[CPMD-list] CPMD running errors
Juerg Hutter
hutter at pci.unizh.ch
Wed Oct 6 19:46:09 CEST 2004
Hi
there were several bug fixes to this routines since
the version 3.7.2 you are using. The current version 3.9.1
might solve the problem. If not please let us know.
As a work around you can change the following line in
forces_diag.F
from
LFORCES_DIAG=MAX(LFORCES_DIAG,LTSCR)
to
LFORCES_DIAG=MAX(LFORCES_DIAG,LTSCR,100000)
or any other number needed to get it running.
regards
Juerg Hutter
----------------------------------------------------------
Juerg Hutter Phone : ++41 1 635 4491
Physical Chemistry Institute FAX : ++41 1 635 6838
University of Zurich E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------
On Sun, 3 Oct 2004, Xudong Tang wrote:
> hi,
>
> I'm trying to simulate Pt slab relaxation with CPMD code on a terascale
> computing system which is a HP Alphaserver Cluster comprising 750
> 4-processor compute nodes. With the same input file, I got some reasonable
> results on normal PC. However, when I run it on this cluster with
> "COMPAQ-SC80" Makefile, I got some error messages which are shown below.
>
> Xudong
>
>
>
> --------------------------------------------------------------------------------------------------------------------------------------
> PROGRAM CPMD STARTED AT: Sun Oct 3 21:04:28 2004
>
>
> ****** ****** **** **** ******
> ******* ******* ********** *******
> *** ** *** ** **** ** ** ***
> ** ** *** ** ** ** ** **
> ** ******* ** ** ** **
> *** ****** ** ** ** ***
> ******* ** ** ** *******
> ****** ** ** ** ******
>
> VERSION 3.7.2
>
> 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
>
>
> *** Oct 3 2004 -- 21:01:17 ***
>
> THE INPUT FILE IS: in.txt
> THIS JOB RUNS ON: iam293
> THE CURRENT DIRECTORY IS:
> /usr/users/1/xtang/Pt111
> THE TEMPORARY DIRECTORY IS:
> /usr/users/1/xtang/Pt111
> THE PROCESS ID IS: 3158809
>
>
> OPTIMIZATION OF IONIC POSITIONS
>
>
> FREE ENERGY FUNCTIONAL WITH TROTTER FACTORISATION
> A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994)
>
> PATH TO THE RESTART FILES: ./
> GRAM-SCHMIDT ORTHOGONALIZATION
> MAXIMUM NUMBER OF STEPS: 5000 STEPS
> MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
> WRITE WAVEFUNCTIONS IN COMPRESSED FORM TO FILE
> COMPRESSION FACTOR IS 2
> PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
> STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
> STORE INTERMEDIATE RESULTS EVERY 5001 SELF-CONSISTENT 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: 5.0000E-04
> LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
> MAX. FRIESNER ITERATIONS 1
> MAX. KRYLOV SUBSPACE 6
> MAX. KRYLOV BLOCK SIZE 10
> 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: 1.1000
> CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 1.000000E-03
> GEOMETRY OPTIMIZATION BY QUASI-NEWTON UPDATE
> INITIAL HESSIAN IS UNIT MATRIX
> 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 327974 kBYTES ***
>
> AUTOMATIC DETERMINATION OF THE POINT GROUP:
>
> THE CRYSTAL SYSTEM IS HEXAGONAL WITH 12 OPERATIONS:
> 1 3[ 0 0 1] 3[ 0 0 -1] 2[ 0 1 0] 2[ 1 0 0]
> 2[ 1 1 0] -1 -3[ 0 0 1] -3[ 0 0 -1] -2[ 0 1 0]
> -2[ 1 0 0] -2[ 1 1 0]
> THE SPACE GROUP IS NON-SYMMORPHIC,
> (SUM OF TRANSLATION VECTORS= 5.500000)
> THE POINT GROUP OF THE CRYSTAL IS <3>m(d3) [INDEX=10]
> NUMBER OF PRIMITIVE CELL: 1
> THE POINT GROUP OF THE CRYSTAL CONTAINS THE INVERSION
>
> SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 2
> INDEXES: 1 2
> REQUIRED PRECISION FOR SYMMETRY: 1.00E-06
>
> NUMBER OF IRREDUCIBLE REPRESENTATIONS: 6
> DIMENSION OF IR: 1 1 1 1 2 2
>
> ***************************** ATOMS ****************************
> NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
> 1 Pt 0.000000 0.000000 0.000000 0
> 2 Pt 0.000000 3.039620 4.298690 3
> 3 Pt 2.632388 1.519810 8.597380 3
> ****************************************************************
>
> ******************* SPECIAL K-POINTS GENERATION ****************
> DIMENSIONS ARE:
> NUMBER OF ATOMS 3
> K POINTS MONKHORST-PACK MESH 7 7 1
> MAXIMAL NUMBER OF K POINTS 49
> CONSTANT VECTOR SHIFT (MACDONALD) 0.000 0.000 0.000
> NON SYMMETRIC SPECIAL K POINTS
> --> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION)
> NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 8
> NKP KX KY KZ WEIGHT
> 1 0.428571 -0.412393 0.000000 0.122449
> 2 -0.571429 0.000000 0.000000 0.122449
> 3 0.428571 0.247436 0.000000 0.122449
> 4 0.428571 0.082479 0.000000 0.244898
> 5 0.285714 0.164957 0.000000 0.122449
> 6 0.285714 0.000000 0.000000 0.122449
> 7 0.142857 0.082479 0.000000 0.122449
> 8 0.000000 0.000000 0.000000 0.020408
> ****************************************************************
>
>
> NUMBER OF STATES: 30
> NUMBER OF ELECTRONS: 30.00000
> CHARGE: 0.00000
> ELECTRON TEMPERATURE(KELVIN): 1000.00000
> 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 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
> 0.0 0.0 0.0 0.0
>
> Goedecker/Hartwigsen s ? PP
