PROGRAM CPMD STARTED AT: Wed Jan 5 12:54:02 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: 1-h2o-pbc-geoopt.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: 22674 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. * * default geometry optimization * ****************************************************************************** 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 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 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 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: 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: 0.89 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 **************************************************************** CPU TIME FOR INITIALIZATION 6.61 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 4.07 2 2.360E-02 1.912E-03 -17.066259 -2.978E-01 4.10 3 1.190E-02 8.789E-04 -17.130679 -6.442E-02 4.12 4 5.077E-03 4.267E-04 -17.144081 -1.340E-02 4.14 5 3.466E-03 1.677E-04 -17.146522 -2.441E-03 4.16 6 1.530E-03 8.565E-05 -17.147088 -5.660E-04 4.16 7 5.760E-04 4.834E-05 -17.147241 -1.532E-04 4.17 8 3.633E-04 2.555E-05 -17.147297 -5.560E-05 4.17 9 1.395E-04 1.550E-05 -17.147310 -1.357E-05 4.18 10 1.159E-04 6.258E-06 -17.147316 -5.846E-06 4.17 11 4.584E-05 2.971E-06 -17.147317 -8.790E-07 3.84 12 3.066E-05 1.453E-06 -17.147317 -1.624E-07 3.82 13 1.798E-05 8.707E-07 -17.147317 -4.176E-08 4.04 14 8.968E-06 5.741E-07 -17.147317 -1.494E-08 4.04 15 4.441E-06 3.812E-07 -17.147317 -6.508E-09 3.99 16 3.391E-06 2.572E-07 -17.147317 -3.503E-09 4.06 17 2.588E-06 1.660E-07 -17.147317 -6.955E-10 4.07 18 1.918E-06 9.872E-08 -17.147317 -1.709E-09 4.05 19 1.186E-06 5.725E-08 -17.147317 -6.779E-10 4.00 20 9.620E-07 3.399E-08 -17.147317 1.269E-10 4.11 21 3.855E-07 1.974E-08 -17.147317 9.386E-10 4.12 22 3.030E-07 1.205E-08 -17.147317 -1.428E-09 4.12 23 1.533E-07 3.090E-08 -17.147317 8.143E-10 4.12 24 1.297E-07 1.121E-08 -17.147317 4.876E-10 4.21 25 1.018E-07 6.396E-09 -17.147317 -4.326E-10 4.20 26 8.979E-08 5.441E-09 -17.147317 -2.746E-10 4.19 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.0000 10.0000 -7.913E-10 -3.294E-02 1.505E-10 2 H 8.5000 9.0000 10.0000 6.981E-03 1.771E-02 -7.989E-11 3 H 11.5000 9.0000 10.0000 -6.981E-03 1.771E-02 6.242E-10 **************************************************************** *** TOTAL STEP NR. 26 GEOMETRY STEP NR. 1 *** *** GNMAX= 3.293642E-02 ETOT= -17.147317 *** *** GNORM= 1.417873E-02 DETOT= 0.000E+00 *** *** CNSTR= 0.000000E+00 TCPU= 106.43 *** **************************************************************** 1 6.328E-03 1.833E-03 -17.116502 3.081E-02 4.04 2 6.260E-03 5.669E-04 -17.144418 -2.792E-02 4.06 3 1.159E-03 3.538E-04 -17.147439 -3.021E-03 4.08 4 9.173E-04 1.441E-04 -17.148312 -8.736E-04 4.09 5 4.981E-04 4.552E-05 -17.148488 -1.752E-04 4.11 6 2.780E-04 1.476E-05 -17.148510 -2.214E-05 4.12 7 6.994E-05 5.594E-06 -17.148513 -3.242E-06 4.13 8 3.829E-05 3.373E-06 -17.148514 -4.833E-07 4.10 9 2.473E-05 1.618E-06 -17.148514 -1.286E-07 4.12 10 1.192E-05 9.340E-07 -17.148514 -5.113E-08 4.12 11 8.152E-06 4.735E-07 -17.148514 -1.899E-08 4.10 12 5.133E-06 2.764E-07 -17.148514 -6.573E-09 4.13 13 3.185E-06 1.724E-07 -17.148514 -1.833E-09 3.99 14 2.208E-06 1.064E-07 -17.148514 2.953E-10 4.09 15 1.033E-06 6.104E-08 -17.148514 -8.776E-10 4.10 16 5.713E-07 3.312E-08 -17.148514 1.198E-10 4.11 17 3.530E-07 1.668E-08 -17.148514 9.698E-11 4.10 18 2.302E-07 9.194E-09 -17.148514 -6.690E-10 4.11 19 3.278E-07 1.534E-08 -17.148514 1.026E-09 4.20 20 3.614E-07 1.635E-08 -17.148514 -1.974E-10 4.18 21 6.570E-07 3.830E-08 -17.148514 -3.095E-10 4.20 ODIIS| Insufficient progress; reset! 