PROGRAM CPMD STARTED AT: Wed Jan 5 13:06:27 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 *** Jan 5 2005 -- 12:51:29 *** THE INPUT FILE IS: 3-h2o-pbc-prop.inp THIS JOB RUNS ON: opt13 THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/02-h2o_pbc THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/02-h2o_pbc THE PROCESS ID IS: 22760 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * single water molecule with pbc. * * properties calculation * * and part 2 of visualization output. * ****************************************************************************** CALCULATE SOME PROPERTIES PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 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 FULL ELECTRONIC GRADIENT IS USED SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: SLATER (ALPHA = 0.66667) LDA CORRELATION: LEE, YANG & PARR [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)] GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 1.00000E-06 EXCHANGE ENERGY [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)] PARAMETER BETA: 0.004200 CORRELATION ENERGY [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1716/ 50320 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 O 10.000000 10.000000 10.000000 3 2 H 8.500000 9.000000 10.000000 3 3 H 11.500000 9.000000 10.000000 3 **************************************************************** NUMBER OF STATES: 4 NUMBER OF ELECTRONS: 8.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 ============================================================ | Pseudopotential Report Thu Nov 30 13:19:26 1995 | ------------------------------------------------------------ | Atomic Symbol : O | | Atomic Number : 8 | | Number of core states : 1 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Lee-Yang-Parr | | Exchange GC : Becke (1988) | | Correlation GC : Lee-Yang-Parr | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 4.0000 | | Full Potential Total Energy -75.023693 | | Trouiller-Martins normconserving PP | | n l rc energy | | 2 S 1.0500 -.87404 | | 2 P 1.0500 -.33186 | | 3 D 1.0500 -.33186 | | Number of Mesh Points : 631 | | Pseudoatom Total Energy -15.775323 | ============================================================ ============================================================ | hydrogen pseudopotential with | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Lee-Yang-Parr | | Exchange GC : Becke (1988) | | Correlation GC : Lee-Yang-Parr | | Von Barth-Car normconserving PP after P. Giannozzi | | ALPHA(CORE): .25 | | .2829559 -1.961599 .4051810 | | Note this is the PP used by Michiel Sprik | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * O 15.9994 1.2000 NO KLEINMAN S NONLOCAL * * P LOCAL * * H 1.0080 1.2000 NO S LOCAL * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 20568/ 67652 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 20.00000 CELL DIMENSION: 20.0000 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 8000.00000 LATTICE VECTOR A1(BOHR): 20.0000 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 20.0000 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 20.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0500 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0500 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0500 REAL SPACE MESH: 108 108 108 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 39559 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 316426 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 34088/ 81912 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 73712/ 119704 kBYTES *** GENERATE ATOMIC BASIS SET O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 0.89 SECONDS ACTIVE FLAGS FOR PROPERTIES RUN: PROJECT WAVEFUNCTIONS ON ATOMIC PSEUDO-WAVEFUNCTIONS CALCULATE ATOMIC CHARGES FROM REAL SPACE