PROGRAM CPMD STARTED AT: Wed Jan 5 16:15:38 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-gly-md-equilib.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: 23276 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * MD equilibration of a glycine in gas phase. * * temperature control via rescaling. trans/rot correction. * ****************************************************************************** CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS ITERATIVE ORTHOGONALIZATION MAXIT: 30 EPS: 1.00E-06 MAXIMUM NUMBER OF STEPS: 1000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 1001 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: 4.0000 TIME STEP FOR IONS: 4.0000 TRAJECTORIES ARE SAVED ON FILE EVERY 10 STEPS TRAJEC.xyz IS SAVED ON FILE EVERY 10 STEPS ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED ION DYNAMICS WITH RESCALING OF VELOCITIES TEMPERATURE(KELVIN): 3.000000E+02 TOLERANCE: 3.000000E+01 SUBTRACT CENTER OF MASS VELOCITY EVERY 25 STEPS SUBTRACT ROTATION AROUND CENTER OF MASS EVERY 25 STEPS 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 1716/ 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 19608/ 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 65440/ 134796 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 103560/ 159344 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 107820/ 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: 10.78 SECONDS *** MDPT| THE NEW SIZE OF THE PROGRAM IS 108296/ 187288 kBYTES *** RV30| WARNING! NO WAVEFUNCTION VELOCITIES RESTART INFORMATION READ ON FILE ./RESTART *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 114168/ 318164 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 11.012405 13.136726 13.511301 2 C 13.425828 12.237300 14.801726 3 C 15.266207 14.635380 14.410601 4 O 17.252355 14.716745 15.631823 5 O 14.344209 16.139262 12.709750 6 H 11.985794 14.447538 12.157525 7 H 10.173302 14.472779 14.643407 8 H 9.722452 11.810774 12.882993 9 H 14.207661 10.611016 13.740050 10 H 13.004809 11.672880 16.767414 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 27 EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 11.012405 13.136726 13.511301 2 C 13.425828 12.237300 14.801726 3 C 15.266207 14.635380 14.410601 4 O 17.252355 14.716745 15.631823 5 O 14.344209 16.139262 12.709750 6 H 11.985794 14.447538 12.157525 7 H 10.173302 14.472779 14.643407 8 H 9.722452 11.810774 12.882993 9 H 14.207661 10.611016 13.740050 10 H 13.004809 11.672880 16.767414 **************************************************************** CPU TIME FOR INITIALIZATION: 19.35 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 N 11.0118 13.1382 13.5116 5.143E-03 -1.913E-02 -5.221E-03 2 C 13.4271 12.2372 14.8013 -6.941E-03 6.872E-04 7.914E-03 3 C 15.2647 14.6360 14.4111 7.338E-03 -7.444E-03 -2.356E-04 4 O 17.2527 14.7164 15.6322 -5.957E-03 3.396E-03 -6.776E-03 5 O 14.3444 16.1388 12.7091 -3.235E-03 4.615E-03 3.523E-03 6 H 11.9858 14.4426 12.1566 4.356E-03 8.346E-03 -2.742E-04 7 H 10.1751 14.4709 14.6389 -1.024E-02 -1.698E-03 8.851E-03 8 H 9.7242 11.8074 12.8847 3.908E-03 4.744E-03 7.898E-05 9 H 14.2052 10.6123 13.7407 -2.516E-03 2.045E-03 1.618E-03 10 H 13.0074 11.6674 16.7696 3.437E-03 9.211E-03 -7.449E-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 0.807 H 5 0.030 (K+E1+L+N+X) TOTAL ENERGY = -56.20324973 A.U. (K) KINETIC ENERGY = 28.22450675 