PROGRAM CPMD STARTED AT: Wed Jan 5 15:54:51 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-gly-opt.inp THIS JOB RUNS ON: opt13 THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/04-gly THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/04-gly THE PROCESS ID IS: 23232 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Wavefunction and Geometry Optimiztion * * of a Glycine molecule in gas phase. * * NOTE: the we request only moderate precision for the geometry. * * and limit the maximum number of steps. * ****************************************************************************** OPTIMIZATION OF IONIC POSITIONS PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 200 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 201 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-06 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 7 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 50 FULL ELECTRONIC GRADIENT IS USED CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 1.000000E-02 GEOMETRY OPTIMIZATION BY LOW-MEMORY BFGS GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION) SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 2000 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 1704/ 49776 kBYTES *** >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<< ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 N 10.987436 13.131875 13.468706 3 2 C 13.438036 12.178637 14.828613 3 3 C 15.268374 14.655943 14.420429 3 4 O 17.266557 14.715263 15.633500 3 5 O 14.338897 16.170299 12.691970 3 6 H 11.969727 14.427276 12.175075 3 7 H 10.193959 14.506482 14.645546 3 8 H 9.725479 11.809643 12.888917 3 9 H 14.214852 10.617428 13.738530 3 10 H 12.991638 11.667640 16.764726 3 **************************************************************** NUMBER OF STATES: 15 NUMBER OF ELECTRONS: 30.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 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 ============================================================ | 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 | ------------------------------------------------------------ | carbon C-A + B88gx + LYPgc exchange-corr | | z = 6.00 zv = 4.00 exfact = 1.00000 | | etot = -10.70828 | | index orbital occupation energy | | 1 200 2.00 -1.00 | | 2 210 2.00 -0.38 | | 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 = 491 rcloc = 1.0000 | | ibeta l epsilon rcut iptype | | 1 0 -1.20 1.10 2 | | 2 0 0.20 1.10 2 | | 3 1 -0.60 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 2- 3-2004 | ------------------------------------------------------------ | oxygen C-A + B88gx + LYPgc exchange-corr | | z = 8.00 zv = 6.00 exfact = 1.00000 | | etot = -31.57898 | | index orbital occupation energy | | 1 200 2.00 -1.75 | | 2 210 4.00 -0.66 | | 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 = 507 rcloc = 1.0000 | | ibeta l epsilon rcut iptype | | 1 0 -1.75 1.20 2 | | 2 0 -0.20 1.20 2 | | 3 1 -0.80 1.20 2 | | 4 1 0.20 1.20 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 * * C 12.0112 1.2000 NO VANDERBILT * * O 15.9994 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 19596/ 79524 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.): 28.34589 CELL DIMENSION: 28.3459 