22 7.158E-08 9.602E-09 -17.148514 6.242E-10 4.13 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.0306 10.0000 3.878E-09 -1.771E-02 6.923E-09 2 H 8.4935 8.9835 10.0000 -4.218E-03 7.749E-03 1.598E-09 3 H 11.5065 8.9835 10.0000 4.218E-03 7.749E-03 1.130E-09 **************************************************************** *** TOTAL STEP NR. 48 GEOMETRY STEP NR. 2 *** *** GNMAX= 1.771242E-02 [3.06E-02] ETOT= -17.148514 *** *** GNORM= 7.221840E-03 DETOT= -1.197E-03 *** *** CNSTR= 0.000000E+00 TCPU= 90.42 *** **************************************************************** 1 4.833E-03 1.410E-03 -17.130318 1.820E-02 4.05 2 4.458E-03 4.253E-04 -17.146871 -1.655E-02 4.05 3 7.805E-04 2.618E-04 -17.148379 -1.508E-03 4.08 4 6.973E-04 1.030E-04 -17.148857 -4.780E-04 4.08 5 3.868E-04 3.237E-05 -17.148949 -9.215E-05 4.12 6 1.995E-04 1.012E-05 -17.148961 -1.156E-05 4.10 7 5.489E-05 4.202E-06 -17.148962 -1.566E-06 4.12 8 3.031E-05 2.546E-06 -17.148962 -2.649E-07 4.09 9 1.870E-05 1.264E-06 -17.148962 -7.424E-08 4.12 10 9.627E-06 7.356E-07 -17.148962 -3.284E-08 4.11 11 6.104E-06 3.788E-07 -17.148963 -1.353E-08 4.11 12 4.095E-06 2.281E-07 -17.148963 -2.883E-09 4.09 13 2.078E-06 1.374E-07 -17.148963 -1.627E-09 4.13 14 1.703E-06 8.341E-08 -17.148963 -2.823E-10 4.10 15 4.463E-07 4.889E-08 -17.148963 -2.273E-10 4.12 16 3.128E-07 2.449E-08 -17.148963 -5.258E-12 4.09 17 2.633E-07 1.404E-08 -17.148963 -3.875E-10 4.13 18 1.301E-07 8.034E-09 -17.148963 1.022E-09 4.20 19 7.009E-08 5.121E-09 -17.148963 -1.027E-09 4.19 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.0544 10.0000 9.397E-10 -6.128E-03 1.169E-09 2 H 8.4977 8.9728 10.0000 -8.453E-03 2.112E-03 -8.716E-10 3 H 11.5023 8.9728 10.0000 8.453E-03 2.112E-03 6.443E-10 **************************************************************** *** TOTAL STEP NR. 67 GEOMETRY STEP NR. 3 *** *** GNMAX= 8.453206E-03 [2.38E-02] ETOT= -17.148963 *** *** GNORM= 4.587235E-03 DETOT= -4.487E-04 *** *** CNSTR= 0.000000E+00 TCPU= 78.09 *** **************************************************************** 1 2.410E-03 7.247E-04 -17.144511 4.452E-03 4.03 2 1.756E-03 2.123E-04 -17.148857 -4.347E-03 4.08 3 3.525E-04 1.171E-04 -17.149178 -3.203E-04 4.07 4 4.240E-04 3.823E-05 -17.149278 -1.001E-04 4.09 5 1.656E-04 1.264E-05 -17.149292 -1.412E-05 4.11 6 8.290E-05 4.060E-06 -17.149294 -1.957E-06 4.11 7 2.800E-05 2.057E-06 -17.149294 -2.393E-07 4.09 8 1.513E-05 1.125E-06 -17.149294 -5.169E-08 4.13 9 6.517E-06 6.200E-07 -17.149294 -1.492E-08 4.09 10 4.218E-06 3.373E-07 -17.149294 -7.143E-09 4.12 11 2.887E-06 1.796E-07 -17.149294 -2.666E-09 4.10 12 2.219E-06 1.051E-07 -17.149294 -1.048E-09 4.13 13 1.095E-06 6.358E-08 -17.149294 -8.197E-10 4.09 14 7.726E-07 3.718E-08 -17.149294 5.193E-10 4.11 15 3.760E-07 1.951E-08 -17.149294 -8.004E-10 4.03 16 2.101E-07 9.828E-09 -17.149294 1.574E-10 4.15 17 1.643E-07 5.475E-09 -17.149294 3.440E-10 4.21 18 1.374E-07 4.050E-09 -17.149294 3.851E-10 4.23 19 1.147E-07 3.904E-09 -17.149294 -5.653E-10 4.21 20 9.558E-08 3.072E-09 -17.149294 