PROGRAM CPMD STARTED AT: Wed Jan 5 12:59:45 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: 4e-h2-wave.inp THIS JOB RUNS ON: opt13 THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/01-h2 THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/01-h2 THE PROCESS ID IS: 22703 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * isolated hydrogen molecule. * * single point calculation using davidson diagonalization * ****************************************************************************** SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 10000 STEPS MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE ELECTRONIC DENSITY IN RESTART FILE NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07 DAVIDSON DIAGONALIZATION MAX. DAVIDSON ITERATIONS 1 CONVERGENCE CRITERIA 1.0000E-05 ANDERSON MIXING PARAMETER: 2.0000E-01 BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01 BROYDEN CUTOFF [ECUTBROY] EQUAL TO THE DENSITY CUTOFF BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS BROYDEN MIXING W02 1.0000E-02 ALEXANDER MIXING: 0.9000 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1632/ 49180 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 H 8.259992 7.558904 7.558904 3 2 H 6.857816 7.558904 7.558904 3 **************************************************************** NUMBER OF STATES: 1 NUMBER OF ELECTRONS: 2.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 ============================================================ | Pseudopotential Report Thu Jan 11 18:21:49 1996 | ------------------------------------------------------------ | Atomic Symbol : H | | Atomic Number : 1 | | Number of core states : 0 | | Number of valence states : 1 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Ceperley-Alder | | Electron Configuration : N L Occupation | | 1 S 1.0000 | | Full Potential Total Energy -.445894 | | Trouiller-Martins normconserving PP | | n l rc energy | | 1 S .5000 -.23366 | | 2 P .5000 -.23366 | | Number of Mesh Points : 511 | | Pseudoatom Total Energy -.445889 | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * H 1.0080 1.2000 NO S LOCAL * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 10052/ 56708 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 15.11781 CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 3455.14651 LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661 REAL SPACE MESH: 90 90 90 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605 NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 136605 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 12688/ 60104 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 35764/ 81904 kBYTES *** GENERATE ATOMIC BASIS SET H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 0.29 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 38188/ 87188 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 38408/ 131076 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 38972/ 131880 kBYTES *** ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.259992 7.558904 7.558904 2 H 6.857816 7.558904 7.558904 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 3 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 1.63 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 81360/ 131076 kBYTES *** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 0 1 1 -0.423210 0.19E-01 0.18 1 0 2 1 -0.446328 0.13E-02 0.17 !!!!!!! NOT ALL ROOTS ARE CONVERGED !!!!!!! EIGENVALUES(EV) AND OCCUPATION: 1 -12.1491268 2.000 CHEMICAL POTENTIAL = -12.1491267769 EV TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (B+E2+X-V) TOTAL ENERGY = -1.14340097 A.U. (B) BAND ENERGY = -0.89292421 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -0.42550018 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.17302596 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.57417350 A.U. (V) EXCHANGE-CORRELATION POTEN. = -0.74919692 A.U. ==------------------------------------------------------------== == NFI= 1 ETOT= -1.143401 TCPU= 1.06 == == DRHOMAX= 2.530E-02 DETOT= 0.000E+00 THL= 0.000E+00 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 0 1 1 -0.427161 0.20E-02 0.16 1 0 2 1 -0.427235 0.27E-03 0.17 !!!!!!! NOT ALL ROOTS ARE CONVERGED !!!!!!! ==------------------------------------------------------------== == NFI= 2 ETOT= -1.138489 TCPU= 1.03 == == DRHOMAX= 2.196E-02 DETOT= 4.912E-03 THL=-2.978E+00 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 0 1 1 -0.368507 0.58E-02 0.15 1 0 2 1 -0.369353 0.52E-03 0.16 !!!!!!! NOT ALL ROOTS ARE CONVERGED !!!!!!! ==------------------------------------------------------------== == NFI= 3 ETOT= -1.132482 TCPU= 1.03 == == DRHOMAX= 4.668E-03 DETOT= 6.006E-03 THL= 4.059E-02 