PROGRAM CPMD STARTED AT: Wed Jan 5 12:55:25 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: 4c-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: 22694 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * isolated hydrogen molecule. * * single point calculation using Lanczos 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 LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE) MAX. FRIESNER ITERATIONS 1 MAX. KRYLOV SUBSPACE 6 MAX. KRYLOV BLOCK SIZE FIXED LATER (WAITING FOR NSTATE) MAX. BETA^2 1.0000E-18 MAX. BETA^2 CHOICE NUMBER: 10 BELOW DRHOMAX= 1.0000E-01 MAX. BETA^2= 1.0000E-08 BELOW DRHOMAX= 7.0000E-02 MAX. BETA^2= 1.0000E-10 BELOW DRHOMAX= 5.0000E-02 MAX. BETA^2= 1.0000E-11 BELOW DRHOMAX= 2.0000E-02 MAX. BETA^2= 1.0000E-12 BELOW DRHOMAX= 1.0000E-02 MAX. BETA^2= 1.0000E-13 BELOW DRHOMAX= 7.0000E-03 MAX. BETA^2= 1.0000E-14 BELOW DRHOMAX= 4.0000E-03 MAX. BETA^2= 1.0000E-15 BELOW DRHOMAX= 2.0000E-03 MAX. BETA^2= 1.0000E-16 BELOW DRHOMAX= 1.2000E-03 MAX. BETA^2= 1.0000E-17 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 LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE) MAX. KRYLOV BLOCK SIZE 1 ============================================================ | 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: 0.30 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 38180/ 87188 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 38400/ 131076 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 38964/ 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: 1.65 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 81348/ 131076 kBYTES *** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.18 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.643E-02 1.643E-02 6.00 0.83 EIGENVALUES(EV) AND OCCUPATION: 1 -12.0256863NC 2.000 CHEMICAL POTENTIAL = -12.0256863419 EV TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 2.000000 IN R-SPACE = 2.000000 (B+E2+X-V) TOTAL ENERGY = -1.13432847 A.U. (B) BAND ENERGY = -0.88385171 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= -1.134328 TCPU= 1.58 == == DRHOMAX= 2.365E-02 DETOT= 0.000E+00 THL= 0.000E+00 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.18 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.428E-03 2.428E-03 6.00 0.80 ==------------------------------------------------------------== == NFI= 2 ETOT= -1.137232 TCPU= 1.53 == == DRHOMAX= 1.989E-02 DETOT= -2.903E-03 THL=-2.122E+00 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.18 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.285E-04 3.285E-04 6.00 0.87 ==------------------------------------------------------------== == NFI= 3 ETOT= -1.133094 TCPU= 1.62 == == DRHOMAX= 1.332E-02 DETOT= 4.138E-03 THL=-7.073E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.298E-04 1.298E-04 6.00 0.82 ==------------------------------------------------------------== == NFI= 4 ETOT= -1.132434 TCPU= 1.56 == == DRHOMAX= 6.563E-03 DETOT= 6.605E-04 THL= 2.112E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.15 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.756E-05 1.756E-05 6.00 0.84 ==------------------------------------------------------------== == NFI= 5 ETOT= -1.132426 TCPU= 1.54 == == DRHOMAX= 3.078E-03 DETOT= 7.660E-06 THL=-2.871E-02 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.18 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.955E-05 1.955E-05 6.00 0.86 ==------------------------------------------------------------== == NFI= 6 ETOT= -1.132442 TCPU= 1.60 == == DRHOMAX= 2.609E-03 DETOT= -1.650E-05 THL=-2.419E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.803E-06 3.803E-06 6.00 0.82 ==------------------------------------------------------------== == NFI= 7 ETOT= -1.132450 TCPU= 1.53 == == DRHOMAX= 2.658E-03 DETOT= -7.989E-06 THL=-3.269E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.702E-06 4.702E-06 6.00 0.85 ==------------------------------------------------------------== == NFI= 8 ETOT= -1.132455 TCPU= 1.59 == == DRHOMAX= 1.982E-03 DETOT= -4.477E-06 THL=-1.037E+00 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.399E-07 9.399E-07 6.00 0.82 ==------------------------------------------------------------== == NFI= 9 ETOT= -1.132458 TCPU= 1.58 == == DRHOMAX= 1.841E-03 DETOT= -2.801E-06 THL=-4.603E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.128E-06 1.128E-06 6.00 0.80 ==------------------------------------------------------------== == NFI= 10 ETOT= -1.132459 