCP/IP sockets. Then I rebuild MPICH with the configure option "--with-comm-shared" and rebuild CPMD (linked to the new MPICH, nothing else changed). When I try to start the 2-processor job now as a shmem-job (with the -p4pg option to mpirun as decribed in the MPICH documentation) the jobs starts but crashes here: ... | Number of Mesh Points : 511 | | Pseudoatom Total Energy -0.449882 | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * O 15.9994 1.2000 NO KLEINMAN S NONLOCAL * * P LOCAL * * H 1.0080 1.2000 NO S LOCAL * **************************************************************** p1_8265: p4_error: interrupt SIGSEGV: 11 P4 procgroup file is pgfile. To me this error message looks as if CPMD causes a problem now. Questions: Do I have to compile CPMD with some other switches now? Can CPMD do the communication via shmem under Linux at all? Did anybody manage to run parallel CPMD jobs on 2-processor PCs communicating via shmem-routines or to get a speedup of around the expected value of 2? Any advice is welcome. Thank you! Christian. -- Christian Tuma Humboldt-Universitaet Berlin ct at chemie.hu-berlin.de Arbeitsgruppe Quantenchemie (Prof. Sauer) phone: +49-30-20937140 Brook-Taylor-Str. 2, 12489 Berlin, GERMANY fax: +49-30-20937136 http://www.chemie.hu-berlin.de/ag_sauer From tdeutsch at cea.fr Thu Jul 11 11:00:54 2002 From: tdeutsch at cea.fr (Thierry Deutsch) Date: Thu, 11 Jul 2002 11:00:54 +0200 Subject: [CPMD-list] surface problem In-Reply-To: <003801c22295$54a3d610$392f6181@uwaterloo.ca> References: <003801c22295$54a3d610$392f6181@uwaterloo.ca> Message-ID: <15661.18758.489016.998637@absinthe.ceng.cea.fr> Hello Xiang Yang, I don't know what is suitable for you to simulate a transition metal surface problem, but the answer to your question is yes. Nevertheless the simulation of transition metal surface is difficult because the convergence is very bad. Good luck, Thierry Deutsch -- ----------------------------------------------------------------------- Thierry Deutsch Laboratoire de simulation atomistique (L_Sim) DRFMC/SP2M T?l:(33) 04 38 78 34 06 C.E.A.Grenoble Fax:(33) 04 38 78 51 97 17, Avenue des Martyrs mailto:TDeutsch at cea.fr 38054 GRENOBLE CEDEX 9 FRANCE http://www-drfmc.cea.fr/SP2M ----------------------------------------------------------------------- From francesco.filippone at mlib.cnr.it Thu Jul 11 12:16:49 2002 From: francesco.filippone at mlib.cnr.it (Francesco Filippone) Date: Thu, 11 Jul 2002 12:16:49 +0200 (CEST) Subject: [CPMD-list] cpmd352 on dual-PCs - shmem communication feasible? In-Reply-To: <20020711101633.B141048@atlas.chemie.hu-berlin.de> Message-ID: Dear Christian, dear all, it is possible to build a shared memory device (--with-device=sh_mem) with mpich. If you need to run only on the dual-processor PC this should be enough. And it works. Nevertheless mpich 1.2.1 to 1.2.3 have always given me a speedup of about 1.3, exactly like in your case . The same speedup has been obtained on a dual-processor IBM RS/6000 43P model 260, so I guess the problem is in mpich implementation. Someone claims better performances can be achieved using both fortran and C compilers from the same vendor. I have Portland Group only for fortran on my PC, so I don't have direct experience in this sense on this architecture. On the dual-p RS/6000, compilers are both from IBM, but this does not seem to improve performances. Someone else claims that lam-mpi implementation (www.lam-mpi.org) is faster than mpich. I don't have any experience since same vendor compilers are "encouraged" in this case. (http://www.lam-mpi.org/6.5/install.php) Anyway, mpich implementation seems to have some problems in handling SHMEM systems, since, on both machines I used, the speedup of CPMD on 2 processors is about 0.8-0.9 (!) when using the option SYMMETRY 0 for isolated molecules. Regards, F. -- ---------------------------------------------------------------------------- Francesco Filippone | Tanto gentile e CNR - ISTITUTO DI STRUTTURA DELLA MATERIA | tant'onesta pare v. Salaria Km 29,300 - C.P. 10 | la donna mia quand'ella I 00016 - Monterotondo Stazione (RM) | altrui saluta... Tel + 39 06 90672342 - Fax +39 06 90672316 | e-mail: | Dante ---------------------------------------------------------------------------- From sebastia at mpip-mainz.mpg.de Thu Jul 11 14:22:06 2002 From: sebastia at mpip-mainz.mpg.de (Daniel Sebastiani) Date: Thu, 11 Jul 2002 14:22:06 +0200 (CEST) Subject: [CPMD-list] cpmd352 on dual-PCs - shmem communication feasible? In-Reply-To: <20020711101633.B141048@atlas.chemie.hu-berlin.de> Message-ID: Hello, a word concerning the effective execution speed of CPMD on multiprocessor (SMP) machines based on the i86 architecture: You were discussing about various implementations of the message passing interface, MPICH, which of course may give slight differences in execution speed. However, there is another issue you should not forget when using SMP nodes: CPMD is very memory-intensive, i.e. its main occupation (in the FFT) is to fetch a number from one memory site and to store it in another one. Thus, its bottleneck is often the RAM-to-CPU transfer bandwidth rather than the CPU clock frequency or the number of SMP processors. When two processors of a single node are running a CPMD instance concurrently (whichever communication interface they use), they actually compete with each other in terms of memory access. Only one processor can transfer (read/write) memory data at a time, and as they access completely separate parts of it, the number of cache misses is much larger. Therefore, a double-processor machine usually does not give an enormous improvement over a single-processor one. Another technical but important detail is the type of RAM that you use. Personally I do not have much experience with DDR-SDRAM, but the single-rate SDRAM (used until a year ago or so) made a machine about half as fast as the same one equipped with RAMBUS memory. Finally, the Intel Fortran Compiler (ifc) generates CPMD code that is (surprisingly) typically 20% faster than what the pgf77 compiler produces. ciao Daniel On Thu, 11 Jul 2002, Christian Tuma wrote: > Hello, > > I am using CPMD 3.5.2 on a dual-processor PC together with MPICH 1.2.4. > As far as I can see parallel processes communicate per TCP/IP sockets > by default. This way a 2-processor job shows a speedup of something > between only 1.3 and 1.4 instead of nearly 2 (on a 2-processor PC). > The same 2-processor job on two different one-processor PCs shows a > speedup of about 1.8 on the other hand! So I thought it would be nice > to have the 2-processor job on the 2-processor PC communicate via > shmem-routines instead of TCP/IP sockets. Then I rebuild MPICH with > the configure option "--with-comm-shared" and rebuild CPMD (linked > to the new MPICH, nothing else changed). When I try to start the > 2-processor job now as a shmem-job (with the -p4pg option to mpirun > as decribed in the MPICH documentation) the jobs starts but crashes > here: > > ... > | Number of Mesh Points : 511 | > | Pseudoatom Total Energy -0.449882 | > ============================================================ > > **************************************************************** > * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * > * O 15.9994 1.2000 NO KLEINMAN S NONLOCAL * > * P LOCAL * > * H 1.0080 1.2000 NO S LOCAL * > **************************************************************** > > p1_8265: p4_error: interrupt SIGSEGV: 11 > P4 procgroup file is pgfile. > > To me this error message looks as if CPMD causes a problem now. > > Questions: > Do I have to compile CPMD with some other switches now? > Can CPMD do the communication via shmem under Linux at all? > > Did anybody manage to run parallel CPMD jobs on 2-processor PCs > communicating via shmem-routines or to get a speedup of around > the expected value of 2? > > Any advice is welcome. Thank you! > > Christian. > > -- > Christian Tuma Humboldt-Universitaet Berlin > ct at chemie.hu-berlin.de Arbeitsgruppe Quantenchemie (Prof. Sauer) > phone: +49-30-20937140 Brook-Taylor-Str. 2, 12489 