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 22775.62400 LATTICE VECTOR A1(BOHR): 28.3459 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 28.3459 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 28.3459 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0353 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0353 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0353 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: 23969 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 268677 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 65428/ 134796 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 103548/ 159344 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 107808/ 163544 kBYTES *** GENERATE ATOMIC BASIS SET N SLATER ORBITALS 2S ALPHA= 1.9237 OCCUPATION= 2.00 2P ALPHA= 1.9170 OCCUPATION= 3.00 C SLATER ORBITALS 2S ALPHA= 1.6083 OCCUPATION= 2.00 2P ALPHA= 1.5679 OCCUPATION= 2.00 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: 10.62 SECONDS *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 108296/ 206436 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 108456/ 337312 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 154260/ 348176 kBYTES *** ATRHO| CHARGE(R-SPACE): 30.000000 (G-SPACE): 30.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 10.987436 13.131875 13.468706 2 C 13.438036 12.178637 14.828613 3 C 15.268374 14.655943 14.420429 4 O 17.266557 14.715263 15.633500 5 O 14.338897 16.170299 12.691970 6 H 11.969727 14.427276 12.175075 7 H 10.193959 14.506482 14.645546 8 H 9.725479 11.809643 12.888917 9 H 14.214852 10.617428 13.738530 10 H 12.991638 11.667640 16.764726 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 27 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 10.987436 13.131875 13.468706 2 C 13.438036 12.178637 14.828613 3 C 15.268374 14.655943 14.420429 4 O 17.266557 14.715263 15.633500 5 O 14.338897 16.170299 12.691970 6 H 11.969727 14.427276 12.175075 7 H 10.193959 14.506482 14.645546 8 H 9.725479 11.809643 12.888917 9 H 14.214852 10.617428 13.738530 10 H 12.991638 11.667640 16.764726 **************************************************************** CPU TIME FOR INITIALIZATION 14.11 SECONDS ================================================================ = GEOMETRY OPTIMIZATION = ================================================================ NFI GEMAX CNORM ETOT DETOT TCPU EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS 1 4.276E-02 8.600E-03 -54.459397 -5.446E+01 14.11 2 3.540E-02 7.089E-03 -55.146322 -6.869E-01 14.10 3 1.662E-02 9.377E-04 -56.106832 -9.605E-01 13.78 4 5.734E-03 6.625E-04 -56.171526 -6.469E-02 14.50 5 4.399E-03 2.334E-04 -56.190844 -1.932E-02 13.75 6 2.686E-03 1.610E-04 -56.196697 -5.852E-03 14.29 7 1.625E-03 8.672E-05 -56.198695 -1.999E-03 14.19 8 1.027E-03 5.160E-05 -56.199700 -1.005E-03 14.02 9 5.936E-04 3.247E-05 -56.200081 -3.806E-04 14.57 10 3.596E-04 2.485E-05 -56.200221 -1.401E-04 13.82 11 2.057E-04 1.434E-05 -56.200311 -9.047E-05 14.35 12 1.654E-04 1.289E-05 -56.200342 -3.125E-05 14.18 13 1.168E-04 7.490E-06 -56.200365 -2.218E-05 14.01 14 9.451E-05 5.480E-06 -56.200375 -9.943E-06 14.58 15 6.991E-05 3.723E-06 -56.200381 -6.557E-06 13.80 16 4.931E-05 2.442E-06 -56.200384 -2.624E-06 14.36 17 3.339E-05 