1.195E-10 4.21 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.0666 10.0000 3.704E-09 -5.224E-03 -1.794E-09 2 H 8.5160 8.9681 10.0000 -4.822E-03 1.940E-03 -4.710E-10 3 H 11.4840 8.9681 10.0000 4.822E-03 1.940E-03 -1.802E-10 **************************************************************** *** TOTAL STEP NR. 87 GEOMETRY STEP NR. 4 *** *** GNMAX= 5.224267E-03 [1.83E-02] ETOT= -17.149294 *** *** GNORM= 3.005782E-03 DETOT= -3.316E-04 *** *** CNSTR= 0.000000E+00 TCPU= 82.40 *** **************************************************************** 1 2.685E-03 7.980E-04 -17.143657 5.637E-03 4.06 2 2.065E-03 2.345E-04 -17.148932 -5.276E-03 4.09 3 4.087E-04 1.327E-04 -17.149329 -3.964E-04 4.10 4 5.349E-04 4.415E-05 -17.149455 -1.264E-04 4.11 5 1.917E-04 1.463E-05 -17.149474 -1.843E-05 4.13 6 8.941E-05 4.656E-06 -17.149476 -2.611E-06 4.13 7 2.778E-05 2.294E-06 -17.149476 -3.200E-07 3.97 8 1.796E-05 1.311E-06 -17.149477 -7.045E-08 4.05 9 8.277E-06 7.261E-07 -17.149477 -2.219E-08 4.06 10 4.915E-06 4.071E-07 -17.149477 -1.018E-08 4.06 11 3.548E-06 2.146E-07 -17.149477 -4.155E-09 4.06 12 2.873E-06 1.289E-07 -17.149477 -1.457E-09 4.06 13 1.378E-06 7.600E-08 -17.149477 -4.152E-10 4.08 ================================================================ = END OF GEOMETRY OPTIMIZATION = ================================================================ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 O 10.0000 10.0802 10.0000 0.000E+00 0.000E+00 0.000E+00 2 H 8.5316 8.9627 10.0000 0.000E+00 0.000E+00 0.000E+00 3 H 11.4684 8.9627 10.0000 0.000E+00 0.000E+00 0.000E+00 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 1.37811E-06 NORM = 7.59980E-08 NUCLEAR GRADIENT: MAX. COMPONENT = 0.00000E+00 NORM = 0.00000E+00 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -17.14947657 A.U. (K) KINETIC ENERGY = 12.82295510 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42749719 A.U. (S) ESELF = 12.63317221 A.U. (R) ESR = 0.81208795 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08397058 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.72832602 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.18928992 A.U. GRADIENT CORRECTION ENERGY = -0.24917707 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 1.84524 0.97646 3 1 H O 1.84524 0.97646 ANGLES ATOM NUMBERS ATOM TYPES BOND ANGLES(DEGREES) 2 1 3 H O H 105.4543 **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS SCR 7108197 SCR 7108197 PSI 2590058 YF 2590058 XF 2590058 RHOE 1295029 GK 949278 PME 791220 SCG 632852 RHOPS 632852 ---------------------------------------------------------------- [PEAK NUMBER 89] PEAK MEMORY 23739205 = 189.9 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME FWFFT 505 90.96 90.93 INVFFT 405 71.56 71.57 GCENER 101 60.32 60.31 S_INVFFT 404 41.22 41.09 FFT-G/S 1216 20.32 20.25 S_FWFFT 204 19.32 19.53 XCENER 101 18.81 18.82 PHASE 910 18.17 18.33 GRADEN 101 17.40 17.54 RHOOFR 100 11.87 11.85 VPSI 103 11.81 11.87 ODIIS 100 10.15 10.15 VOFRHOB 101 7.95 7.91 VOFRHOA 101 6.71 6.71 EICALC 101 5.61 5.65 OVLAP 101 0.97 1.53 ---------------------------------------------------------------- TOTAL TIME 413.15 414.05 **************************************************************** CPU TIME : 0 HOURS 6 MINUTES 57.85 SECONDS ELAPSED TIME : 0 HOURS 7 MINUTES 0.40 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 13:01:02 2005