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 0 1 1 -0.372007 0.42E-04 0.17 1 0 2 1 -0.372007 0.43E-04 0.17 !!!!!!! NOT ALL ROOTS ARE CONVERGED !!!!!!! ==------------------------------------------------------------== == NFI= 4 ETOT= -1.132461 TCPU= 1.06 == == DRHOMAX= 3.238E-03 DETOT= 2.175E-05 THL=-2.866E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 0 1 1 -0.372918 0.78E-04 0.17 1 1 2 1 -0.372919 0.31E-05 0.17 ==------------------------------------------------------------== == NFI= 5 ETOT= -1.132459 TCPU= 0.90 == == DRHOMAX= 3.497E-03 DETOT= 1.638E-06 THL=-1.039E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373064 0.63E-05 0.15 ==------------------------------------------------------------== == NFI= 6 ETOT= -1.132459 TCPU= 0.71 == == DRHOMAX= 3.129E-03 DETOT= -1.391E-07 THL=-3.534E+00 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 0 1 1 -0.373523 0.28E-04 0.16 1 1 2 1 -0.373523 0.71E-05 0.18 ==------------------------------------------------------------== == NFI= 7 ETOT= -1.132460 TCPU= 0.89 == == DRHOMAX= 1.495E-03 DETOT= -4.596E-07 THL=-1.079E-02 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373458 0.29E-05 0.17 ==------------------------------------------------------------== == NFI= 8 ETOT= -1.132460 TCPU= 0.70 == == DRHOMAX= 1.315E-03 DETOT= 6.332E-08 THL=-3.814E+00 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 0 1 1 -0.373206 0.27E-04 0.17 1 1 2 1 -0.373206 0.23E-05 0.17 ==------------------------------------------------------------== == NFI= 9 ETOT= -1.132460 TCPU= 0.90 == == DRHOMAX= 8.034E-04 DETOT= 7.576E-08 THL= 2.373E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373264 0.86E-05 0.17 ==------------------------------------------------------------== == NFI= 10 ETOT= -1.132460 TCPU= 0.75 == == DRHOMAX= 4.327E-04 DETOT= 8.043E-09 THL=-3.325E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 0 1 1 -0.373282 0.11E-04 0.17 1 1 2 1 -0.373282 0.70E-06 0.16 ==------------------------------------------------------------== == NFI= 11 ETOT= -1.132460 TCPU= 0.87 == == DRHOMAX= 3.413E-04 DETOT= -3.350E-09 THL= 4.826E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373272 0.17E-05 0.16 ==------------------------------------------------------------== == NFI= 12 ETOT= -1.132460 TCPU= 0.73 == == DRHOMAX= 3.072E-04 DETOT= 5.918E-10 THL=-6.303E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373263 0.25E-05 0.15 ==------------------------------------------------------------== == NFI= 13 ETOT= -1.132460 TCPU= 0.69 == == DRHOMAX= 3.204E-04 DETOT= 2.096E-10 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373257 0.30E-05 0.16 ==------------------------------------------------------------== == NFI= 14 ETOT= -1.132460 TCPU= 0.72 == == DRHOMAX= 2.943E-04 DETOT= 2.273E-11 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373254 0.33E-05 0.17 ==------------------------------------------------------------== == NFI= 15 ETOT= -1.132460 TCPU= 0.74 == == DRHOMAX= 2.468E-04 DETOT= -2.737E-11 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373252 0.34E-05 0.17 ==------------------------------------------------------------== == NFI= 16 ETOT= -1.132460 TCPU= 0.74 == == DRHOMAX= 1.864E-04 DETOT= -1.686E-11 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373252 0.33E-05 0.16 ==------------------------------------------------------------== == NFI= 17 ETOT= -1.132460 TCPU= 0.70 == == DRHOMAX= 1.332E-04 DETOT= 5.893E-13 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373252 0.32E-05 0.16 ==------------------------------------------------------------== == NFI= 18 ETOT= -1.132460 TCPU= 0.72 == == DRHOMAX= 1.151E-04 DETOT= 7.778E-12 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373253 0.31E-05 0.15 ==------------------------------------------------------------== == NFI= 19 ETOT= -1.132460 TCPU= 0.69 == == DRHOMAX= 9.135E-05 DETOT= 6.513E-12 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373254 0.30E-05 0.16 ==------------------------------------------------------------== == NFI= 20 ETOT= -1.132460 TCPU= 0.73 == == DRHOMAX= 9.915E-05 DETOT= 3.505E-12 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 21 ETOT= -1.132460 TCPU= 0.74 == == DRHOMAX= 9.590E-05 DETOT= 6.868E-13 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 22 ETOT= -1.132460 TCPU= 0.73 == == DRHOMAX= 8.374E-05 DETOT= -1.197E-13 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373256 0.29E-05 0.16 ==------------------------------------------------------------== == NFI= 23 ETOT= -1.132460 TCPU= 0.70 == == DRHOMAX= 6.683E-05 DETOT= -2.132E-13 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373256 0.29E-05 0.17 ==------------------------------------------------------------== == NFI= 24 