1.653E-06 -56.200385 -1.029E-06 14.17 18 2.328E-05 1.103E-06 -56.200385 -4.502E-07 14.06 19 1.762E-05 8.301E-07 -56.200385 -1.819E-07 14.55 20 1.109E-05 5.098E-07 -56.200386 -1.042E-07 13.80 21 7.209E-06 4.551E-07 -56.200386 -3.213E-08 14.38 22 5.272E-06 2.672E-07 -56.200386 -1.695E-08 14.15 23 3.978E-06 2.189E-07 -56.200386 -5.984E-09 14.06 24 2.549E-06 1.552E-07 -56.200386 2.605E-09 14.52 25 1.896E-06 1.110E-07 -56.200386 -1.169E-08 19.36 26 1.384E-06 7.983E-08 -56.200386 -3.440E-09 19.59 27 1.763E-05 1.152E-06 -56.200385 3.482E-07 19.83 28 6.147E-07 4.399E-08 -56.200386 -3.507E-07 19.56 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 10.9874 13.1319 13.4687 -1.418E-02 -1.016E-02 -2.486E-02 2 C 13.4380 12.1786 14.8286 6.143E-03 -2.697E-02 1.476E-02 3 C 15.2684 14.6559 14.4204 2.028E-03 4.722E-03 6.403E-03 4 O 17.2666 14.7153 15.6335 5.479E-03 -7.151E-04 9.541E-04 5 O 14.3389 16.1703 12.6920 -3.045E-03 1.435E-02 -1.054E-02 6 H 11.9697 14.4273 12.1751 -5.711E-03 -6.637E-03 7.640E-03 7 H 10.1940 14.5065 14.6455 4.746E-03 1.528E-02 4.680E-03 8 H 9.7255 11.8096 12.8889 6.740E-03 4.886E-03 4.917E-03 9 H 14.2149 10.6174 13.7385 7.011E-04 5.272E-03 7.752E-04 10 H 12.9916 11.6676 16.7647 -2.942E-03 1.499E-05 -4.950E-03 **************************************************************** *** TOTAL STEP NR. 28 GEOMETRY STEP NR. 1 *** *** GNMAX= 2.696964E-02 ETOT= -56.200386 *** *** GNORM= 9.829934E-03 DETOT= 0.000E+00 *** *** CNSTR= 0.000000E+00 TCPU= 418.45 *** **************************************************************** ENTERING LIMITED MEMORY BFGS OPTIMIZER L-BFGS INPUT OPTIONS: NREM: 20 NTRUST: 0 NRESTT: 0 NTRSTR: 0 L-BFGS COMPILED-IN OPTIONS: STEP_INI_L: 0.50000000 STEP_MIN_L: 0.00001000 STEP_MAX_L: 0.50000000 STEP_BMB_L: 0.00000010 JUMP=0, INITIALIZING L-BFGS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0538408 PERFORMED STEP SIZE: 0.0538408 1 2.082E-03 4.515E-04 -56.190880 9.505E-03 13.49 2 1.069E-03 1.508E-04 -56.200724 -9.844E-03 14.37 3 4.700E-04 7.095E-05 -56.202072 -1.348E-03 13.52 4 3.474E-04 3.935E-05 -56.202276 -2.034E-04 14.23 5 1.684E-04 1.831E-05 -56.202343 -6.685E-05 14.04 6 8.281E-05 8.974E-06 -56.202363 -2.002E-05 14.11 7 7.417E-05 4.593E-06 -56.202370 -7.437E-06 14.46 8 6.225E-05 2.586E-06 -56.202373 -2.816E-06 13.80 9 5.058E-05 1.733E-06 -56.202374 -9.821E-07 14.52 10 3.909E-05 1.113E-06 -56.202374 -4.366E-07 14.08 11 2.951E-05 7.267E-07 -56.202374 -1.552E-07 14.19 12 2.053E-05 4.267E-07 -56.202375 -8.770E-08 14.41 13 1.401E-05 3.208E-07 -56.202375 -1.928E-08 13.80 14 9.711E-06 2.234E-07 -56.202375 -2.345E-08 14.56 15 6.452E-06 1.570E-07 -56.202375 5.193E-09 14.05 16 5.523E-06 1.001E-07 -56.202375 -4.480E-09 14.20 17 4.439E-06 6.710E-08 -56.202375 7.262E-09 14.38 18 3.642E-06 4.404E-08 -56.202375 -3.558E-09 13.80 19 4.495E-06 8.080E-08 -56.202375 -1.931E-09 14.59 20 8.439E-06 2.475E-07 -56.202375 8.951E-09 14.00 21 1.003E-05 2.290E-07 -56.202375 1.879E-10 14.26 22 1.293E-05 3.003E-07 -56.202375 8.516E-09 14.35 23 5.953E-05 1.652E-06 -56.202374 4.824E-07 13.86 24 3.715E-06 1.252E-07 -56.202375 -5.007E-07 14.61 25 9.099E-07 5.171E-08 -56.202375 6.795E-10 13.96 26 1.990E-06 2.308E-08 -56.202375 -3.110E-09 19.50 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 11.0016 13.1420 