PROGRAM CPMD STARTED AT: Wed Jan 5 17:02:07 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: 6-nh3-md-cont.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: 23360 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * ammonia molecule. * * continuation of molecular dynamics with vanderbilt uspp. * ****************************************************************************** CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS RESTART WITH OLD VELOCITIES RESTART WITH LATEST RESTART FILE 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 AN ISOLATED MOLECULE FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 3.0000 TIME STEP FOR IONS: 3.0000 TRAJECTORIES ARE SAVED ON FILE EVERY 5 STEPS TRAJEC.xyz IS SAVED ON FILE EVERY 5 STEPS ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED ION DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED 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: 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 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: 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 21340/ 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 60312/ 131476 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 99260/ 151224 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 104304/ 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: 10.07 SECONDS *** MDPT| THE NEW SIZE OF THE PROGRAM IS 104832/ 165232 kBYTES *** RESTART INFORMATION READ ON FILE ./RESTART.1 *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 108632/ 252944 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 14.936672 15.130977 15.087264 2 H 15.886853 15.526880 13.456968 3 H 13.628882 13.731092 14.899410 4 H 16.431048 14.379131 16.068315 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 6 EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 14.936672 15.130977 15.087264 2 H 15.886853 15.526880 13.456968 3 H 13.628882 13.731092 14.899410 4 H 16.431048 14.379131 16.068315 **************************************************************** FILE ENERGIES EXISTS, NEW DATA WILL BE APPENDED CPU TIME FOR INITIALIZATION: 8.92 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 N 14.9365 15.1305 15.0870 1.863E-02 6.987E-03 1.064E-02 2 H 15.8867 15.5282 13.4583 -1.261E-02 -1.155E-04 -1.439E-02 3 H 13.6319 13.7320 14.9033 -1.336E-03 -3.778E-03 -8.798E-03 4 H 16.4307 14.3842 16.0670 -3.899E-03 -3.669E-03 1.291E-02 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 0.301 H 3 0.032 (K+E1+L+N+X) TOTAL ENERGY = -11.69919358 A.U. (K) KINETIC ENERGY = 6.84108239 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.39180001 A.U. (S) ESELF = 9.30865321 A.U. (R) ESR = 0.85151369 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -8.67705913 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 2.10549947 A.U. (X) EXCHANGE-CORRELATION ENERGY = -3.57691629 A.U. GRADIENT CORRECTION ENERGY = -0.20879182 A.U. NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU 