[CPMD-list] CPMD running errors (1/2)
Axel Kohlmeyer
axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Wed Oct 6 19:34:08 CEST 2004
>>> "XT" == Xudong Tang <knba713 at hotmail.com> writes:
XT> hi,
XT> I'm trying to simulate Pt slab relaxation with CPMD code on a terascale
XT> computing system which is a HP Alphaserver Cluster comprising 750
XT> 4-processor compute nodes. With the same input file, I got some reasonable
XT> results on normal PC. However, when I run it on this cluster with
XT> "COMPAQ-SC80" Makefile, I got some error messages which are shown below.
hi,
could you please try running the same job without POINT GROUP AUTO.
i have noticed some problems with geometry optimizations and
point group symmetry in combination with MPI parallel jobs before.
also, did you try the same job work with cpmd-v3.9?
there have been a ton of bugfixes since cpmd-v3.7.2.
regards,
axel.
XT> Xudong
XT> --------------------------------------------------------------------------------------------------------------------------------------
XT> PROGRAM CPMD STARTED AT: Sun Oct 3 21:04:28 2004
XT> ****** ****** **** **** ******
XT> ******* ******* ********** *******
XT> *** ** *** ** **** ** ** ***
XT> ** ** *** ** ** ** ** **
XT> ** ******* ** ** ** **
XT> *** ****** ** ** ** ***
XT> ******* ** ** ** *******
XT> ****** ** ** ** ******
XT> VERSION 3.7.2
XT> COPYRIGHT
XT> IBM RESEARCH DIVISION
XT> MPI FESTKOERPERFORSCHUNG STUTTGART
XT> The CPMD consortium
XT> WWW: http://www.cpmd.org
XT> Mailinglist: cpmd-list at cpmd.org
XT> E-mail: cpmd at cpmd.org
XT> *** Oct 3 2004 -- 21:01:17 ***
XT> THE INPUT FILE IS: in.txt
XT> THIS JOB RUNS ON: iam293
XT> THE CURRENT DIRECTORY IS:
XT> /usr/users/1/xtang/Pt111
XT> THE TEMPORARY DIRECTORY IS:
XT> /usr/users/1/xtang/Pt111
XT> THE PROCESS ID IS: 3158809
XT> OPTIMIZATION OF IONIC POSITIONS
XT> FREE ENERGY FUNCTIONAL WITH TROTTER FACTORISATION
XT> A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994)
XT> PATH TO THE RESTART FILES: ./
XT> GRAM-SCHMIDT ORTHOGONALIZATION
XT> MAXIMUM NUMBER OF STEPS: 5000 STEPS
XT> MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
XT> WRITE WAVEFUNCTIONS IN COMPRESSED FORM TO FILE
XT> COMPRESSION FACTOR IS 2
XT> PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
XT> STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
XT> STORE INTERMEDIATE RESULTS EVERY 5001 SELF-CONSISTENT STEPS
XT> STORE ELECTRONIC DENSITY IN RESTART FILE
XT> NUMBER OF DISTINCT RESTART FILES: 1
XT> TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
XT> TIME STEP FOR ELECTRONS: 5.0000
XT> TIME STEP FOR IONS: 5.0000
XT> CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 5.0000E-04
XT> LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
XT> MAX. FRIESNER ITERATIONS 1
XT> MAX. KRYLOV SUBSPACE 6
XT> MAX. KRYLOV BLOCK SIZE 10
XT> MAX. BETA^2 1.0000E-18
XT> ANDERSON MIXING PARAMETER: 2.0000E-01
XT> G-SPACE ANDERSON MIXING
XT> BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01
XT> BROYDEN CUTOFF [ECUTBROY] 2.0000E+02
XT> BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS
XT> BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS
XT> BROYDEN MIXING W02 1.0000E-02
XT> ALEXANDER MIXING: 1.1000
XT> CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 1.000000E-03
XT> GEOMETRY OPTIMIZATION BY QUASI-NEWTON UPDATE
XT> INITIAL HESSIAN IS UNIT MATRIX
XT> SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
XT> NUMBER OF SPLINE POINTS: 5000
XT> EXCHANGE CORRELATION FUNCTIONALS
XT> LDA EXCHANGE: NONE
XT> LDA XC THROUGH PADE APPROXIMATION
XT> S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
XT> *** DETSP| THE NEW SIZE OF THE PROGRAM IS 327974 kBYTES ***
XT> AUTOMATIC DETERMINATION OF THE POINT GROUP:
XT> THE CRYSTAL SYSTEM IS HEXAGONAL WITH 12 OPERATIONS:
XT> 1 3[ 0 0 1] 3[ 0 0 -1] 2[ 0 1 0] 2[ 1 0 0]
XT> 2[ 1 1 0] -1 -3[ 0 0 1] -3[ 0 0 -1] -2[ 0 1 0]
XT> -2[ 1 0 0] -2[ 1 1 0]
XT> THE SPACE GROUP IS NON-SYMMORPHIC,
XT> (SUM OF TRANSLATION VECTORS= 5.500000)
XT> THE POINT GROUP OF THE CRYSTAL IS <3>m(d3) [INDEX=10]
XT> NUMBER OF PRIMITIVE CELL: 1
XT> THE POINT GROUP OF THE CRYSTAL CONTAINS THE INVERSION
XT> SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 2
XT> INDEXES: 1 2
XT> REQUIRED PRECISION FOR SYMMETRY: 1.00E-06
XT> NUMBER OF IRREDUCIBLE REPRESENTATIONS: 6
XT> DIMENSION OF IR: 1 1 1 1 2 2
XT> ***************************** ATOMS ****************************
XT> NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
XT> 1 Pt 0.000000 0.000000 0.000000 0
XT> 2 Pt 0.000000 3.039620 4.298690 3
XT> 3 Pt 2.632388 1.519810 8.597380 3
XT> ****************************************************************
XT> ******************* SPECIAL K-POINTS GENERATION ****************
XT> DIMENSIONS ARE:
XT> NUMBER OF ATOMS 3
XT> K POINTS MONKHORST-PACK MESH 7 7 1
XT> MAXIMAL NUMBER OF K POINTS 49
XT> CONSTANT VECTOR SHIFT (MACDONALD) 0.000 0.000 0.000
XT> NON SYMMETRIC SPECIAL K POINTS
--> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION)
XT> NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 8
XT> NKP KX KY KZ WEIGHT
XT> 1 0.428571 -0.412393 0.000000 0.122449
XT> 2 -0.571429 0.000000 0.000000 0.122449
XT> 3 0.428571 0.247436 0.000000 0.122449
XT> 4 0.428571 0.082479 0.000000 0.244898
XT> 5 0.285714 0.164957 0.000000 0.122449
XT> 6 0.285714 0.000000 0.000000 0.122449
XT> 7 0.142857 0.082479 0.000000 0.122449
XT> 8 0.000000 0.000000 0.000000 0.020408
XT> ****************************************************************
XT> NUMBER OF STATES: 30
XT> NUMBER OF ELECTRONS: 30.00000
XT> CHARGE: 0.00000
XT> ELECTRON TEMPERATURE(KELVIN): 1000.00000
XT> OCCUPATION
XT> 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
XT> 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
XT> 0.0 0.0 0.0 0.0
XT> Goedecker/Hartwigsen s ? PP
XT> ****************************************************************
XT> * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
XT> * Pt 195.0900 1.2000 NO GOEDECKER S NONLOCAL *
XT> * P NONLOCAL *
XT> * D NONLOCAL *
XT> * F LOCAL *
XT> ****************************************************************
XT> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