TCPU= 1.54 == == DRHOMAX= 9.922E-04 DETOT= -1.111E-06 THL=-4.296E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.327E-07 2.327E-07 6.00 0.88 ==------------------------------------------------------------== == NFI= 11 ETOT= -1.132459 TCPU= 1.62 == == DRHOMAX= 1.042E-03 DETOT= -4.270E-07 THL= 1.433E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.768E-07 2.768E-07 6.00 0.83 ==------------------------------------------------------------== == NFI= 12 ETOT= -1.132459 TCPU= 1.55 == == DRHOMAX= 8.192E-04 DETOT= -1.592E-07 THL=-2.409E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.751E-08 5.751E-08 6.00 0.85 ==------------------------------------------------------------== == NFI= 13 ETOT= -1.132459 TCPU= 1.55 == == DRHOMAX= 9.422E-04 DETOT= -8.369E-08 THL= 9.299E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.19 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.066E-08 7.066E-08 6.00 0.85 ==------------------------------------------------------------== == NFI= 14 ETOT= -1.132459 TCPU= 1.60 == == DRHOMAX= 8.684E-04 DETOT= -4.012E-08 THL=-1.442E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.425E-08 1.425E-08 6.00 0.83 ==------------------------------------------------------------== == NFI= 15 ETOT= -1.132459 TCPU= 1.53 == == DRHOMAX= 8.770E-04 DETOT= -2.218E-08 THL=-1.371E+00 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.602E-08 1.602E-08 6.00 0.86 ==------------------------------------------------------------== == NFI= 16 ETOT= -1.132460 TCPU= 1.60 == == DRHOMAX= 5.075E-04 DETOT= -1.457E-08 THL=-4.357E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.314E-09 4.314E-09 6.00 0.81 ==------------------------------------------------------------== == NFI= 17 ETOT= -1.132460 TCPU= 1.56 == == DRHOMAX= 3.992E-04 DETOT= -8.195E-09 THL=-7.870E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.289E-09 4.289E-09 6.00 0.81 ==------------------------------------------------------------== == NFI= 18 ETOT= -1.132460 TCPU= 1.53 == == DRHOMAX= 3.081E-04 DETOT= -4.752E-09 THL= 4.200E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.049E-09 1.049E-09 6.00 0.84 ==------------------------------------------------------------== == NFI= 19 ETOT= -1.132460 TCPU= 1.59 == == DRHOMAX= 1.857E-04 DETOT= -7.393E-10 THL=-2.692E-02 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.156E-09 1.156E-09 6.00 0.82 ==------------------------------------------------------------== == NFI= 20 ETOT= -1.132460 TCPU= 1.56 == == DRHOMAX= 2.081E-04 DETOT= -8.976E-10 THL=-2.866E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.000E-10 3.000E-10 6.00 0.82 ==------------------------------------------------------------== == NFI= 21 ETOT= -1.132460 TCPU= 1.55 == == DRHOMAX= 1.682E-04 DETOT= -5.647E-10 THL=-6.012E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.402E-10 3.402E-10 6.00 0.87 ==------------------------------------------------------------== == NFI= 22 ETOT= -1.132460 TCPU= 1.60 == == DRHOMAX= 1.416E-04 DETOT= -3.752E-10 THL=-7.191E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.170E-11 9.170E-11 6.00 0.84 ==------------------------------------------------------------== == NFI= 23 ETOT= -1.132460 TCPU= 1.53 == == DRHOMAX= 1.147E-04 DETOT= -2.121E-10 THL=-3.463E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.859E-11 9.859E-11 6.00 0.86 ==------------------------------------------------------------== == NFI= 24 ETOT= -1.132460 TCPU= 1.58 == == DRHOMAX= 7.612E-05 DETOT= -8.624E-11 THL=-2.540E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.557E-11 2.557E-11 6.00 0.82 ==------------------------------------------------------------== == NFI= 25 ETOT= -1.132460 TCPU= 1.57 == == DRHOMAX= 8.337E-05 DETOT= -3.737E-11 THL= 9.515E-02 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.663E-11 2.663E-11 6.00 0.80 ==------------------------------------------------------------== == NFI= 26 ETOT= -1.132460 TCPU= 1.55 == == DRHOMAX= 5.614E-05 DETOT= -1.752E-11 THL= 5.640E-02 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.958E-12 6.958E-12 6.00 0.88 ==------------------------------------------------------------== == NFI= 27 ETOT= -1.132460 TCPU= 1.61 == == DRHOMAX= 7.458E-05 DETOT= -9.427E-12 THL= 3.898E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.198E-12 7.198E-12 6.00 0.84 ==------------------------------------------------------------== == NFI= 28 ETOT= -1.132460 TCPU= 1.55 == == DRHOMAX= 5.956E-05 DETOT= -5.291E-12 