From atte.sillanpaa at oulu.fi Tue Jun 1 15:00:19 2004 From: atte.sillanpaa at oulu.fi (=?ISO-8859-1?Q?Atte_Sillanp=E4=E4?=) Date: Tue, 1 Jun 2004 16:00:19 +0300 (EEST) Subject: [CPMD-list] LSD-uspp-PBE combination not working Message-ID: Dear all, I found a similar posting in the mailing list dated 2002, but no answer. The PBE-uspp-LSD combination looks like a bug to me, since the BLYP-uspp-LSD and PBE-TM-LSD work just fine. I hope these simple tests would narrow down the possible location in the code of this behaviour. Any suggestions are greatly appreciated. Below there are excerpts of the wf-optimisation of an OH radical, with the two functionals BLYP, PBE, and two sets of pseudos, Troullier-Martins and Vanderbilt. The input file is essentially identical to that sent to the list by Juerg Hutter. The calculations below have been done with the new version 3.9.1. Troullier-Martins pseudos which come with the distribution and PBE: NFI GEMAX CNORM ETOT DETOT TCPU 1 3.828E-02 5.451E-03 -16.163312 0.000E+00 3.00 LINE SEARCH : LAMBDA=.740 PREDICTED ENERGY = -16.45545123057 2 2.498E-02 2.181E-03 -16.410187 -2.469E-01 3.02 LINE SEARCH : LAMBDA=.825 PREDICTED ENERGY = -16.46192382674 3 9.507E-03 8.135E-04 -16.454820 -4.463E-02 3.03 LINE SEARCH : LAMBDA=.701 PREDICTED ENERGY = -16.46321379250 4 5.124E-03 3.482E-04 -16.461959 -7.139E-03 3.01 ... LINE SEARCH : LAMBDA=.706 PREDICTED ENERGY = -16.46374076911 15 8.914E-06 4.794E-07 -16.463741 -1.841E-08 2.22 Vanderbilt uspp (made for PBE by Bernd Mayer, just to illustrate that the pseudos are not the reason) and BLYP: Vanderbilt uspp and BLYP, GC-CUTOFF 1.d-5 (otherwise similar): NFI GEMAX CNORM ETOT DETOT TCPU 1 6.894E-02 2.452E-02 -15.690226 0.000E+00 1.14 LINE SEARCH : LAMBDA=.678 PREDICTED ENERGY = -16.47398871453 2 4.874E-02 6.818E-03 -16.343493 -6.533E-01 1.18 LINE SEARCH : LAMBDA=.899 PREDICTED ENERGY = -16.49735377280 3 2.061E-02 1.855E-03 -16.475608 -1.321E-01 1.21 LINE SEARCH : LAMBDA=.716 PREDICTED ENERGY = -16.50134441001 4 9.495E-03 7.606E-04 -16.497392 -2.178E-02 1.21 ... LINE SEARCH : LAMBDA=1.50 PREDICTED ENERGY = -16.50241103074 58 7.169E-06 2.012E-06 -16.502411 -2.453E-08 0.84 Vanderbilt uspp and PBE (otherwise similar): NFI GEMAX CNORM ETOT DETOT TCPU 1 5.874E+05 1.124E+05 -15.685688 0.000E+00 1.07 LINE SEARCH : LAMBDA=.750 PREDICTED ENERGY = 42.37480889129 2 4.781E+06 1.834E+06 39.551551 5.524E+01 1.01 LINE SEARCH : LAMBDA=2.25 PREDICTED ENERGY = 27.39655307794 3 7.843E+05 2.673E+05 42.061114 2.510E+00 1.04 LINE SEARCH : LAMBDA=3.37 PREDICTED ENERGY = 27.99295264734 4 6.223E+06 2.144E+06 29.025949 -1.304E+01 1.06 LINE SEARCH : LAMBDA=1.69 PREDICTED ENERGY = 30.65101088279 ... Vanderbilt uspp and PBE, steepest descent for electrons, stepsize (time step) 5 (otherwise similar): NFI GEMAX CNORM ETOT DETOT TCPU 1 5.874E+05 1.124E+05 -15.685688 0.000E+00 0.41 2 4.782E+06 1.835E+06 39.552384 5.524E+01 0.35 3 1.193E+06 3.726E+05 51.434599 1.188E+01 0.35 4 2.043E+06 9.741E+05 38.523269 -1.291E+01 0.35 ... Cheers, Atte From a.soon at auckland.ac.nz Wed Jun 2 05:47:10 2004 From: a.soon at auckland.ac.nz (Aloysius Soon Sze Lok) Date: Wed, 2 Jun 2004 15:47:10 +1200 Subject: [CPMD-list] Polar surfaces Message-ID: <200406021547.10807.a.soon@auckland.ac.nz> Dear all, I'm currently working on the polar Cu2O surface and was wondering if CPMD code could be used for such a study. I understand for polar surfaces, the surface energy diverges and hence convergence might be difficult to attain. Is there a way to circumvent this? I would appreciate any hints or helps in the relevant keywords to use. At this moment, after reading the manual and some discussion, I'm using the keywords SURFACE and POISSON MORTENSEN. Thank you in advance. -- Aloysius Soon SL Postgraduate Student Structural & Computational Chemistry Chemistry Department The University Of Auckland, New Zealand Phone: +64 9 373 7599 ext 88291 Email: a.soon at auckland.ac.nz From a.soon at auckland.ac.nz Wed Jun 2 06:00:15 2004 From: a.soon at auckland.ac.nz (Aloysius Soon Sze Lok) Date: Wed, 2 Jun 2004 16:00:15 +1200 Subject: [CPMD-list] Polar surfaces Message-ID: <200406021600.15271.a.soon@auckland.ac.nz> Dear all, I'm currently working on the polar Cu2O surface and was wondering if CPMD code could be used for such a study. I understand for polar surfaces, the surface energy diverges and hence convergence might be difficult to attain. Is there a way to circumvent this? I would appreciate any hints or help in the relevant keywords to use. At this moment, after reading the manual and some discussion, I'm using the keywords SURFACE and POISSON MORTENSEN. Thank you in advance. -- Aloysius Soon SL Postgraduate Student Structural & Computational Chemistry Chemistry Department The University Of Auckland, New Zealand Phone: +64 9 373 7599 ext 88291 Email: a.soon at auckland.ac.nz From g0306324 at nus.edu.sg Wed Jun 2 13:55:08 2004 From: g0306324 at nus.edu.sg (Dai Ling) Date: Wed, 2 Jun 2004 19:55:08 +0800 Subject: [CPMD-list] Can't get CPMD new version software Message-ID: <16995C828ADE054BA57ABEC32E7B3F37E6C9A2@MBXSRV26.stu.nus.edu.sg> Dear Sirs: I have applied a lience for cpmd and reach success information. Howver, I didn't receive the mail of password. I have tried several times but still no mail received. Can somebody help to offer me an ID & password to get the new version CPMD software? Thanks! Scott From kallies at zib.de Wed Jun 2 17:53:17 2004 From: kallies at zib.de (Bernd Kallies) Date: Wed, 02 Jun 2004 17:53:17 +0200 Subject: [CPMD-list] cpmd v3.9.1 OpenMP version buggy Message-ID: <1086191596.4574.564.camel@kallies.zib.de> I compiled the 32bit and 64bit MPI and hybrid MPI/OpenMP executables of cmd v3.9.1 on an IBM p690. When comparing the output of a job (single point density optimization) using the pure MPI exe with that of the hybrid exe using more than 1 thread, I see different results. On the other hand, using the hybrid exe of v3.7.2 (the previous version I have build), the results are the same as when using the MPI exe. I guess some OpenMP parallelization stuff is wrong in the new version. The details: I compiled with xlf/811 (Feb 2004 patch), xlc/600 (May 2004 patch), AIX 5.1 (32bit kernel), ESSL v3.3, own LAPACK with CCI. I tested the 32bit as well as the 64bit executables. I used the makefiles got out of the Configure script, but compiled the objects freem.o and memory.o without the -qsmp=omp compiler option, as was needed for cpmd v3.7.2. In addition, the source mm_cpmd_esp_charges_f77 cannot be compiled with qsmp=omp, since there are two do loops with pointees that are declared as shared. I commented out the OMP directives for these loops to serialize them. Outputs of a run with 8 MPI tasks (1x8x1), and with 1 MPI task and 8 threads (1x1x8) using v3.7.2 and 3.9.1 are attached. -- Dr. Bernd Kallies Konrad-Zuse-Zentrum f?r Informationstechnik Berlin Takustr. 7 14195 Berlin Tel: +49-30-84185-270 Fax: +49-30-84185-311 e-mail: kallies at zib.de -------------- next part -------------- Loading HLRNenv Modules for Host berni AIX 5.1 *** Settings for SP Switch2/Colony system *** TMPDIR is /fastfs/tmp/bzfbbk/job.tmpdir.breg01a.15369 PROGRAM CPMD STARTED AT: Wed Jun 2 16:39:19 2004 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.1 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list at cpmd.org E-mail: cpmd at cpmd.org *** Jun 2 2004 -- 15:30:03 *** THE INPUT FILE IS: test.in THIS JOB RUNS ON: breg06b-en0 THE CURRENT DIRECTORY IS: /fastfs/tmp/bzfbbk/job.tmpdir.breg01a.15369 THE TEMPORARY DIRECTORY IS: /fastfs/tmp/bzfbbk/job.tmpdir.breg01a.15369 THE PROCESS ID IS: 19762 THE JOB WAS SUBMITTED BY: bzfbbk SINGLE POINT DENSITY OPTIMIZATION FREE ENERGY FUNCTIONAL WITH TROTTER FACTORISATION AND BOGOLIUBOV CORRECTION A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994) 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-04 LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE) MAX. FRIESNER ITERATIONS 1 MAX. KRYLOV SUBSPACE 6 MAX. KRYLOV BLOCK SIZE 20 MAX. BETA^2 1.0000E-18 ANDERSON MIXING PARAMETER: 2.0000E-01 G-SPACE ANDERSON MIXING BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01 BROYDEN CUTOFF [ECUTBROY] 2.0000E+02 BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS BROYDEN MIXING W02 1.0000E-02 ALEXANDER MIXING: .