PROGRAM CPMD STARTED AT: Wed Jan 5 14:29:45 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-nh3-prop-mt.inp THIS JOB RUNS ON: opt13 THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/03-nh3 THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/03-nh3 THE PROCESS ID IS: 22903 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * ammonia molecule. * * properties * * and part two of the 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 1712/ 50320 kBYTES *** >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<< ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 N 14.997479 15.000000 15.128374 3 2 H 16.800679 15.000000 14.432374 3 3 H 14.117179 16.553500 14.391874 3 4 H 14.117179 13.446500 14.391874 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 Sat Nov 16 10:23:38 1996 | ------------------------------------------------------------ | Atomic Symbol : N | | Atomic Number : 7 | | 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 3.0000 | | Full Potential Total Energy -54.486182 | | Trouiller-Martins normconserving PP | | n l rc energy | | 2 S 1.1200 -.67698 | | 2 P 1.1200 -.25976 | | 3 D 1.1200 -.25976 | | Number of Mesh Points : 624 | | Pseudoatom Total Energy -9.644060 | ============================================================ ============================================================ | Pseudopotential Report Thu Nov 30 13:17:19 1995 | ------------------------------------------------------------ | Atomic Symbol : H | | Atomic Number : 1 | | Number of core states : 0 | | Number of valence states : 1 | | 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 1.0000 | | Full Potential Total Energy -.462611 | | Trouiller-Martins normconserving PP | | n l rc energy | | 1 S .5000 -.24002 | | 2 P .5000 -.24002 | | Number of Mesh Points : 511 | | Pseudoatom Total Energy -.462591 | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * N 14.0067 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 61632/ 108732 kBYTES *** ************************** SUPERCELL *************************** THIS IS AN ISOLATED SYSTEM CALCULATION POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000 SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 30.00000 CELL DIMENSION: 30.0000 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 27000.00000 LATTICE VECTOR A1(BOHR): 30.0000 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 30.0000 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 30.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0333 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0333 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0333 REAL SPACE MESH: 160 160 160 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 133590 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 1067906 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 105996/ 153952 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 236452/ 282580 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 253212/ 299268 kBYTES *** GENERATE ATOMIC BASIS SET N PSEUDO ATOMIC ORBITALS L VALUE=S OCCUPATION= 2.00 L VALUE=P OCCUPATION= 3.00 H PSEUDO ATOMIC ORBITALS L VALUE=S OCCUPATION= 1.00 WARNING! LSFBTR ACCURACY ONLY 3.892006860839459E-005 INITIALIZATION TIME: 3.77 SECONDS ACTIVE FLAGS FOR PROPERTIES RUN: PROJECT WAVEFUNCTIONS ON ATOMIC PSEUDO-WAVEFUNCTIONS MULLIKEN POPULATION ANALYSIS AND MAYER BOND-ORDERS 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 262252/ 457400 kBYTES *** CENTER OF INTEGRATION (CORE CHARGE): 15.00325 15.00000 14.85886 DIPOLE MOMENT X Y Z TOTAL 0.00954 0.00000 -0.58079 0.58087 atomic units 0.02425 0.00000 -1.47623 1.47643 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 * **************************************************************** -27.4978 2.5000 2.2977 1.5615 2.1563 -27.5000 2.2974 1.8537 -27.1454 -27.5000 2.3083 1.8545 2.4951 -27.5000 -27.1673 1.8900 TOTAL SPREAD OF THE SYSTEM 7.1597 **************************************************************** **************************************************************** * WANNIER CENTERS - ^2 * **************************************************************** 1.9768 1.5794 2.1526 1.4559 -26.4314 -27.5000 2.1780 1.4563 1.9768 -26.5794 2.1526 1.4559 2.4890 2.5000 -26.7426 1.7026 TOTAL SPREAD OF THE SYSTEM 6.0707 **************************************************************** 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 279432/ 355436 kBYTES *** WAVEFUNCTIONS IN ATOMIC ORBITAL BASIS ORBITAL 1 2 3 4 COMPLETNESS 0.978 0.978 0.978 0.988 OCCUPATION 2.000 2.000 2.000 2.000 1 N S -0.372 0.371 -0.372 -0.599 Px -0.271 -0.557 -0.271 -0.013 Pz -0.272 0.259 -0.272 0.816 Py -0.478 0.000 0.478 0.000 2 H S 0.109 0.409 0.109 0.038 3 H S 0.109 -0.110 -0.408 0.038 4 H S -0.408 -0.110 0.109 0.038 POPULATION ANALYSIS FROM PROJECTED WAVEFUNCTIONS ATOM MULLIKEN LOWDIN VALENCE 1 N -1.089 -0.782 2.345 2 H 0.415 0.312 0.802 3 H 0.415 0.312 0.802 4 H 0.415 0.312 0.802 UNASSIGNED CHARGE 0.155 0.155 MAYER BOND ORDERS FROM PROJECTED WAVEFUNCTIONS 1 N 2 H 3 H 4 H 1 N 0.000 0.782 0.782 0.782 2 H 0.782 0.000 0.010 0.010 3 H 0.782 0.010 0.000 0.010 4 H 0.782 0.010 0.010 0.000 ESP CHARGES| NUMBER OF FITTING POINTS 12660 *** PROPPT| THE NEW SIZE OF THE PROGRAM IS 444352/ 490968 kBYTES *** **************************************************************** ATOM COORDINATES CHARGES X Y Z INT ESP 1 N 14.9985 15.0000 15.1319 -0.285 -0.818 2 H 16.8059 15.0000 14.4313 0.096 0.272 3 H 14.1137 16.5572 14.3899 0.096 0.273 4 H 14.1137 13.4428 14.3899 0.096 0.272 **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS XF 8346562 YF 8346562 PSI 8346562 PSI 8346562 PSI 8346562 VR 8346562 RHOE 4173281 RHOE 4173281 GK 3203718 SCR 2135814 ---------------------------------------------------------------- [PEAK NUMBER 77] PEAK MEMORY 56675766 = 453.4 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME INVFFT 5 2.25 2.25 FWFFT 3 1.38 1.40 OPEIGR 3 1.21 1.23 S_INVFFT 4 1.02 1.05 SCREENB 1 0.92 0.97 RGGEN 1 0.66 0.71 RHOOFR 2 0.60 0.77 FFT-G/S 8 0.45 0.43 EICALC 2 0.45 0.49 PHASE 8 0.43 0.45 NUMPW 1 0.40 0.40 DIPO 1 0.34 0.33 NLIN 2 0.29 0.29 FORMFN 2 0.24 0.24 LOCALIZE 1 0.23 3.59 SETDIP 1 0.20 0.21 ATOMC 1 0.19 0.19 PUTPS 1 0.19 0.22 LOADC 4 0.13 0.14 PHFAC 4 0.06 0.06 R_WFNIO 1 0.05 0.06 PROWFN 1 0.04 0.07 ---------------------------------------------------------------- TOTAL TIME 11.73 15.54 **************************************************************** CPU TIME : 0 HOURS 0 MINUTES 14.34 SECONDS ELAPSED TIME : 0 HOURS 0 MINUTES 19.26 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 14:30:04 2005