> /apps/cpmd/CPMD-3.9.2/cpmd.x test-v1_inp PROGRAM CPMD STARTED AT: Wed Jun 29 10:51:37 2005 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.2 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list@cpmd.org E-mail: cpmd@cpmd.org *** Jun 29 2005 -- 10:46:13 *** THE INPUT FILE IS: test-v1_inp THIS JOB RUNS ON: neumann1 THE CURRENT DIRECTORY IS: /Home/nhrc/swtest/jinhm1 THE TEMPORARY DIRECTORY IS: /Home/nhrc/swtest/jinhm1 THE PROCESS ID IS: 786650 THE JOB WAS SUBMITTED BY: swtest THE JOB TIME LIMIT IS: 360000. SECONDS OPTIMIZATION OF IONIC POSITIONS PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM CPU TIME: 360000.00 MAXIMUM NUMBER OF STEPS: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 CONVERGENCE CRITERIA FOR WAVEFUNCTION RELATIVE TO GRADIENT ON IONS: 2.0000E-02 CONVERGENCE CRITERIA FOR RELAVTIVE WAVEFUNCTION ENERGY CHANGE: 5.0000E-02 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED CG THRESHOLD FOR THE HESSIAN IS .5000 PERFORM QUADRATIC LINE SEARCH FULL ELECTRONIC GRADIENT IS USED CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 1.000000E-04 GEOMETRY OPTIMIZATION BY LOW-MEMORY BFGS EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION) SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 ================================================================ = UNKNOWN KEYWORDS IN SECTION &CPMD = = rESTART GEOMETRY WAVEFUNCTION LATEST = ================================================================ EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 1.00000E-08 EXCHANGE ENERGY [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)] CORRELATION ENERGY [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 5748 KBytes *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Mn .000000 .000000 .000000 3 2 Mn 7.390718 .000000 .000000 3 3 Mn 7.320354 5.250634 5.200109 0 4 Mn -.070365 5.250634 5.200109 3 5 La 3.624431 5.292639 .000000 3 6 La 11.016276 5.208629 .000000 3 7 La 11.085515 .042005 5.200109 3 8 La 3.695922 -.042005 5.200109 3 9 O 3.687492 .587021 .000000 3 10 O 10.953215 9.914247 .000000 3 11 O 8.057737 5.376649 5.200109 3 12 O 14.421315 2.275625 2.942222 3 13 O 7.689848 2.275625 7.457997 3 14 O .219393 8.225643 7.457997 3 15 O 6.950859 8.225643 2.942222 3 16 O 6.960231 7.526259 8.142331 3 17 O .228765 7.526259 2.257888 3 18 O 7.680476 2.975009 2.257888 3 19 O 14.411942 2.975009 8.142331 3 **************************************************************** NUMBER OF STATES: 85 NUMBER OF ELECTRONS: 170.00000 CHARGE: .00000 ELECTRON TEMPERATURE(KELVIN): .00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 ============================================================ | pseudopotential report: version 7.3.4 date 6-12- 5 | ------------------------------------------------------------ | manganese PBE - GGA exchange-corr | | z = 25.00 zv = 15.00 exfact = 5.00000 | | etot =-212.75509 | | index orbital occupation energy | | 1 300 2.00 -6.41 | | 2 310 6.00 -4.12 | | 3 320 5.50 -.63 | | 4 400 1.00 -.57 | | 5 410 .00 -.28 | | keyps = 3 ifpcor = 0 | | rinner = 1.50 for L= 1 | | rinner = 1.50 for L= 2 | | rinner = 1.50 for L= 3 | | rinner = 1.50 for L= 4 | | rinner = 1.50 for L= 5 | | new generation scheme: | | nbeta = 6 kkbeta = 597 rcloc = 2.0000 | | ibeta l epsilon rcut iptype | | 1 0 -6.41 2.00 2 | | 2 0 -.57 2.00 2 | | 3 1 -4.12 2.00 2 | | 4 1 -.28 2.00 2 | | 5 2 -.63 2.00 2 | | 6 2 .60 2.00 2 | | npf = 8 ptryc = 10.000 | | lloc = 3 eloc = .000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used koelling-harmon equation | | ************logarithmic mesh************ | ============================================================ ============================================================ | pseudopotential report: version 7.3.4 date 6-12- 5 | ------------------------------------------------------------ | Lanthanum PBE - GGA exchange-corr | | z = 57.00 zv = 11.00 exfact = 5.00000 | | etot = -98.22184 | | index orbital occupation energy | | 1 500 2.00 -2.90 | | 2 510 6.00 -1.69 | | 3 520 1.00 -.26 | | 4 600 1.50 -.29 | | 5 610 .50 -.12 | | keyps = 3 ifpcor = 1 | | rinner = 1.20 for L= 1 | | rinner = 1.20 for L= 2 | | rinner = 1.20 for L= 3 | | rinner = 1.20 for L= 4 | | rinner = 1.20 for L= 5 | | new generation scheme: | | nbeta = 6 kkbeta = 665 rcloc = 3.0000 | | ibeta l epsilon rcut iptype | | 1 0 -2.90 2.20 2 | | 2 0 -.29 2.20 2 | | 3 1 -1.69 2.00 2 | | 4 1 -.12 2.00 2 | | 5 2 -.26 2.20 2 | | 6 2 -.12 2.20 2 | | npf = 5 ptryc = 10.000 | | lloc = 3 eloc = -1.000 | | ifqopt = 3 nqf = 6 qtryc = 10.000 | | all electron calculation used koelling-harmon equation | | ************logarithmic mesh************ | ============================================================ ============================================================ | pseudopotential report: version 7.3.4 date 3- 4- 5 | ------------------------------------------------------------ | oxygen PBE - GGA exchange-corr | | z = 8.00 zv = 6.00 exfact = 5.00000 | | etot = -31.58756 | | index orbital occupation energy | | 1 200 2.00 -1.76 | | 2 210 4.00 -.66 | | keyps = 3 ifpcor = 0 | | rinner = .80 for L= 1 | | rinner = .80 for L= 2 | | rinner = .80 for L= 3 | | new generation scheme: | | nbeta = 4 kkbeta = 507 rcloc = 1.0000 | | ibeta l epsilon rcut iptype | | 1 0 -1.76 1.20 2 | | 2 0 -.20 1.20 2 | | 3 1 -.80 1.20 2 | | 4 1 .20 1.20 2 | | npf = 8 ptryc = 10.000 | | lloc = 2 eloc = .000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Mn 54.9380 1.2000 NO VANDERBILT * * La 138.9100 1.2000 YES VANDERBILT * * O 15.9994 1.2000 NO VANDERBILT * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 9729 109023 96 693 3481 85 1 G=0 COMPONENT ON PROCESSOR : 0 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 14524 KBytes *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 32 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 17732 KBytes *** ************************** SUPERCELL *************************** SYMMETRY: MONOCLINIC LATTICE CONSTANT(a.u.): 14.78144 CELL DIMENSION: 14.7814 .7105 .7036 -.0134 .0000 .0000 VOLUME(OMEGA IN BOHR^3): 1614.36176 LATTICE VECTOR A1(BOHR): 14.7814 .0000 .0000 LATTICE VECTOR A2(BOHR): -.1407 10.5013 .0000 LATTICE VECTOR A3(BOHR): .0000 .0000 10.4002 RECIP. LAT. VEC. B1(2Pi/BOHR): .0677 .0009 .0000 RECIP. LAT. VEC. B2(2Pi/BOHR): .0000 .0952 .0000 RECIP. LAT. VEC. B3(2Pi/BOHR): .0000 .0000 .0962 REAL SPACE MESH: 96 70 70 WAVEFUNCTION CUTOFF(RYDBERG): 80.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 5.00) 400.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 9729 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 109023 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 230508 KBytes *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 230676 KBytes *** GENERATE ATOMIC BASIS SET Mn SLATER ORBITALS 3S ALPHA= 4.5833 OCCUPATION= 2.00 3P ALPHA= 4.5833 OCCUPATION= 6.00 3D ALPHA= 4.5333 OCCUPATION= 5.00 4S ALPHA= .9730 OCCUPATION= 2.00 La SLATER ORBITALS 5S ALPHA= 2.8125 OCCUPATION= 2.00 5P ALPHA= 2.8125 OCCUPATION= 6.00 5D ALPHA= 2.7500 OCCUPATION= 1.00 6S ALPHA= .7143 OCCUPATION= 2.00 O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 INITIALIZATION TIME: 214.00 SECONDS *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 233292 KBytes *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 233340 KBytes *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 236292 KBytes *** ATRHO| CHARGE(R-SPACE):************ (G-SPACE): 170.000000 DSYGVX| INFO= 123 DSYGVX| FAILED TO CONVERGE WHEN DIAGONALIZING A PROGRAM STOPS IN SUBROUTINE DSYGVX| FAILED TO DIAGONALIZE [PROC= 0] ERROR: 0031-250 task 0: Terminated