>
> ****************************************************************
> * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
> * Pt 195.0900 1.2000 NO GOEDECKER S NONLOCAL *
> * P NONLOCAL *
> * D NONLOCAL *
> * F LOCAL *
> ****************************************************************
>
>
> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
> NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
> 0 120 614 1 30 90 1 1
> 1 119 616 0 30 90 1 1
> 2 119 617 1 30 90 1 1
> 3 119 619 1 30 90 1 1
> 4 119 619 1 30 90 1 1
> 5 119 618 0 30 90 1 1
> 6 119 618 1 30 90 1 1
> 7 120 621 1 30 90 0 1
> 8 120 617 1 30 90 1 1
> 9 120 620 0 30 90 1 1
> 10 120 616 1 30 90 1 1
> 11 120 618 1 30 90 1 1
> 12 121 614 1 30 90 1 1
> 13 122 619 0 30 90 1 1
> 14 122 617 1 30 90 1 1
> 15 122 619 1 30 90 1 1
> 16 122 618 1 30 90 1 1
> 17 122 620 0 30 90 1 1
> 18 122 614 1 30 90 1 1
> 19 123 613 1 30 90 1 1
> 20 123 617 1 30 90 1 1
> 21 123 618 0 30 90 1 1
> 22 123 619 1 30 90 1 1
> 23 122 619 1 30 90 0 1
> 24 122 619 1 30 90 1 1
> 25 122 612 0 29 89 1 1
> 26 122 617 1 30 90 1 1
> 27 123 614 1 30 88 1 1
> 28 124 611 1 32 88 1 1
> 29 124 612 0 32 88 1 1
> 30 124 612 1 32 88 1 1
> 31 124 614 1 32 88 1 1
> G=0 COMPONENT ON PROCESSOR : 25
> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
>
> *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 329015 kBYTES ***
> *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 329015 kBYTES ***
> *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 329015 kBYTES ***
>
> ************************** SUPERCELL ***************************
> SYMMETRY: HEXAGONAL
> POINT GROUP : [HEXAGONAL] <3>m(d3d)
> LATTICE CONSTANT(a.u.): 5.26478
> CELL DIMENSION: 5.2648 1.0000 6.5320 0.0000 0.0000 -0.5000
> VOLUME(OMEGA IN BOHR^3): 825.49919
> LATTICE VECTOR A1(BOHR): 5.2648 0.0000 0.0000
> LATTICE VECTOR A2(BOHR): -2.6324 4.5594 0.0000
> LATTICE VECTOR A3(BOHR): 0.0000 0.0000 34.3895
> RECIP. LAT. VEC. B1(2Pi/BOHR): 0.1899 0.1097 0.0000
> RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.2193 0.0000
> RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0291
> REAL SPACE MESH: 24 24 160
> WAVEFUNCTION CUTOFF(RYDBERG): 50.00000
> DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 200.00000
> NUMBER OF PLANE WAVES PER WAVEFUNCTION 7771
> NUMBER OF PLANE WAVES AT GAMMA POINT 4883
> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 19731
> NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 614
> TROTTER FACTOR : 1.00000E-03
> KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 8
> NKP KX KY KZ WEIGHT NGW
> 1 0.42857 -0.41239 0.00000 0.12245 4952
> 2 -0.57143 0.00000 0.00000 0.12245 4956
> 3 0.42857 0.24744 0.00000 0.12245 4940
> 4 0.42857 0.08248 0.00000 0.24490 4951
> 5 0.28571 0.16496 0.00000 0.12245 4922
> 6 0.28571 0.00000 0.00000 0.12245 4922
> 7 0.14286 0.08248 0.00000 0.12245 4870
> 8 0.00000 0.00000 0.00000 0.02041 4883
> ****************************************************************
>
> *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 331980 kBYTES ***
> *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 331980 kBYTES ***
>
> GENERATE ATOMIC BASIS SET
> Pt SLATER ORBITALS
> 5D ALPHA= 3.8000 OCCUPATION= 9.00
> 6S ALPHA= 0.8452 OCCUPATION= 1.00
>
>
> INITIALIZATION TIME: 0.71 SECONDS
>
> *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 332275 kBYTES ***
> *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 332275 kBYTES ***
> *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 334061 kBYTES ***
> ATRHO| WARNING! THE NUMBER OF GENERATED ATOMIC STATE (18)
> ATRHO| WARNING! IS LESS THAN THE NUMBER OF STATE (30)
> ATRHO| WARNING! 12 STATES ARE EQUAL TO ZERO
> ATRHO| USE SECTION BASIS TO SPECIFY ATOMIC BASIS
> ATRHO| CHARGE(R-SPACE): 30.000000 (G-SPACE): 30.000000
> ATOMWF| WARNING! RANDOMIZATION OF 12 STATES
>
> ****************************************************************
> * ATOMIC COORDINATES *
> ****************************************************************
> 1 Pt 0.000000 0.000000 0.000000
> 2 Pt 0.000000 3.039620 4.298690
> 3 Pt 2.632388 1.519810 8.597380
> ****************************************************************
>
> *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 334282 kBYTES ***
>
> DEGREES OF FREEDOM FOR SYSTEM: 6
> FIXED COORDINATES
> NR TYPE X Y Z
> 1 Pt FIX FIX FIX
>
>
> THE CRYSTAL SYSTEM IS HEXAGONAL WITH 12 OPERATIONS:
> 1 3[ 0 0 1] 3[ 0 0 -1] 2[ 0 1 0] 2[ 1 0 0]
> 2[ 1 1 0] -1 -3[ 0 0 1] -3[ 0 0 -1] -2[ 0 1 0]
> -2[ 1 0 0] -2[ 1 1 0]
> THE SPACE GROUP IS NON-SYMMORPHIC,
> (SUM OF TRANSLATION VECTORS= 5.500000)
> THE POINT GROUP OF THE CRYSTAL IS <3>m(d3) [INDEX=10]
> NUMBER OF PRIMITIVE CELL: 1
> THE POINT GROUP OF THE CRYSTAL CONTAINS THE INVERSION
>
> SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 2
> INDEXES: 1 2
> REQUIRED PRECISION FOR SYMMETRY: 1.00E-06
>
>
> ****************************************************************
> * ATOMIC COORDINATES *
