PROGRAM CPMD STARTED AT: Wed Jan 5 13:01:02 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-h2o-pbc-geo-linsc.inp THIS JOB RUNS ON: opt13 THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/02-h2o_pbc THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/02-h2o_pbc THE PROCESS ID IS: 22729 THE JOB WAS SUBMITTED BY: akohlmey THE JOB TIME LIMIT IS: 1500. SECONDS ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * single water molecule with pbc. * * geometry using adaptive convergence and * * linear scaling geometry optimizer. * * part 1 of visualization output. * ****************************************************************************** OPTIMIZATION OF IONIC POSITIONS PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM CPU TIME: 1500.00 MAXIMUM NUMBER OF STEPS: 100 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 101 SELF-CONSISTENT 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 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: 5 FULL ELECTRONIC GRADIENT IS USED CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 3.000000E-04 GEOMETRY OPTIMIZATION BY LOW-MEMORY BFGS 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: 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 1728/ 50320 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 O 10.000000 10.000000 10.000000 3 2 H 8.500000 9.000000 10.000000 3 3 H 11.500000 9.000000 10.000000 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 Thu Nov 30 13:19:26 1995 | ------------------------------------------------------------ | Atomic Symbol : O | | Atomic Number : 8 | | 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 4.0000 | | Full Potential Total Energy -75.023693 | | Trouiller-Martins normconserving PP | | n l rc energy | | 2 S 1.0500 -.87404 | | 2 P 1.0500 -.33186 | | 3 D 1.0500 -.33186 | | Number of Mesh Points : 631 | | Pseudoatom Total Energy -15.775323 | ============================================================ ============================================================ | hydrogen pseudopotential with | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Lee-Yang-Parr | | Exchange GC : Becke (1988) | | Correlation GC : Lee-Yang-Parr | | Von Barth-Car normconserving PP after P. Giannozzi | | ALPHA(CORE): .25 | | .2829559 -1.961599 .4051810 | | Note this is the PP used by Michiel Sprik | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * O 15.9994 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 20576/ 67652 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 20.00000 CELL DIMENSION: 20.0000 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 8000.00000 LATTICE VECTOR A1(BOHR): 20.0000 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 20.0000 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 20.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0500 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0500 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0500 REAL SPACE MESH: 108 108 108 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 39559 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 316426 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 34096/ 81912 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 73720/ 119704 kBYTES *** GENERATE ATOMIC BASIS SET 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: 0.88 SECONDS *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 79192/ 139644 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 79344/ 227392 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 81224/ 233580 kBYTES *** ATRHO| CHARGE(R-SPACE): 8.000000 (G-SPACE): 8.