1 0.00051 651.2 -11.69919 -11.69301 -11.69250 0.142E-04 9.24 2 0.00050 636.0 -11.69904 -11.69300 -11.69250 0.485E-04 9.13 3 0.00049 618.3 -11.69886 -11.69299 -11.69250 0.109E-03 9.23 4 0.00048 598.5 -11.69866 -11.69298 -11.69250 0.195E-03 8.86 5 0.00048 577.2 -11.69846 -11.69298 -11.69250 0.304E-03 9.22 FILE ./TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED FILE ./TRAJEC.xyz EXISTS, NEW DATA WILL BE APPENDED 6 0.00049 554.7 -11.69826 -11.69299 -11.69250 0.435E-03 8.90 7 0.00051 531.7 -11.69806 -11.69301 -11.69250 0.586E-03 9.08 8 0.00053 508.5 -11.69786 -11.69303 -11.69250 0.756E-03 9.13 9 0.00054 485.4 -11.69765 -11.69304 -11.69250 0.943E-03 9.02 10 0.00055 462.5 -11.69744 -11.69305 -11.69250 0.114E-02 9.25 11 0.00055 439.9 -11.69722 -11.69305 -11.69250 0.136E-02 8.98 12 0.00054 417.7 -11.69701 -11.69304 -11.69250 0.159E-02 9.21 13 0.00053 395.8 -11.69678 -11.69302 -11.69250 0.183E-02 9.06 14 0.00051 374.2 -11.69656 -11.69300 -11.69250 0.207E-02 9.23 15 0.00049 353.0 -11.69634 -11.69298 -11.69250 0.233E-02 8.82 16 0.00046 332.0 -11.69612 -11.69296 -11.69250 0.259E-02 9.22 17 0.00045 311.4 -11.69590 -11.69294 -11.69250 0.285E-02 8.94 18 0.00043 291.3 -11.69569 -11.69292 -11.69250 0.311E-02 9.03 19 0.00041 271.8 -11.69549 -11.69291 -11.69250 0.338E-02 9.20 20 0.00040 253.1 -11.69530 -11.69289 -11.69250 0.364E-02 8.97 21 0.00038 235.3 -11.69511 -11.69288 -11.69250 0.390E-02 9.28 22 0.00037 218.7 -11.69494 -11.69286 -11.69250 0.416E-02 9.05 23 0.00035 203.4 -11.69478 -11.69285 -11.69250 0.441E-02 9.22 24 0.00034 189.7 -11.69464 -11.69283 -11.69250 0.465E-02 9.01 25 0.00032 177.8 -11.69451 -11.69282 -11.69250 0.488E-02 9.21 26 0.00031 167.6 -11.69440 -11.69281 -11.69250 0.511E-02 8.82 27 0.00030 159.4 -11.69431 -11.69280 -11.69250 0.532E-02 9.20 28 0.00029 153.1 -11.69424 -11.69279 -11.69250 0.552E-02 8.95 29 0.00029 148.9 -11.69420 -11.69279 -11.69250 0.571E-02 9.01 30 0.00029 146.6 -11.69418 -11.69279 -11.69250 0.589E-02 9.23 31 0.00029 146.4 -11.69418 -11.69279 -11.69250 0.606E-02 8.96 32 0.00029 148.2 -11.69419 -11.69279 -11.69250 0.621E-02 9.28 33 0.00029 151.9 -11.69423 -11.69279 -11.69250 0.636E-02 9.17 34 0.00029 157.6 -11.69429 -11.69279 -11.69250 0.649E-02 9.22 35 0.00030 165.1 -11.69436 -11.69279 -11.69250 0.661E-02 8.97 36 0.00030 174.5 -11.69446 -11.69280 -11.69250 0.672E-02 9.21 37 0.00031 185.6 -11.69457 -11.69281 -11.69250 0.683E-02 8.82 38 0.00032 198.5 -11.69470 -11.69282 -11.69250 0.692E-02 9.17 39 0.00034 212.9 -11.69485 -11.69283 -11.69250 0.701E-02 8.99 40 0.00035 228.9 -11.69502 -11.69284 -11.69250 0.709E-02 9.03 41 0.00036 246.3 -11.69520 -11.69286 -11.69250 0.717E-02 9.26 42 0.00037 264.9 -11.69539 -11.69287 -11.69250 0.725E-02 8.94 43 0.00039 284.7 -11.69559 -11.69288 -11.69250 0.732E-02 9.25 44 0.00040 305.5 -11.69580 -11.69290 -11.69250 0.739E-02 9.16 45 0.00042 327.0 -11.69602 -11.69291 -11.69250 0.747E-02 9.22 46 0.00043 349.2 -11.69624 -11.69293 -11.69250 0.755E-02 8.90 47 0.00044 371.8 -11.69647 -11.69294 -11.69250 0.763E-02 9.23 48 0.00046 394.6 -11.69670 -11.69295 -11.69250 0.772E-02 8.85 49 0.00047 417.6 -11.69693 -11.69296 -11.69250 0.782E-02 9.12 50 0.00048 440.4 -11.69716 -11.69297 -11.69250 0.794E-02 9.07 51 0.00048 462.9 -11.69738 -11.69298 -11.69250 0.806E-02 9.04 52 0.00049 485.0 -11.69760 -11.69299 -11.69250 0.820E-02 9.27 53 0.00050 506.4 -11.69781 -11.69300 -11.69250 0.835E-02 8.95 54 0.00051 527.2 -11.69802 -11.69301 -11.69250 0.852E-02 9.24 55 0.00052 547.0 -11.69822 -11.69302 -11.69250 0.871E-02 9.10 56 0.00054 565.9 -11.69841 -11.69303 -11.69250 0.892E-02 9.23 57 0.00055 583.7 -11.69859 -11.69304 -11.69250 0.916E-02 8.86 58 0.00055 600.4 -11.69875 -11.69305 -11.69250 0.941E-02 9.22 59 0.00056 615.7 -11.69891 -11.69306 -11.69250 0.969E-02 8.92 60 0.00056 629.8 -11.69905 -11.69306 -11.69250 0.100E-01 9.06 61 0.00057 642.5 -11.69917 -11.69307 -11.69250 0.103E-01 9.14 62 0.00057 653.8 -11.69928 -11.69307 -11.69250 0.107E-01 8.99 63 0.00057 663.7 -11.69938 -11.69307 -11.69250 0.111E-01 9.26 64 0.00057 672.1 -11.69946 -11.69307 -11.69250 0.115E-01 9.02 65 0.00058 679.1 -11.69952 -11.69307 -11.69250 0.119E-01 9.23 66 0.00058 684.6 -11.69958 -11.69307 -11.69250 0.124E-01 9.03 67 0.00058 688.7 -11.69962 -11.69307 -11.69250 0.129E-01 9.23 68 0.00058 691.4 -11.69964 -11.69308 -11.69250 0.134E-01 8.83 69 0.00058 692.7 -11.69966 -11.69308 -11.69250 0.140E-01 9.20 70 0.00058 692.7 -11.69966 -11.69308 -11.69250 0.146E-01 8.93 71 0.00058 691.4 -11.69965 -11.69308 -11.69250 0.152E-01 9.01 72 0.00058 689.0 -11.69962 -11.69308 -11.69250 0.158E-01 9.22 73 0.00058 685.4 -11.69959 -11.69308 -11.69250 0.165E-01 8.99 74 0.00057 680.8 -11.69954 -11.69307 -11.69250 0.172E-01 9.27 75 0.00056 675.2 -11.69947 -11.69306 -11.69250 0.179E-01 9.06 76 0.00055 668.6 -11.69940 -11.69305 -11.69250 0.187E-01 9.22 77 0.00055 661.3 -11.69932 -11.69304 -11.69250 0.194E-01 8.99 78 0.00054 653.3 -11.69924 -11.69303 -11.69250 0.202E-01 9.22 79 0.00053 644.6 -11.69915 -11.69303 -11.69250 0.210E-01 8.82 80 0.00052 635.3 -11.69906 -11.69302 -11.69250 0.219E-01 9.19 81 0.00051 625.7 -11.69896 -11.69301 -11.69250 0.227E-01 8.95 82 0.00050 615.6 -11.69885 -11.69300 -11.69250 0.236E-01 9.03 83 0.00049 605.3 -11.69874 -11.69299 -11.69250 0.244E-01 9.24 84 0.00048 594.9 -11.69863 -11.69298 -11.69250 0.253E-01 8.94 85 0.00047 584.4 -11.69852 -11.69296 -11.69250 0.262E-01 9.26 86 0.00046 573.8 -11.69840 -11.69295 -11.69250 0.271E-01 9.16 87 0.00045 563.4 -11.69829 -11.69294 -11.69250 0.281E-01 9.22 88 0.00044 553.2 -11.69819 -11.69293 -11.69250 0.290E-01 8.93 89 0.00043 543.2 -11.69809 -11.69293 -11.69250 0.299E-01 9.20 90 0.00043 533.5 -11.69799 -11.69292 -11.69250 0.309E-01 8.83 91 0.00042 524.2 -11.69790 -11.69292 -11.69250 0.318E-01 9.14 92 0.00042 515.3 -11.69781 -11.69291 -11.69250 0.328E-01 9.02 93 0.00041 507.0 -11.69773 -11.69291 -11.69250 0.338E-01 9.04 94 