XT> NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
XT> 0 120 614 1 30 90 1 1
XT> 1 119 616 0 30 90 1 1
XT> 2 119 617 1 30 90 1 1
XT> 3 119 619 1 30 90 1 1
XT> 4 119 619 1 30 90 1 1
XT> 5 119 618 0 30 90 1 1
XT> 6 119 618 1 30 90 1 1
XT> 7 120 621 1 30 90 0 1
XT> 8 120 617 1 30 90 1 1
XT> 9 120 620 0 30 90 1 1
XT> 10 120 616 1 30 90 1 1
XT> 11 120 618 1 30 90 1 1
XT> 12 121 614 1 30 90 1 1
XT> 13 122 619 0 30 90 1 1
XT> 14 122 617 1 30 90 1 1
XT> 15 122 619 1 30 90 1 1
XT> 16 122 618 1 30 90 1 1
XT> 17 122 620 0 30 90 1 1
XT> 18 122 614 1 30 90 1 1
XT> 19 123 613 1 30 90 1 1
XT> 20 123 617 1 30 90 1 1
XT> 21 123 618 0 30 90 1 1
XT> 22 123 619 1 30 90 1 1
XT> 23 122 619 1 30 90 0 1
XT> 24 122 619 1 30 90 1 1
XT> 25 122 612 0 29 89 1 1
XT> 26 122 617 1 30 90 1 1
XT> 27 123 614 1 30 88 1 1
XT> 28 124 611 1 32 88 1 1
XT> 29 124 612 0 32 88 1 1
XT> 30 124 612 1 32 88 1 1
XT> 31 124 614 1 32 88 1 1
XT> G=0 COMPONENT ON PROCESSOR : 25
XT> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
XT> *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 329015 kBYTES ***
XT> *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 329015 kBYTES ***
XT> *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 329015 kBYTES ***
XT> ************************** SUPERCELL ***************************
XT> SYMMETRY: HEXAGONAL
XT> POINT GROUP : [HEXAGONAL] <3>m(d3d)
XT> LATTICE CONSTANT(a.u.): 5.26478
XT> CELL DIMENSION: 5.2648 1.0000 6.5320 0.0000 0.0000 -0.5000
XT> VOLUME(OMEGA IN BOHR^3): 825.49919
XT> LATTICE VECTOR A1(BOHR): 5.2648 0.0000 0.0000
XT> LATTICE VECTOR A2(BOHR): -2.6324 4.5594 0.0000
XT> LATTICE VECTOR A3(BOHR): 0.0000 0.0000 34.3895
XT> RECIP. LAT. VEC. B1(2Pi/BOHR): 0.1899 0.1097 0.0000
XT> RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.2193 0.0000
XT> RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0291
XT> REAL SPACE MESH: 24 24 160
XT> WAVEFUNCTION CUTOFF(RYDBERG): 50.00000
XT> DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 200.00000
XT> NUMBER OF PLANE WAVES PER WAVEFUNCTION 7771
XT> NUMBER OF PLANE WAVES AT GAMMA POINT 4883
XT> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 19731
XT> NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 614
XT> TROTTER FACTOR : 1.00000E-03
XT> KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 8
XT> NKP KX KY KZ WEIGHT NGW
XT> 1 0.42857 -0.41239 0.00000 0.12245 4952
XT> 2 -0.57143 0.00000 0.00000 0.12245 4956
XT> 3 0.42857 0.24744 0.00000 0.12245 4940
XT> 4 0.42857 0.08248 0.00000 0.24490 4951
XT> 5 0.28571 0.16496 0.00000 0.12245 4922
XT> 6 0.28571 0.00000 0.00000 0.12245 4922
XT> 7 0.14286 0.08248 0.00000 0.12245 4870
XT> 8 0.00000 0.00000 0.00000 0.02041 4883
XT> ****************************************************************
XT> *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 331980 kBYTES ***
XT> *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 331980 kBYTES ***
XT> GENERATE ATOMIC BASIS SET
XT> Pt SLATER ORBITALS
XT> 5D ALPHA= 3.8000 OCCUPATION= 9.00
XT> 6S ALPHA= 0.8452 OCCUPATION= 1.00