Berlin, GERMANY > fax: +49-30-20937136 http://www.chemie.hu-berlin.de/ag_sauer > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > -------------------------------------------------------------- Daniel Sebastiani Max-Planck-Institut Dept. Prof. Spiess f?r Polymerforschung Phone +49 6131 379 126 Ackermannweg 10 Fax +49 6131 379 100 D-55128 Mainz, Germany sebastia at mpip-mainz.mpg.de -------------------------------------------------------------- From thite at unipune.ernet.in Mon Jul 15 08:33:41 2002 From: thite at unipune.ernet.in (Yogesh Thite) Date: Mon, 15 Jul 2002 12:03:41 +0530 (IST) Subject: [CPMD-list] problem installing CPMD (fwd) Message-ID: Dear All, I have red hat linux 7.3 and have PIV-1.7 GHz machine with intel (IFC) and absoft (f90) compiler. But when I am trying to install the cpmd it gives me error. I am trying to solve this error but i didnt get success. The error is as following: collect2: ID returned 1 exit status make: *** [cpmd.x] Error 1 Please help me. yogesh thite -- From Ari.P.Seitsonen at iki.fi Mon Jul 15 09:12:05 2002 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Mon, 15 Jul 2002 09:12:05 +0200 Subject: [CPMD-list] problem installing CPMD (fwd) In-Reply-To: (message from Yogesh Thite on Mon, 15 Jul 2002 12:03:41 +0530 (IST)) References: Message-ID: <200207150712.g6F7C5k28163@magadino.cscs.ch> Dear yogesh, Could you please provide more information of what you have done, i.e. whether the script 'Configure' ran without problems, does this error message come immediately when you type 'make' etc? Then we might be able to help more. Greetings, apsi PS To all: Please try always to reply to the 'cpmd-list' when answering the questions, unless it is completely of private type, as otherwise it is difficult to know which questions have already been answered, how to build the FAQ etc. And PLEASE try to avoid sending questions directly to the developers (e.g. J. Hutter), as some of them might be busy or travelling etc) > From: Yogesh Thite > Content-Type: TEXT/PLAIN; charset=US-ASCII > Sender: cpmd-list-admin at cpmd.org > X-BeenThere: cpmd-list at cpmd.org > X-Mailman-Version: 2.0.7 > Precedence: bulk > List-Help: > List-Post: > List-Subscribe: , > > List-Id: the mailing list of the CPMD program > List-Unsubscribe: , > > List-Archive: > Date: Mon, 15 Jul 2002 12:03:41 +0530 (IST) > > Dear All, > > I have red hat linux 7.3 and have PIV-1.7 GHz machine with intel (IFC) and > absoft (f90) compiler. But when I am trying to install the cpmd it gives > me error. I am trying to solve this error but i didnt get success. > The error is as following: > > collect2: ID returned 1 exit status > make: *** [cpmd.x] Error 1 > > Please help me. > > > yogesh thite > > -- > > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- 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: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From thite at unipune.ernet.in Mon Jul 15 11:02:34 2002 From: thite at unipune.ernet.in (Yogesh Thite) Date: Mon, 15 Jul 2002 14:32:34 +0530 (IST) Subject: [CPMD-list] problem installing CPMD (fwd) In-Reply-To: <200207150712.g6F7C5k28163@magadino.cscs.ch> Message-ID: Dear aspi, My Configure ran without any problems but when I run the Makefile it gives me the error message. collect2: ID returned 1 exit status make: *** [cpmd.x] Error 1 --yogesh thite From Ari.P.Seitsonen at iki.fi Mon Jul 15 13:51:55 2002 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Mon, 15 Jul 2002 13:51:55 +0200 Subject: [CPMD-list] problem installing CPMD (fwd) In-Reply-To: (message from Yogesh Thite on Mon, 15 Jul 2002 14:32:34 +0530 (IST)) References: Message-ID: <200207151151.g6FBpt203293@magadino.cscs.ch> Dear Yogesh, > My Configure ran without any problems but when I run the Makefile it gives > me the error message. > > collect2: ID returned 1 exit status > make: *** [cpmd.x] Error 1 Hmm. Could you please do the following: First type 'script' in your shell, then in the new shell opening type again > ./Configure YOUR-ACRHITECTURE > Makefile and > make and > exit This should end your interactive session and close the file 'typescript'. Could you then please send this file 'typescript' to the list, this should help us to help you. Also please send the output from > head -50 Makefile to us. 