> ****************************************************************
> 1 Pt 0.000000 0.000000 0.000000
> 2 Pt 0.000000 3.039620 4.298690
> 3 Pt 2.632388 1.519810 8.597380
> ****************************************************************
>
> ================================================================
> == FORCES INITIALIZATION ==
> ================================================================
> EWALD SUM IN REAL SPACE OVER 7* 7* 7 CELLS
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.860E-06 1.820E-07 6.00 0.52
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 6.288E-06 1.038E-07 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.926E-06 7.900E-08 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 6.048E-06 1.296E-07 6.00 0.48
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 6.472E-06 4.891E-08 6.00 0.48
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.498E-06 7.785E-08 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.805E-06 4.509E-08 6.00 0.48
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.378E-06 4.991E-08 6.00 0.47
>
> EIGENVALUES(EV) AND OCCUPATION:
> K POINT: 1 0.428571 -0.412393 0.000000 0.122449
> 1 -47.7236619 2.000 2 -45.7297072 2.000
> 3 -45.3967809 2.000 4 -43.8332891 2.000
> 5 -43.3088130 2.000 6 -42.6622938 2.000
> 7 -42.0598608 2.000 8 -41.1520002 2.000
> 9 -39.6304370 2.000 10 -39.4354053 2.000
> 11 -38.3754095 2.000 12 -35.4043591 2.000
> 13 -34.7257805 1.987 14 -34.3131940 1.118
> 15 -33.6611965 0.001 16 -31.6696207 0.000
> 17 -30.4279854 0.000 18 -28.0018276 0.000
> 19 -9.2152955 0.000 20 -2.5119537 0.000
> 21 1.8201087 0.000 22 10.1106571 0.000
> 23 14.4114524 0.000 24 18.2893938 0.000
> 25 20.7015329 0.000 26 26.2046935 0.000
> 27 28.6701220 0.000 28 33.9666535 0.000
> 29 38.5357594 0.000 30 49.4201610 0.000
> K POINT: 2 -0.571429 0.000000 0.000000 0.122449
> 1 -47.8290557 2.000 2 -44.9072984 2.000
> 3 -44.7217768 2.000 4 -44.0298315 2.000
> 5 -43.4501672 2.000 6 -42.2584484 2.000
> 7 -42.2078453 2.000 8 -41.8396621 2.000
> 9 -41.6957077 2.000 10 -41.0569894 2.000
> 11 -36.8894462 2.000 12 -36.6739732 2.000
> 13 -35.1965415 2.000 14 -34.7668788 1.992
> 15 -34.1197111 0.237 16 -31.7544062 0.000
> 17 -30.8359700 0.000 18 -28.0314332 0.000
> 19 -5.1390412 0.000 20 2.0589262 0.000
> 21 5.2466981 0.000 22 9.8787485 0.000
> 23 17.6939415 0.000 24 18.5050071 0.000
> 25 28.6312190 0.000 26 31.8150030 0.000
> 27 35.2109468 0.000 28 37.8949842 0.000
> 29 46.9002807 0.000 30 51.6132175 0.000
> K POINT: 3 0.428571 0.247436 0.000000 0.122449
> 1 -48.9567123 2.000 2 -46.3301535 2.000
> 3 -45.8387140 2.000 4 -44.0697483 2.000
> 5 -43.7082560 2.000 6 -42.6916650 2.000
> 7 -42.1802784 2.000 8 -41.5473422 2.000
> 9 -39.7948311 2.000 10 -39.6860670 2.000
> 11 -39.3354724 2.000 12 -38.5809616 2.000
> 13 -38.3181680 2.000 14 -34.3445423 1.292
> 15 -34.2769021 0.908 16 -32.7534428 0.000
> 17 -31.5640074 0.000 18 -31.2576288 0.000
> 19 -6.3956799 0.000 20 -0.2436550 0.000
> 21 8.2960973 0.000 22 10.9884599 0.000
> 23 17.6752499 0.000 24 21.8498273 0.000
> 25 23.9887582 0.000 26 29.3006655 0.000
> 27 34.4843352 0.000 28 39.1807481 0.000
> 29 43.1674511 0.000 30 48.4050383 0.000
> K POINT: 4 0.428571 0.082479 0.000000 0.244898
> 1 -49.6066922 2.000 2 -45.7524851 2.000
> 3 -45.3306957 2.000 4 -44.3461863 2.000
> 5 -44.1849906 2.000 6 -42.8315581 2.000
> 7 -42.4950574 2.000 8 -42.0892239 2.000
> 9 -41.7211768 2.000 10 -41.4798065 2.000
> 11 -39.1642743 2.000 12 -38.7272567 2.000
> 13 -38.2549276 2.000 14 -36.3736517 2.000
> 15 -34.4397301 1.692 16 -33.2435810 0.000
> 17 -32.3284713 0.000 18 -31.1845267 0.000
> 19 -7.5244440 0.000 20 0.1188943 0.000
> 21 5.2480963 0.000 22 13.1192303 0.000
> 23 16.8889490 0.000 24 20.4171528 0.000
> 25 24.1596134 0.000 26 27.6891701 0.000
> 27 31.1192250 0.000 28 35.9381472 0.000
> 29 43.1874054 0.000 30 46.1820122 0.000
> K POINT: 5 0.285714 0.164957 0.000000 0.122449
> 1 -50.8233943 2.000 2 -46.4404660 2.000
> 3 -45.8314873 2.000 4 -44.4934779 2.000
> 5 -44.3845861 2.000 6 -43.0802619 2.000
> 7 -42.7808448 2.000 8 -42.0732624 2.000
> 9 -41.8086901 2.000 10 -41.6460398 2.000
> 11 -41.5876861 2.000 12 -41.2559177 2.000
> 13 -39.2579993 2.000 14 -36.5007222 2.000
> 15 -34.5498797 1.904 16 -34.3316315 1.222
> 17 -33.7636736 0.004 18 -31.9504735 0.000
> 19 -8.4285045 0.000 20 3.8812468 0.000
> 21 5.2835727 0.000 22 11.2136956 0.000
> 23 15.3739248 0.000 24 20.4028637 0.000
> 25 22.6241706 0.000 26 27.0650392 0.000
> 27 31.0293504 0.000 28 38.3545602 0.000
> 29 41.1514742 0.000 30 44.1114988 0.000
> K POINT: 6 0.285714 0.000000 0.000000 0.122449
> 1 -51.2784711 2.000 2 -46.4015666 2.000
> 3 -45.8343701 2.000 4 -44.9233409 2.000
> 5 -44.8063557 2.000 6 -43.3209298 2.000
> 7 -43.1964643 2.000 8 -42.1921508 2.000
> 9 -42.0844806 2.000 10 -41.8809498 2.000
> 11 -41.5519556 2.000 12 -41.4490203 2.000
> 13 -39.2902740 2.000 14 -37.1256130 2.000
> 15 -34.8385567 1.996 16 -34.4890967 1.814