THL=-4.948E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.947E-12 1.947E-12 6.00 0.84 ==------------------------------------------------------------== == NFI= 29 ETOT= -1.132460 TCPU= 1.56 == == DRHOMAX= 6.444E-05 DETOT= -3.092E-12 THL=-2.780E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.18 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.985E-12 1.985E-12 6.00 0.84 ==------------------------------------------------------------== == NFI= 30 ETOT= -1.132460 TCPU= 1.58 == == DRHOMAX= 4.611E-05 DETOT= -2.473E-12 THL=-8.363E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.935E-13 5.935E-13 6.00 0.82 ==------------------------------------------------------------== == NFI= 31 ETOT= -1.132460 TCPU= 1.53 == == DRHOMAX= 4.238E-05 DETOT= -9.612E-13 THL=-8.251E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.834E-13 5.834E-13 6.00 0.87 ==------------------------------------------------------------== == NFI= 32 ETOT= -1.132460 TCPU= 1.62 == == DRHOMAX= 2.228E-05 DETOT= -7.736E-13 THL= 5.851E-02 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.575E-13 1.575E-13 6.00 0.82 ==------------------------------------------------------------== == NFI= 33 ETOT= -1.132460 TCPU= 1.56 == == DRHOMAX= 2.127E-05 DETOT= -5.673E-13 THL= 1.241E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.15 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.550E-13 1.550E-13 6.00 0.82 ==------------------------------------------------------------== == NFI= 34 ETOT= -1.132460 TCPU= 1.56 == == DRHOMAX= 1.509E-05 DETOT= -3.064E-14 THL=-1.020E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.299E-14 4.299E-14 6.00 0.87 ==------------------------------------------------------------== == NFI= 35 ETOT= -1.132460 TCPU= 1.60 == == DRHOMAX= 1.875E-05 DETOT= 1.221E-13 THL= 3.449E-02 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.233E-14 4.233E-14 6.00 0.84 ==------------------------------------------------------------== == NFI= 36 ETOT= -1.132460 TCPU= 1.54 == == DRHOMAX= 1.362E-05 DETOT= -2.705E-13 THL=-5.190E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.217E-14 1.217E-14 6.00 0.86 ==------------------------------------------------------------== == NFI= 37 ETOT= -1.132460 TCPU= 1.57 == == DRHOMAX= 1.543E-05 DETOT= 9.148E-14 THL=-3.205E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.187E-14 1.187E-14 6.00 0.83 ==------------------------------------------------------------== == NFI= 38 ETOT= -1.132460 TCPU= 1.58 == == DRHOMAX= 1.049E-05 DETOT= 1.776E-14 THL=-7.177E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.593E-15 3.593E-15 6.00 0.81 ==------------------------------------------------------------== == NFI= 39 ETOT= -1.132460 TCPU= 1.54 == == DRHOMAX= 1.054E-05 DETOT= -2.878E-13 THL=-5.299E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.18 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.385E-15 3.385E-15 6.00 0.87 ==------------------------------------------------------------== == NFI= 40 ETOT= -1.132460 TCPU= 1.62 == == DRHOMAX= 4.899E-06 DETOT= 4.512E-13 THL=-2.738E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.886E-16 9.886E-16 6.00 0.83 ==------------------------------------------------------------== == NFI= 41 ETOT= -1.132460 TCPU= 1.55 == == DRHOMAX= 6.341E-06 DETOT= -2.660E-13 THL= 8.882E-03 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.907E-16 8.907E-16 6.00 0.84 ==------------------------------------------------------------== == NFI= 42 ETOT= -1.132460 TCPU= 1.55 == == DRHOMAX= 4.346E-06 DETOT= 1.403E-13 THL=-2.094E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.18 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.633E-16 2.633E-16 6.00 0.85 ==------------------------------------------------------------== == NFI= 43 ETOT= -1.132460 TCPU= 1.60 == == DRHOMAX= 5.443E-06 DETOT= 4.752E-14 THL= 4.257E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.331E-16 2.331E-16 6.00 0.81 ==------------------------------------------------------------== == NFI= 44 ETOT= -1.132460 TCPU= 1.53 == == DRHOMAX= 4.508E-06 DETOT= 1.588E-13 THL=-5.995E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.182E-17 7.182E-17 6.00 0.86 ==------------------------------------------------------------== == NFI= 45 ETOT= -1.132460 TCPU= 1.61 == == DRHOMAX= 4.796E-06 DETOT= -1.599E-13 THL=-4.962E-02 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.269E-17 6.269E-17 6.00 0.83 ==------------------------------------------------------------== == NFI= 