INTEGRATION AND DERIVED FROM ELECTROSTATIC POTENTIAL CALCULATE DIPOLE MOMENT **************************************************************** * PROPERTY CALCULATIONS * **************************************************************** RV30| WARNING! NO WAVEFUNCTION VELOCITIES RESTART INFORMATION READ ON FILE ./RESTART *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 81804/ 173708 kBYTES *** CENTER OF INTEGRATION (CORE CHARGE): 10.00000 9.80078 10.00000 DIPOLE MOMENT X Y Z TOTAL 0.00000 -0.69964 0.00000 0.69964 atomic units 0.00000 -1.77833 0.00000 1.77833 Debye **************************************************************** LOCALIZATION OF WAVEFUNCTION FUNCTIONAL: VANDERBILT |M|^2 OPTIMISATION: JACOBI ROTATION CONVERGENCE CRITERIA: 1.0000E-08 MAXIMUM # OF STEPS: 2000 RANDOMIZATION AMPLITUDE: 0.0000E+00 STEP SIZE: 1.0000E-01 OPERATOR: 1 X WEIGHT/L^2= 1.0000 OPERATOR: 2 Y WEIGHT/L^2= 1.0000 OPERATOR: 3 Z WEIGHT/L^2= 1.0000 **************************************************************** **** CENTERS AND SPREAD BEFORE THE OPTIMIZATION **** **************************************************************** * WANNIER CENTERS - ^2 * **************************************************************** 0.0000 -0.2343 0.0000 1.3132 -20.0000 -0.3272 -20.0000 1.6367 -20.0000 -19.8608 -20.0000 1.6268 0.0000 -0.0057 -20.0000 1.5769 TOTAL SPREAD OF THE SYSTEM 6.1536 **************************************************************** **************************************************************** * WANNIER CENTERS - ^2 * **************************************************************** -0.7699 -0.5537 -20.0000 1.3185 -19.2301 -0.5537 -20.0000 1.3185 0.0000 -19.6642 -0.5057 1.4024 0.0000 -19.6642 -19.4943 1.4024 TOTAL SPREAD OF THE SYSTEM 5.4417 **************************************************************** DENSITY WRITTEN TO FILE ./WANNIER_1.1 DENSITY WRITTEN TO FILE ./WANNIER_1.2 DENSITY WRITTEN TO FILE ./WANNIER_1.3 DENSITY WRITTEN TO FILE ./WANNIER_1.4 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 *** PROWFN| THE NEW SIZE OF THE PROGRAM IS 86696/ 140972 kBYTES *** WAVEFUNCTIONS IN ATOMIC ORBITAL BASIS ORBITAL 1 2 3 4 COMPLETNESS 0.984 0.984 0.951 0.951 OCCUPATION 2.000 2.000 2.000 2.000 1 O S -0.301 0.301 0.602 -0.602 Px -0.479 -0.479 0.000 0.000 Pz 0.000 0.000 0.682 0.682 Py -0.425 0.425 -0.412 0.412 2 H S -0.448 -0.137 -0.070 0.070 3 H S 0.137 0.448 -0.070 0.070 ESP CHARGES| NUMBER OF FITTING POINTS 12088 *** PROPPT| THE NEW SIZE OF THE PROGRAM IS 137588/ 184264 kBYTES *** **************************************************************** ATOM COORDINATES CHARGES X Y Z INT ESP 1 O 10.0000 10.0802 10.0000 -0.118 -0.651 2 H 8.5316 8.9627 10.0000 0.059 0.326 3 H 11.4684 8.9627 10.0000 0.059 0.325 **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS PSI 2590058 YF 2590058 PSI 2590058 PSI 2590058 XF 2590058 RHOE 1295029 RHOE 1295029 GK 949278 ISEL 647515 SCG 632852 ---------------------------------------------------------------- [PEAK NUMBER 76] PEAK MEMORY 17415546 = 139.3 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME INVFFT 4 0.72 0.71 OPEIGR 3 0.43 0.49 S_INVFFT 4 0.41 0.41 FWFFT 2 0.35 0.35 NLIN 2 0.27 0.27 RHOOFR 2 0.25 0.29 FORMFN 2 0.21 0.21 RGGEN 1 0.19 0.21 ATOMC 1 0.15 0.16 FFT-G/S 8 0.15 0.16 NUMPW 1 0.13 0.12 PHASE 6 0.12 0.12 EICALC 2 0.11 0.14 DIPO 1 0.10 0.09 SETDIP 1 0.07 0.06 LOCALIZE 1 0.07 1.02 PUTPS 1 0.06 0.07 LOADC 3 0.04 0.04 R_WFNIO 1 0.01 0.02 PHFAC 4 0.01 0.01 ROTATE 1 0.01 0.00 RGS 1 0.01 0.01 PROWFN 1 0.01 0.02 OVLAP2 1 0.01 0.02 ---------------------------------------------------------------- TOTAL TIME 3.89 5.00 **************************************************************** CPU TIME : 0 HOURS 0 MINUTES 4.83 SECONDS ELAPSED TIME : 0 HOURS 0 MINUTES 6.33 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 13:06:33 2005