> 17 -33.9646956 0.043 18 -31.9600506 0.000
> 19 -9.1664547 0.000 20 -0.2247812 0.000
> 21 5.9537958 0.000 22 11.1787561 0.000
> 23 13.8057103 0.000 24 21.3483745 0.000
> 25 25.2837222 0.000 26 29.6842250 0.000
> 27 33.4938789 0.000 28 39.2372622 0.000
> 29 43.6473719 0.000 30 54.6955566 0.000
> K POINT: 7 0.142857 0.082479 0.000000 0.122449
> 1 -52.3175043 2.000 2 -47.5474505 2.000
> 3 -46.7909266 2.000 4 -44.7236500 2.000
> 5 -44.6784124 2.000 6 -44.1766323 2.000
> 7 -44.0417733 2.000 8 -42.4143771 2.000
> 9 -42.2077147 2.000 10 -42.1624670 2.000
> 11 -41.9172694 2.000 12 -41.8506839 2.000
> 13 -40.3100430 2.000 14 -37.0838848 2.000
> 15 -36.2788303 2.000 16 -34.6129045 1.952
> 17 -34.3835358 1.483 18 -32.3729606 0.000
> 19 -10.1265596 0.000 20 1.8328790 0.000
> 21 7.5041030 0.000 22 13.4664483 0.000
> 23 17.6934953 0.000 24 22.9085208 0.000
> 25 24.2438652 0.000 26 27.8671254 0.000
> 27 36.9690144 0.000 28 39.0145509 0.000
> 29 41.9606520 0.000 30 52.8837873 0.000
> K POINT: 8 0.000000 0.000000 0.000000 0.020408
> 1 -52.7959641 2.000 2 -48.2122310 2.000
> 3 -47.4201073 2.000 4 -44.7827387 2.000
> 5 -44.7763302 2.000 6 -44.6557625 2.000
> 7 -44.6462189 2.000 8 -42.3919662 2.000
> 9 -42.3247510 2.000 10 -42.3071155 2.000
> 11 -41.8753784 2.000 12 -41.8570693 2.000
> 13 -41.1071853 2.000 14 -37.1508441 2.000
> 15 -37.1487204 2.000 16 -34.7239435 1.987
> 17 -34.7095170 1.984 18 -32.1225736 0.000
> 19 -10.2783928 0.000 20 6.5639397 0.000
> 21 11.7925333 0.000 22 13.3009490 0.000
> 23 15.9023851 0.000 24 19.6770454 0.000
> 25 21.9184351 0.000 26 25.9841107 0.000
> 27 30.5810343 0.000 28 36.9307001 0.000
> 29 43.1588270 0.000 30 51.6700361 0.000
> CHEMICAL POTENTIAL = -34.2927779929 EV
>
> TOTAL INTEGRATED ELECTRONIC DENSITY
> IN G-SPACE = 30.000000
> IN R-SPACE = 30.000000
>
> (F+E2+X-V) TOTAL ENERGY = -81.76637547 A.U.
> (F) ELECTRONIC FREE ENERGY = -46.15266586 A.U.
> (E2=I-H-S+R) ELECTROSTATIC ENERGY = -40.01811064 A.U.
> (S) ESELF = 99.73556614 A.U.
> (R) ESR = 0.00326960 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -14.21719068 A.U.
> (V) EXCHANGE-CORRELATION POTEN. = -18.62159171 A.U.
>
> ==------------------------------------------------------------==
> == NFI= 1 ETOT= -81.766375 TCPU= 6.18 ==
> == DRHOMAX= 5.336E-02 DETOT= 0.000E+00 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.917E-06 1.084E-08 6.00 0.48
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.807E-06 9.177E-09 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.518E-06 6.852E-09 6.00 0.48
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.692E-06 5.059E-09 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.570E-06 3.739E-09 6.00 0.48
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.891E-06 3.420E-09 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.764E-06 2.223E-09 6.00 0.47
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.008E-06 2.259E-09 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 2 ETOT= -81.509186 TCPU= 5.99 ==
> == DRHOMAX= 4.515E-02 DETOT= 2.572E-01 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.773E-06 2.140E-09 6.00 0.47
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.441E-06 1.792E-09 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.048E-06 1.285E-09 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 8.840E-07 6.344E-10 6.00 0.48
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.065E-06 4.271E-10 6.00 0.48
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 7.905E-07 2.666E-10 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 7.325E-07 2.628E-10 6.00 0.46
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.967E-07 3.515E-10 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 3 ETOT= -79.924137 TCPU= 5.96 ==
> == DRHOMAX= 3.945E-02 DETOT= 1.585E+00 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.480E-07 3.910E-09 6.00 0.48
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 8.997E-07 3.271E-09 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 6.867E-07 1.949E-09 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 7.517E-07 3.077E-09 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 8.281E-07 1.416E-09 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 6.078E-07 5.874E-10 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.131E-07 5.401E-10 6.00 0.47
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 6.916E-07 4.687E-10 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 4 ETOT= -79.291483 TCPU= 5.97 ==
> == DRHOMAX= 3.122E-02 DETOT= 6.327E-01 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.706E-07 1.013E-09 6.00 0.47
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.873E-07 8.911E-10 6.00 0.48
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.610E-07 8.144E-10 6.00 0.46
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.043E-07 4.495E-10 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.838E-07 2.564E-10 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.575E-07 2.726E-10 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.468E-07 1.611E-10 6.00 0.47