13.4936 -4.245E-03 3.386E-03 -6.864E-03 2 C 13.4319 12.2056 14.8138 2.526E-03 -1.359E-02 4.860E-03 3 C 15.2663 14.6512 14.4140 -8.499E-05 7.454E-03 1.204E-03 4 O 17.2611 14.7160 15.6325 3.887E-03 -3.239E-04 2.845E-04 5 O 14.3419 16.1560 12.7025 -8.874E-04 7.145E-03 -2.775E-03 6 H 11.9754 14.4339 12.1674 -4.674E-03 -6.215E-03 4.308E-03 7 H 10.1892 14.4912 14.6409 7.487E-03 7.925E-03 -1.607E-03 8 H 9.7187 11.8048 12.8840 -2.342E-03 -3.337E-03 1.240E-04 9 H 14.2142 10.6122 13.7378 3.147E-03 1.628E-04 -1.191E-03 10 H 12.9946 11.6676 16.7697 -4.821E-03 -2.593E-03 1.490E-03 **************************************************************** *** TOTAL STEP NR. 54 GEOMETRY STEP NR. 2 *** *** GNMAX= 1.358628E-02 [2.70E-02] ETOT= -56.202375 *** *** GNORM= 4.773817E-03 DETOT= -1.989E-03 *** *** CNSTR= 0.000000E+00 TCPU= 373.15 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -56.200386 TO -56.202375 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0595859 PERFORMED STEP SIZE: 0.0595859 1 2.192E-03 4.223E-04 -56.193144 9.231E-03 13.63 2 9.420E-04 1.437E-04 -56.201837 -8.694E-03 14.13 3 4.179E-04 6.580E-05 -56.203081 -1.244E-03 14.00 4 3.621E-04 3.427E-05 -56.203280 -1.993E-04 13.99 5 2.057E-04 1.777E-05 -56.203344 -6.408E-05 14.41 6 1.049E-04 9.682E-06 -56.203366 -2.187E-05 13.74 7 6.610E-05 5.141E-06 -56.203376 -9.295E-06 14.49 8 4.617E-05 2.841E-06 -56.203379 -3.785E-06 14.09 9 2.828E-05 1.882E-06 -56.203380 -1.108E-06 14.20 10 2.121E-05 1.185E-06 -56.203381 -4.332E-07 14.41 11 1.631E-05 7.281E-07 -56.203381 -1.222E-07 13.81 12 1.208E-05 3.717E-07 -56.203381 -6.279E-08 14.56 13 8.738E-06 2.394E-07 -56.203381 -2.553E-08 14.04 14 6.469E-06 1.733E-07 -56.203381 -3.629E-09 14.22 15 4.484E-06 1.341E-07 -56.203381 -3.515E-09 14.25 16 2.957E-06 9.542E-08 -56.203381 -9.367E-09 13.95 17 1.673E-06 6.166E-08 -56.203381 9.489E-09 19.73 18 1.289E-06 3.947E-08 -56.203381 4.027E-10 19.49 19 1.067E-06 2.801E-08 -56.203381 -5.389E-09 19.30 20 1.234E-06 3.770E-08 -56.203381 -7.022E-09 19.56 21 1.743E-06 6.737E-08 -56.203381 8.587E-09 19.70 22 1.855E-06 6.819E-08 -56.203381 1.925E-09 19.65 23 2.220E-06 7.591E-08 -56.203381 -9.658E-09 19.46 24 1.424E-05 5.498E-07 -56.203381 5.592E-08 19.27 25 8.256E-07 5.475E-08 -56.203381 -4.594E-08 19.59 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 30.000000 IN R-SPACE = 30.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE N 1 0.310 C 2 0.103 O 2 0.808 H 5 0.030 (K+E1+L+N+X) TOTAL ENERGY = -56.20338109 A.U. (K) KINETIC ENERGY = 28.22444350 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -41.29554920 A.U. (S) ESELF = 44.54855464 A.U. (R) ESR = 2.18674608 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -41.75611642 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 13.23036738 A.U. (X) EXCHANGE-CORRELATION ENERGY = -14.60652636 A.U. GRADIENT CORRECTION ENERGY = -0.72765510 A.U. ATOM COORDINATES GRADIENTS (-FORCES) 1 N 11.0124 13.1367 13.5113 6.441E-04 -1.692E-04 2.693E-03 2 C 13.4258 12.2373 14.8017 -1.674E-03 1.780E-03 -1.664E-03 3 C 15.2662 14.6354 14.4106 1.960E-03 6.395E-03 -1.557E-04 4 O 17.2524 14.7167 15.6318 -2.111E-04 6.320E-04 -1.984E-03 5 O 14.3442 16.1393 12.7098 1.071E-03 2.369E-03 3.521E-03 6 H 11.9858 14.4475 12.1575 -4.015E-03 -5.314E-03 -1.277E-04 7 H 