46 ETOT= -1.132460 TCPU= 1.56 == == DRHOMAX= 3.753E-06 DETOT= -1.303E-13 THL=-1.137E+00 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.153E-17 2.153E-17 6.00 0.81 ==------------------------------------------------------------== == NFI= 47 ETOT= -1.132460 TCPU= 1.55 == == DRHOMAX= 3.343E-06 DETOT= -2.554E-13 THL=-1.053E+00 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.18 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.862E-17 1.862E-17 6.00 0.87 ==------------------------------------------------------------== == NFI= 48 ETOT= -1.132460 TCPU= 1.61 == == DRHOMAX= 1.578E-06 DETOT= 7.860E-14 THL= 1.093E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 5.311E-18 5.311E-18 4.00 0.50 ==------------------------------------------------------------== == NFI= 49 ETOT= -1.132460 TCPU= 1.23 == == DRHOMAX= 1.515E-06 DETOT= 7.949E-14 THL= 1.872E-01 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 5.311E-18 5.311E-18 1.00 0.00 ==------------------------------------------------------------== == NFI= 50 ETOT= -1.132460 TCPU= 0.71 == == DRHOMAX= 1.343E-06 DETOT= -3.197E-14 THL=-4.051E+00 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 5.330E-18 5.330E-18 1.00 0.01 ==------------------------------------------------------------== == NFI= 51 ETOT= -1.132460 TCPU= 0.74 == == DRHOMAX= 3.971E-07 DETOT= -1.148E-13 THL=-4.379E-03 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 5.329E-18 5.329E-18 1.00 0.00 ==------------------------------------------------------------== == NFI= 52 ETOT= -1.132460 TCPU= 0.76 == == DRHOMAX= 3.637E-07 DETOT= 1.263E-13 THL=-3.893E+00 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.17 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 5.327E-18 5.327E-18 1.00 0.00 ==------------------------------------------------------------== == NFI= 53 ETOT= -1.132460 TCPU= 0.75 == == DRHOMAX= 1.717E-07 DETOT= -6.461E-14 THL=-4.380E-03 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 5.327E-18 5.327E-18 1.00 0.01 ==------------------------------------------------------------== == NFI= 54 ETOT= -1.132460 TCPU= 0.72 == == DRHOMAX= 1.524E-07 DETOT= 5.551E-15 THL=-3.893E+00 == ==------------------------------------------------------------== <<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 5.327E-18 5.327E-18 1.00 0.00 EIGENVALUES(EV) AND OCCUPATION: 1 -10.1571237 2.000 CHEMICAL POTENTIAL = -10.1571236916 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 = -0.74651798 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -0.58502191 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.17302596 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.65031700 A.U. (V) EXCHANGE-CORRELATION POTEN. = -0.84939737 A.U. ==------------------------------------------------------------== == NFI= 55 ETOT= -1.132460 TCPU= 0.72 == == DRHOMAX= 4.129E-08 DETOT= -3.908E-14 THL=-4.381E-03 == ==------------------------------------------------------------== RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 95208/ 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 -10.1571237 2.000 CHEMICAL POTENTIAL = -10.1571236916 EV **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 4.12920E-08 NORM = 3.56516E-12 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 = -0.74651798 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -0.58502191 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.17302596 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.65031700 A.U. (V) EXCHANGE-CORRELATION POTEN. = -0.84939737 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS XF 1507142 YF 1507142 PSI 1507142 SCR 1026981 ROUT0 753571 RMIX 753571 RINM1 753571 ROUTM1 753571 RHOE 753571 RIN0 753571 ---------------------------------------------------------------- [PEAK NUMBER 80] PEAK MEMORY 12198741 = 97.6 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 356 18.36 18.58 S_FWFFT 300 14.88 15.00 FFT-G/S 1312 10.97 10.77 VPSI 300 9.78 9.66 FWFFT 56 5.41 5.38 INVFFT 57 5.34 5.39 XCENER 56 4.86 4.86 RHOOFR 56 2.20 2.11 VOFRHOB 56 1.98 1.95 VOFRHOA 56 1.36 1.39 PHASE 113 1.33 1.32 EICALC 56 0.97 0.95 ATRHO 1 0.39 0.41 FRIESNER 55 0.33 0.37 ---------------------------------------------------------------- TOTAL TIME 78.16 78.12 **************************************************************** CPU TIME : 0 HOURS 1 MINUTES 22.92 SECONDS ELAPSED TIME : 0 HOURS 1 MINUTES 23.78 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 12:56:48 2005