ETOT= -1.132460 TCPU= 0.72 == == DRHOMAX= 4.837E-05 DETOT= -3.373E-13 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373256 0.29E-05 0.16 ==------------------------------------------------------------== == NFI= 25 ETOT= -1.132460 TCPU= 0.69 == == DRHOMAX= 3.847E-05 DETOT= 3.295E-13 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.16 ==------------------------------------------------------------== == NFI= 26 ETOT= -1.132460 TCPU= 0.72 == == DRHOMAX= 3.184E-05 DETOT= 8.527E-14 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 27 ETOT= -1.132460 TCPU= 0.74 == == DRHOMAX= 2.953E-05 DETOT= -1.363E-13 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 28 ETOT= -1.132460 TCPU= 0.72 == == DRHOMAX= 3.056E-05 DETOT= 7.794E-14 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.16 ==------------------------------------------------------------== == NFI= 29 ETOT= -1.132460 TCPU= 0.70 == == DRHOMAX= 2.792E-05 DETOT= 1.503E-13 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 30 ETOT= -1.132460 TCPU= 0.73 == == DRHOMAX= 2.323E-05 DETOT= -3.384E-13 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.15 ==------------------------------------------------------------== == NFI= 31 ETOT= -1.132460 TCPU= 0.69 == == DRHOMAX= 1.750E-05 DETOT= 1.497E-13 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 32 ETOT= -1.132460 TCPU= 0.71 == == DRHOMAX= 1.259E-05 DETOT= 5.795E-14 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 33 ETOT= -1.132460 TCPU= 0.74 == == DRHOMAX= 1.089E-05 DETOT= 6.906E-14 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.18 ==------------------------------------------------------------== == NFI= 34 ETOT= -1.132460 TCPU= 0.74 == == DRHOMAX= 8.569E-06 DETOT= -1.237E-13 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.16 ==------------------------------------------------------------== == NFI= 35 ETOT= -1.132460 TCPU= 0.71 == == DRHOMAX= 9.482E-06 DETOT= -7.305E-14 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.18 ==------------------------------------------------------------== == NFI= 36 ETOT= -1.132460 TCPU= 0.73 == == DRHOMAX= 9.111E-06 DETOT= -2.487E-14 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 37 ETOT= -1.132460 TCPU= 0.70 == == DRHOMAX= 7.925E-06 DETOT= -1.412E-13 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 38 ETOT= -1.132460 TCPU= 0.72 == == DRHOMAX= 6.266E-06 DETOT= 2.909E-14 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.18 ==------------------------------------------------------------== == NFI= 39 ETOT= -1.132460 TCPU= 0.75 == == DRHOMAX= 4.535E-06 DETOT= -8.171E-14 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 40 ETOT= -1.132460 TCPU= 0.72 == == DRHOMAX= 3.642E-06 DETOT= 9.126E-14 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 41 ETOT= -1.132460 TCPU= 0.71 == == DRHOMAX= 3.005E-06 DETOT= 6.528E-14 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.16 ==------------------------------------------------------------== == NFI= 42 ETOT= -1.132460 TCPU= 0.70 == == DRHOMAX= 2.847E-06 DETOT= -1.301E-13 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 43 ETOT= -1.132460 TCPU= 0.71 == == DRHOMAX= 2.912E-06 DETOT= 8.127E-14 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.16 ==------------------------------------------------------------== == NFI= 44 ETOT= -1.132460 TCPU= 0.73 == == DRHOMAX= 2.643E-06 DETOT= -8.482E-14 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 45 ETOT= -1.132460 TCPU= 0.75 == == DRHOMAX= 2.193E-06 DETOT= 1.248E-13 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 46 ETOT= -1.132460 TCPU= 0.70 == == DRHOMAX= 1.637E-06 DETOT= 2.220E-14 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 47 ETOT= -1.132460 TCPU= 0.72 == == DRHOMAX= 1.196E-06 DETOT= -1.710E-14 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.15 ==------------------------------------------------------------== == NFI= 48 ETOT= -1.132460 TCPU= 0.69 == == DRHOMAX= 1.028E-06 DETOT= -9.548E-15 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.16 ==------------------------------------------------------------== == NFI= 49 ETOT= -1.132460 TCPU= 0.71 == == DRHOMAX= 8.071E-07 DETOT= -8.682E-14 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.18 ==------------------------------------------------------------== == NFI= 50 ETOT= -1.132460 TCPU= 0.74 == == DRHOMAX= 9.078E-07 DETOT= 6.994E-14 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.18 ==------------------------------------------------------------== == NFI= 51 ETOT= -1.132460 TCPU= 0.74 == == DRHOMAX= 8.659E-07 DETOT= 2.531E-14 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.16 ==------------------------------------------------------------== == NFI= 52 ETOT= -1.132460 