0.00041 499.2 -11.69765 -11.69291 -11.69250 0.347E-01 9.26 95 0.00041 492.0 -11.69758 -11.69290 -11.69250 0.357E-01 8.94 96 0.00040 485.4 -11.69751 -11.69290 -11.69250 0.366E-01 9.24 97 0.00040 479.6 -11.69745 -11.69290 -11.69250 0.376E-01 9.13 98 0.00040 474.6 -11.69740 -11.69289 -11.69250 0.385E-01 9.23 99 0.00040 470.3 -11.69736 -11.69289 -11.69250 0.395E-01 8.87 100 0.00039 466.9 -11.69732 -11.69289 -11.69250 0.404E-01 9.22 101 0.00039 464.2 -11.69730 -11.69289 -11.69250 0.413E-01 8.90 102 0.00039 462.5 -11.69728 -11.69289 -11.69250 0.423E-01 9.07 103 0.00039 461.6 -11.69727 -11.69289 -11.69250 0.432E-01 9.13 104 0.00039 461.5 -11.69727 -11.69289 -11.69250 0.441E-01 9.01 105 0.00040 462.3 -11.69728 -11.69289 -11.69250 0.450E-01 9.27 106 0.00040 463.9 -11.69730 -11.69289 -11.69250 0.459E-01 9.01 107 0.00040 466.3 -11.69733 -11.69290 -11.69250 0.468E-01 9.22 108 0.00040 469.5 -11.69736 -11.69290 -11.69250 0.477E-01 9.04 109 0.00041 473.4 -11.69740 -11.69290 -11.69250 0.486E-01 9.20 110 0.00041 478.0 -11.69745 -11.69290 -11.69250 0.494E-01 8.83 111 0.00041 483.3 -11.69750 -11.69291 -11.69250 0.503E-01 9.20 112 0.00042 489.3 -11.69756 -11.69291 -11.69250 0.511E-01 8.95 113 0.00042 495.8 -11.69763 -11.69292 -11.69250 0.520E-01 9.02 114 0.00043 502.9 -11.69770 -11.69293 -11.69250 0.528E-01 9.31 115 0.00044 510.4 -11.69778 -11.69293 -11.69250 0.537E-01 9.11 116 0.00044 518.4 -11.69787 -11.69294 -11.69250 0.545E-01 9.41 117 0.00045 526.8 -11.69795 -11.69295 -11.69250 0.553E-01 9.09 118 0.00046 535.3 -11.69804 -11.69295 -11.69250 0.561E-01 9.29 119 0.00046 544.1 -11.69813 -11.69296 -11.69250 0.569E-01 9.16 120 0.00047 552.9 -11.69822 -11.69297 -11.69250 0.577E-01 9.23 121 0.00048 561.6 -11.69831 -11.69297 -11.69250 0.585E-01 8.88 122 0.00049 570.2 -11.69840 -11.69298 -11.69250 0.593E-01 9.22 123 0.00050 578.6 -11.69849 -11.69299 -11.69250 0.601E-01 8.88 124 0.00051 586.6 -11.69858 -11.69301 -11.69250 0.609E-01 9.08 125 0.00052 594.2 -11.69866 -11.69302 -11.69250 0.617E-01 9.11 126 0.00053 601.3 -11.69874 -11.69303 -11.69250 0.625E-01 9.02 127 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0.217E-01 9.28 571 0.00056 650.5 -11.69924 -11.69306 -11.69250 0.215E-01 8.94 572 0.00056 646.7 -11.69920 -11.69306 -11.69250 0.213E-01 9.25 573 0.00056 641.8 -11.69915 -11.69305 -11.69250 0.212E-01 9.14 574 0.00056 635.9 -11.69909 -11.69305 -11.69250 0.211E-01 9.23 575 0.00056 628.9 -11.69903 -11.69305 -11.69250 0.210E-01 8.87 576 0.00056 620.9 -11.69895 -11.69306 -11.69250 0.209E-01 9.22 577 0.00056 611.7 -11.69887 -11.69306 -11.69250 0.208E-01 8.91 578 0.00056 601.5 -11.69877 -11.69305 -11.69250 0.208E-01 9.06 579 0.00055 590.2 -11.69866 -11.69305 -11.69250 0.207E-01 9.14 580 0.00055 577.8 -11.69853 -11.69304 -11.69250 0.207E-01 9.14 581 0.00054 564.5 -11.69840 -11.69304 -11.69250 0.208E-01 9.40 582 0.00053 550.1 -11.69826 -11.69303 -11.69250 0.208E-01 9.07 583 0.00053 534.9 -11.69811 -11.69303 -11.69250 0.209E-01 