PROGRAM CPMD STARTED AT: Wed Jan 5 13:40:59 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: 1-nh3-geoopt-vdb.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: 22835 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * ammonia molecule. * * geometry optimization with vanderbilt uspp. * ****************************************************************************** OPTIMIZATION OF IONIC POSITIONS PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 800 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 801 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-07 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 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 CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 3.000000E-04 GEOMETRY OPTIMIZATION BY GDIIS/BFGS SIZE OF GDIIS MATRIX: 5 GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz INITIAL HESSIAN IS UNIT MATRIX 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: 5.00000E-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 1720/ 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: version 7.3.4 date 10-23-2003 | ------------------------------------------------------------ | nitrogen C-A + B88gx + LYPgc exchange-corr | | z = 7.00 zv = 5.00 exfact = 1.00000 | | etot = -19.28646 | | index orbital occupation energy | | 1 200 2.00 -1.35 | | 2 210 3.00 -0.52 | | keyps = 3 ifpcor = 0 | | rinner = 0.80 for L= 1 | | rinner = 0.80 for L= 2 | | rinner = 0.80 for L= 3 | | new generation scheme: | | nbeta = 4 kkbeta = 499 rcloc = 1.0000 | | ibeta l epsilon rcut iptype | | 1 0 -1.50 1.10 2 | | 2 0 0.00 1.10 2 | | 3 1 -0.70 1.10 2 | | 4 1 0.20 1.10 2 | | npf = 8 ptryc = 10.000 | | lloc = 2 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ ============================================================ | pseudopotential report: version 7.3.4 date 10-23-2003 | ------------------------------------------------------------ | hydrogen C-A + B88gx + LYPgc exchange-corr | | z = 1.00 zv = 1.00 exfact = 1.00000 | | etot = -0.92437 | | index orbital occupation energy | | 1 100 1.00 -0.48 | | keyps = 3 ifpcor = 0 | | rinner = 0.80 for L= 1 | | new generation scheme: | | nbeta = 1 kkbeta = 371 rcloc = 0.8000 | | ibeta l epsilon rcut iptype | | 1 0 -0.48 0.80 2 | | npf = 6 ptryc = 10.000 | | lloc = 1 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * N 14.0067 1.2000 NO VANDERBILT * * H 1.0080 1.2000 NO VANDERBILT * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 21336/ 86284 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: 108 108 108 WAVEFUNCTION CUTOFF(RYDBERG): 25.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 5.00) 125.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 28526 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 318742 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 60308/ 131476 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 99256/ 151224 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 104300/ 156208 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: 9.52 SECONDS *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 104840/ 169248 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 104984/ 256960 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 106784/ 261868 kBYTES *** ATRHO| CHARGE(R-SPACE): 8.000000 (G-SPACE): 8.