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.891E-07 1.169E-10 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 5 ETOT= -79.375083 TCPU= 5.97 ==
> == DRHOMAX= 2.720E-02 DETOT= -8.360E-02 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.784E-07 2.116E-10 6.00 0.47
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.970E-07 1.661E-10 6.00 0.48
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 4.573E-07 1.443E-10 6.00 0.48
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.604E-07 1.199E-10 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.769E-07 5.552E-11 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.323E-07 3.494E-11 6.00 0.48
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.555E-07 2.406E-11 6.00 0.48
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.506E-07 1.793E-11 6.00 0.48
> ==------------------------------------------------------------==
> == NFI= 6 ETOT= -78.967626 TCPU= 6.01 ==
> == DRHOMAX= 2.459E-02 DETOT= 4.075E-01 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.043E-07 8.896E-11 6.00 0.47
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.209E-07 6.507E-11 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.089E-07 5.298E-11 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 8.096E-08 4.724E-11 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.073E-07 2.555E-11 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.125E-07 1.137E-11 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.430E-07 7.466E-12 6.00 0.48
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.831E-07 7.779E-12 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 7 ETOT= -78.898750 TCPU= 5.98 ==
> == DRHOMAX= 2.191E-02 DETOT= 6.888E-02 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.364E-07 1.486E-11 6.00 0.47
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.112E-07 1.677E-11 6.00 0.48
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.666E-07 1.016E-11 6.00 0.48
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.103E-07 7.589E-12 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.482E-07 3.409E-12 6.00 0.46
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.324E-07 1.815E-12 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.145E-07 7.306E-13 6.00 0.47
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.041E-07 4.061E-13 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 8 ETOT= -78.898320 TCPU= 5.99 ==
> == DRHOMAX= 1.769E-02 DETOT= 4.302E-04 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 8.308E-08 2.312E-12 6.00 0.47
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 4.706E-08 1.516E-12 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 6.887E-08 1.419E-12 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.754E-08 1.244E-12 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.902E-08 6.021E-13 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.226E-07 5.241E-13 6.00 0.46
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.724E-07 5.493E-13 6.00 0.47
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.012E-06 3.757E-13 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 9 ETOT= -78.891282 TCPU= 5.97 ==
> == DRHOMAX= 1.539E-02 DETOT= 7.039E-03 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.068E-07 1.837E-12 6.00 0.48
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 7.829E-08 2.150E-12 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 9.362E-08 2.124E-12 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 4.116E-08 1.773E-12 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 9.767E-08 1.457E-12 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.873E-07 1.185E-12 6.00 0.48
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.060E-07 8.669E-13 6.00 0.47
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.520E-07 7.534E-13 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 10 ETOT= -78.884815 TCPU= 5.98 ==
> == DRHOMAX= 1.606E-02 DETOT= 6.466E-03 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 4.032E-08 4.404E-13 6.00 0.47
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.307E-08 4.812E-13 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 4.699E-08 4.463E-13 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.773E-08 5.266E-13 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 4.198E-08 5.578E-13 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.066E-07 3.567E-13 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.539E-07 2.604E-13 6.00 0.48
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.210E-06 2.362E-13 6.00 0.46
> ==------------------------------------------------------------==
> == NFI= 11 ETOT= -78.882268 TCPU= 5.98 ==
> == DRHOMAX= 1.248E-02 DETOT= 2.547E-03 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 8.779E-08 1.366E-12 6.00 0.48