TCPU= 0.70 == == DRHOMAX= 7.479E-07 DETOT= 4.752E-14 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.18 ==------------------------------------------------------------== == NFI= 53 ETOT= -1.132460 TCPU= 0.72 == == DRHOMAX= 5.898E-07 DETOT= -1.119E-13 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.16 ==------------------------------------------------------------== == NFI= 54 ETOT= -1.132460 TCPU= 0.69 == == DRHOMAX= 4.223E-07 DETOT= 6.661E-15 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.16 ==------------------------------------------------------------== == NFI= 55 ETOT= -1.132460 TCPU= 0.73 == == DRHOMAX= 3.452E-07 DETOT= 1.998E-14 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.18 ==------------------------------------------------------------== == NFI= 56 ETOT= -1.132460 TCPU= 0.75 == == DRHOMAX= 2.825E-07 DETOT= -3.464E-14 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.16 ==------------------------------------------------------------== == NFI= 57 ETOT= -1.132460 TCPU= 0.72 == == DRHOMAX= 2.733E-07 DETOT= 2.087E-14 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 ==------------------------------------------------------------== == NFI= 58 ETOT= -1.132460 TCPU= 0.70 == == DRHOMAX= 2.775E-07 DETOT= 1.039E-13 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.16 ==------------------------------------------------------------== == NFI= 59 ETOT= -1.132460 TCPU= 0.71 == == DRHOMAX= 2.506E-07 DETOT= -6.639E-14 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.16 ==------------------------------------------------------------== == NFI= 60 ETOT= -1.132460 TCPU= 0.70 == == DRHOMAX= 2.062E-07 DETOT= -4.663E-15 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.18 ==------------------------------------------------------------== == NFI= 61 ETOT= -1.132460 TCPU= 0.73 == == DRHOMAX= 1.540E-07 DETOT= -1.310E-14 THL=-6.791E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.18 ==------------------------------------------------------------== == NFI= 62 ETOT= -1.132460 TCPU= 0.76 == == DRHOMAX= 1.135E-07 DETOT= 5.773E-15 THL=-6.544E-01 == ==------------------------------------------------------------== ITER STATES SUBSPACE STATE ENERGY RESIDUAL TCPU 0 1 1 1 -0.373255 0.30E-05 0.17 EIGENVALUES(EV) AND OCCUPATION: 1 -10.1570221 2.000 CHEMICAL POTENTIAL = -10.1570220969 EV TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (B+E2+X-V) TOTAL ENERGY = -1.13245953 A.U. (B) BAND ENERGY = -0.74651052 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -0.58503059 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.17302596 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.65032088 A.U. (V) EXCHANGE-CORRELATION POTEN. = -0.84940246 A.U. ==------------------------------------------------------------== == NFI= 63 ETOT= -1.132460 TCPU= 0.72 == == DRHOMAX= 9.717E-08 DETOT= -5.307E-14 THL=-6.792E-01 == ==------------------------------------------------------------== RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 94784/ 142924 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 H 8.259992 7.558904 7.558904 2 H 6.857816 7.558904 7.558904 **************************************************************** EIGENVALUES(EV) AND OCCUPATION: 1 -10.1570221 2.000 CHEMICAL POTENTIAL = -10.1570220969 EV **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 9.71670E-08 NORM = 1.11271E-11 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (B+E2+X-V) TOTAL ENERGY = -1.13245953 A.U. (B) BAND ENERGY = -0.74651052 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -0.58503059 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.17302596 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.65032088 A.U. (V) EXCHANGE-CORRELATION POTEN. = -0.84940246 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS PSI 1507142 YF 1507142 XF 1507142 SCR 1026981 ROUTM1 753571 ROUT0 753571 RMIX 753571 RIN0 753571 RHOE 753571 RINM1 753571 ---------------------------------------------------------------- [PEAK NUMBER 80] PEAK MEMORY 12198749 = 97.6 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 141 7.29 7.12 FWFFT 64 5.98 5.94 INVFFT 65 5.97 5.96 XCENER 64 5.46 5.45 FFT-G/S 436 3.67 3.74 S_FWFFT 77 3.54 3.70 VPSI 77 2.45 2.35 RHOOFR 64 2.31 2.29 VOFRHOB 64 2.08 2.11 VOFRHOA 64 1.49 1.52 PHASE 129 1.40 1.42 EICALC 64 1.06 1.06 DAVIDSON 63 0.75 0.83 ATRHO 1 0.40 0.40 FORMFN 1 0.11 0.11 RGGEN 1 0.09 0.09 ---------------------------------------------------------------- TOTAL TIME 44.05 44.09 **************************************************************** CPU TIME : 0 HOURS 0 MINUTES 49.23 SECONDS ELAPSED TIME : 0 HOURS 0 MINUTES 49.96 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 13:00:35 2005