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 10.000000 10.000000 10.000000 2 H 8.500000 9.000000 10.000000 3 H 11.500000 9.000000 10.000000 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 6 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 10.000000 10.000000 10.000000 2 H 8.500000 9.000000 10.000000 3 H 11.500000 9.000000 10.000000 **************************************************************** DEFAULT WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-04 CPU TIME FOR INITIALIZATION 6.53 SECONDS ================================================================ = GEOMETRY OPTIMIZATION = ================================================================ NFI GEMAX CNORM ETOT DETOT TCPU EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS 1 4.082E-02 4.702E-03 -16.768409 -1.677E+01 3.99 2 2.360E-02 1.912E-03 -17.066259 -2.978E-01 4.03 3 1.190E-02 8.789E-04 -17.130679 -6.442E-02 4.02 4 5.077E-03 4.267E-04 -17.144081 -1.340E-02 4.03 5 3.466E-03 1.677E-04 -17.146522 -2.441E-03 4.06 6 1.530E-03 8.565E-05 -17.147088 -5.660E-04 4.06 7 5.760E-04 4.834E-05 -17.147241 -1.532E-04 4.09 8 3.633E-04 2.555E-05 -17.147297 -5.560E-05 4.06 9 1.395E-04 1.550E-05 -17.147310 -1.357E-05 4.06 10 1.159E-04 6.258E-06 -17.147316 -5.846E-06 4.08 11 4.584E-05 2.971E-06 -17.147317 -8.790E-07 4.05 12 3.066E-05 1.453E-06 -17.147317 -1.624E-07 4.06 13 1.798E-05 8.707E-07 -17.147317 -4.176E-08 4.07 14 8.968E-06 5.741E-07 -17.147317 -1.494E-08 4.17 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.0000 10.0000 3.333E-08 -3.296E-02 -3.167E-08 2 H 8.5000 9.0000 10.0000 6.981E-03 1.772E-02 -6.719E-09 3 H 11.5000 9.0000 10.0000 -6.981E-03 1.772E-02 -4.439E-10 **************************************************************** *** TOTAL STEP NR. 14 GEOMETRY STEP NR. 1 *** *** GNMAX= 3.296286E-02 ETOT= -17.147317 *** *** GNORM= 1.418857E-02 DETOT= 0.000E+00 *** *** CNSTR= 0.000000E+00 TCPU= 56.83 *** **************************************************************** 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: 0.0425657 PERFORMED STEP SIZE: 0.0425657 WAVEFUNCTION GRADIENT TOLERANCE: 6.5926E-04 1 6.812E-03 1.974E-03 -17.111456 3.586E-02 4.00 2 6.752E-03 6.121E-04 -17.143754 -3.230E-02 4.01 3 1.275E-03 3.823E-04 -17.147312 -3.558E-03 4.02 4 9.120E-04 1.559E-04 -17.148333 -1.021E-03 4.03 5 5.338E-04 4.900E-05 -17.148538 -2.047E-04 3.97 6 3.001E-04 1.579E-05 -17.148564 -2.559E-05 4.08 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.0330 10.0000 -2.891E-08 -8.685E-03 1.710E-07 2 H 8.4930 8.9823 10.0000 -5.141E-03 6.770E-03 -1.028E-07 3 H 11.5070 8.9823 10.0000 5.141E-03 6.770E-03 -1.173E-07 **************************************************************** *** TOTAL STEP NR. 20 GEOMETRY STEP NR. 2 *** *** GNMAX= 8.684831E-03 [3.30E-02] ETOT= -17.148564 *** *** GNORM= 4.943670E-03 DETOT= -1.246E-03 *** *** CNSTR= 0.000000E+00 TCPU= 24.11 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.147317 TO -17.148564 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0257006 PERFORMED STEP SIZE: 0.0257006 WAVEFUNCTION GRADIENT TOLERANCE: 1.7370E-04 WAVEFUNCTION ENERGY TOLERANCE: 6.2320E-05 1 3.300E-03 9.407E-04 -17.140770 7.793E-03 3.99 2 2.786E-03 2.807E-04 -17.148118 -7.348E-03 4.02 3 5.013E-04 1.707E-04 -17.148733 -6.152E-04 4.01 4 5.964E-04 6.461E-05 -17.148939 -2.060E-04 4.08 5 2.570E-04 2.092E-05 -17.148977 -3.760E-05 4.10 6 1.459E-04 6.958E-06 -17.148982 -5.118E-06 4.13 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.0488 10.0000 3.850E-07 -6.005E-03 -2.520E-06 2 H 8.5009 8.9704 10.0000 -6.928E-03 3.061E-03 -2.328E-08 3 H 11.4991 8.9704 10.0000 6.928E-03 3.061E-03 -3.392E-09 **************************************************************** *** TOTAL STEP NR. 26 GEOMETRY STEP NR. 3 *** *** GNMAX= 6.928030E-03 [1.59E-02] ETOT= -17.148982 *** *** GNORM= 4.093165E-03 DETOT= -4.184E-04 *** *** CNSTR= 0.000000E+00 TCPU= 24.34 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.148564 TO -17.148982 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.1150810 PERFORMED STEP SIZE: 0.1150810 WAVEFUNCTION GRADIENT TOLERANCE: 1.3856E-04 WAVEFUNCTION ENERGY TOLERANCE: 2.0919E-05 1 1.468E-02 4.308E-03 -16.976655 1.723E-01 3.95 2 1.333E-02 1.348E-03 -17.125831 -1.492E-01 3.78 3 2.833E-03 8.545E-04 -17.142610 -1.678E-02 4.05 4 1.818E-03 3.577E-04 -17.147829 -5.219E-03 4.04 5 1.192E-03 1.185E-04 -17.148908 -1.079E-03 4.07 6 7.492E-04 3.633E-05 -17.149058 -1.506E-04 4.04 7 2.582E-04 1.454E-05 -17.149078 -1.973E-05 4.01 8 1.137E-04 8.577E-06 -17.149081 -3.191E-06 4.15 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.1227 10.0000 -3.931E-06 1.573E-02 4.232E-06 2 H 8.5523 8.9349 10.0000 -6.652E-03 -9.260E-03 -1.176E-07 3 H 11.4477 8.9349 10.0000 6.654E-03 -9.262E-03 1.995E-07 **************************************************************** *** TOTAL STEP NR. 34 GEOMETRY STEP NR. 4 *** *** GNMAX= 1.573016E-02 [7.39E-02] ETOT= -17.149081 *** *** GNORM= 7.509233E-03 DETOT= -9.944E-05 *** *** CNSTR= 0.000000E+00 TCPU= 32.10 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.148982 TO -17.149081 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0433679 PERFORMED STEP SIZE: 0.0433679 WAVEFUNCTION GRADIENT TOLERANCE: 1.3856E-04 WAVEFUNCTION ENERGY TOLERANCE: 4.9722E-06 1 6.782E-03 1.989E-03 -17.112349 3.673E-02 3.99 2 5.647E-03 5.841E-04 -17.145765 -3.342E-02 3.98 3 1.069E-03 3.440E-04 -17.148464 -2.699E-03 4.05 4 1.450E-03 1.349E-04 -17.149307 -8.432E-04 4.06 5 5.634E-04 4.691E-05 -17.149481 -1.743E-04 4.07 6 2.546E-04 1.689E-05 -17.149512 -3.039E-05 4.06 7 8.628E-05 9.935E-06 -17.149518 -6.007E-06 4.07 8 6.948E-05 6.892E-06 -17.149520 -2.157E-06 4.15 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.0887 10.0000 5.003E-06 5.292E-03 1.989E-06 2 H 8.5417 8.9508 10.0000 -2.282E-03 -1.228E-03 -7.345E-08 3 H 11.4583 8.9508 10.0000 2.277E-03 -1.222E-03 5.759E-08 **************************************************************** *** TOTAL STEP NR. 42 GEOMETRY STEP NR. 5 *** *** GNMAX= 5.292224E-03 [3.39E-02] ETOT= -17.149520 *** *** GNORM= 2.144713E-03 DETOT= -4.386E-04 *** *** CNSTR= 0.000000E+00 TCPU= 32.43 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149081 TO -17.149520 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0143594 PERFORMED STEP SIZE: 0.0143594 WAVEFUNCTION GRADIENT TOLERANCE: 1.0584E-04 WAVEFUNCTION ENERGY TOLERANCE: 2.1932E-05 1 2.690E-03 8.079E-04 -17.143344 6.176E-03 4.01 2 2.503E-03 2.377E-04 -17.148884 -5.540E-03 4.03 3 4.427E-04 1.410E-04 -17.149333 -4.489E-04 4.06 4 6.132E-04 5.518E-05 -17.149471 -1.385E-04 4.07 5 2.430E-04 1.917E-05 -17.149499 -2.811E-05 4.08 6 1.227E-04 6.484E-06 -17.149504 -4.620E-06 4.18 7 3.310E-05 3.452E-06 -17.149505 -7.901E-07 4.17 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.0750 10.0000 -1.109E-05 -3.387E-03 2.822E-06 2 H 8.5402 8.9533 10.0000 -1.425E-04 1.634E-03 4.789E-07 3 H 11.4598 8.9533 10.0000 1.525E-04 1.625E-03 -5.299E-08 **************************************************************** *** TOTAL STEP NR. 49 GEOMETRY STEP NR. 6 *** *** GNMAX= 3.386594E-03 [1.38E-02] ETOT= -17.149505 *** *** GNORM= 1.367262E-03 DETOT= 1.550E-05 *** *** CNSTR= 0.000000E+00 TCPU= 28.60 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149520 TO -17.149505 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0071797 PREDICTED STEP SIZE: 0.0143594 PERFORMED STEP SIZE: 0.0071797 INVERTING L-BFGS DIRECTION WAVEFUNCTION GRADIENT TOLERANCE: 6.7732E-05 WAVEFUNCTION ENERGY TOLERANCE: 2.1932E-05 1 1.353E-03 4.063E-04 -17.147938 1.566E-03 4.01 2 1.232E-03 1.207E-04 -17.149332 -1.394E-03 4.04 3 2.238E-04 7.268E-05 -17.149450 -1.179E-04 4.05 4 2.976E-04 2.851E-05 -17.149486 -3.667E-05 4.07 5 1.152E-04 9.117E-06 -17.149494 -7.261E-06 4.09 6 5.176E-05 2.749E-06 -17.149495 -9.404E-07 4.19 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.0956 10.0000 1.273E-05 6.341E-03 2.099E-06 2 H 8.5425 8.9496 10.0000 -3.458E-03 -2.916E-03 6.144E-09 3 H 11.4575 8.9496 10.0000 3.446E-03 -2.905E-03 -3.555E-08 **************************************************************** *** TOTAL STEP NR. 55 GEOMETRY STEP NR. 7 *** *** GNMAX= 6.341428E-03 [2.06E-02] ETOT= -17.149495 *** *** GNORM= 2.999817E-03 DETOT= 1.002E-05 *** *** CNSTR= 0.000000E+00 TCPU= 24.46 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149520 TO -17.149495 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0035898 PREDICTED STEP SIZE: 0.0071797 PERFORMED STEP SIZE: 0.0035898 INVERTING L-BFGS DIRECTION WAVEFUNCTION GRADIENT TOLERANCE: 6.7732E-05 WAVEFUNCTION ENERGY TOLERANCE: 2.1932E-05 1 6.684E-04 2.007E-04 -17.149145 3.492E-04 4.02 2 6.632E-04 5.933E-05 -17.149487 -3.416E-04 4.03 3 1.282E-04 3.561E-05 -17.149515 -2.830E-05 4.06 4 1.949E-04 1.425E-05 -17.149524 -8.863E-06 4.15 5 7.616E-05 5.125E-06 -17.149526 -1.888E-06 4.18 6 3.571E-05 1.887E-06 -17.149526 -3.473E-07 4.16 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.0853 10.0000 1.189E-07 1.587E-04 -2.364E-07 2 H 8.5414 8.9514 10.0000 -1.795E-03 -6.021E-04 -3.187E-09 3 H 11.4586 8.9514 10.0000 1.794E-03 -6.006E-04 -4.997E-08 **************************************************************** *** TOTAL STEP NR. 61 GEOMETRY STEP NR. 8 *** *** GNMAX= 1.795445E-03 [1.03E-02] ETOT= -17.149526 *** *** GNORM= 8.939010E-04 DETOT= -3.180E-05 *** *** CNSTR= 0.000000E+00 TCPU= 24.61 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149520 TO -17.149526 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0089746 PREDICTED STEP SIZE: 0.0059565 PERFORMED STEP SIZE: 0.0059565 WAVEFUNCTION GRADIENT TOLERANCE: 3.5909E-05 WAVEFUNCTION ENERGY TOLERANCE: 3.1394E-07 1 1.848E-04 5.287E-05 -17.149507 1.946E-05 4.06 2 1.913E-04 1.611E-05 -17.149532 -2.475E-05 4.07 3 4.803E-05 8.617E-06 -17.149535 -3.381E-06 4.07 4 2.903E-05 2.326E-06 -17.149536 -7.282E-07 4.06 5 2.000E-05 8.972E-07 -17.149536 -6.981E-08 4.13 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.0860 10.0000 -3.897E-06 2.775E-04 2.672E-07 2 H 8.5455 8.9510 10.0000 -5.582E-04 -1.894E-04 3.499E-08 3 H 11.4545 8.9510 10.0000 5.602E-04 -1.913E-04 -6.460E-08 **************************************************************** *** TOTAL STEP NR. 66 GEOMETRY STEP NR. 9 *** *** GNMAX= 5.602325E-04 [4.16E-03] ETOT= -17.149536 *** *** GNORM= 2.934274E-04 DETOT= -9.468E-06 *** *** CNSTR= 0.000000E+00 TCPU= 20.39 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149526 TO -17.149536 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0179492 PREDICTED STEP SIZE: 0.0025707 PERFORMED STEP SIZE: 0.0025707 WAVEFUNCTION GRADIENT TOLERANCE: 1.1205E-05 WAVEFUNCTION ENERGY TOLERANCE: 4.7342E-07 1 8.056E-05 1.672E-05 -17.149533 2.686E-06 3.99 2 9.866E-05 5.505E-06 -17.149536 -2.897E-06 4.04 3 1.946E-05 2.195E-06 -17.149537 -7.073E-07 4.04 4 1.100E-05 6.465E-07 -17.149537 -6.923E-08 4.18 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.0861 10.0000 6.864E-05 -6.706E-04 -3.874E-06 2 H 8.5473 8.9507 10.0000 6.909E-05 4.527E-05 -1.514E-09 3 H 11.4527 8.9507 10.0000 -8.314E-05 5.726E-05 4.301E-08 **************************************************************** *** TOTAL STEP NR. 70 GEOMETRY STEP NR. 10 *** *** GNMAX= 6.705506E-04 [1.81E-03] ETOT= -17.149537 *** *** GNORM= 2.288570E-04 DETOT= -9.871E-07 *** *** CNSTR= 0.000000E+00 TCPU= 16.26 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149536 TO -17.149537 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0358984 PREDICTED STEP SIZE: 0.0004711 PERFORMED STEP SIZE: 0.0004711 WAVEFUNCTION GRADIENT TOLERANCE: 1.1205E-05 WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 