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: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From thite at unipune.ernet.in Tue Jul 16 07:03:35 2002 From: thite at unipune.ernet.in (Yogesh Thite) Date: Tue, 16 Jul 2002 10:33:35 +0530 (IST) Subject: [CPMD-list] problem installing CPMD (fwd) In-Reply-To: <200207151151.g6FBpt203293@magadino.cscs.ch> Message-ID: here I am sending the head -50 Makefile #---------------------------------------------------------------------------- # Makefile for cpmd.x (plane wave electronic calculation) # Configuration: PC-ABSOFT # Creation of Makefile: Jul 16 2002 # on Linux cnc1.unipune.ernet.in 2.4.7-10 #1 Thu Sep 6 17:27:27 EDT 2001 i686 unknown # Author: #---------------------------------------------------------------------------- # SHELL = /bin/sh # #--------------- Default Configuration for PC-ABSOFT --------------- SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = LFLAGS = -L/usr/absoft/lib -llapack -lblas -lU77 $(QMMM_LIBS) CFLAGS = CPP = /lib/cpp -P -C CPPFLAGS = -D__NOINT8 -D__Linux -D__ABSOFT -DLAPACK -DFFT_DEFAULT CC = cc -O FC = f90 -c -B108 -B100 -YEXT_NAMES=LCS -O LD = f90 -O -X-Bstatic AR = #---------------------------------------------------------------------------- # # LIST OF FILES # OBJECTS = $(OBJ_AL) $(OBJ_WF) $(OBJ_GM) $(OBJ_MD) $(OBJ_KS) \ $(OBJ_VA) $(OBJ_PP) $(OBJ_VD) $(OBJ_NC) $(OBJ_PA) \ $(OBJ_IS) $(OBJ_ST) $(OBJ_SY) $(OBJ_AT) $(OBJ_LA) \ $(OBJ_KP) $(OBJ_PI) $(OBJ_CL) $(OBJ_PE) $(OBJ_KD) \ $(OBJ_MM) $(INTERFACE_OBJECTS) OBJ_AL = cpmd.o softex.o envir.o setcnst.o control.o \ control_def.o control_pri.o control_bcast.o control_test.o \ header.o inscan.o memory.o freem.o readsr.o timer.o \ ttimp.o timec.o stopgm.o util.o dftin.o sysin.o ratom.o \ recpnew.o ghermit.o detsp.o coninp.o prmem.o setsys.o \ genxc.o setsc.o numpw.o cry.o latgen.o recips.o \ functionals.o lsd_func.o rinit.o rinforce.o fftprp.o \ rggen.o formf.o rnlset.o ylmr.o glopar.o rnlin.o sort.o \ radin.o bessm.o ylmr2.o pbc.o ortho.o finalp.o forcep.o \ rhopri.o phfac.o wrener.o rrane.o ranp.o rinitwf.o mltfft.o \ wrgeo.o rnlsm1.o rnlsm2.o fft.o ffts.o fftsg.o forces.o lowdin.o\ rgs.o rgsvan.o atomwf.o atrho.o xcener.o graden.o gcener.o \ hesele.o noforce.o rhoofr.o vpsi.o nlforce.o rotate.o \ hnlmat.o ovlap.o dotp.o fnonloc.o gsize.o csize.o rscpot.o \ csmat.o ksmat.o vofrho.o vofrhoa.o vofrhob.o vofrhoh.o \ vofrhot.o initclust.o jacobi.o rnlrh.o rnlfor.o \ =---------------------------------------------------------- Pls help me to solve this problem regards, yogesh thite From sdecker at uwo.ca Wed Jul 17 13:45:25 2002 From: sdecker at uwo.ca (sdecker) Date: Wed, 17 Jul 2002 07:45:25 -0400 Subject: [CPMD-list] Problems Calculating Stress During NVT Simulation Message-ID: <00e101c22d87$70ad36b0$293d6481@woolabpcvsj70k> Dear All, I am running a number of NVE and NVT simulations of compressed liquids and I would like to monitor the pressure during these simulations. I am able to calculate the stress tensor for my systems using the keyword STRESS in CPMD version 3.4.3 however, the values I get seem to be incorrect. Does anyone know if this option is working correctly in this version of CPMD? If not then has it been corrected in later versions of the code? Could someone suggest an alternative approach to estimating the pressure of my system? Many thanks. Sincerely, Stephen Decker _________________________________________________ Dr. Stephen A. Decker, Ph.D. NSERC Postdoctoral Fellow Department of Chemistry University of Western Ontario London, Ontario, Canada N6A 5B7 phone: (519)-661-2111 ext. 86353 fax: (519)-661-3022 email: sdecker at uwo.ca _________________________________________________ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20020717/46037b45/attachment.html From s.stackhouse at qmul.ac.uk Thu Jul 18 13:07:20 2002 From: s.stackhouse at qmul.ac.uk (Stephen Stackhouse) Date: Thu, 18 Jul 2002 12:07:20 +0100 Subject: [CPMD-list] convergence criteria Message-ID: <3D36A167.F3C5726@qmul.ac.uk> Hi Everyone, I am performing variable cell geometry optimisations using CPMD v 3.5. I wondered if anyone could help me out. I am wondering if there is any way of calculating what the CELL convergence criteria in the input file corresponds to in terms of the convergence of the cell volume? In my simulations GEMAX and GNMAX always converge to the specified criteria, but the optimisation continues presumably because the CELL criteria have not been met--yet the cell is only changing in volume by 10e-2Bohr^3. Many Thanks. Stephen -- Stephen Stackhouse Centre for Computational Science Department of Chemistry Queen Mary, University of London Mile End Road, London E1 4NS Tel. +44 (0)20 7882 3253 Fax. +44 (0)20 7882 7794 From cakmak at gazi.edu.tr Wed Jul 31 13:59:07 2002 From: cakmak at gazi.edu.tr (Mehmet Cakmak) Date: Wed, 31 Jul 2002 13:59:07 EEST Subject: [CPMD-list] asymmetric Si-dimer Message-ID: Hello All, Has anybody got the asymmetric Si dimer on the Si(001)-(2x1) surface? If it is yes, I want to see the input file. thank you M Cakmak From jwh at science.uva.nl Wed Jul 31 17:25:17 2002 From: jwh at science.uva.nl (Jan-Willem Handgraaf) Date: Wed, 31 Jul 2002 17:25:17 +0200 Subject: [CPMD-list] Thermodynamic Analysis Message-ID: <200207311725.17347.jwh@science.uva.nl> Dear all, Is there someone who has written a program to obtain zero-point energies and free energy corrections from a vibrational-analysis run with cpmd. If so, is it possible to obtain the source code of this program? Best regards, Jan-Willem Handgraaf -- Jan-Willem Handgraaf Department of Chemical Engineering University of Amsterdam Nieuwe Achtergracht 166 1018 WV Amsterdam The Netherlands Room: C6.18 Tel: +31-20-5256492 Fax: +31-20-5255604 Email: jwh at science.uva.nl From ketajone at yahoo.com Wed Jul 31 19:38:27 2002 From: ketajone at yahoo.com (Keta Jones) Date: Wed, 31 Jul 2002 10:38:27 -0700 (PDT) Subject: [CPMD-list] (no subject) Message-ID: <20020731173827.18718.qmail@web12904.mail.yahoo.com> Hi All, Does anybody help me for my following problem. I want to study dynamics of solid/solution interface.My question is Will CPMD help me in this regard ? Keta Jones __________________________________________________ Do You Yahoo!? Yahoo! Health - Feel better, live better http://health.yahoo.com From pala at chpc.utah.edu Thu Jul 25 23:57:19 2002 From: pala at chpc.utah.edu (Raj Pala) Date: Thu, 25 Jul 2002 15:57:19 -0600 (MDT) Subject: [CPMD-list] population analysis used in CPMD code Message-ID: Is there a reference to the method employed for performing population analysis used in CPMD code. More precisely, I would like to know the following: 1) Do you use some kind of a wigner-seitz radius (this radius is 'arbitrary') within which spherical harmonic are defined, and project the wavefunction onto this atomic orbitals? 2) Or is there a less arbitrary way in which population analysis is being done? We are working on oxides, & I would greatly appreciate if anyone can clarify the above questions. It would also help if references are provided for the way this is coded in the program, and also references to some work which has used the method used in CPMD code. Thanking you, Sincerely, raj From troya at mercury.chem.northwestern.edu Tue Jul 30 16:49:59 2002 From: troya at mercury.chem.northwestern.edu (Diego Troya) Date: Tue, 30 Jul 2002 09:49:59 -0500 (CDT) Subject: [CPMD-list] Solid phase hydrocarbons. Message-ID: Hi I'm trying to run molecular dynamics calculations with solid hydrocarbons. When I try to run geometry optimizations or low temperature molecular dynamics simulations, the structures that I find have nothing to do with the experimentally reported geometries in the Cambridge Crystallographic database. I was wondering whether some of you had faced this topic before. Does anyone have any experience with solid phase hydrocarbons? Regards, Diego.