XT> INITIALIZATION TIME: 0.71 SECONDS
XT> *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 332275 kBYTES ***
XT> *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 332275 kBYTES ***
XT> *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 334061 kBYTES ***
XT> ATRHO| WARNING! THE NUMBER OF GENERATED ATOMIC STATE (18)
XT> ATRHO| WARNING! IS LESS THAN THE NUMBER OF STATE (30)
XT> ATRHO| WARNING! 12 STATES ARE EQUAL TO ZERO
XT> ATRHO| USE SECTION BASIS TO SPECIFY ATOMIC BASIS
XT> ATRHO| CHARGE(R-SPACE): 30.000000 (G-SPACE): 30.000000
XT> ATOMWF| WARNING! RANDOMIZATION OF 12 STATES
XT> ****************************************************************
XT> * ATOMIC COORDINATES *
XT> ****************************************************************
XT> 1 Pt 0.000000 0.000000 0.000000
XT> 2 Pt 0.000000 3.039620 4.298690
XT> 3 Pt 2.632388 1.519810 8.597380
XT> ****************************************************************
XT> *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 334282 kBYTES ***
XT> DEGREES OF FREEDOM FOR SYSTEM: 6
XT> FIXED COORDINATES
XT> NR TYPE X Y Z
XT> 1 Pt FIX FIX FIX
XT> THE CRYSTAL SYSTEM IS HEXAGONAL WITH 12 OPERATIONS:
XT> 1 3[ 0 0 1] 3[ 0 0 -1] 2[ 0 1 0] 2[ 1 0 0]
XT> 2[ 1 1 0] -1 -3[ 0 0 1] -3[ 0 0 -1] -2[ 0 1 0]
XT> -2[ 1 0 0] -2[ 1 1 0]
XT> THE SPACE GROUP IS NON-SYMMORPHIC,
XT> (SUM OF TRANSLATION VECTORS= 5.500000)
XT> THE POINT GROUP OF THE CRYSTAL IS <3>m(d3) [INDEX=10]
XT> NUMBER OF PRIMITIVE CELL: 1
XT> THE POINT GROUP OF THE CRYSTAL CONTAINS THE INVERSION
XT> SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 2
XT> INDEXES: 1 2
XT> REQUIRED PRECISION FOR SYMMETRY: 1.00E-06
XT> ****************************************************************
XT> * ATOMIC COORDINATES *
XT> ****************************************************************
XT> 1 Pt 0.000000 0.000000 0.000000
XT> 2 Pt 0.000000 3.039620 4.298690
XT> 3 Pt 2.632388 1.519810 8.597380
XT> ****************************************************************
XT> ================================================================
XT> == FORCES INITIALIZATION ==
XT> ================================================================
XT> EWALD SUM IN REAL SPACE OVER 7* 7* 7 CELLS
XT> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 5.860E-06 1.820E-07 6.00 0.52
XT> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 6.288E-06 1.038E-07 6.00 0.47
XT> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 5.926E-06 7.900E-08 6.00 0.47
XT> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 6.048E-06 1.296E-07 6.00 0.48
XT> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 6.472E-06 4.891E-08 6.00 0.48
XT> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 5.498E-06 7.785E-08 6.00 0.47
XT> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 5.805E-06 4.509E-08 6.00 0.48
XT> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 5.378E-06 4.991E-08 6.00 0.47
XT> EIGENVALUES(EV) AND OCCUPATION:
XT> K POINT: 1 0.428571 -0.412393 0.000000 0.122449
XT> 1 -47.7236619 2.000 2 -45.7297072 2.000