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.291E-08 1.304E-12 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 8.160E-08 7.464E-13 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.097E-08 1.173E-12 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.409E-07 1.128E-12 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.529E-07 8.630E-13 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.066E-07 6.367E-13 6.00 0.48
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.836E-07 5.112E-13 6.00 0.46
> ==------------------------------------------------------------==
> == NFI= 12 ETOT= -78.880568 TCPU= 5.98 ==
> == DRHOMAX= 1.001E-02 DETOT= 1.700E-03 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.423E-08 2.522E-13 6.00 0.48
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.100E-08 2.714E-13 6.00 0.46
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.492E-08 1.301E-13 6.00 0.48
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.613E-08 1.952E-13 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.988E-08 1.747E-13 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.135E-07 9.547E-14 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 9.582E-08 7.127E-14 6.00 0.47
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.898E-07 6.155E-14 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 13 ETOT= -78.880067 TCPU= 6.00 ==
> == DRHOMAX= 5.878E-03 DETOT= 5.011E-04 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 8.733E-08 5.365E-14 6.00 0.47
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.302E-08 5.312E-14 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.325E-08 2.855E-14 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.727E-08 4.528E-14 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.410E-07 4.643E-14 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.756E-07 2.780E-14 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.702E-07 2.245E-14 6.00 0.48
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 7.044E-08 1.490E-14 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 14 ETOT= -78.880053 TCPU= 5.96 ==
> == DRHOMAX= 5.912E-03 DETOT= 1.344E-05 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.860E-08 2.111E-14 6.00 0.47
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 7.175E-09 3.012E-14 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.942E-08 1.397E-14 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.856E-08 2.726E-14 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 7.170E-08 2.043E-14 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 6.916E-08 1.595E-14 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.713E-08 1.112E-14 6.00 0.47
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.823E-07 9.945E-15 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 15 ETOT= -78.880077 TCPU= 5.97 ==
> == DRHOMAX= 3.586E-03 DETOT= -2.362E-05 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 4.842E-08 2.722E-15 6.00 0.47
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.658E-08 2.208E-15 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.790E-08 2.618E-15 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 4.164E-08 2.377E-15 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.113E-07 2.507E-15 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 9.364E-08 2.272E-15 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.081E-07 2.294E-15 6.00 0.47
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.496E-08 1.574E-15 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 16 ETOT= -78.880082 TCPU= 5.95 ==
> == DRHOMAX= 1.999E-03 DETOT= -5.505E-06 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.542E-08 6.559E-16 6.00 0.47
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 6.301E-09 5.057E-16 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.651E-08 5.861E-16 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.957E-08 8.618E-16 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.514E-08 6.668E-16 6.00 0.48
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.344E-08 1.110E-15 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.030E-08 7.369E-16 6.00 0.47
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.124E-07 5.002E-16 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 17 ETOT= -78.880083 TCPU= 5.98 ==
> == DRHOMAX= 1.511E-03 DETOT= -6.819E-07 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.805E-08 5.860E-17 6.00 0.48
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.542E-08 5.793E-17 6.00 0.48
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.218E-08 5.819E-17 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.979E-08 9.667E-17 6.00 0.48
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.738E-07 9.731E-17 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.780E-08 8.876E-17 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 7.959E-08 6.560E-17 6.00 0.47
