[CPMD-list] CPMD running errors
Xudong Tang
knba713 at hotmail.com
Mon Oct 4 15:39:20 CEST 2004
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
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PROGRAM CPMD STARTED AT: Sun Oct 3 21:04:28 2004
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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 6303203) killed by signal 6
prun: generating backtrace for ./cpmd.x
/local/core/rms/992529/core.cpmd.x.iam295.3
prun: generating backtrace for ./cpmd.x
/local/core/rms/992529/core.cpmd.x.iam297.3
Welcome to the Ladebug Debugger Version 68 (built Sep 16 2002 for Tru64
UNIX)
------------------
object file name: ./cpmd.x
core file name: /local/core/rms/992529/core.cpmd.x.iam296.3
Welcome to the Ladebug Debugger Version 68 (built Sep 16 2002 for Tru64
UNIX)
------------------
object file name: ./cpmd.x
core file name: /local/core/rms/992529/core.cpmd.x.iam293.3
Reading symbolic information ...done
Core file produced from executable 'cpmd.x'
prun: generating backtrace for ./cpmd.x
/local/core/rms/992529/core.cpmd.x.iam299.3
Welcome to the Ladebug Debugger Version 68 (built Sep 16 2002 for Tru64
UNIX)
------------------
object file name: ./cpmd.x
core file name: /local/core/rms/992529/core.cpmd.x.iam295.3
Reading symbolic information ...done
Core file produced from executable 'cpmd.x'
Reading symbolic information ...done
Core file produced from executable 'cpmd.x'
Thread 7 terminated at PC 0x3ff800da338 by signal ABRT
Stack trace for thread 7
>0 0x3ff800da338 in _sigprocmask(...) in /usr/shlib/libc.so
#1 0x3ff800dca20 in __sigprocmask(...) in /usr/shlib/libc.so
#2 0x3ff801d2280 in abort(...) in /usr/shlib/libc.so
#3 0x3ff81a2ab00 in for__signal_handler(...) in /usr/shlib/libfor.so
#4 0x3ff800d9c30 in __sigtramp(...) in /usr/shlib/libc.so
#5 0x3ff800ed6d8 in __kill(...) in /usr/shlib/libc.so
#6 0x3ff80220090 in UnknownProcedure18FromFile10(...) in /usr/shlib/libc.so
#7 0x3ff80140234 in __tis_raise(...) in /usr/shlib/libc.so
#8 0x3ff801d21f8 in abort(...) in /usr/shlib/libc.so
#9 0x30000020890 in MPID_Abort(comm_ptr=Info: symbol comm_ptr is defined
but not allocated (optimized away)
<no value>, code=Info: symbol code is defined but not allocated (optimized
away)
<no value>, user=0x11fffb800="0\236\242\201\377\003", str=Info: no
allocation applies for symbol str at the current PC
<no value>) "adi2init.c":583
#10 0x3000001c988 in PMPI_Abort(comm=Info: no allocation applies for symbol
comm at the current PC
<no value>, errorcode=999) "abort.c":54
#11 0x3000001c9c8 in pmpi_abort_(...) in /usr/shlib/libmpi.so
#12 0x120067770 in stopgm() "./stopgm.f":20
#13 0x120067870 in test_scr() "./stopgm.f":38
#14 0x1203a9b80 in forces_diag() "./forces_diag.f":40
#15 0x120201214 in rgmopt() "./rgmopt.f":573
#16 0x1201fdb64 in gmopts() "./gmopts.f":164
#17 0x12004a150 in cpmd() "./cpmd.f":126
#18 0x120049c20 in cpmd_stuttgart() "./cpmd.f":3
#19 0x1204a07fc in main() "for_main.c":203
#20 0x120049a48 in __start(...) in ./cpmd.x
Stack trace for thread 6
#0 0x3ff8013bb28 in __syscall(...) in /usr/shlib/libc.so
#1 0x3000101aee0 in elan3_syscall_lwp(ctx=0x4d) "syscall_dunix.c":202
#2 0x30001008468 in elan3_lwp(arg=0x140564800) "elanlib.c":100
prun: dumping elan exception state for ./cpmd.x
/local/core/rms/992529/core.cpmd.x.iam295.3
edb: found elan3_exceptions struct at 3004102c7f0
edb: exceptions from './cpmd.x' corefile
'/local/core/rms/992529/core.cpmd.x.iam295.3'
prun:
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