XT> 3 -45.3967809 2.000 4 -43.8332891 2.000
XT> 5 -43.3088130 2.000 6 -42.6622938 2.000
XT> 7 -42.0598608 2.000 8 -41.1520002 2.000
XT> 9 -39.6304370 2.000 10 -39.4354053 2.000
XT> 11 -38.3754095 2.000 12 -35.4043591 2.000
XT> 13 -34.7257805 1.987 14 -34.3131940 1.118
XT> 15 -33.6611965 0.001 16 -31.6696207 0.000
XT> 17 -30.4279854 0.000 18 -28.0018276 0.000
XT> 19 -9.2152955 0.000 20 -2.5119537 0.000
XT> 21 1.8201087 0.000 22 10.1106571 0.000
XT> 23 14.4114524 0.000 24 18.2893938 0.000
XT> 25 20.7015329 0.000 26 26.2046935 0.000
XT> 27 28.6701220 0.000 28 33.9666535 0.000
XT> 29 38.5357594 0.000 30 49.4201610 0.000
XT> K POINT: 2 -0.571429 0.000000 0.000000 0.122449
XT> 1 -47.8290557 2.000 2 -44.9072984 2.000
XT> 3 -44.7217768 2.000 4 -44.0298315 2.000
XT> 5 -43.4501672 2.000 6 -42.2584484 2.000
XT> 7 -42.2078453 2.000 8 -41.8396621 2.000
XT> 9 -41.6957077 2.000 10 -41.0569894 2.000
XT> 11 -36.8894462 2.000 12 -36.6739732 2.000
XT> 13 -35.1965415 2.000 14 -34.7668788 1.992
XT> 15 -34.1197111 0.237 16 -31.7544062 0.000
XT> 17 -30.8359700 0.000 18 -28.0314332 0.000
XT> 19 -5.1390412 0.000 20 2.0589262 0.000
XT> 21 5.2466981 0.000 22 9.8787485 0.000
XT> 23 17.6939415 0.000 24 18.5050071 0.000
XT> 25 28.6312190 0.000 26 31.8150030 0.000
XT> 27 35.2109468 0.000 28 37.8949842 0.000
XT> 29 46.9002807 0.000 30 51.6132175 0.000
XT> K POINT: 3 0.428571 0.247436 0.000000 0.122449
XT> 1 -48.9567123 2.000 2 -46.3301535 2.000
XT> 3 -45.8387140 2.000 4 -44.0697483 2.000
XT> 5 -43.7082560 2.000 6 -42.6916650 2.000
XT> 7 -42.1802784 2.000 8 -41.5473422 2.000
XT> 9 -39.7948311 2.000 10 -39.6860670 2.000
XT> 11 -39.3354724 2.000 12 -38.5809616 2.000
XT> 13 -38.3181680 2.000 14 -34.3445423 1.292
XT> 15 -34.2769021 0.908 16 -32.7534428 0.000
XT> 17 -31.5640074 0.000 18 -31.2576288 0.000
XT> 19 -6.3956799 0.000 20 -0.2436550 0.000
XT> 21 8.2960973 0.000 22 10.9884599 0.000
XT> 23 17.6752499 0.000 24 21.8498273 0.000
XT> 25 23.9887582 0.000 26 29.3006655 0.000
XT> 27 34.4843352 0.000 28 39.1807481 0.000
XT> 29 43.1674511 0.000 30 48.4050383 0.000
XT> K POINT: 4 0.428571 0.082479 0.000000 0.244898
XT> 1 -49.6066922 2.000 2 -45.7524851 2.000
XT> 3 -45.3306957 2.000 4 -44.3461863 2.000
XT> 5 -44.1849906 2.000 6 -42.8315581 2.000
XT> 7 -42.4950574 2.000 8 -42.0892239 2.000
XT> 9 -41.7211768 2.000 10 -41.4798065 2.000
XT> 11 -39.1642743 2.000 12 -38.7272567 2.000
XT> 13 -38.2549276 2.000 14 -36.3736517 2.000
XT> 15 -34.4397301 1.692 16 -33.2435810 0.000
XT> 17 -32.3284713 0.000 18 -31.1845267 0.000
XT> 19 -7.5244440 0.000 20 0.1188943 0.000
XT> 21 5.2480963 0.000 22 13.1192303 0.000
XT> 23 16.8889490 0.000 24 20.4171528 0.000
XT> 25 24.1596134 0.000 26 27.6891701 0.000
XT> 27 31.1192250 0.000 28 35.9381472 0.000
XT> 29 43.1874054 0.000 30 46.1820122 0.000
XT> K POINT: 5 0.285714 0.164957 0.000000 0.122449
XT> 1 -50.8233943 2.000 2 -46.4404660 2.000
XT> 3 -45.8314873 2.000 4 -44.4934779 2.000
XT> 5 -44.3845861 2.000 6 -43.0802619 2.000
XT> 7 -42.7808448 2.000 8 -42.0732624 2.000
XT> 9 -41.8086901 2.000 10 -41.6460398 2.000