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 14.997479 15.000000 15.128374 2 H 16.800679 15.000000 14.432374 3 H 14.117179 16.553500 14.391874 4 H 14.117179 13.446500 14.391874 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 9 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 14.997479 15.000000 15.128374 2 H 16.800679 15.000000 14.432374 3 H 14.117179 16.553500 14.391874 4 H 14.117179 13.446500 14.391874 **************************************************************** DEFAULT WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-04 CPU TIME FOR INITIALIZATION 7.58 SECONDS ================================================================ = GEOMETRY OPTIMIZATION = ================================================================ NFI GEMAX CNORM ETOT DETOT TCPU EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS 1 2.649E-02 5.406E-03 -11.420183 -1.142E+01 7.13 2 9.252E-03 2.658E-03 -11.630972 -2.108E-01 7.11 3 8.269E-03 5.419E-04 -11.693176 -6.220E-02 7.12 4 4.073E-03 2.283E-04 -11.700953 -7.777E-03 7.14 5 2.181E-03 7.171E-05 -11.702299 -1.346E-03 7.14 6 1.382E-03 3.773E-05 -11.702520 -2.209E-04 7.14 7 7.978E-04 1.761E-05 -11.702578 -5.782E-05 7.14 8 4.667E-04 1.129E-05 -11.702593 -1.582E-05 7.14 9 2.652E-04 6.818E-06 -11.702598 -4.644E-06 7.14 10 1.554E-04 3.424E-06 -11.702599 -1.318E-06 8.06 11 8.294E-05 1.818E-06 -11.702600 -4.801E-07 8.05 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 14.9975 15.0000 15.1284 -8.428E-04 9.383E-08 -2.834E-03 2 H 16.8007 15.0000 14.4324 -2.290E-03 -1.016E-08 5.612E-04 3 H 14.1172 16.5535 14.3919 1.588E-03 -2.038E-03 1.001E-03 4 H 14.1172 13.4465 14.3919 1.588E-03 2.038E-03 1.001E-03 **************************************************************** *** TOTAL STEP NR. 11 GEOMETRY STEP NR. 1 *** *** GNMAX= 2.833538E-03 ETOT= -11.702600 *** *** GNORM= 1.571912E-03 DETOT= 0.000E+00 *** *** CNSTR= 0.000000E+00 TCPU= 80.31 *** **************************************************************** WAVEFUNCTION GRADIENT TOLERANCE: 5.6671E-05 1 2.028E-04 5.846E-05 -11.702560 4.001E-05 7.12 2 2.032E-04 2.232E-05 -11.702612 -5.195E-05 7.14 3 2.942E-05 9.525E-06 -11.702620 -8.666E-06 7.12 4 1.441E-05 3.873E-06 -11.702622 -1.115E-06 8.04 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 14.9983 15.0000 15.1312 2.268E-04 -4.885E-08 1.417E-05 2 H 16.8030 15.0000 14.4318 -1.356E-03 -8.529E-09 3.061E-04 3 H 14.1156 16.5555 14.3909 7.735E-04 -7.464E-04 4.142E-04 4 H 14.1156 13.4445 14.3909 7.735E-04 7.465E-04 4.142E-04 **************************************************************** *** TOTAL STEP NR. 15 GEOMETRY STEP NR. 2 *** *** GNMAX= 1.356014E-03 [2.83E-03] ETOT= -11.702622 *** *** GNORM= 6.217156E-04 DETOT= -2.172E-05 *** *** CNSTR= 0.000000E+00 TCPU= 29.43 *** **************************************************************** WAVEFUNCTION GRADIENT TOLERANCE: 2.7120E-05 WAVEFUNCTION ENERGY TOLERANCE: 1.0860E-06 1 9.976E-05 2.005E-05 -11.702619 2.464E-06 7.12 2 1.118E-04 1.206E-05 -11.702624 -5.297E-06 7.13 3 1.014E-05 2.981E-06 -11.702627 -2.564E-06 7.21 4 7.156E-06 9.495E-07 -11.702627 -1.202E-07 8.11 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 14.9981 15.0000 15.1315 -4.860E-04 -5.778E-08 -3.890E-04 2 H 16.8052 15.0000 14.4313 -2.783E-04 -1.514E-08 -6.342E-05 3 H 14.1143 16.5569 14.3901 3.460E-04 -1.031E-04 1.240E-04 4 H 14.1143 13.4431 14.3901 3.459E-04 1.030E-04 1.240E-04 **************************************************************** *** TOTAL STEP NR. 19 GEOMETRY STEP NR. 3 *** *** GNMAX= 4.860329E-04 [2.26E-03] ETOT= -11.702627 *** *** GNORM= 2.517255E-04 DETOT= -5.518E-06 *** *** CNSTR= 0.000000E+00 TCPU= 29.57 *** **************************************************************** WAVEFUNCTION GRADIENT TOLERANCE: 9.7207E-06 