PROGRAM CPMD STARTED AT: Wed Jan 5 14:13:14 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: 2-nh3-wfopt-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: 22880 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * ammonia molecule. * * wavefunction re-optimization with norm-conserving pp * * and part one of the visualization output. * ****************************************************************************** SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 800 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 STORE ELECTRON DENSITY AT THE END OF THE RUN PRINT ELECTROSTATIC POTENTIAL FICTITIOUS ELECTRON MASS: 400.0000 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: 5 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 50 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 1724/ 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 61640/ 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 106004/ 153952 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 236460/ 282580 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 253220/ 299268 kBYTES *** GENERATE ATOMIC BASIS SET N SLATER ORBITALS 2S ALPHA= 1.9237 OCCUPATION= 2.00 2P ALPHA= 1.9170 OCCUPATION= 3.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 3.80 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 253744/ 353352 kBYTES *** RV30! CUTOFF HAS CHANGED 25.00 70.00 RV30! DUAL HAS CHANGED 5.00 4.00 RV30! X REAL SPACE MESH HAS CHANGED 108 160 RV30! Y REAL SPACE MESH HAS CHANGED 108 160 RV30! Z REAL SPACE MESH HAS CHANGED 108 160 RESTART INFORMATION READ ON FILE ./RESTART *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 262324/ 639224 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 14.998536 15.000000 15.131946 2 H 16.805852 15.000000 14.431283 3 H 14.113721 16.557176 14.389914 4 H 14.113721 13.442824 14.389914 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 9 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 0.04 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 270720/ 639224 kBYTES *** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 7.605425 IN R-SPACE = 7.605425 (K+E1+L+N+X) TOTAL ENERGY = -11.02254474 A.U. (K) KINETIC ENERGY = 6.82021396 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.40784996 A.U. (S) ESELF = 9.30865321 A.U. (R) ESR = 0.83100790 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -8.22766539 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 2.04667606 A.U. (X) EXCHANGE-CORRELATION ENERGY = -3.25391941 A.U. GRADIENT CORRECTION ENERGY = -0.18867722 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 1.310E-02 4.098E-03 -11.022545 0.000E+00 11.26 2 8.311E-03 1.717E-03 -11.566073 -5.435E-01 11.33 3 3.070E-03 1.210E-03 -11.638488 -7.242E-02 11.34 4 2.517E-03 7.314E-04 -11.680653 -4.216E-02 11.40 5 9.973E-04 1.622E-04 -11.704327 -2.367E-02 11.46 6 6.339E-04 8.584E-05 -11.705506 -1.179E-03 11.49 7 5.387E-04 3.523E-05 -11.706007 -5.015E-04 11.51 8 3.952E-04 1.711E-05 -11.706145 -1.376E-04 11.51 9 2.665E-04 8.028E-06 -11.706192 -4.715E-05 11.52 10 1.858E-04 6.834E-06 -11.706198 -5.870E-06 11.53 11 1.192E-04 3.964E-06 -11.706201 -2.503E-06 11.53 12 6.724E-05 2.290E-06 -11.706202 -1.066E-06 11.52 13 3.267E-05 1.397E-06 -11.706202 -4.171E-07 11.53 14 1.517E-05 6.852E-07 -11.706202 -1.880E-07 11.53 15 1.056E-05 3.816E-07 -11.706202 -3.698E-08 11.53 16 6.513E-06 2.187E-07 -11.706202 -1.182E-08 11.53 17 4.370E-06 8.783E-08 -11.706202 -4.895E-09 11.61 18 3.174E-06 3.731E-08 -11.706202 -1.051E-09 11.52 19 2.552E-06 2.642E-08 -11.706202 -2.582E-10 11.53 20 1.574E-06 2.116E-08 -11.706202 4.576E-11 11.53 21 1.267E-06 1.510E-08 -11.706202 1.497E-10 11.58 22 1.084E-06 1.151E-08 -11.706202 -3.462E-10 11.53 23 9.901E-07 1.026E-08 -11.706202 -1.259E-10 11.53 24 9.202E-07 1.047E-08 -11.706202 3.008E-10 11.52 25 8.656E-07 8.550E-09 -11.706202 1.694E-11 11.53 26 