XT> 11 -41.5876861 2.000 12 -41.2559177 2.000
XT> 13 -39.2579993 2.000 14 -36.5007222 2.000
XT> 15 -34.5498797 1.904 16 -34.3316315 1.222
XT> 17 -33.7636736 0.004 18 -31.9504735 0.000
XT> 19 -8.4285045 0.000 20 3.8812468 0.000
XT> 21 5.2835727 0.000 22 11.2136956 0.000
XT> 23 15.3739248 0.000 24 20.4028637 0.000
XT> 25 22.6241706 0.000 26 27.0650392 0.000
XT> 27 31.0293504 0.000 28 38.3545602 0.000
XT> 29 41.1514742 0.000 30 44.1114988 0.000
XT> K POINT: 6 0.285714 0.000000 0.000000 0.122449
XT> 1 -51.2784711 2.000 2 -46.4015666 2.000
XT> 3 -45.8343701 2.000 4 -44.9233409 2.000
XT> 5 -44.8063557 2.000 6 -43.3209298 2.000
XT> 7 -43.1964643 2.000 8 -42.1921508 2.000
XT> 9 -42.0844806 2.000 10 -41.8809498 2.000
XT> 11 -41.5519556 2.000 12 -41.4490203 2.000
XT> 13 -39.2902740 2.000 14 -37.1256130 2.000
XT> 15 -34.8385567 1.996 16 -34.4890967 1.814
XT> 17 -33.9646956 0.043 18 -31.9600506 0.000
XT> 19 -9.1664547 0.000 20 -0.2247812 0.000
XT> 21 5.9537958 0.000 22 11.1787561 0.000
XT> 23 13.8057103 0.000 24 21.3483745 0.000
XT> 25 25.2837222 0.000 26 29.6842250 0.000
XT> 27 33.4938789 0.000 28 39.2372622 0.000
XT> 29 43.6473719 0.000 30 54.6955566 0.000
XT> K POINT: 7 0.142857 0.082479 0.000000 0.122449
XT> 1 -52.3175043 2.000 2 -47.5474505 2.000
XT> 3 -46.7909266 2.000 4 -44.7236500 2.000
XT> 5 -44.6784124 2.000 6 -44.1766323 2.000
XT> 7 -44.0417733 2.000 8 -42.4143771 2.000
XT> 9 -42.2077147 2.000 10 -42.1624670 2.000
XT> 11 -41.9172694 2.000 12 -41.8506839 2.000
XT> 13 -40.3100430 2.000 14 -37.0838848 2.000
XT> 15 -36.2788303 2.000 16 -34.6129045 1.952
XT> 17 -34.3835358 1.483 18 -32.3729606 0.000
XT> 19 -10.1265596 0.000 20 1.8328790 0.000
XT> 21 7.5041030 0.000 22 13.4664483 0.000
XT> 23 17.6934953 0.000 24 22.9085208 0.000
XT> 25 24.2438652 0.000 26 27.8671254 0.000
XT> 27 36.9690144 0.000 28 39.0145509 0.000
XT> 29 41.9606520 0.000 30 52.8837873 0.000
XT> K POINT: 8 0.000000 0.000000 0.000000 0.020408
XT> 1 -52.7959641 2.000 2 -48.2122310 2.000
XT> 3 -47.4201073 2.000 4 -44.7827387 2.000
XT> 5 -44.7763302 2.000 6 -44.6557625 2.000
XT> 7 -44.6462189 2.000 8 -42.3919662 2.000
XT> 9 -42.3247510 2.000 10 -42.3071155 2.000
XT> 11 -41.8753784 2.000 12 -41.8570693 2.000
XT> 13 -41.1071853 2.000 14 -37.1508441 2.000
XT> 15 -37.1487204 2.000 16 -34.7239435 1.987
XT> 17 -34.7095170 1.984 18 -32.1225736 0.000
XT> 19 -10.2783928 0.000 20 6.5639397 0.000
XT> 21 11.7925333 0.000 22 13.3009490 0.000
XT> 23 15.9023851 0.000 24 19.6770454 0.000
XT> 25 21.9184351 0.000 26 25.9841107 0.000
XT> 27 30.5810343 0.000 28 36.9307001 0.000
XT> 29 43.1588270 0.000 30 51.6700361 0.000
XT> CHEMICAL POTENTIAL = -34.2927779929 EV
XT> TOTAL INTEGRATED ELECTRONIC DENSITY
XT> IN G-SPACE = 30.000000
XT> IN R-SPACE = 30.000000
XT> (F+E2+X-V) TOTAL ENERGY = -81.76637547 A.U.
XT> (F) ELECTRONIC FREE ENERGY = -46.15266586 A.U.
XT> (E2=I-H-S+R) ELECTROSTATIC ENERGY = -40.01811064 A.U.
XT> (S) ESELF = 99.73556614 A.U.
XT> (R) ESR = 0.00326960 A.U.
XT> (X) EXCHANGE-CORRELATION ENERGY = -14.21719068 A.U.
XT> (V) EXCHANGE-CORRELATION POTEN. = -18.62159171 A.U.