WAVEFUNCTION ENERGY TOLERANCE: 2.7588E-07 1 3.981E-05 1.196E-05 -11.702625 1.805E-06 7.12 2 3.796E-05 4.551E-06 -11.702627 -2.175E-06 7.11 3 5.858E-06 1.961E-06 -11.702628 -3.593E-07 7.11 4 3.391E-06 7.744E-07 -11.702628 -4.780E-08 8.04 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE N 1 0.300 H 3 0.031 (K+E1+L+N+X) TOTAL ENERGY = -11.70262790 A.U. (K) KINETIC ENERGY = 6.82017266 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.41330835 A.U. (S) ESELF = 9.30865321 A.U. (R) ESR = 0.83100790 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -8.64183905 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 2.10276888 A.U. (X) EXCHANGE-CORRELATION ENERGY = -3.57042203 A.U. GRADIENT CORRECTION ENERGY = -0.20871104 A.U. ATOM COORDINATES GRADIENTS (-FORCES) 1 N 14.9985 15.0000 15.1319 1.136E-04 1.408E-07 -1.092E-04 2 H 16.8059 15.0000 14.4313 -1.858E-04 1.781E-09 -5.722E-05 3 H 14.1137 16.5572 14.3899 1.559E-04 1.466E-04 -4.964E-06 4 H 14.1137 13.4428 14.3899 1.559E-04 -1.467E-04 -4.996E-06 **************************************************************** *** TOTAL STEP NR. 23 GEOMETRY STEP NR. 4 *** *** GNMAX= 1.858104E-04 [6.24E-04] ETOT= -11.702628 *** *** GNORM= 1.133879E-04 DETOT= -7.775E-07 *** *** CNSTR= 0.000000E+00 TCPU= 29.38 *** **************************************************************** ================================================================ = END OF GEOMETRY OPTIMIZATION = ================================================================ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 N 14.9985 15.0000 15.1319 1.136E-04 1.408E-07 -1.092E-04 2 H 16.8059 15.0000 14.4313 -1.858E-04 1.781E-09 -5.722E-05 3 H 14.1137 16.5572 14.3899 1.559E-04 1.466E-04 -4.964E-06 4 H 14.1137 13.4428 14.3899 1.559E-04 -1.467E-04 -4.996E-06 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 3.39087E-06 NORM = 7.74376E-07 NUCLEAR GRADIENT: MAX. COMPONENT = 1.85810E-04 NORM = 1.13388E-04 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE N 1 0.300 H 3 0.031 (K+E1+L+N+X) TOTAL ENERGY = -11.70262790 A.U. (K) KINETIC ENERGY = 6.82017266 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.41330835 A.U. (S) ESELF = 9.30865321 A.U. (R) ESR = 0.83100790 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -8.64183905 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 2.10276888 A.U. (X) EXCHANGE-CORRELATION ENERGY = -3.57042203 A.U. GRADIENT CORRECTION ENERGY = -0.20871104 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 7112829 SCR 7112829 YLMB 2868678 YF 2590058 PSI 2590058 VR 2590058 XF 2590058 QRL 1807200 RHOE 1295029 GK 956226 ---------------------------------------------------------------- [PEAK NUMBER 104] PEAK MEMORY 27325112 = 218.6 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME GCENER 24 28.09 28.04 NEWD 24 26.10 26.15 FWFFT 145 23.79 23.86 RHOV 23 21.28 21.25 INVFFT 120 19.37 19.39 XCENER 24 19.07 19.06 S_INVFFT 97 8.40 8.45 QINIT 1 7.21 7.20 PHASE 265 4.45 4.54 S_FWFFT 51 4.15 4.19 FFT-G/S 296 3.79 3.69 GRADEN 24 3.53 3.57 RHOOFR 23 2.48 2.54 VPSI 27 2.39 2.37 VOFRHOB 24 1.84 1.78 VOFRHOT 24 1.65 1.64 EICALC 24 1.56 1.55 ODIIS 23 1.11 1.11 VDBINIT 2 1.04 1.05 RNLSM1 54 0.92 1.01 ATRHO 1 0.80 0.83 NLFORCE 23 0.76 0.80 RNLSM2 5 0.29 0.34 ---------------------------------------------------------------- TOTAL TIME 184.07 184.42 **************************************************************** CPU TIME : 0 HOURS 3 MINUTES 5.86 SECONDS ELAPSED TIME : 0 HOURS 32 MINUTES 14.99 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 14:13:14 2005