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) GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 1.00000E-08 EXCHANGE ENERGY [GGA: J.P. PERDEW ET AL. PHYS. REV. B 46, 6671 (1992)] CORRELATION ENERGY [GGA: J.P. PERDEW ET AL. PHYS. REV. B 46, 6671 (1992)] ================================================================ = UNKNOWN KEYWORDS IN SECTION &SYSTEM = = poINT = AUTO ================================================================ *** DETSP| THE NEW SIZE OF THE PROGRAM IS 9984 KBytes *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 O 18.747235 .000000 3.890395 3 2 O 3.207602 .000000 3.890395 3 3 O 14.185239 3.388279 4.505658 3 4 O 7.769597 3.388279 4.505658 3 5 O 14.967271 .000000 -.061963 3 6 O 6.987566 .000000 -.061963 3 7 O 17.964984 3.388279 .061963 3 8 O 3.989852 3.388279 .061963 3 9 O .000000 .000000 .030226 3 10 O 10.977418 3.388279 -.030226 3 11 V 18.692348 .000000 .895355 3 12 V 3.262489 .000000 .895355 3 13 V 14.239907 3.388279 7.500530 3 14 V 7.714930 3.388279 7.500530 3 **************************************************************** ******************* SPECIAL K-POINTS GENERATION **************** DIMENSIONS ARE: NUMBER OF ATOMS 14 K POINTS MONKHORST-PACK MESH 1 3 3 MAXIMAL NUMBER OF K POINTS 9 CONSTANT VECTOR SHIFT (MACDONALD) .000 .000 .000 NON SYMMETRIC SPECIAL K POINTS --> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION) NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 4 NKP KX KY KZ WEIGHT 1 .000000 1.079941 .871633 .444444 2 .000000 1.079941 .000000 .222222 3 .000000 .000000 .871633 .222222 4 .000000 .000000 .000000 .111111 **************************************************************** NUMBER OF STATES: 80 NUMBER OF ELECTRONS: 112.00000 CHARGE: .00000 ELECTRON TEMPERATURE(KELVIN): 300.00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 ============================================================ | Pseudopotential Report Sun Sep 19 10:32:51 1999 | ------------------------------------------------------------ | Atomic Symbol : O | | Atomic Number : 8 | | Number of core states : 1 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | LDA exch.-corr. : Pade Approx. (GHT) | | Exchange GC : Perdew-Wang GGA | | Correlation GC : Perdew-Wang GGA | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 4.0000 | | Full Potential Total Energy -75.035976 | | Trouiller-Martins normconserving PP | | n l rc energy | | 2 S 1.1500 -0.88165 | | 2 P 1.1500 -0.33505 | | 3 D 0.5186 -0.33505 | | Number of Mesh Points : 631 | | Pseudoatom Total Energy -15.784815 | ============================================================ ============================================================ | Pseudopotential Report Wed Jun 7 18:55:54 2000 | ------------------------------------------------------------ | Atomic Symbol : V | | Atomic Number : 23 | | Number of core states : 3 | | Number of valence states : 3 | | Exchange-Correlation Functional : | | LDA exch.-corr. : Pade Approx. (GHT) | | Exchange GC : Perdew-Wang GGA | | Correlation GC : Perdew-Wang GGA | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 6.0000 | | 3 S 2.0000 | | 3 P 6.0000 | | 3 D 3.0000 | | Full Potential Total Energy -1046.033903 | | Trouiller-Martins normconserving PP | | n l rc energy | | 3 S 1.0000 -3.19058 | | 3 P 1.0000 -2.22945 | | 3 D 1.1000 -0.78758 | | 4 F 0.5020 -0.78758 | | Number of Mesh Points : 723 | | Pseudoatom Total Energy -70.442137 | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * O 15.9994 1.2000 NO KLEINMAN S NONLOCAL * * P LOCAL * * V 50.9420 1.2000 NO KLEINMAN S LOCAL * * P NONLOCAL * * D NONLOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 16330 110957 154 611 2173 80 1 G=0 COMPONENT ON PROCESSOR : 0 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 15712 KBytes *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 8 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 18080 KBytes *** *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 25308 KBytes *** ************************** SUPERCELL *************************** SYMMETRY: ORTHORHOMBIC LATTICE CONSTANT(a.u.): 21.95484 CELL DIMENSION: 21.9548 .3087 .3824 .0000 .0000 .0000 VOLUME(OMEGA IN BOHR^3): 1249.14967 LATTICE VECTOR A1(BOHR): 21.9548 .0000 .0000 LATTICE VECTOR A2(BOHR): .0000 6.7766 .0000 LATTICE VECTOR A3(BOHR): .0000 .0000 8.3961 RECIP. LAT. VEC. B1(2Pi/BOHR): .0455 .0000 .0000 RECIP. LAT. VEC. B2(2Pi/BOHR): .0000 .1476 .0000 RECIP. LAT. VEC. B3(2Pi/BOHR): .0000 .0000 .1191 REAL SPACE MESH: 154 48 60 WAVEFUNCTION CUTOFF(RYDBERG): 120.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 480.00000 NUMBER OF PLANE WAVES PER WAVEFUNCTION 32659 NUMBER OF PLANE WAVES AT GAMMA POINT 27743 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 110957 NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 29811 TROTTER FACTOR : 1.00000E-03 KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 4 NKP KX KY KZ WEIGHT NGW 1 .00000 1.07994 .87163 .44444 27747 2 .00000 1.07994 .00000 .22222 27736 3 .00000 .00000 .87163 .22222 27681 4 .00000 .00000 .00000 .11111 27743 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 66044 KBytes *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 66052 KBytes *** GENERATE ATOMIC BASIS SET O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 V SLATER ORBITALS 3S ALPHA= 3.9167 OCCUPATION= 2.00 3P ALPHA= 3.9167 OCCUPATION= 6.00 3D ALPHA= 4.1000 OCCUPATION= 3.00 4S ALPHA= .8919 OCCUPATION= 2.00 INITIALIZATION TIME: 10.56 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 66808 KBytes *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 66848 KBytes *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 123272 KBytes *** ATRHO| CHARGE(R-SPACE): 120.515168 (G-SPACE): 120.515168 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 18.747235 .000000 3.890395 2 O 3.207602 .000000 3.890395 3 O 14.185239 3.388279 4.505658 4 O 7.769597 3.388279 4.505658 5 O 14.967271 .000000 -.061963 6 O 6.987566 .000000 -.061963 7 O 17.964984 3.388279 .061963 8 O 3.989852 3.388279 .061963 9 O .000000 .000000 .030226 10 O 10.977418 3.388279 -.030226 11 V 18.692348 .000000 .895355 12 V 3.262489 .000000 .895355 13 V 14.239907 3.388279 7.500530 14 V 7.714930 3.388279 7.500530 **************************************************************** *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 422672 KBytes *** DEGREES OF FREEDOM FOR SYSTEM: 39 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 112.73 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 422676 KBytes *** EWALD| SUM IN REAL SPACE OVER 17*17*17 CELLS <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.878E-06 4.044E-08 6.00 63.88 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.45 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.719E-06 2.828E-08 6.00 67.75 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.44 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.807E-06 2.081E-08 6.00 66.40 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.15 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.725E-06 7.855E-09 6.00 67.22 EIGENVALUES(EV) AND OCCUPATION: K POINT: 1 .000000 1.079941 .871633 .444444 1 -97.4836519 2.000 2 -97.4780619 2.000 3 -97.3554649 2.000 4 -97.3498282 2.000 5 -64.2640217 2.000 6 -64.1732921 2.000 7 -63.5092739 2.000 8 -63.4460886 2.000 9 -63.2278735 2.000 10 -63.1569305 2.000 11 -62.9233471 2.000 12 -62.7976400 2.000 13 -62.7462285 2.000 14 -62.6460232 2.000 15 -62.5356696 2.000 16 -62.4771081 2.000 17 -11.4584550 2.000 18 -11.4317415 2.000 19 -10.0786077 2.000 20 -9.9725086 2.000 21 -9.8882759 2.000 22 -9.7965765 2.000 23 -9.6851383 2.000 24 -9.6303346 2.000 25 -6.8789240 2.000 26 -6.7144167 2.000 27 -5.7895831 2.000 28 -5.3592993 2.000 29 -5.3032758 2.000 30 -4.4229610 2.000 31 -4.3157847 2.000 32 -4.2116827 2.000 33 -4.1213212 2.000 34 -3.8782017 2.000 35 -3.8367827 2.000 36 -3.1689337 2.000 37 -2.9197569 2.000 38 -2.8497689 2.000 39 -2.0449976 2.000 40 -1.5972670 2.000 41 -.6506895 2.000 42 -.0845128 2.000 43 -.0757707 2.000 44 1.4677920 2.000 45 1.8914570 2.000 46 2.7542745 2.000 47 4.6715473 2.000 48 5.1259880 2.000 49 6.0446786 2.000 50 7.4122957 2.000 51 7.8872098 2.000 52 8.4124790 2.000 53 8.4407519 2.000 54 9.9047267 2.000 55 9.9417457 2.000 56 10.9842537 .000 57 11.1381543 .000 58 11.6352462 .000 59 12.1391446 .000 60 13.1072165 .000 61 13.2213716 .000 62 13.2744422 .000 63 14.5784371 .000 64 14.6991908 .000 65 15.1381759 .000 66 15.2492606 .000 67 15.4002244 .000 68 15.8906435 .000 69 15.9949609 .000 70 16.0850567 .000 71 16.2117703 .000 72 16.3058407 .000 73 16.3921295 .000 74 16.8195465 .000 75 16.9497453 .000 76 17.1160379 .000 77 20.3926598 .000 78 20.7943665 .000 79 21.3442871 .000 80 24.5766242 .000 K POINT: 2 .000000 1.079941 .000000 .222222 1 -97.5057713 2.000 2 -97.4978885 2.000 3 -97.3777002 2.000 4 -97.3697707 2.000 5 -64.5313463 2.000 6 -63.9536109 2.000 7 -63.6618158 2.000 8 -63.6475896 2.000 9 -62.9928458 2.000 10 -62.8303181 2.000 11 -62.6804251 2.000 12 -62.6658973 2.000 13 -62.4984819 2.000 14 -62.3862901 2.000 15 -62.2816166 2.000 16 -62.0485162 2.000 17 -11.8307045 2.000 18 -11.7028393 2.000 19 -10.2353934 2.000 20 -10.2314363 2.000 21 -10.1430894 2.000 22 -10.0951904 2.000 23 -9.9111980 2.000 24 -9.7614898 2.000 25 -7.3084830 2.000 26 -6.9330123 2.000 27 -6.0141873 2.000 28 -5.7167854 2.000 29 -5.6754316 2.000 30 -4.8020236 2.000 31 -4.7656431 2.000 32 -4.6843739 2.000 33 -4.6417505 2.000 34 -4.2985044 2.000 35 -4.1201167 2.000 36 -3.2925582 2.000 37 -3.2662699 2.000 38 -2.9141789 2.000 39 -2.6097961 2.000 40 -1.6375303 2.000 41 -.7381177 2.000 42 -.3064205 2.000 43 -.1333064 2.000 44 .9776010 2.000 45 2.4281880 2.000 46 2.6610962 2.000 47 5.0712167 2.000 48 5.6182999 2.000 49 6.8870087 2.000 50 7.3906896 2.000 51 7.9551006 2.000 52 8.1674475 2.000 53 8.3248841 2.000 54 8.8437560 2.000 55 9.3591376 2.000 56 10.1619847 2.000 57 10.5828599 .080 58 11.0207478 .000 59 11.1753781 .000 60 11.7443033 .000 61 12.2359546 .000 62 13.0985385 .000 63 14.1688647 .000 64 14.2550112 .000 65 14.5761130 .000 66 14.7042634 .000 67 14.8997796 .000 68 15.1314591 .000 69 15.6397266 .000 70 15.7014466 .000 71 15.8692198 .000 72 16.1463256 .000 73 16.4685581 .000 74 16.5386430 .000 75 17.0920973 .000 76 17.2158569 .000 77 19.2592035 .000 78 20.1567080 .000 79 20.5838441 .000 80 24.2464276 .000 K POINT: 3 .000000 .000000 .871633 .222222 1 -97.5140362 2.000 2 -97.5092249 2.000 3 -97.3859539 2.000 4 -97.3810603 2.000 5 -64.0787839 2.000 6 -63.9718189 2.000 7 -63.7990098 2.000 8 -63.7760486 2.000 9 -63.0370558 2.000 10 -62.9508969 2.000 11 -62.8976045 2.000 12 -62.8001711 2.000 13 -62.7313775 2.000 14 -62.2502786 2.000 15 -62.1913928 2.000 16 -61.9759156 2.000 17 -12.5615714 2.000 18 -12.5218402 2.000 19 -10.8326882 2.000 20 -10.5897350 2.000 21 -9.9980168 2.000 22 -9.9767798 2.000 23 -9.7975173 2.000 24 -9.7512030 2.000 25 -7.5557329 2.000 26 -6.5157437 2.000 27 -6.2419189 2.000 28 -6.1589134 2.000 29 -5.8096567 2.000 30 -5.1179812 2.000 31 -4.8914350 2.000 32 -4.6743259 2.000 33 -4.5847102 2.000 34 -4.3423692 2.000 35 -4.1967673 2.000 36 -3.7639998 2.000 37 -3.1978419 2.000 38 -2.9931710 2.000 39 -2.7193693 2.000 40 -1.8820648 2.000 41 -1.3317363 2.000 42 .4058010 2.000 43 .5353394 2.000 44 2.1590464 2.000 45 2.6404330 2.000 46 3.5795978 2.000 47 5.1350518 2.000 48 5.6414992 2.000 49 6.5958933 2.000 50 7.1607801 2.000 51 7.3836985 2.000 52 7.4711386 2.000 53 7.6843751 2.000 54 8.8713622 2.000 55 9.2332762 2.000 56 10.0547473 2.000 57 10.4184542 1.920 58 10.8587996 .000 59 11.3600582 .000 60 11.9943145 .000 61 12.6921745 .000 62 13.4746041 .000 63 13.9931877 .000 64 14.5000660 .000 65 14.9707022 .000 66 15.0843245 .000 67 15.4096483 .000 68 15.4519441 .000 69 15.4792478 .000 70 15.5075180 .000 71 15.7621652 .000 72 15.7827088 .000 73 16.0340258 .000 74 16.0667682 .000 75 16.7136159 .000 76 16.9869736 .000 77 18.7695279 .000 78 19.1130729 .000 79 19.8857529 .000 80 22.8538808 .000 K POINT: 4 .000000 .000000 .000000 .111111 1 -97.5435068 2.000 2 -97.5367510 2.000 3 -97.4149133 2.000 4 -97.4083644 2.000 5 -64.7134771 2.000 6 -64.5759903 2.000 7 -63.9880523 2.000 8 -63.7742029 2.000 9 -63.0610010 2.000 10 -63.0119866 2.000 11 -63.0001593 2.000 12 -62.8353382 2.000 13 -62.7330306 2.000 14 -62.6918428 2.000 15 -62.6093391 2.000 16 -62.5940263 2.000 17 -12.9493784 2.000 18 -12.8809600 2.000 19 -10.8180151 2.000 20 -10.7754447 2.000 21 -10.4069879 2.000 22 -10.1934456 2.000 23 -10.1510957 2.000 24 -9.9770188 2.000 25 -7.7485517 2.000 26 -6.8059927 2.000 27 -6.5845401 2.000 28 -6.3671535 2.000 29 -5.9150754 2.000 30 -5.3792525 2.000 31 -5.1998849 2.000 32 -5.0965554 2.000 33 -4.9262170 2.000 34 -4.6983813 2.000 35 -4.5930076 2.000 36 -3.8236091 2.000 37 -3.6555794 2.000 38 -3.6020835 2.000 39 -2.6903101 2.000 40 -2.0097743 2.000 41 -1.3348798 2.000 42 .6413035 2.000 43 1.1348436 2.000 44 2.2202071 2.000 45 2.9268049 2.000 46 3.3081387 2.000 47 4.6840864 2.000 48 5.1398215 2.000 49 6.4279940 2.000 50 6.9496649 2.000 51 7.1527528 2.000 52 7.3744669 2.000 53 7.7965909 2.000 54 7.9385547 2.000 55 7.9573045 2.000 56 9.5629447 2.000 57 9.9619798 2.000 58 10.0767022 2.000 59 11.1643416 .000 60 11.5311763 .000 61 12.1972487 .000 62 12.6585570 .000 63 13.7071855 .000 64 14.1922607 .000 65 14.2129439 .000 66 14.4776932 .000 67 15.1550624 .000 68 15.2292505 .000 69 15.2374652 .000 70 15.4180325 .000 71 15.4600750 .000 72 15.7195896 .000 73 15.8224800 .000 74 16.0050583 .000 75 16.6044881 .000 76 16.7098237 .000 77 17.1916518 .000 78 18.5619390 .000 79 19.3748557 .000 80 22.6702920 .000 CHEMICAL POTENTIAL = 10.5006574194 EV TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 112.000000 IN R-SPACE = 112.000000 (F+E2+X-V+O) TOTAL ENERGY = -460.10537704 A.U. (F) ELECTRONIC FREE ENERGY = -89.65187575 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -392.06999323 A.U. (S) ESELF = 344.42016875 A.U. (R) ESR = 2.40052735 A.U. (X) EXCHANGE-CORRELATION ENERGY = -72.59086802 A.U. (V) EXCHANGE-CORRELATION POTEN. = -94.20735996 A.U. GRADIENT CORRECTION ENERGY = -2.03038789 A.U. ==------------------------------------------------------------== == NFI= 1 ETOT= -460.105377 TCPU= 373.30 == == DRHOMAX= 5.741E-02 DETOT= 0.000E+00 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.01 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.128E-07 3.648E-09 6.00 67.19 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.66 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.831E-07 2.666E-09 6.00 67.06 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.03 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.977E-07 2.117E-09 6.00 66.87 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.05 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.892E-07 1.260E-09 6.00 67.10 ==------------------------------------------------------------== == NFI= 2 ETOT= -442.628155 TCPU= 376.78 == == DRHOMAX= 4.415E-02 DETOT= 1.748E+01 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.11 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.307E-07 2.706E-10 6.00 67.06 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.73 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.043E-07 2.368E-10 6.00 69.75 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.62 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.644E-07 2.530E-10 6.00 69.83 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.42 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.346E-07 2.346E-10 6.00 69.54 ==------------------------------------------------------------== == NFI= 3 ETOT= -439.374335 TCPU= 386.32 == == DRHOMAX= 4.201E-02 DETOT= 3.254E+00 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.60 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.190E-07 7.438E-11 6.00 67.01 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.06 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.032E-07 6.479E-11 6.00 65.61 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.72 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.256E-07 6.491E-11 6.00 65.68 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.66 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.605E-07 5.676E-11 6.00 66.66 ==------------------------------------------------------------== == NFI= 4 ETOT= -439.242821 TCPU= 373.24 == == DRHOMAX= 3.646E-02 DETOT= 1.315E-01 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.20 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.515E-07 2.681E-10 6.00 67.19 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.417E-07 2.523E-10 6.00 66.43 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.02 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.299E-07 2.526E-10 6.00 67.71 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.81 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.407E-07 2.332E-10 6.00 66.47 ==------------------------------------------------------------== == NFI= 5 ETOT= -439.021019 TCPU= 375.02 == == DRHOMAX= 2.043E-02 DETOT= 2.218E-01 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.67 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.545E-08 1.734E-11 6.00 66.88 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.85 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.953E-08 1.716E-11 6.00 67.73 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.736E-08 1.964E-11 6.00 69.91 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.40 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.944E-08 2.148E-11 6.00 69.97 ==------------------------------------------------------------== == NFI= 6 ETOT= -439.064019 TCPU= 383.91 == == DRHOMAX= 1.761E-02 DETOT= -4.300E-02 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.73 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.866E-08 2.694E-12 6.00 69.59 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.49 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.177E-08 2.543E-12 6.00 66.52 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.635E-08 2.882E-12 6.00 65.11 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.44 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.830E-08 3.017E-12 6.00 66.46 ==------------------------------------------------------------== == NFI= 7 ETOT= -439.053227 TCPU= 376.66 == == DRHOMAX= 1.215E-02 DETOT= 1.079E-02 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.66 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.698E-08 1.472E-12 6.00 67.34 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.93 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.518E-08 1.406E-12 6.00 66.65 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.87 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.473E-08 1.541E-12 6.00 66.54 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.14 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.215E-08 1.664E-12 6.00 67.11 ==------------------------------------------------------------== == NFI= 8 ETOT= -439.059592 TCPU= 374.93 == == DRHOMAX= 8.961E-03 DETOT= -6.365E-03 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.06 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.136E-08 1.069E-13 6.00 66.40 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.01 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.626E-08 1.025E-13 6.00 67.07 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.99 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.806E-08 9.762E-14 6.00 67.28 