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -41.29361512 A.U. (S) ESELF = 44.54855464 A.U. (R) ESR = 2.18891106 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -41.75745869 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 13.22980779 A.U. (X) EXCHANGE-CORRELATION ENERGY = -14.60649045 A.U. GRADIENT CORRECTION ENERGY = -0.72766920 A.U. NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU 1 0.00000 296.9 -56.20325 -56.19056 -56.19055 0.127E-04 19.57 2 0.00006 290.1 -56.20300 -56.19060 -56.19054 0.504E-04 19.74 3 0.00022 280.9 -56.20277 -56.19076 -56.19054 0.112E-03 19.55 4 0.00050 270.6 -56.20261 -56.19104 -56.19054 0.195E-03 19.38 5 0.00081 300.0 -56.20250 -56.18968 -56.18887 0.300E-03 19.37 6 0.00106 290.8 -56.20237 -56.18993 -56.18887 0.433E-03 19.65 7 0.00121 283.3 -56.20220 -56.19009 -56.18887 0.587E-03 19.67 8 0.00126 277.3 -56.20199 -56.19013 -56.18887 0.761E-03 19.47 9 0.00122 272.6 -56.20175 -56.19010 -56.18887 0.954E-03 19.33 10 0.00115 300.0 -56.20150 -56.18868 -56.18753 0.117E-02 19.49 11 0.00108 295.7 -56.20125 -56.18861 -56.18753 0.141E-02 19.67 12 0.00102 291.0 -56.20099 -56.18855 -56.18753 0.167E-02 19.63 13 0.00098 285.4 -56.20071 -56.18851 -56.18753 0.195E-02 19.43 14 0.00095 279.2 -56.20041 -56.18847 -56.18753 0.225E-02 19.31 15 0.00093 272.4 -56.20010 -56.18845 -56.18753 0.257E-02 19.59 16 0.00091 300.0 -56.19978 -56.18696 -56.18605 0.289E-02 19.76 17 0.00089 292.4 -56.19944 -56.18694 -56.18605 0.326E-02 19.58 18 0.00088 284.9 -56.19911 -56.18693 -56.18605 0.364E-02 19.37 19 0.00086 277.7 -56.19878 -56.18691 -56.18605 0.403E-02 19.41 20 0.00084 270.9 -56.19847 -56.18689 -56.18605 0.443E-02 19.60 21 0.00081 300.0 -56.19817 -56.18534 -56.18453 0.484E-02 19.51 22 0.00077 293.9 -56.19787 -56.18531 -56.18453 0.529E-02 19.28 23 0.00075 288.1 -56.19760 -56.18528 -56.18453 0.575E-02 19.10 24 0.00072 282.8 -56.19735 -56.18526 -56.18453 0.623E-02 19.08 25 0.00071 277.9 -56.19712 -56.18524 -56.18453 0.671E-02 19.15 26 0.00069 273.4 -56.19692 -56.18523 -56.18453 0.720E-02 19.41 27 0.00069 300.0 -56.19674 -56.18391 -56.18323 0.770E-02 19.51 28 0.00069 296.2 -56.19658 -56.18391 -56.18323 0.824E-02 19.36 29 0.00070 292.7 -56.19644 -56.18392 -56.18323 0.879E-02 19.21 30 0.00071 289.6 -56.19632 -56.18394 -56.18323 0.935E-02 19.06 31 0.00073 286.9 -56.19622 -56.18395 -56.18323 0.991E-02 19.05 32 0.00074 284.6 -56.19614 -56.18397 -56.18323 0.105E-01 19.28 33 0.00076 282.8 -56.19607 -56.18398 -56.18323 0.111E-01 19.38 34 0.00077 281.4 -56.19603 -56.18400 -56.18323 0.117E-01 19.71 35 0.00078 280.4 -56.19600 -56.18401 -56.18323 0.123E-01 19.36 36 0.00079 279.8 -56.19598 -56.18402 -56.18323 0.129E-01 19.07 37 0.00081 279.4 -56.19598 -56.18403 -56.18323 0.135E-01 19.09 38 0.00082 279.1 -56.19598 -56.18404 -56.18323 0.141E-01 19.23 39 0.00083 279.1 -56.19598 -56.18406 -56.18323 0.148E-01 19.39 40 0.00084 279.0 -56.19599 -56.18407 -56.18323 0.154E-01 19.47 41 0.00085 279.0 -56.19600 -56.18408 -56.18323 0.161E-01 19.31 42 0.00086 278.8 -56.19600 -56.18409 -56.18323 0.168E-01 19.16 43 0.00086 278.6 -56.19600 -56.18409 -56.18323 0.175E-01 19.11 44 0.00087 278.1 -56.19599 -56.18410 -56.18323 0.182E-01 19.41 45 0.00087 277.5 -56.19597 -56.18410 -56.18323 0.189E-01 19.58 46 0.00087 276.6 -56.19593 -56.18410 -56.18323 0.197E-01 19.67 47 0.00087 275.5 -56.19588 -56.18410 -56.18323 0.204E-01 19.49 48 0.00087 274.0 -56.19581 -56.18410 -56.18323 0.212E-01 19.20 49 0.00087 272.2 -56.19573 -56.18410 -56.18323 0.220E-01 19.19 50 0.00086 270.0 -56.19564 -56.18409 -56.18323 0.228E-01 19.40 51 0.00086 300.0 -56.19552 -56.18270 -56.18184 0.236E-01 19.45 52 0.00086 296.8 -56.19539 -56.18270 -56.18184 0.245E-01 19.32 53 0.00086 293.0 -56.19523 -56.18270 -56.18184 0.254E-01 19.20 54 0.00087 288.6 -56.19505 -56.18271 -56.18184 0.263E-01 19.09 55 0.00088 283.8 -56.19485 -56.18272 -56.18184 0.273E-01 19.11 56 0.00089 278.5 -56.19464 -56.18273 -56.18184 0.282E-01 19.25 57 0.00090 273.0 -56.19440 -56.18274 -56.18184 0.292E-01 19.37 58 0.00090 300.0 -56.19416 -56.18133 -56.18043 0.301E-01 19.46 59 0.00090 293.4 -56.19387 -56.18133 -56.18043 0.312E-01 19.27 60 0.00090 286.4 -56.19358 -56.18133 -56.18043 0.322E-01 19.15 61 0.00090 279.1 -56.19327 -56.18134 -56.18043 0.333E-01 19.06 62 0.00091 271.4 -56.19294 -56.18134 -56.18043 0.343E-01 19.20 63 0.00091 300.0 -56.19261 -56.17979 -56.17888 0.354E-01 19.35 64 0.00091 291.5 -56.19225 -56.17979 -56.17888 0.365E-01 19.47 65 0.00092 282.6 -56.19188 -56.17980 -56.17888 0.377E-01 19.40 66 0.00093 273.7 -56.19150 -56.17980 -56.17888 0.388E-01 19.25 67 0.00093 300.0 -56.19113 -56.17830 -56.17737 0.399E-01 19.11 68 0.00094 290.4 -56.19072 -56.17831 -56.17737 0.412E-01 19.05 69 0.00094 280.8 -56.19032 -56.17831 -56.17737 0.424E-01 19.25 70 0.00095 271.3 -56.18991 -56.17832 -56.17737 0.435E-01 19.35 71 0.00095 300.0 -56.18952 -56.17669 -56.17574 0.447E-01 19.47 72 0.00095 290.2 -56.18910 -56.17669 -56.17574 0.460E-01 19.32 73 0.00095 280.7 -56.18869 -56.17670 -56.17574 0.472E-01 19.19 74 0.00095 271.4 -56.18830 -56.17670 -56.17574 0.485E-01 19.11 75 0.00095 300.0 -56.18792 -56.17509 -56.17414 0.497E-01 19.08 76 0.00095 290.9 -56.18753 -56.17509 -56.17414 0.510E-01 19.31 77 0.00095 282.2 -56.18715 -56.17509 -56.17414 0.522E-01 19.38 78 0.00095 273.9 -56.18680 -56.17509 -56.17414 0.535E-01 19.46 79 0.00095 300.0 -56.18647 -56.17365 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19.38 407 0.00083 298.3 -56.22513 -56.21238 -56.21155 0.445E+00 19.48 408 0.00082 296.8 -56.22506 -56.21237 -56.21155 0.448E+00 18.52 409 0.00081 294.9 -56.22497 -56.21236 -56.21155 0.450E+00 17.29 410 0.00080 292.6 -56.22486 -56.21235 -56.21155 0.453E+00 17.21 411 0.00080 289.8 -56.22474 -56.21235 -56.21155 0.455E+00 17.28 412 0.00079 286.8 -56.22461 -56.21235 -56.21155 0.458E+00 17.10 413 0.00079 283.5 -56.22447 -56.21235 -56.21155 0.460E+00 16.99 414 0.00079 280.0 -56.22432 -56.21235 -56.21155 0.463E+00 17.07 415 0.00079 276.4 -56.22416 -56.21234 -56.21155 0.465E+00 17.27 416 0.00079 272.8 -56.22400 -56.21234 -56.21155 0.467E+00 17.08 417 0.00079 300.0 -56.22385 -56.21102 -56.21024 0.469E+00 17.27 418 0.00079 296.2 -56.22368 -56.21102 -56.21024 0.471E+00 17.19 419 0.00079 292.3 -56.22352 -56.21103 -56.21024 0.473E+00 17.03 420 0.00081 288.4 -56.22337 -56.21104 -56.21024 0.475E+00 17.01 421 0.00082 284.7 -56.22322 -56.21105 -56.21024 0.477E+00 17.01 422 0.00083 281.4 -56.22309 -56.21106 -56.21023 0.479E+00 17.02 423 0.00083 278.5 -56.22297 -56.21107 -56.21023 0.480E+00 17.04 424 0.00083 276.0 -56.22287 -56.21107 -56.21023 0.482E+00 17.01 425 0.00083 274.0 -56.22278 -56.21106 -56.21023 0.483E+00 17.00 426 0.00082 272.6 -56.22271 -56.21106 -56.21023 0.484E+00 17.01 427 0.00081 271.6 -56.22266 -56.21105 -56.21023 0.486E+00 17.10 428 0.00081 271.1 -56.22263 -56.21104 -56.21023 0.487E+00 17.00 429 0.00080 270.9 -56.22261 -56.21103 -56.21023 0.488E+00 17.02 430 0.00079 271.1 -56.22262 -56.21103 -56.21023 0.489E+00 17.10 431 0.00079 271.7 -56.22264 -56.21103 -56.21023 0.489E+00 17.06 432 0.00079 272.5 -56.22268 -56.21103 -56.21023 0.490E+00 17.03 433 0.00080 273.6 -56.22273 -56.21103 -56.21024 0.491E+00 17.14 **************************************************************** * * * CPMD RECEIVED THE SOFT EXIT REQUEST * * THE COMMAND WAS ISSUED AT Wed Jan 5 18:39:42 2005 * * * **************************************************************** RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.907794E-03 0.101073E-03 IONIC TEMPERATURE 304.18 16.36 DENSITY FUNCTIONAL ENERGY -56.204901 0.143710E-01 CLASSICAL ENERGY -56.191898 0.142323E-01 CONSERVED ENERGY -56.190990 0.142576E-01 NOSE ENERGY ELECTRONS 0.000000 0.00000 NOSE ENERGY IONS 0.000000 0.00000 CONSTRAINTS ENERGY 0.000000 0.00000 ION DISPLACEMENT 0.185624 0.138142 CPU TIME 19.2591 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 10.893878 13.109183 13.738136 2 C 13.386127 12.215868 14.667580 3 C 15.243881 14.431164 14.432390 4 O 17.171678 14.823205 15.695069 5 O 14.522850 16.218929 12.542159 6 H 12.859694 15.733296 12.121690 7 H 9.600195 13.387438 15.135472 8 H 10.132237 11.699119 12.608906 9 H 13.955495 10.567142 13.518377 10 H 13.359218 11.749314 16.648341 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 7.10421E-04 NORM = 5.36235E-05 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 0.304 C 2 0.105 O 2 0.809 H 5 0.032 (K+E1+L+N+X) TOTAL ENERGY = -56.22273196 A.U. (K) KINETIC ENERGY = 28.27338668 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -41.18144193 A.U. (S) ESELF = 44.54855464 A.U. (R) ESR = 2.32766649 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -41.90626992 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 13.21803251 A.U. (X) EXCHANGE-CORRELATION ENERGY = -14.62643931 A.U. GRADIENT CORRECTION ENERGY = -0.73487496 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS SCR 7012699 EIGRB 5373540 YF 2590058 PSI 2590058 VR 2590058 XF 2590058 YLMB 2418093 QRAD 1527840 QRL 1454400 RHOE 1295029 ---------------------------------------------------------------- [PEAK NUMBER 107] PEAK MEMORY 34632640 = 277.1 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME NEWD 434 2794.58 2795.00 RHOV 434 1080.49 1080.63 S_INVFFT 6944 639.15 638.60 GCENER 434 500.45 500.78 FWFFT 2605 461.75 461.73 INVFFT 2170 378.21 378.02 RNLSM2 434 352.72 509.67 XCENER 434 336.00 336.18 S_FWFFT 3472 299.51 299.47 FFT-G/S 20832 299.17 300.43 RNLSM1 868 224.82 329.07 VPSI 434 189.07 188.55 RHOOFR 434 188.04 188.34 NLFORCE 434 155.20 155.21 PHASE 4775 93.97 94.03 EICALC 434 69.86 69.82 GRADEN 434 69.06 69.05 VOFRHOT 434 67.68 67.55 ROTATE 2605 37.11 36.93 VOFRHOB 434 33.89 34.05 PHFAC 434 30.31 30.37 ---------------------------------------------------------------- TOTAL TIME 8301.03 8563.49 **************************************************************** CPU TIME : 2 HOURS 19 MINUTES 29.60 SECONDS ELAPSED TIME : 2 HOURS 24 MINUTES 4.84 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 18:39:43 2005 **************************************************************** * * * CPMD RECEIVED THE SOFT EXIT REQUEST * * THE COMMAND WAS ISSUED AT Wed Jan 5 18:39:43 2005 * * * ****************************************************************