10.1733 14.4728 14.6434 7.324E-03 5.409E-03 -3.090E-03 8 H 9.7225 11.8108 12.8830 -4.119E-03 -2.405E-03 -8.454E-04 9 H 14.2077 10.6110 13.7401 4.613E-03 -4.166E-03 -2.894E-03 10 H 13.0048 11.6729 16.7674 -5.611E-03 -4.488E-03 4.374E-03 **************************************************************** *** TOTAL STEP NR. 79 GEOMETRY STEP NR. 3 *** *** GNMAX= 7.324430E-03 [3.17E-02] ETOT= -56.203381 *** *** GNORM= 3.477555E-03 DETOT= -1.006E-03 *** *** CNSTR= 0.000000E+00 TCPU= 401.68 *** **************************************************************** ================================================================ = END OF GEOMETRY OPTIMIZATION = ================================================================ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 N 11.0124 13.1367 13.5113 6.441E-04 -1.692E-04 2.693E-03 2 C 13.4258 12.2373 14.8017 -1.674E-03 1.780E-03 -1.664E-03 3 C 15.2662 14.6354 14.4106 1.960E-03 6.395E-03 -1.557E-04 4 O 17.2524 14.7167 15.6318 -2.111E-04 6.320E-04 -1.984E-03 5 O 14.3442 16.1393 12.7098 1.071E-03 2.369E-03 3.521E-03 6 H 11.9858 14.4475 12.1575 -4.015E-03 -5.314E-03 -1.277E-04 7 H 10.1733 14.4728 14.6434 7.324E-03 5.409E-03 -3.090E-03 8 H 9.7225 11.8108 12.8830 -4.119E-03 -2.405E-03 -8.454E-04 9 H 14.2077 10.6110 13.7401 4.613E-03 -4.166E-03 -2.894E-03 10 H 13.0048 11.6729 16.7674 -5.611E-03 -4.488E-03 4.374E-03 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 8.25640E-07 NORM = 5.47510E-08 NUCLEAR GRADIENT: MAX. COMPONENT = 7.32443E-03 NORM = 3.47756E-03 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 30.000000 IN R-SPACE = 30.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE N 1 0.310 C 2 0.103 O 2 0.808 H 5 0.030 (K+E1+L+N+X) TOTAL ENERGY = -56.20338109 A.U. (K) KINETIC ENERGY = 28.22444350 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -41.29554920 A.U. (S) ESELF = 44.54855464 A.U. (R) ESR = 2.18674608 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -41.75611642 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 13.23036738 A.U. (X) EXCHANGE-CORRELATION ENERGY = -14.60652636 A.U. GRADIENT CORRECTION ENERGY = -0.72765510 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS SCR 7012699 SCR 7012699 EIGRB 5373540 PSI 2590058 XF 2590058 YF 2590058 VR 2590058 PME 2516801 YLMB 2418093 QRAD 1527840 ---------------------------------------------------------------- [PEAK NUMBER 109] PEAK MEMORY 38385722 = 307.1 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME NEWD 80 229.65 229.70 RHOV 79 197.52 197.50 S_INVFFT 1279 118.91 118.83 GCENER 80 92.80 92.84 FWFFT 481 86.10 86.17 INVFFT 400 70.06 70.27 XCENER 80 62.02 62.02 S_FWFFT 647 56.42 56.40 FFT-G/S 3852 56.09 56.30 RNLSM1 171 42.75 62.42 VPSI 89 35.55 35.51 RHOOFR 79 34.84 34.83 NLFORCE 79 26.73 26.75 ODIIS 79 23.18 23.24 PHASE 881 17.65 17.57 EICALC 80 12.93 12.98 GRADEN 80 12.91 12.90 RNLSM2 14 11.46 16.51 QINIT 1 8.19 8.19 VOFRHOB 80 6.42 6.34 VOFRHOT 80 5.45 5.41 OVLAP 161 3.27 4.29 ---------------------------------------------------------------- TOTAL TIME 1210.90 1236.99 **************************************************************** CPU TIME : 0 HOURS 20 MINUTES 18.78 SECONDS ELAPSED TIME : 0 HOURS 20 MINUTES 47.70 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 16:15:38 2005