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.01 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.340E-08 9.419E-14 6.00 70.13 ==------------------------------------------------------------== == NFI= 9 ETOT= -439.062608 TCPU= 379.94 == == DRHOMAX= 5.150E-03 DETOT= -3.016E-03 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.57 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.578E-08 1.248E-14 6.00 69.89 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.53 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.367E-08 1.291E-14 6.00 70.08 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.61 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.183E-08 1.214E-14 6.00 66.75 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.47 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.863E-08 1.284E-14 6.00 64.85 ==------------------------------------------------------------== == NFI= 10 ETOT= -439.064082 TCPU= 382.83 == == DRHOMAX= 4.624E-03 DETOT= -1.474E-03 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.03 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.668E-08 3.257E-14 6.00 65.64 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.22 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.081E-08 3.228E-14 6.00 67.24 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.80 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.814E-08 3.290E-14 6.00 66.76 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.07 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.714E-08 3.293E-14 6.00 67.03 ==------------------------------------------------------------== == NFI= 11 ETOT= -439.064825 TCPU= 373.85 == == DRHOMAX= 4.000E-03 DETOT= -7.428E-04 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.70 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.045E-09 4.312E-15 6.00 66.60 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.06 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.070E-09 4.242E-15 6.00 67.31 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.88 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.385E-08 4.565E-15 6.00 67.32 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.86 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.216E-08 4.483E-15 6.00 67.18 ==------------------------------------------------------------== == NFI= 12 ETOT= -439.065293 TCPU= 376.44 == == DRHOMAX= 3.290E-03 DETOT= -4.684E-04 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.59 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.787E-08 4.378E-15 6.00 69.96 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.54 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.053E-08 4.453E-15 6.00 69.63 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.53 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.992E-08 4.200E-15 6.00 69.28 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.34 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.285E-08 4.413E-15 6.00 67.42 ==------------------------------------------------------------== == NFI= 13 ETOT= -439.065506 TCPU= 386.28 == == DRHOMAX= 2.634E-03 DETOT= -2.129E-04 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.56 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.136E-09 1.221E-15 6.00 67.66 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.78 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.088E-09 1.195E-15 6.00 65.71 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.73 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.000E-09 1.168E-15 6.00 67.71 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.84 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.868E-09 1.165E-15 6.00 66.66 ==------------------------------------------------------------== == NFI= 14 ETOT= -439.065630 TCPU= 375.78 == == DRHOMAX= 1.646E-03 DETOT= -1.241E-04 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.11 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.269E-08 4.503E-16 6.00 66.29 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.90 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.374E-08 4.539E-16 6.00 67.12 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.00 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.454E-08 4.320E-16 6.00 66.94 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.03 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.956E-08 4.623E-16 6.00 66.72 ==------------------------------------------------------------== == NFI= 15 ETOT= -439.065693 TCPU= 375.07 == == DRHOMAX= 1.913E-03 DETOT= -6.303E-05 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.95 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.747E-09 9.020E-17 6.00 65.96 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.86 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.094E-09 9.169E-17 6.00 67.84 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.05 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.564E-09 9.158E-17 6.00 67.42 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.03 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.056E-09 9.367E-17 6.00 68.39 ==------------------------------------------------------------== == NFI= 16 ETOT= -439.065728 TCPU= 377.82 == == DRHOMAX= 1.390E-03 DETOT= -3.464E-05 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.20 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.540E-09 1.947E-16 6.00 63.44 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 13.70 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.287E-09 1.982E-16 6.00 64.44 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.42 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.292E-08 1.998E-16 6.00 65.15 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 13.67 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.703E-08 2.051E-16 6.00 63.56 ==------------------------------------------------------------== == NFI= 17 ETOT= -439.065747 TCPU= 361.05 == == DRHOMAX= 1.292E-03 DETOT= -1.881E-05 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.68 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.883E-09 4.473E-18 6.00 65.41 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.36 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.782E-09 4.608E-18 6.00 64.84 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.38 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.766E-09 4.547E-18 6.00 65.16 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.25 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.301E-09 4.727E-18 6.00 64.39 ==------------------------------------------------------------== == NFI= 18 ETOT= -439.065757 TCPU= 363.33 == == DRHOMAX= 9.534E-04 DETOT= -1.064E-05 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.30 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.530E-09 1.100E-18 6.00 64.61 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.33 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.352E-09 1.159E-18 6.00 64.88 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.35 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.204E-08 1.060E-18 6.00 64.52 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.92 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.498E-08 1.156E-18 6.00 67.75 ==------------------------------------------------------------== == NFI= 19 ETOT= -439.065763 TCPU= 367.07 == == DRHOMAX= 1.070E-03 DETOT= -6.003E-06 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.11 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 4 2.320E-09 6.099E-19 6.00 67.86 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.21 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 4 1.918E-09 6.209E-19 6.00 67.90 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.12 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 4 4.065E-09 5.983E-19 6.00 63.78 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 13.48 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 4 4.677E-09 6.214E-19 6.00 63.15 ==------------------------------------------------------------== == NFI= 20 ETOT= -439.065767 TCPU= 368.96 == == DRHOMAX= 8.383E-04 DETOT= -3.430E-06 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.24 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.179E-09 1.231E-17 6.00 63.67 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.16 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.420E-09 1.261E-17 6.00 64.51 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.58 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.147E-08 1.203E-17 6.00 64.37 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.42 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.324E-08 1.276E-17 6.00 64.79 ==------------------------------------------------------------== == NFI= 21 ETOT= -439.065769 TCPU= 362.03 == == DRHOMAX= 7.949E-04 DETOT= -1.994E-06 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 13.83 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.933E-09 3.735E-18 6.00 64.18 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.33 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.348E-09 3.941E-18 6.00 64.70 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.35 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.898E-09 3.736E-18 