8.196E-07 7.655E-09 -11.706202 -2.500E-10 11.53 27 7.439E-07 6.445E-09 -11.706202 2.266E-10 11.56 28 6.782E-07 5.613E-09 -11.706202 -3.173E-10 11.62 29 6.210E-07 4.935E-09 -11.706202 1.606E-10 11.53 30 5.737E-07 4.520E-09 -11.706202 2.718E-10 11.53 31 5.302E-07 4.009E-09 -11.706202 -1.699E-10 11.53 32 4.902E-07 3.569E-09 -11.706202 -1.561E-10 11.57 33 4.477E-07 3.233E-09 -11.706202 2.099E-10 11.53 34 4.163E-07 2.979E-09 -11.706202 4.905E-12 11.52 35 3.899E-07 2.714E-09 -11.706202 -1.082E-10 11.53 36 3.573E-07 2.486E-09 -11.706202 -2.633E-10 11.53 37 3.249E-07 2.138E-09 -11.706202 2.437E-10 11.53 38 3.010E-07 2.061E-09 -11.706202 6.069E-11 11.59 39 2.814E-07 1.902E-09 -11.706202 -3.774E-10 11.61 40 2.579E-07 1.762E-09 -11.706202 2.329E-10 11.53 41 2.374E-07 1.572E-09 -11.706202 -6.911E-11 11.53 42 2.174E-07 1.505E-09 -11.706202 3.392E-10 11.52 43 2.022E-07 1.358E-09 -11.706202 -6.802E-11 11.54 44 1.839E-07 1.262E-09 -11.706202 2.491E-11 11.53 45 1.703E-07 1.162E-09 -11.706202 -3.978E-10 11.54 46 1.531E-07 1.074E-09 -11.706202 -5.241E-11 11.53 47 1.407E-07 9.962E-10 -11.706202 3.296E-11 11.53 48 1.295E-07 9.251E-10 -11.706202 1.368E-10 11.54 49 1.217E-07 8.371E-10 -11.706202 -1.892E-10 11.63 50 1.114E-07 7.932E-10 -11.706202 -4.588E-11 11.55 51 1.006E-07 7.397E-10 -11.706202 3.984E-10 11.53 52 9.329E-08 7.021E-10 -11.706202 9.594E-11 11.53 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 DENSITY WRITTEN TO FILE ./DENSITY DENSITY WRITTEN TO FILE ./DENSITY.1 DENSITY WRITTEN TO FILE ./DENSITY.2 DENSITY WRITTEN TO FILE ./DENSITY.3 DENSITY WRITTEN TO FILE ./DENSITY.4 DENSITY WRITTEN TO FILE ./ELPOT CALCULATE ELF FUNCTION DENSITY WRITTEN TO FILE ./ELF ELF: MINIMUM OF ELF = 0.00000000 ELF: MAXIMUM OF ELF = 0.99855641 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 584212/ 639224 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 14.998536 15.000000 15.131946 2 H 16.805852 15.000000 14.431283 3 H 14.113721 16.557176 14.389914 4 H 14.113721 13.442824 14.389914 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 9.32941E-08 NORM = 7.02135E-10 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -11.70620228 A.U. (K) KINETIC ENERGY = 9.10240547 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.41048298 A.U. (S) ESELF = 9.30865321 A.U. (R) ESR = 0.83100790 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -9.87276508 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.05665233 A.U. (X) EXCHANGE-CORRELATION ENERGY = -3.58201205 A.U. GRADIENT CORRECTION ENERGY = -0.21566846 A.U. <<<<< ASSUMED BONDS >>>>> 2 <--> 1 3 <--> 1 4 <--> 1 TOTAL NUMBER OF MOLECULAR STRUCTURES: 1 BONDS ATOM 1 ATOM 2 TYPE 1 TYPE 2 DISTANCE (BOHR, ANGSTROM) 2 1 H N 1.93838 1.02575 3 1 H N 1.93864 1.02588 4 1 H N 1.93864 1.02588 ANGLES ATOM NUMBERS ATOM TYPES BOND ANGLES(DEGREES) 2 1 3 H N H 106.6901 2 1 4 H N H 106.6901 3 1 4 H N H 106.8799 **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS SCR 23002417 XF 8346562 PSI 8346562 VR 8346562 YF 8346562 RHOE 4173281 ELFF 4173281 GK 3203718 PME 2671840 SCG 2135812 ---------------------------------------------------------------- [PEAK NUMBER 80] PEAK MEMORY 80894114 = 647.2 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME FWFFT 269 125.50 125.36 GCENER 52 99.57 99.59 INVFFT 210 94.74 94.69 S_INVFFT 228 59.65 59.56 FFT-G/S 664 29.29 29.42 XCENER 52 28.99 28.97 S_FWFFT 104 28.00 27.96 GRADEN 52 27.13 27.36 PHASE 479 27.13 27.23 ODIIS 52 19.70 19.72 RHOOFR 58 17.89 18.06 VPSI 52 16.81 16.75 VOFRHOB 52 12.59 12.59 EICALC 53 11.53 11.58 VOFRHOT 52 10.37 10.38 RHOPRI 1 9.92 16.52 ---------------------------------------------------------------- TOTAL TIME 618.81 625.72 **************************************************************** CPU TIME : 0 HOURS 10 MINUTES 27.13 SECONDS ELAPSED TIME : 0 HOURS 16 MINUTES 30.78 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 14:29:45 2005