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.737E-08 3.828E-17 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 18 ETOT= -78.880084 TCPU= 5.99 ==
> == DRHOMAX= 1.293E-03 DETOT= -4.701E-07 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.102E-08 5.906E-17 6.00 0.48
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.357E-09 5.546E-17 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.130E-08 6.066E-17 6.00 0.48
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.453E-08 8.969E-17 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.967E-08 6.246E-17 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.329E-08 8.511E-17 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.165E-08 4.471E-17 6.00 0.47
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 4.134E-08 2.809E-17 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 19 ETOT= -78.880085 TCPU= 5.99 ==
> == DRHOMAX= 1.520E-03 DETOT= -9.999E-07 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.885E-08 5.043E-17 6.00 0.48
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.505E-08 4.650E-17 6.00 0.61
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.15
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.330E-08 5.003E-17 6.00 0.54
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.14
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 8.441E-08 5.849E-17 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.150E-07 4.697E-17 6.00 0.54
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.116E-08 3.853E-17 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 4.821E-08 2.356E-17 6.00 0.47
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.511E-09 1.873E-17 6.00 0.48
> ==------------------------------------------------------------==
> == NFI= 20 ETOT= -78.880085 TCPU= 6.48 ==
> == DRHOMAX= 6.860E-04 DETOT= -4.714E-07 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 6.988E-09 7.431E-18 6.00 0.47
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.441E-09 6.661E-18 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 8.750E-09 7.349E-18 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.232E-08 1.232E-17 6.00 0.48
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.189E-08 7.411E-18 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 2.192E-08 1.033E-17 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.891E-09 4.645E-18 6.00 0.48
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.588E-08 3.290E-18 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 21 ETOT= -78.880085 TCPU= 6.00 ==
> == DRHOMAX= 6.058E-04 DETOT= -7.202E-08 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.751E-08 3.650E-18 6.00 0.47
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.528E-08 2.288E-18 6.00 0.47
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.716E-08 1.804E-18 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.415E-07 7.152E-18 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 8.002E-08 4.400E-18 6.00 0.48
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.664E-08 4.219E-18 6.00 0.47
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.108E-08 2.096E-18 6.00 0.48
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 4.199E-09 1.489E-18 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 22 ETOT= -78.880085 TCPU= 6.01 ==
> == DRHOMAX= 5.655E-04 DETOT= -1.365E-07 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
>
> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 4.787E-09 1.908E-18 6.00 0.46
>
> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 5.454E-09 1.365E-18 6.00 0.48
>
> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 3 9.835E-09 6.100E-19 6.00 0.47
>
> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.655E-08 1.760E-18 6.00 0.47
>
> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 3.440E-09 1.204E-18 6.00 0.47
>
> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 0 1.275E-08 1.574E-18 6.00 0.48
>
> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 1 1.305E-09 7.259E-19 6.00 0.47
>
> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
> >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
> >> CYCLE NCONV B2MAX B2MIN #HPSI TIME
> 1 2 6.405E-09 5.352E-19 6.00 0.47
> ==------------------------------------------------------------==
> == NFI= 23 ETOT= -78.880085 TCPU= 5.99 ==
> == DRHOMAX= 3.157E-04 DETOT= -1.347E-08 THL= 0.000E+00 ==
> ==------------------------------------------------------------==
> ================================================================
> == END OF FORCES INITIALIZATION ==
> ================================================================
> CPU TIME FOR INITIALIZATION 140.77 SECONDS
>
>
> ================================================================
> = GEOMETRY OPTIMIZATION =
> ================================================================
>
> TOTAL INTEGRATED ELECTRONIC DENSITY
> IN G-SPACE = 30.000000
> IN R-SPACE = 30.000000
>
> (F+E2+X-V) TOTAL ENERGY = -78.88008533 A.U.
> (F) ELECTRONIC FREE ENERGY = -7.57950725 A.U.