1 7.823E-05 2.390E-05 -17.149532 5.064E-06 4.05 2 7.137E-05 7.055E-06 -17.149537 -4.813E-06 4.07 3 1.251E-05 4.148E-06 -17.149537 -3.850E-07 4.08 4 1.357E-05 1.513E-06 -17.149537 -1.211E-07 4.08 5 6.083E-06 4.800E-07 -17.149537 -2.212E-08 4.18 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -17.14953703 A.U. (K) KINETIC ENERGY = 12.82302335 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42484300 A.U. (S) ESELF = 12.63317221 A.U. (R) ESR = 0.81497834 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08838626 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73075070 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.19008181 A.U. GRADIENT CORRECTION ENERGY = -0.24919014 A.U. ATOM COORDINATES GRADIENTS (-FORCES) 1 O 9.9999 10.0865 10.0000 -9.153E-05 -2.737E-04 2.817E-06 2 H 8.5475 8.9507 10.0000 1.831E-05 -3.856E-06 -3.681E-08 3 H 11.4525 8.9507 10.0000 1.900E-05 -3.315E-05 -6.013E-08 **************************************************************** *** TOTAL STEP NR. 75 GEOMETRY STEP NR. 11 *** *** GNMAX= 2.737308E-04 [4.01E-04] ETOT= -17.149537 *** *** GNORM= 9.725300E-05 DETOT= -2.766E-07 *** *** CNSTR= 0.000000E+00 TCPU= 20.47 *** **************************************************************** ================================================================ = END OF GEOMETRY OPTIMIZATION = ================================================================ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 DENSITY WRITTEN TO FILE ./DENSITY DENSITY WRITTEN TO FILE ./ELPOT CALCULATE ELF FUNCTION DENSITY WRITTEN TO FILE ./ELF ELF: MINIMUM OF ELF = 0.00000000 ELF: MAXIMUM OF ELF = 0.99446093 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 O 9.9999 10.0865 10.0000 -9.153E-05 -2.737E-04 2.817E-06 2 H 8.5475 8.9507 10.0000 1.831E-05 -3.856E-06 -3.681E-08 3 H 11.4525 8.9507 10.0000 1.900E-05 -3.315E-05 -6.013E-08 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 6.08286E-06 NORM = 4.80017E-07 NUCLEAR GRADIENT: MAX. COMPONENT = 2.73731E-04 NORM = 9.72530E-05 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -17.14953703 A.U. (K) KINETIC ENERGY = 12.82302629 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42484300 A.U. (S) ESELF = 12.63317221 A.U. (R) ESR = 0.81497834 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08838626 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73075070 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.19008181 A.U. GRADIENT CORRECTION ENERGY = -0.24919014 A.U. <<<<< ASSUMED BONDS >>>>> 2 <--> 1 3 <--> 1 TOTAL NUMBER OF MOLECULAR STRUCTURES: 1 BONDS ATOM 1 ATOM 2 TYPE 1 TYPE 2 DISTANCE (BOHR, ANGSTROM) 2 1 H O 1.84380 0.97570 3 1 H O 1.84390 0.97575 ANGLES ATOM NUMBERS ATOM TYPES BOND ANGLES(DEGREES) 2 1 3 H O H 103.9544 **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS SCR 7108197 SCR 7108197 PSI 2590058 YF 2590058 XF 2590058 RHOE 1295029 ELFF 1295029 GK 949278 PME 791220 SCG 632852 ---------------------------------------------------------------- [PEAK NUMBER 88] PEAK MEMORY 24876299 = 199.0 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME FWFFT 384 68.56 68.51 INVFFT 307 53.82 53.84 GCENER 76 45.12 45.23 S_INVFFT 320 32.27 32.32 FFT-G/S 948 15.94 15.80 S_FWFFT 154 14.41 14.63 XCENER 76 14.17 14.15 PHASE 691 13.84 13.83 GRADEN 76 13.07 13.17 VPSI 78 9.03 8.86 RHOOFR 77 9.03 9.10 ODIIS 75 6.30 6.24 VOFRHOB 76 5.98 5.95 VOFRHOA 76 5.27 5.32 EICALC 77 4.30 4.30 RHOPRI 1 3.04 3.74 ATRHO 1 0.82 0.84 OVLAP 76 0.73 1.13 ---------------------------------------------------------------- TOTAL TIME 315.70 316.94 **************************************************************** CPU TIME : 0 HOURS 5 MINUTES 18.96 SECONDS ELAPSED TIME : 0 HOURS 5 MINUTES 24.65 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 13:06:27 2005