6.00 64.61 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.27 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.140E-09 4.032E-18 6.00 64.32 ==------------------------------------------------------------== == NFI= 22 ETOT= -439.065770 TCPU= 360.53 == == DRHOMAX= 4.664E-04 DETOT= -1.141E-06 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.18 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 4 5.232E-09 5.908E-19 6.00 66.04 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.98 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 4 3.148E-09 6.314E-19 6.00 68.15 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.79 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 4 1.106E-08 5.970E-19 6.00 68.83 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.95 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 4 1.173E-08 6.541E-19 6.00 67.38 ==------------------------------------------------------------== == NFI= 23 ETOT= -439.065771 TCPU= 377.37 == == DRHOMAX= 5.461E-04 DETOT= -6.167E-07 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.37 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 4 1.655E-09 6.525E-19 5.95 60.75 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 13.78 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 4 9.736E-10 6.686E-19 5.95 66.01 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.24 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 4 3.780E-09 6.492E-19 5.95 61.94 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.84 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 4 3.666E-09 6.823E-19 5.95 62.20 ==------------------------------------------------------------== == NFI= 24 ETOT= -439.065771 TCPU= 355.79 == == DRHOMAX= 3.586E-04 DETOT= -3.717E-07 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.60 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 16 4.534E-09 1.305E-19 5.85 62.60 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.45 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 16 2.310E-09 1.313E-19 5.86 62.19 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.33 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 16 1.077E-08 1.270E-19 5.85 61.96 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.38 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 16 1.037E-08 1.334E-19 5.85 62.52 ==------------------------------------------------------------== == NFI= 25 ETOT= -439.065771 TCPU= 353.05 == == DRHOMAX= 4.168E-04 DETOT= -2.129E-07 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.45 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 22 1.448E-09 2.563E-19 4.89 51.06 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.18 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 23 7.271E-10 2.574E-19 4.88 50.71 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.59 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 23 3.690E-09 2.547E-19 4.90 51.38 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.26 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 23 3.240E-09 2.460E-19 4.91 51.86 ==------------------------------------------------------------== == NFI= 26 ETOT= -439.065771 TCPU= 309.65 == == DRHOMAX= 3.050E-04 DETOT= -1.253E-07 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.01 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 22 4.001E-09 2.732E-19 5.26 58.36 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.96 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 23 1.761E-09 2.766E-19 5.24 58.13 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.22 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 23 1.053E-08 4.797E-19 5.26 58.27 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.25 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 24 9.149E-09 3.973E-19 5.22 56.58 ==------------------------------------------------------------== == NFI= 27 ETOT= -439.065771 TCPU= 337.90 == == DRHOMAX= 3.372E-04 DETOT= -7.317E-08 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 13.40 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 26 1.287E-09 2.242E-19 4.85 49.28 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.04 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 26 5.655E-10 2.231E-19 4.85 53.18 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.05 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 26 3.614E-09 2.234E-19 4.85 49.40 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.26 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 26 2.856E-09 2.250E-19 4.85 49.92 ==------------------------------------------------------------== == NFI= 28 ETOT= -439.065771 TCPU= 304.05 == == DRHOMAX= 3.436E-04 DETOT= -4.261E-08 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.33 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 26 3.582E-09 6.305E-19 5.66 60.61 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.53 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 25 1.401E-09 5.968E-19 5.66 60.95 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.43 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 25 1.032E-08 6.450E-19 5.65 60.81 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.38 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 25 8.043E-09 6.288E-19 5.66 60.66 ==------------------------------------------------------------== == NFI= 29 ETOT= -439.065771 TCPU= 347.13 == == DRHOMAX= 2.212E-04 DETOT= -2.678E-08 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.52 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 26 1.159E-09 5.926E-19 4.91 51.83 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.34 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 26 4.602E-10 6.076E-19 4.94 51.96 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.30 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 26 3.542E-09 4.731E-19 4.97 51.86 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.15 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 30 2.508E-09 4.891E-19 4.97 52.35 ==------------------------------------------------------------== == NFI= 30 ETOT= -439.065771 TCPU= 311.63 == == DRHOMAX= 2.834E-04 DETOT= -1.550E-08 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.51 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 26 3.247E-09 2.351E-19 4.89 53.45 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.12 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 27 1.168E-09 2.094E-19 4.72 51.65 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.05 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 29 1.010E-08 2.860E-19 4.70 51.45 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.00 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 31 7.046E-09 2.664E-19 4.46 48.46 ==------------------------------------------------------------== == NFI= 31 ETOT= -439.065771 TCPU= 312.73 == == DRHOMAX= 2.667E-04 DETOT= -8.813E-09 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.96 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 24 1.056E-09 2.118E-19 5.47 58.88 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 13.69 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 26 3.923E-10 2.067E-19 5.47 56.31 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.88 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 26 3.466E-09 2.658E-19 5.46 61.24 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.51 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 30 2.194E-09 2.435E-19 5.35 56.01 ==------------------------------------------------------------== == NFI= 32 ETOT= -439.065771 TCPU= 336.34 == == DRHOMAX= 2.817E-04 DETOT= -5.101E-09 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.24 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 27 2.975E-09 2.052E-19 4.74 48.87 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.36 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 29 1.019E-09 2.080E-19 4.53 45.71 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.36 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 31 9.874E-09 2.058E-19 4.59 47.32 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.23 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 33 6.150E-09 2.034E-19 4.47 46.74 ==------------------------------------------------------------== == NFI= 33 ETOT= -439.065771 TCPU= 291.53 == == DRHOMAX= 2.590E-04 DETOT= -3.035E-09 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.49 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 27 9.722E-10 2.419E-19 4.71 48.98 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 13.92 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 28 3.492E-10 2.387E-19 4.68 47.85 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.11 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 29 3.384E-09 2.471E-19 4.55 47.37 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.37 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 33 1.912E-09 2.424E-19 4.55 46.83 ==------------------------------------------------------------== == NFI= 34 ETOT= -439.065771 TCPU= 293.84 == == DRHOMAX= 2.443E-04 DETOT= -1.946E-09 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.37 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 25 2.753E-09 3.603E-19 5.12 54.34 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.28 