XT> ==------------------------------------------------------------==
XT> == NFI= 1 ETOT= -81.766375 TCPU= 6.18 ==
XT> == DRHOMAX= 5.336E-02 DETOT= 0.000E+00 THL= 0.000E+00 ==
XT> ==------------------------------------------------------------==
XT> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.917E-06 1.084E-08 6.00 0.48
XT> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.807E-06 9.177E-09 6.00 0.47
XT> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.518E-06 6.852E-09 6.00 0.48
XT> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.692E-06 5.059E-09 6.00 0.47
XT> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.570E-06 3.739E-09 6.00 0.48
XT> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.891E-06 3.420E-09 6.00 0.47
XT> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.764E-06 2.223E-09 6.00 0.47
XT> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 2.008E-06 2.259E-09 6.00 0.47
XT> ==------------------------------------------------------------==
XT> == NFI= 2 ETOT= -81.509186 TCPU= 5.99 ==
XT> == DRHOMAX= 4.515E-02 DETOT= 2.572E-01 THL= 0.000E+00 ==
XT> ==------------------------------------------------------------==
XT> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.773E-06 2.140E-09 6.00 0.47
XT> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.441E-06 1.792E-09 6.00 0.47
XT> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.048E-06 1.285E-09 6.00 0.47
XT> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 8.840E-07 6.344E-10 6.00 0.48
XT> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.065E-06 4.271E-10 6.00 0.48
XT> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 7.905E-07 2.666E-10 6.00 0.47
XT> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 7.325E-07 2.628E-10 6.00 0.46
XT> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 5.967E-07 3.515E-10 6.00 0.47
XT> ==------------------------------------------------------------==
XT> == NFI= 3 ETOT= -79.924137 TCPU= 5.96 ==
XT> == DRHOMAX= 3.945E-02 DETOT= 1.585E+00 THL= 0.000E+00 ==
XT> ==------------------------------------------------------------==
XT> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 5.480E-07 3.910E-09 6.00 0.48
XT> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 8.997E-07 3.271E-09 6.00 0.47
XT> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 6.867E-07 1.949E-09 6.00 0.47
XT> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 7.517E-07 3.077E-09 6.00 0.47
XT> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 8.281E-07 1.416E-09 6.00 0.47
XT> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 6.078E-07 5.874E-10 6.00 0.47
XT> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 5.131E-07 5.401E-10 6.00 0.47
XT> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 6.916E-07 4.687E-10 6.00 0.47
XT> ==------------------------------------------------------------==
XT> == NFI= 4 ETOT= -79.291483 TCPU= 5.97 ==
XT> == DRHOMAX= 3.122E-02 DETOT= 6.327E-01 THL= 0.000E+00 ==
XT> ==------------------------------------------------------------==
XT> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.706E-07 1.013E-09 6.00 0.47
XT> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.873E-07 8.911E-10 6.00 0.48
XT> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 2.610E-07 8.144E-10 6.00 0.46
XT> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.043E-07 4.495E-10 6.00 0.47
XT> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.838E-07 2.564E-10 6.00 0.47
XT> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.575E-07 2.726E-10 6.00 0.47
XT> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.468E-07 1.611E-10 6.00 0.47
XT> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.891E-07 1.169E-10 6.00 0.47
XT> ==------------------------------------------------------------==
XT> == NFI= 5 ETOT= -79.375083 TCPU= 5.97 ==
XT> == DRHOMAX= 2.720E-02 DETOT= -8.360E-02 THL= 0.000E+00 ==
XT> ==------------------------------------------------------------==
XT> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 3.784E-07 2.116E-10 6.00 0.47
XT> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 2.970E-07 1.661E-10 6.00 0.48
XT> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 4.573E-07 1.443E-10 6.00 0.48
XT> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 2.604E-07 1.199E-10 6.00 0.47
XT> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 2.769E-07 5.552E-11 6.00 0.47
XT> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 2.323E-07 3.494E-11 6.00 0.48
XT> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 3.555E-07 2.406E-11 6.00 0.48
XT> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 5.506E-07 1.793E-11 6.00 0.48
XT> ==------------------------------------------------------------==
XT> == NFI= 6 ETOT= -78.967626 TCPU= 6.01 ==
XT> == DRHOMAX= 2.459E-02 DETOT= 4.075E-01 THL= 0.000E+00 ==
XT> ==------------------------------------------------------------==
XT> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.043E-07 8.896E-11 6.00 0.47
XT> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.209E-07 6.507E-11 6.00 0.47
XT> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.089E-07 5.298E-11 6.00 0.47
XT> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 8.096E-08 4.724E-11 6.00 0.47
XT> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.073E-07 2.555E-11 6.00 0.47