> (E2=I-H-S+R) ELECTROSTATIC ENERGY = -75.40692687 A.U.
> (S) ESELF = 99.73556614 A.U.
> (R) ESR = 0.00326960 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -13.30192950 A.U.
> (V) EXCHANGE-CORRELATION POTEN. = -17.40827829 A.U.
>
>
> ATOM COORDINATES GRADIENTS (-FORCES)
> 1 Pt 0.0000 0.0000 0.0000 0.000E+00 0.000E+00 -0.401E-02
> 2 Pt 0.0000 3.0396 4.2987 0.000E+00 0.000E+00 0.000E+00
> 3 Pt 2.6324 1.5198 8.5974 0.000E+00 0.000E+00 0.401E-02
> ****************************************************************
> *** TOTAL STEP NR. 0 GEOMETRY STEP NR. 0 ***
> *** GNMAX= 0.000000E+00 ETOT= -78.880085 ***
> *** GNORM= 0.000000E+00 DETOT= -7.888E+01 ***
> *** CNSTR= 0.000000E+00 TCPU= 140.77 ***
> ****************************************************************
>
> RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
>
> ATOM COORDINATES GRADIENTS (-FORCES)
> 1 Pt 0.0000 0.0000 0.0000 0.000E+00 0.000E+00 0.401E-02
> 2 Pt 0.0000 3.0396 4.2987 0.000E+00 0.000E+00 0.000E+00
> 3 Pt 2.6324 1.5198 8.5974 0.000E+00 0.000E+00 -0.401E-02
> ****************************************************************
> *** TOTAL STEP NR. 0 GEOMETRY STEP NR. 1 ***
> *** GNMAX= 4.014846E-03 ETOT= -78.880085 ***
> *** GNORM= 1.639054E-03 DETOT= 0.000E+00 ***
> *** CNSTR= 0.000000E+00 TCPU= 1.07 ***
> ****************************************************************
>
> THE CRYSTAL SYSTEM IS HEXAGONAL WITH 6 OPERATIONS:
> 1 3[ 0 0 1] 3[ 0 0 -1] -2[ 0 1 0] -2[ 1 0 0]
> -2[ 1 1 0]
> THE SPACE GROUP OF THE CRYSTAL IS SYMMORPHIC
> THE POINT GROUP OF THE CRYSTAL IS 3m(c3v) [INDEX= 9]
> NUMBER OF PRIMITIVE CELL: 1
>
> SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 3
> REQUIRED PRECISION FOR SYMMETRY: 1.00E-06
>
> LSCR= 21358 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 24]
> LSCR= 21342 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 28]
> LSCR= 21348 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 0]
> LSCR= 21358 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 4]
> LSCR= 21354 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 20]
> LSCR= 21344 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 25]
> LSCR= 21356 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 16]
> LSCR= 21356 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 5]
> LSCR= 21354 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 26]
> LSCR= 21348 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 12]
> LSCR= 21344 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 29]
> LSCR= 21352 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 1]
> LSCR= 21356 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 6]
> LSCR= 21356 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 21]
> LSCR= 21348 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 27]
> LSCR= 21360 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 17]
> LSCR= 21344 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 30]
> LSCR= 21362 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 7]
> LSCR= 21358 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 13]
> LSCR= 21348 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 31]
> LSCR= 21354 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 8]
> LSCR= 21354 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 2]
> LSCR= 21358 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 22]
> LSCR= 21348 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 18]
> LSCR= 21354 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 14]
> LSCR= 21360 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 9]
> LSCR= 21358 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 3]
> LSCR= 21358 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 23]
> LSCR= 21346 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 19]
> LSCR= 21358 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 15]
> LSCR= 21352 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 10]
> LSCR= 21356 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462
>
>
> PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 11]
> prun: ./cpmd.x (host iam300 process 30 pid 6827562) killed by signal 6
> prun: ./cpmd.x (host iam296 process 12 pid 4728671) killed by signal 6
> prun: ./cpmd.x (host iam293 process 3 pid 3158812) killed by signal 6
> prun: ./cpmd.x (host iam294 process 7 pid 3683021) killed by signal 6
> prun: ./cpmd.x (host iam298 process 20 pid 5778905) killed by signal 6
> prun: ./cpmd.x (host iam295 process 11 pid 4207386) killed by signal 6
> prun: generating backtrace for ./cpmd.x
> /local/core/rms/992529/core.cpmd.x.iam300.3
> prun: generating backtrace for ./cpmd.x
> /local/core/rms/992529/core.cpmd.x.iam296.3
> prun: ./cpmd.x (host iam297 process 19 pid 5254668) killed by signal 6
> prun: generating backtrace for ./cpmd.x
> /local/core/rms/992529/core.cpmd.x.iam293.3
> prun: generating backtrace for ./cpmd.x
> /local/core/rms/992529/core.cpmd.x.iam294.3
> prun: generating backtrace for ./cpmd.x
> /local/core/rms/992529/core.cpmd.x.iam298.3
> prun: ./cpmd.x (host iam299 process 27 pid 630