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 28 9.261E-10 3.489E-19 5.14 53.89 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.51 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 28 9.619E-09 2.705E-19 5.26 57.03 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.82 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 31 5.348E-09 3.280E-19 5.26 59.17 ==------------------------------------------------------------== == NFI= 35 ETOT= -439.065771 TCPU= 329.87 == == DRHOMAX= 1.663E-04 DETOT= -1.246E-09 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.07 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 34 9.034E-10 3.780E-19 4.29 45.79 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.18 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 35 3.225E-10 3.296E-19 4.21 45.55 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.07 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 34 3.292E-09 2.820E-19 4.28 45.35 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 13.96 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 37 1.661E-09 3.625E-19 4.04 38.98 ==------------------------------------------------------------== == NFI= 36 ETOT= -439.065771 TCPU= 280.82 == == DRHOMAX= 1.562E-04 DETOT= -7.909E-10 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 13.94 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 30 2.570E-09 4.015E-19 5.12 56.59 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 15.19 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 30 8.694E-10 4.437E-19 4.95 51.25 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.31 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 32 9.334E-09 4.514E-19 4.71 48.78 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 14.14 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 34 4.635E-09 3.258E-19 4.84 49.83 EIGENVALUES(EV) AND OCCUPATION: K POINT: 1 .000000 1.079941 .871633 .444444 1 -75.3577855 2.000 2 -75.3566150 2.000 3 -75.3541758 2.000 4 -75.3541122 2.000 5 -42.7111759 2.000 6 -42.6011095 2.000 7 -42.5609517 2.000 8 -42.4418099 2.000 9 -42.3225878 2.000 10 -42.2623646 2.000 11 -42.2090708 2.000 12 -42.1400582 2.000 13 -42.0854020 2.000 14 -41.9159337 2.000 15 -41.7939834 2.000 16 -41.6928240 2.000 17 -15.6609328 2.000 18 -15.5158939 2.000 19 -14.9714291 2.000 20 -14.7844944 2.000 21 -14.5704723 2.000 22 -14.3051970 2.000 23 -13.1621847 2.000 24 -13.1025703 2.000 25 -13.0059547 2.000 26 -12.9269598 2.000 27 -3.4161317 2.000 28 -3.2811245 2.000 29 -2.1652030 2.000 30 -2.0419199 2.000 31 -1.5026347 2.000 32 -1.3683383 2.000 33 -1.2142942 2.000 34 -.9475402 2.000 35 -.8435953 2.000 36 -.8128972 2.000 37 -.3479185 2.000 38 -.2419469 2.000 39 .1130698 2.000 40 .2645574 2.000 41 .3424601 2.000 42 .8503338 2.000 43 .9166599 2.000 44 .9464970 2.000 45 1.2566619 2.000 46 1.2756681 2.000 47 1.5681388 2.000 48 1.8760943 2.000 49 2.0061093 2.000 50 2.2582071 2.000 51 2.5605901 2.000 52 2.7194205 2.000 53 2.7320800 2.000 54 2.7666156 2.000 55 2.9395528 2.000 56 3.1198196 2.000 57 8.0382632 .000 58 8.0862243 .000 59 9.0474709 .000 60 9.2630139 .000 61 9.8481374 .000 62 9.9643392 .000 63 10.0023184 .000 64 10.1781772 .000 65 10.2865779 .000 66 10.3914667 .000 67 10.6118661 .000 68 10.8046388 .000 69 11.0258234 .000 70 11.0752299 .000 71 11.7028132 .000 72 11.9141416 .000 73 12.0840608 .000 74 12.1005878 .000 75 12.3379391 .000 76 13.3176661 .000 77 13.4384160 .000 78 13.6346706 .000 79 14.0422553 .000 80 17.0710186 .000 K POINT: 2 .000000 1.079941 .000000 .222222 1 -75.3608136 2.000 2 -75.3579472 2.000 3 -75.3572973 2.000 4 -75.3540498 2.000 5 -42.7126607 2.000 6 -42.4785935 2.000 7 -42.2177738 2.000 8 -42.1822212 2.000 9 -42.1558907 2.000 10 -42.0348627 2.000 11 -41.9745401 2.000 12 -41.9132335 2.000 13 -41.8872035 2.000 14 -41.8512304 2.000 15 -41.7901736 2.000 16 -41.6199400 2.000 17 -15.7817743 2.000 18 -15.6464088 2.000 19 -14.9711279 2.000 20 -14.8119558 2.000 21 -14.6036665 2.000 22 -14.3541783 2.000 23 -13.2325042 2.000 24 -13.2125959 2.000 25 -13.1916708 2.000 26 -13.1694934 2.000 27 -3.3221660 2.000 28 -3.2133682 2.000 29 -2.0446311 2.000 30 -1.9782367 2.000 31 -1.4161181 2.000 32 -1.3193855 2.000 33 -1.1597279 2.000 34 -.7771372 2.000 35 -.4799985 2.000 36 -.1827811 2.000 37 -.1569420 2.000 38 .3985760 2.000 39 .5198233 2.000 40 .6134250 2.000 41 .6230919 2.000 42 .8964750 2.000 43 1.1854735 2.000 44 1.4482503 2.000 45 1.5621437 2.000 46 1.6134159 2.000 47 1.7167205 2.000 48 1.7468288 2.000 49 1.8270888 2.000 50 1.8324149 2.000 51 2.1930057 2.000 52 2.1939541 2.000 53 2.5535967 2.000 54 2.5963032 2.000 55 2.6367111 2.000 56 2.8448620 2.000 57 7.9348922 .000 58 8.0522087 .000 59 8.7849799 .000 60 8.8890480 .000 61 9.2704763 .000 62 9.3092775 .000 63 9.3241263 .000 64 9.4751593 .000 65 9.5130714 .000 66 10.1160715 .000 67 10.2498874 .000 68 10.3149923 .000 69 10.6121078 .000 70 10.6273059 .000 71 10.8477519 .000 72 10.9733298 .000 73 11.2413627 .000 74 11.7902427 .000 75 12.1633069 .000 76 12.9116016 .000 77 12.9883892 .000 78 13.2493636 .000 79 13.7513077 .000 80 16.5509066 .000 K POINT: 3 .000000 .000000 .871633 .222222 1 -75.3586936 2.000 2 -75.3571826 2.000 3 -75.3527261 2.000 4 -75.3524238 2.000 5 -42.4283550 2.000 6 -42.3232356 2.000 7 -42.2865768 2.000 8 -42.2776533 2.000 9 -42.2321428 2.000 10 -42.2130588 2.000 11 -42.2011194 2.000 12 -42.1190610 2.000 13 -42.1054934 2.000 14 -41.6491835 2.000 15 -41.5314474 2.000 16 -41.4892961 2.000 17 -16.2830810 2.000 18 -16.0908769 2.000 19 -15.0191502 2.000 20 -14.9350697 2.000 21 -14.4623716 2.000 22 -14.4322531 2.000 23 -13.2066469 2.000 24 -13.1236311 2.000 25 -12.9970081 2.000 26 -12.9181035 2.000 27 -2.4059775 2.000 28 -2.2880600 2.000 29 -2.0539687 2.000 30 -2.0492668 2.000 31 -1.9895809 2.000 32 -1.2973320 2.000 33 -1.0951368 2.000 34 -.9728312 2.000 35 -.2999022 2.000 36 -.2118401 2.000 37 .2343341 2.000 38 .2568707 2.000 39 .3785844 2.000 40 .7483783 2.000 41 .8307015 2.000 42 1.0928639 2.000 43 1.1206009 2.000 44 1.1442655 2.000 45 1.4258478 2.000 46 1.6003331 2.000 47 1.6955668 2.000 48 1.9413928 2.000 49 2.0033556 2.000 50 2.0169443 2.000 51 2.1842839 2.000 52 2.2640511 2.000 53 2.2761090 2.000 54 2.6417722 2.000 55 2.8212291 2.000 56 3.1199757 2.000 57 7.4601209 .000 58 7.6822220 .000 59 9.2346238 .000 60 9.3801485 .000 61 9.8603060 .000 62 9.9554482 .000 63 10.3284597 .000 64 10.4131814 .000 65 10.5503343 .000 66 10.7391248 .000 67 10.8126338 .000 68 10.8409500 .000 69 11.1321424 .000 70 11.2905820 .000 71 11.3016176 .000 72 11.6793258 .000 73 11.9382455 .000 74 12.2306818 .000 75 12.2972820 .000 76 12.6225270 .000 77 12.8730391 .000 78 13.0646544 .000 79 13.9059039 .000 80 16.1275972 .000 K POINT: 4 .000000 .000000 .000000 .111111 1 -75.3599451 2.000 2 -75.3598649 2.000 3 -75.3546943 2.000 4 -75.3517652 2.000 5 -42.8820967 2.000 6 -42.7202728 2.000 7 -42.4522396 2.000 8 -42.4019049 2.000 9 -42.3563644 2.000 10 -42.2062594 2.000 11 -42.2052365 2.000 12 -42.1225486 2.000 13 -42.0309784 2.000 14 -41.9995391 2.000 15 -41.9906867 2.000 16 -41.9553758 2.000 17 -16.3015083 2.000 18 -16.1457009 2.000 19 -14.9302487 2.000 20 -14.8498276 2.000 21 -14.4596870 2.000 22 -14.3758329 2.000 23 -13.1704898 2.000 24 -13.1662754 2.000 25 -13.0104854 2.000 26 -12.9821107 2.000 27 -2.4784493 2.000 28 -2.3391129 2.000 29 -1.9995505 2.000 30 -1.9470469 2.000 31 -1.9011182 2.000 32 -1.1930369 2.000 33 -.6852475 2.000 34 -.2732064 2.000 35 .2138116 2.000 36 .2418109 2.000 37 .2878135 2.000 38 .3031159 2.000 39 .9165318 2.000 40 .9739263 2.000 41 1.0744732 2.000 42 1.1034729 2.000 43 1.3855947 2.000 44 1.4362768 2.000 45 1.5645464 2.000 46 1.7123253 2.000 47 1.7442955 2.000 48 1.7993760 2.000 49 1.8611397 2.000 50 1.8818748 2.000 51 1.9181692 2.000 52 2.1716669 2.000 53 2.3530704 2.000 54 2.4093918 2.000 55 2.6229395 2.000 56 2.7070849 2.000 57 7.3631695 .000 58 7.6342477 .000 59 9.0725912 .000 60 9.3559414 .000 61 9.3617436 .000 62 9.5306960 .000 63 9.5401650 .000 64 9.7431060 .000 65 10.2617557 .000 66 10.3035713 .000 67 10.3787858 .000 68 10.4801461 .000 69 10.5254428 .000 70 10.5737635 .000 71 10.9353079 .000 72 10.9772430 .000 73 11.2018997 .000 74 11.3568895 .000 75 11.6373559 .000 76 11.6434422 .000 77 12.2317761 .000 78 12.8074551 .000 79 13.7453229 .000 80 15.3275755 .000 CHEMICAL POTENTIAL = 3.8928063516 EV TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 112.000000 IN R-SPACE = 112.000000 (F+E2+X-V+O) TOTAL ENERGY = -439.06101614 A.U. (F) ELECTRONIC FREE ENERGY = -68.73922502 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -390.55755828 A.U. (S) ESELF = 344.42016875 A.U. (R) ESR = 2.40052735 A.U. (X) EXCHANGE-CORRELATION ENERGY = -67.51100089 A.U. (V) EXCHANGE-CORRELATION POTEN. = -87.74201279 A.U. GRADIENT CORRECTION ENERGY = -1.47849741 A.U. (O) BOGOLIUBOV CORRECTION ENERGY = .00475527 A.U. ==------------------------------------------------------------== == NFI= 37 ETOT= -439.061016 TCPU= 369.90 == == DRHOMAX= 7.084E-05 DETOT= 4.755E-03 THL= 0.000E+00 == ==------------------------------------------------------------== RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 546224 KBytes *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 18.747235 .000000 3.890395 