XT> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.125E-07 1.137E-11 6.00 0.47
XT> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.430E-07 7.466E-12 6.00 0.48
XT> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.831E-07 7.779E-12 6.00 0.47
XT> ==------------------------------------------------------------==
XT> == NFI= 7 ETOT= -78.898750 TCPU= 5.98 ==
XT> == DRHOMAX= 2.191E-02 DETOT= 6.888E-02 THL= 0.000E+00 ==
XT> ==------------------------------------------------------------==
XT> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 2.364E-07 1.486E-11 6.00 0.47
XT> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 2.112E-07 1.677E-11 6.00 0.48
XT> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.666E-07 1.016E-11 6.00 0.48
XT> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.103E-07 7.589E-12 6.00 0.47
XT> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.482E-07 3.409E-12 6.00 0.46
XT> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 3.324E-07 1.815E-12 6.00 0.47
XT> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 2.145E-07 7.306E-13 6.00 0.47
XT> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 5.041E-07 4.061E-13 6.00 0.47
XT> ==------------------------------------------------------------==
XT> == NFI= 8 ETOT= -78.898320 TCPU= 5.99 ==
XT> == DRHOMAX= 1.769E-02 DETOT= 4.302E-04 THL= 0.000E+00 ==
XT> ==------------------------------------------------------------==
XT> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 8.308E-08 2.312E-12 6.00 0.47
XT> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 4.706E-08 1.516E-12 6.00 0.47
XT> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 6.887E-08 1.419E-12 6.00 0.47
XT> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 3.754E-08 1.244E-12 6.00 0.47
XT> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 5.902E-08 6.021E-13 6.00 0.47
XT> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.226E-07 5.241E-13 6.00 0.46
XT> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.724E-07 5.493E-13 6.00 0.47
XT> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.012E-06 3.757E-13 6.00 0.47
XT> ==------------------------------------------------------------==
XT> == NFI= 9 ETOT= -78.891282 TCPU= 5.97 ==
XT> == DRHOMAX= 1.539E-02 DETOT= 7.039E-03 THL= 0.000E+00 ==
XT> ==------------------------------------------------------------==
XT> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.068E-07 1.837E-12 6.00 0.48
XT> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 7.829E-08 2.150E-12 6.00 0.47
XT> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 9.362E-08 2.124E-12 6.00 0.47
XT> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 4.116E-08 1.773E-12 6.00 0.47
XT> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 9.767E-08 1.457E-12 6.00 0.47
XT> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.873E-07 1.185E-12 6.00 0.48
XT> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 2.060E-07 8.669E-13 6.00 0.47
XT> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.520E-07 7.534E-13 6.00 0.47
XT> ==------------------------------------------------------------==
XT> == NFI= 10 ETOT= -78.884815 TCPU= 5.98 ==
XT> == DRHOMAX= 1.606E-02 DETOT= 6.466E-03 THL= 0.000E+00 ==
XT> ==------------------------------------------------------------==
XT> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 4.032E-08 4.404E-13 6.00 0.47
XT> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 2.307E-08 4.812E-13 6.00 0.47
XT> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 4.699E-08 4.463E-13 6.00 0.47
XT> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 3.773E-08 5.266E-13 6.00 0.47
XT> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 4.198E-08 5.578E-13 6.00 0.47
XT> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.066E-07 3.567E-13 6.00 0.47
XT> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.539E-07 2.604E-13 6.00 0.48
XT> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.210E-06 2.362E-13 6.00 0.46
XT> ==------------------------------------------------------------==
XT> == NFI= 11 ETOT= -78.882268 TCPU= 5.98 ==
XT> == DRHOMAX= 1.248E-02 DETOT= 2.547E-03 THL= 0.000E+00 ==
XT> ==------------------------------------------------------------==
XT> <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 8.779E-08 1.366E-12 6.00 0.48
XT> <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 3.291E-08 1.304E-12 6.00 0.47
XT> <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 8.160E-08 7.464E-13 6.00 0.47
XT> <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 3.097E-08 1.173E-12 6.00 0.47
XT> <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.409E-07 1.128E-12 6.00 0.47
XT> <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 3.529E-07 8.630E-13 6.00 0.47
XT> <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 5.066E-07 6.367E-13 6.00 0.48
XT> <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10
>>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
XT> 1 0 1.836E-07 5.112E-13 6.00 0.46
XT> ==------------------------------------------------------------==
XT> == NFI= 12 ETOT= -78.880568 TCPU= 5.98 ==
XT> == DRHOMAX= 1.001E-02 DETOT= 1.700E-03 THL= 0.000E+00 ==
XT> ==------------------------------------------------------------==
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