9.40 584 0.00053 518.8 -11.69795 -11.69302 -11.69250 0.209E-01 9.30 585 0.00052 501.9 -11.69779 -11.69302 -11.69250 0.210E-01 9.35 586 0.00052 484.3 -11.69761 -11.69301 -11.69250 0.211E-01 9.16 **************************************************************** * * * CPMD RECEIVED THE SOFT EXIT REQUEST * * THE COMMAND WAS ISSUED AT Wed Jan 5 18:32:13 2005 * * * **************************************************************** RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.471009E-03 0.878038E-04 IONIC TEMPERATURE 485.75 178.32 DENSITY FUNCTIONAL ENERGY -11.697582 0.177304E-02 CLASSICAL ENERGY -11.692968 0.883601E-04 CONSERVED ENERGY -11.692497 0.790745E-06 NOSE ENERGY ELECTRONS 0.000000 0.00000 NOSE ENERGY IONS 0.000000 0.00000 CONSTRAINTS ENERGY 0.000000 0.00000 ION DISPLACEMENT 0.368904E-01 0.274738E-01 CPU TIME 9.1571 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 14.946718 15.101921 15.076886 2 H 15.856705 15.699326 13.435847 3 H 13.571414 13.829341 14.955436 4 H 16.376076 14.518682 16.183949 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 1.10038E-03 NORM = 8.21557E-05 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 0.313 H 3 0.032 (K+E1+L+N+X) TOTAL ENERGY = -11.69761350 A.U. (K) KINETIC ENERGY = 6.86711032 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.35921483 A.U. (S) ESELF = 9.30865321 A.U. (R) ESR = 0.88189490 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -8.73789336 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 2.11746125 A.U. (X) EXCHANGE-CORRELATION ENERGY = -3.58507690 A.U. GRADIENT CORRECTION ENERGY = -0.20902794 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS SCR 7112829 YLMB 2868678 YF 2590058 PSI 2590058 VR 2590058 XF 2590058 QRL 1807200 RHOE 1295029 GK 956226 QRAD 855720 ---------------------------------------------------------------- [PEAK NUMBER 98] PEAK MEMORY 26297363 = 210.4 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME NEWD 587 1232.75 1232.76 GCENER 587 710.04 709.85 RHOV 587 653.08 653.26 FWFFT 3523 640.32 640.10 INVFFT 2935 524.72 524.83 XCENER 587 472.63 472.69 S_INVFFT 2348 227.45 226.83 PHASE 6458 133.79 133.90 FFT-G/S 7044 111.55 111.94 S_FWFFT 1174 105.51 105.81 GRADEN 587 105.44 105.79 VOFRHOT 587 85.19 85.42 RHOOFR 587 81.87 81.80 VPSI 587 68.75 68.94 VOFRHOB 587 53.65 53.54 EICALC 587 45.43 45.50 RNLSM2 587 42.41 48.71 RNLSM1 1174 22.23 26.42 NLFORCE 587 22.22 22.12 ---------------------------------------------------------------- TOTAL TIME 5339.03 5350.22 **************************************************************** CPU TIME : 1 HOURS 29 MINUTES 45.16 SECONDS ELAPSED TIME : 1 HOURS 30 MINUTES 6.25 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 18:32:13 2005 **************************************************************** * * * CPMD RECEIVED THE SOFT EXIT REQUEST * * THE COMMAND WAS ISSUED AT Wed Jan 5 18:32:13 2005 * * * ****************************************************************