2 O 3.207602 .000000 3.890395 3 O 14.185239 3.388279 4.505658 4 O 7.769597 3.388279 4.505658 5 O 14.967271 .000000 -.061963 6 O 6.987566 .000000 -.061963 7 O 17.964984 3.388279 .061963 8 O 3.989852 3.388279 .061963 9 O .000000 .000000 .030226 10 O 10.977418 3.388279 -.030226 11 V 18.692348 .000000 .895355 12 V 3.262489 .000000 .895355 13 V 14.239907 3.388279 7.500530 14 V 7.714930 3.388279 7.500530 **************************************************************** EIGENVALUES(EV) AND OCCUPATION: K POINT: 1 .000000 1.079941 .871633 .444444 1 -75.3577855 2.000 2 -75.3566150 2.000 3 -75.3541758 2.000 4 -75.3541122 2.000 5 -42.7111759 2.000 6 -42.6011095 2.000 7 -42.5609517 2.000 8 -42.4418099 2.000 9 -42.3225878 2.000 10 -42.2623646 2.000 11 -42.2090708 2.000 12 -42.1400582 2.000 13 -42.0854020 2.000 14 -41.9159337 2.000 15 -41.7939834 2.000 16 -41.6928240 2.000 17 -15.6609328 2.000 18 -15.5158939 2.000 19 -14.9714291 2.000 20 -14.7844944 2.000 21 -14.5704723 2.000 22 -14.3051970 2.000 23 -13.1621847 2.000 24 -13.1025703 2.000 25 -13.0059547 2.000 26 -12.9269598 2.000 27 -3.4161317 2.000 28 -3.2811245 2.000 29 -2.1652030 2.000 30 -2.0419199 2.000 31 -1.5026347 2.000 32 -1.3683383 2.000 33 -1.2142942 2.000 34 -.9475402 2.000 35 -.8435953 2.000 36 -.8128972 2.000 37 -.3479185 2.000 38 -.2419469 2.000 39 .1130698 2.000 40 .2645574 2.000 41 .3424601 2.000 42 .8503338 2.000 43 .9166599 2.000 44 .9464970 2.000 45 1.2566619 2.000 46 1.2756681 2.000 47 1.5681388 2.000 48 1.8760943 2.000 49 2.0061093 2.000 50 2.2582071 2.000 51 2.5605901 2.000 52 2.7194205 2.000 53 2.7320800 2.000 54 2.7666156 2.000 55 2.9395528 2.000 56 3.1198196 2.000 57 8.0382632 .000 58 8.0862243 .000 59 9.0474709 .000 60 9.2630139 .000 61 9.8481374 .000 62 9.9643392 .000 63 10.0023184 .000 64 10.1781772 .000 65 10.2865779 .000 66 10.3914667 .000 67 10.6118661 .000 68 10.8046388 .000 69 11.0258234 .000 70 11.0752299 .000 71 11.7028132 .000 72 11.9141416 .000 73 12.0840608 .000 74 12.1005878 .000 75 12.3379391 .000 76 13.3176661 .000 77 13.4384160 .000 78 13.6346706 .000 79 14.0422553 .000 80 17.0710186 .000 K POINT: 2 .000000 1.079941 .000000 .222222 1 -75.3608136 2.000 2 -75.3579472 2.000 3 -75.3572973 2.000 4 -75.3540498 2.000 5 -42.7126607 2.000 6 -42.4785935 2.000 7 -42.2177738 2.000 8 -42.1822212 2.000 9 -42.1558907 2.000 10 -42.0348627 2.000 11 -41.9745401 2.000 12 -41.9132335 2.000 13 -41.8872035 2.000 14 -41.8512304 2.000 15 -41.7901736 2.000 16 -41.6199400 2.000 17 -15.7817743 2.000 18 -15.6464088 2.000 19 -14.9711279 2.000 20 -14.8119558 2.000 21 -14.6036665 2.000 22 -14.3541783 2.000 23 -13.2325042 2.000 24 -13.2125959 2.000 25 -13.1916708 2.000 26 -13.1694934 2.000 27 -3.3221660 2.000 28 -3.2133682 2.000 29 -2.0446311 2.000 30 -1.9782367 2.000 31 -1.4161181 2.000 32 -1.3193855 2.000 33 -1.1597279 2.000 34 -.7771372 2.000 35 -.4799985 2.000 36 -.1827811 2.000 37 -.1569420 2.000 38 .3985760 2.000 39 .5198233 2.000 40 .6134250 2.000 41 .6230919 2.000 42 .8964750 2.000 43 1.1854735 2.000 44 1.4482503 2.000 45 1.5621437 2.000 46 1.6134159 2.000 47 1.7167205 2.000 48 1.7468288 2.000 49 1.8270888 2.000 50 1.8324149 2.000 51 2.1930057 2.000 52 2.1939541 2.000 53 2.5535967 2.000 54 2.5963032 2.000 55 2.6367111 2.000 56 2.8448620 2.000 57 7.9348922 .000 58 8.0522087 .000 59 8.7849799 .000 60 8.8890480 .000 61 9.2704763 .000 62 9.3092775 .000 63 9.3241263 .000 64 9.4751593 .000 65 9.5130714 .000 66 10.1160715 .000 67 10.2498874 .000 68 10.3149923 .000 69 10.6121078 .000 70 10.6273059 .000 71 10.8477519 .000 72 10.9733298 .000 73 11.2413627 .000 74 11.7902427 .000 75 12.1633069 .000 76 12.9116016 .000 77 12.9883892 .000 78 13.2493636 .000 79 13.7513077 .000 80 16.5509066 .000 K POINT: 3 .000000 .000000 .871633 .222222 1 -75.3586936 2.000 2 -75.3571826 2.000 3 -75.3527261 2.000 4 -75.3524238 2.000 5 -42.4283550 2.000 6 -42.3232356 2.000 7 -42.2865768 2.000 8 -42.2776533 2.000 9 -42.2321428 2.000 10 -42.2130588 2.000 11 -42.2011194 2.000 12 -42.1190610 2.000 13 -42.1054934 2.000 14 -41.6491835 2.000 15 -41.5314474 2.000 16 -41.4892961 2.000 17 -16.2830810 2.000 18 -16.0908769 2.000 19 -15.0191502 2.000 20 -14.9350697 2.000 21 -14.4623716 2.000 22 -14.4322531 2.000 23 -13.2066469 2.000 24 -13.1236311 2.000 25 -12.9970081 2.000 26 -12.9181035 2.000 27 -2.4059775 2.000 28 -2.2880600 2.000 29 -2.0539687 2.000 30 -2.0492668 2.000 31 -1.9895809 2.000 32 -1.2973320 2.000 33 -1.0951368 2.000 34 -.9728312 2.000 35 -.2999022 2.000 36 -.2118401 2.000 37 .2343341 2.000 38 .2568707 2.000 39 .3785844 2.000 40 .7483783 2.000 41 .8307015 2.000 42 1.0928639 2.000 43 1.1206009 2.000 44 1.1442655 2.000 45 1.4258478 2.000 46 1.6003331 2.000 47 1.6955668 2.000 48 1.9413928 2.000 49 2.0033556 2.000 50 2.0169443 2.000 51 2.1842839 2.000 52 2.2640511 2.000 53 2.2761090 2.000 54 2.6417722 2.000 55 2.8212291 2.000 56 3.1199757 2.000 57 7.4601209 .000 58 7.6822220 .000 59 9.2346238 .000 60 9.3801485 .000 61 9.8603060 .000 62 9.9554482 .000 63 10.3284597 .000 64 10.4131814 .000 65 10.5503343 .000 66 10.7391248 .000 67 10.8126338 .000 68 10.8409500 .000 69 11.1321424 .000 70 11.2905820 .000 71 11.3016176 .000 72 11.6793258 .000 73 11.9382455 .000 74 12.2306818 .000 75 12.2972820 .000 76 12.6225270 .000 77 12.8730391 .000 78 13.0646544 .000 79 13.9059039 .000 80 16.1275972 .000 K POINT: 4 .000000 .000000 .000000 .111111 1 -75.3599451 2.000 2 -75.3598649 2.000 3 -75.3546943 2.000 4 -75.3517652 2.000 5 -42.8820967 2.000 6 -42.7202728 2.000 7 -42.4522396 2.000 8 -42.4019049 2.000 9 -42.3563644 2.000 10 -42.2062594 2.000 11 -42.2052365 2.000 12 -42.1225486 2.000 13 -42.0309784 2.000 14 -41.9995391 2.000 15 -41.9906867 2.000 16 -41.9553758 2.000 17 -16.3015083 2.000 18 -16.1457009 2.000 19 -14.9302487 2.000 20 -14.8498276 2.000 21 -14.4596870 2.000 22 -14.3758329 2.000 23 -13.1704898 2.000 24 -13.1662754 2.000 25 -13.0104854 2.000 26 -12.9821107 2.000 27 -2.4784493 2.000 28 -2.3391129 2.000 29 -1.9995505 2.000 30 -1.9470469 2.000 31 -1.9011182 2.000 32 -1.1930369 2.000 33 -.6852475 2.000 34 -.2732064 2.000 35 .2138116 2.000 36 .2418109 2.000 37 .2878135 2.000 38 .3031159 2.000 39 .9165318 2.000 40 .9739263 2.000 41 1.0744732 2.000 42 1.1034729 2.000 43 1.3855947 2.000 44 1.4362768 2.000 45 1.5645464 2.000 46 1.7123253 2.000 47 1.7442955 2.000 48 1.7993760 2.000 49 1.8611397 2.000 50 1.8818748 2.000 51 1.9181692 2.000 52 2.1716669 2.000 53 2.3530704 2.000 54 2.4093918 2.000 55 2.6229395 2.000 56 2.7070849 2.000 57 7.3631695 .000 58 7.6342477 .000 59 9.0725912 .000 60 9.3559414 .000 61 9.3617436 .000 62 9.5306960 .000 63 9.5401650 .000 64 9.7431060 .000 65 10.2617557 .000 66 10.3035713 .000 67 10.3787858 .000 68 10.4801461 .000 69 10.5254428 .000 70 10.5737635 .000 71 10.9353079 .000 72 10.9772430 .000 73 11.2018997 .000 74 11.3568895 .000 75 11.6373559 .000 76 11.6434422 .000 77 12.2317761 .000 78 12.8074551 .000 79 13.7453229 .000 80 15.3275755 .000 CHEMICAL POTENTIAL = 3.8928063516 EV **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 7.08381E-05 NORM = 6.75031E-05 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 112.000000 IN R-SPACE = 112.000000 (F+E2+X-V+O) TOTAL ENERGY = -439.06101614 A.U. (F) ELECTRONIC FREE ENERGY = -68.73922502 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -390.55755828 A.U. (S) ESELF = 344.42016875 A.U. (R) ESR = 2.40052735 A.U. (X) EXCHANGE-CORRELATION ENERGY = -67.51100089 A.U. (V) EXCHANGE-CORRELATION POTEN. = -87.74201279 A.U. GRADIENT CORRECTION ENERGY = -1.47849741 A.U. (O) BOGOLIUBOV CORRECTION ENERGY = .00475527 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS C0 20902408 PME 7838400 SCR 5227380 C2 5225608 CATOM 5225600 EIGKR 3657920 EIGRB 3106796 CNL 2743440 SCR 2330097 TWNL 2090240 ---------------------------------------------------------------- [PEAK NUMBER 100] PEAK MEMORY 63623255 = 509.0 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME FFT-G/S 469019 4402.43 744.59 S_INVFFT 82280 2575.92 359.81 S_FWFFT 73751 2555.24 375.28 EHPSI_C 2640 1223.54 546.65 FRIESNER_C 148 623.12 98.36 EVPSI 66895 414.57 414.17 OVLAP2_C 2740 340.91 46.12 OVLAP_H 304 320.63 47.79 FFTCOM 156494 276.00 169.21 RHOOFR_C 38 179.70 118.78 VBETA 148 123.41 83.25 RGS_C 152 88.26 12.06 ---------------------------------------------------------------- TOTAL TIME 13123.73 3016.06 **************************************************************** CPU TIME : 3 HOURS 41 MINUTES 7.52 SECONDS ELAPSED TIME : 0 HOURS 50 MINUTES 57.21 SECONDS PROGRAM CPMD ENDED AT: Wed Jun 2 17:30:17 2004 Job Accounting - Detailed Report ================================ Job Step ID : breg01a-en0.15369.0 Query Time : Wed Jun 2 17:30:20 2004 Job Name : breg01a-en0.hlrn.de.15369 Step Name : 0 Owner : bzfbbk State : Running Cpus requested : 8 total Nodes used : 1 not_shared Mem requested : 14843.90 MByte / node User Cpu Time : 12915.58 Seconds System Cpu Time : 2244.38 Seconds Total Cpu Time : 15159.96 Seconds Remaining Time : 1134.00 Seconds Elapsed Time : 3066.00 Seconds Estimated Charge : 0.21 NPL Resource Usage : Node Cpus Memory Cpu Time ------------------------------------------ breg06b 8 530.19 MByte 14856.15 s -------------- next part -------------- Loading HLRNenv Modules for Host berni AIX 5.1 *** Settings for SP Switch2/Colony system *** TMPDIR is /fastfs/tmp/bzfbbk/job.tmpdir.breg01a.15368 ATTENTION: 0031-408 8 tasks allocated by LoadLeveler, continuing... PROGRAM CPMD STARTED AT: Wed Jun 2 16:32:24 2004 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.1 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list at cpmd.org E-mail: cpmd at cpmd.org *** Jun 2 2004 -- 15:30:03 *** THE INPUT FILE IS: test.in THIS JOB RUNS ON: breg06d-en0 THE CURRENT DIRECTORY IS: /fastfs/tmp/bzfbbk/job.tmpdir.breg01a.15368 THE TEMPORARY DIRECTORY IS: /fastfs/tmp/bzfbbk/job.tmpdir.breg01a.15368 THE PROCESS ID IS: 36648 THE JOB WAS SUBMITTED BY: bzfbbk SINGLE POINT DENSITY OPTIMIZATION FREE ENERGY FUNCTIONAL WITH TROTTER FACTORISATION AND BOGOLIUBOV CORRECTION A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994) 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-04 LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE) MAX. FRIESNER ITERATIONS 1 MAX. KRYLOV SUBSPACE 6 MAX. KRYLOV BLOCK SIZE 20 MAX. BETA^2 1.0000E-18 ANDERSON MIXING PARAMETER: 2.0000E-01 G-SPACE ANDERSON MIXING BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01 BROYDEN CUTOFF [ECUTBROY] 2.0000E+02 BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS BROYDEN MIXING W02 1.0000E-02 ALEXANDER MIXING: .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) GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 1.00000E-08 EXCHANGE ENERGY [GGA: J.P. PERDEW ET AL. PHYS. REV. B 46, 6671 (1992)] CORRELATION ENERGY [GGA: J.P. PERDEW ET AL. PHYS. REV. B 46, 6671 (1992)] ================================================================ = UNKNOWN KEYWORDS IN SECTION &SYSTEM = = poINT = AUTO ================================================================ *** DETSP| THE NEW SIZE OF THE PROGRAM IS 9788 KBytes *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 O 18.747235 .000000 3.890395 3 2 O 3.207602 .000000 3.890395 3 3 O 14.185239 3.388279 4.505658 3 4 O 7.769597 3.388279 4.505658 3 5 O 14.967271 .000000 -.061963 3 6 O 6.987566 .000000 -.061963 3 7 O 17.964984 3.388279 .061963 3 8 O 3.989852 3.388279 .061963 3 9 O .000000 .000000 .030226 3 10 O 10.977418 3.388279 -.030226 3 11 V 18.692348 .000000 .895355 3 12 V 3.262489 .000000 .895355 3 13 V 14.239907 3.388279 7.500530 3 14 V 7.714930 3.388279 7.500530 3 **************************************************************** ******************* SPECIAL K-POINTS GENERATION **************** DIMENSIONS ARE: NUMBER OF ATOMS 14 K POINTS MONKHORST-PACK MESH 1 3 3 MAXIMAL NUMBER OF K POINTS 9 CONSTANT VECTOR SHIFT (MACDONALD) .000 .000 .000 NON SYMMETRIC SPECIAL K POINTS --> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION) NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 4 NKP KX KY KZ WEIGHT 1 .000000 1.079941 .871633 .444444 2 .000000 1.079941 .000000 .222222 3 .000000 .000000 .871633 .222222 4 .000000 .000000 .000000 .111111 **************************************************************** NUMBER OF STATES: 80 NUMBER OF ELECTRONS: 112.00000 CHARGE: .00000 ELECTRON TEMPERATURE(KELVIN): 300.00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 ============================================================ | Pseudopotential Report Sun Sep 19 10:32:51 1999 | ------------------------------------------------------------ | Atomic Symbol : O | | Atomic Number : 8 | | Number of core states : 1 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | LDA exch.-corr. : Pade Approx. (GHT) | | Exchange GC : Perdew-Wang GGA | | Correlation GC : Perdew-Wang GGA | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 4.0000 | | Full Potential Total Energy -75.035976 | | Trouiller-Martins normconserving PP | | n l rc energy | | 2 S 1.1500 -0.88165 | | 2 P 1.1500 -0.33505 | | 3 D 0.5186 -0.33505 | | Number of Mesh Points : 631 | | Pseudoatom Total Energy -15.784815 | ============================================================ ============================================================ | Pseudopotential Report Wed Jun 7 18:55:54 2000 | ------------------------------------------------------------ | Atomic Symbol : V | | Atomic Number : 23 | | Number of core states : 3 | | Number of valence states : 3 | | Exchange-Correlation Functional : | | LDA exch.-corr. : Pade Approx. (GHT) | | Exchange GC : Perdew-Wang GGA | | Correlation GC : Perdew-Wang GGA | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 6.0000 | | 3 S 2.0000 | | 3 P 6.0000 | | 3 D 3.0000 | | Full Potential Total Energy -1046.033903 | | Trouiller-Martins normconserving PP | | n l rc energy | | 3 S 1.0000 -3.19058 | | 3 P 1.0000 -2.22945 | | 3 D 1.1000 -0.78758 | | 4 F 0.5020 -0.78758 | | Number of Mesh Points : 723 | | Pseudoatom Total Energy -70.442137 | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * O 15.9994 1.2000 NO KLEINMAN S NONLOCAL * * P LOCAL * * V 50.9420 1.2000 NO KLEINMAN S LOCAL * * P NONLOCAL * * D NONLOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 2041 13811 19 77 269 10 1 1 2043 13880 19 78 272 10 1 2 2040 13874 20 76 272 10 1 3 2040 13872 19 76 272 10 1 4 2042 13878 19 76 272 10 1 5 2044 13882 19 76 272 10 1 6 2040 13878 20 76 272 10 1 7 2040 13882 19 76 272 10 1 G=0 COMPONENT ON PROCESSOR : 0 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 11784 KBytes *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 12108 KBytes *** *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 13096 KBytes *** ************************** SUPERCELL *************************** SYMMETRY: ORTHORHOMBIC LATTICE CONSTANT(a.u.): 21.95484 CELL DIMENSION: 21.9548 .3087 .3824 .0000 .0000 .0000 VOLUME(OMEGA IN BOHR^3): 1249.14967 LATTICE VECTOR A1(BOHR): 21.9548 .0000 .0000 LATTICE VECTOR A2(BOHR): .0000 6.7766 .0000 LATTICE VECTOR A3(BOHR): .0000 .0000 8.3961 RECIP. LAT. VEC. B1(2Pi/BOHR): .0455 .0000 .0000 RECIP. LAT. VEC. B2(2Pi/BOHR): .0000 .1476 .0000 RECIP. LAT. VEC. B3(2Pi/BOHR): .0000 .0000 .1191 REAL SPACE MESH: 154 48 60 WAVEFUNCTION CUTOFF(RYDBERG): 120.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 480.00000 NUMBER OF PLANE WAVES PER WAVEFUNCTION 32659 NUMBER OF PLANE WAVES AT GAMMA POINT 27743 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 110957 NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 3700 TROTTER FACTOR : 1.00000E-03 KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 4 NKP KX KY KZ WEIGHT NGW 1 .00000 1.07994 .87163 .44444 27747 2 .00000 1.07994 .00000 .22222 27736 3 .00000 .00000 .87163 .22222 27681 4 .00000 .00000 .00000 .11111 27743 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 19548 KBytes *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 20268 KBytes *** GENERATE ATOMIC BASIS SET O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 V SLATER ORBITALS 3S ALPHA= 3.9167 OCCUPATION= 2.00 3P ALPHA= 3.9167 OCCUPATION= 6.00 3D ALPHA= 4.1000 OCCUPATION= 3.00 4S ALPHA= .8919 OCCUPATION= 2.00 INITIALIZATION TIME: 1.11 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 22720 KBytes *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 22760 KBytes *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 29828 KBytes *** ATRHO| CHARGE(R-SPACE): 112.000000 (G-SPACE): 112.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 18.747235 .000000 3.890395 2 O 3.207602 .000000 3.890395 3 O 14.185239 3.388279 4.505658 4 O 7.769597 3.388279 4.505658 5 O 14.967271 .000000 -.061963 6 O 6.987566 .000000 -.061963 7 O 17.964984 3.388279 .061963 8 O 3.989852 3.388279 .061963 9 O .000000 .000000 .030226 10 O 10.977418 3.388279 -.030226 11 V 18.692348 .000000 .895355 12 V 3.262489 .000000 .895355 13 V 14.239907 3.388279 7.500530 14 V 7.714930 3.388279 7.500530 **************************************************************** *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 66304 KBytes *** DEGREES OF FREEDOM FOR SYSTEM: 39 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 11.97 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 66308 KBytes *** EWALD| SUM IN REAL SPACE OVER 17*17*17 CELLS <<1:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 1.84 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.008E-07 5.529E-08 6.00 8.48 <<2:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 1.85 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.527E-07 4.253E-08 6.00 8.92 <<3:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 1.86 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.326E-07 3.437E-08 6.00 8.43 <<4:4<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 1.84 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.185E-07 2.023E-08 6.00 8.43 EIGENVALUES(EV) AND OCCUPATION: K POINT: 1 .000000 1.079941 .871633 .444444 1 -82.0002006 2.000 2 -81.9964732 2.000 3 -81.9953771 2.000 4 -81.9916512 2.000 5 -55.3725759 2.000 6 -55.3681078 2.000 7 -55.3549172 2.000 8 -55.3498290 2.000 9 -55.2259766 2.000 10 -55.2219722 2.000 11 -55.2145838 2.000 12 -55.2105269 2.000 13 -55.0945034 2.000 14 -55.0867228 2.000 15 -55.0839037 2.000 16 -55.0785842 2.000 17 -13.8781006 2.000 18 -13.8208278 2.000 19 -13.7507483 2.000 20 -13.6856404 2.000 21 -13.4493877 2.000 22 -13.3691811 2.000 23 -13.2307242 2.000 24 -13.1031411 2.000 25 -13.0985694 2.000 26 -13.0457996 2.000 27 -12.8789617 2.000 28 -12.8386168 2.000 29 -12.7088217 2.000 30 -12.6631777 2.000 31 -12.5816521 2.000 32