[CPMD-list] Convergence Problem of FORCES INITIALIZATION
Xudong Tang
knba713 at hotmail.com
Tue Dec 14 19:29:48 CET 2004
Dear CPMD users,
I'm trying to us LSD to find out the adsorbed position of Oxygen on Platinum
surface. But I always encounter convergence problem when doing the forces
initialization. Sometime it gets convergence, sometimes it doesn't (BTW,
it's very time consuming). However, if I try to simulate the adsorption of
Hydrogen on Pt surface, without LSD, the forces initialization gets
convergence really quick. Does anybody here have an idea about how to solve
this problem?
My input and output files are listed below.
Xudong
------------------------------------------------------------------------------------------------------------------------------------------
&CPMD
OPTIMIZE GEOMETRY
LSD
UNIT HESSIAN
BFGS
FREE ENERGY FUNCTIONAL
LANCZOS DIAGONALISATION
LANCZOS PARAMETERS
1 6 15 1.D-18
TROTTER FACTOR
0.001
BOGOLIUBOV CORRECTION OFF
GRAM-SCHMIDT ORTHOGONALISATION
CONVERGENCE
1.D-3 1.D-3
MAXSTEP
5000
BROYDEN MIXING
0.15 200 0.01 0 10
ALEXANDER MIXING
1.1
ELECTRON TEMPERATURE
1000.
COMPRESS WRITE32
STRUCTURE BONDS
ANDERSON MIXING
0.03
&END
&SYSTEM
MULTIPLICITY
3
POINT GROUP
AUTO
SYMMETRY
4
CELL
8.358 1.0 1.90517 0.0 0.0 -0.5 (a=3.94/sqrt(2)*3,
c/a=7*sqrt(2/3))
CUTOFF
33.000
ANGSTROMS
STATES
350
SCALE
TESR
3
KPOINTS MONKHORST-PACK fULL
3 3 3
&END
&ATOMS
*Pt-q10 KLEINMAN-BYLANDER
LMAX=F LOC=S
27
0 0 0
1/3 0 0
2/3 0 0
0 1/3 0
1/3 1/3 0
2/3 1/3 0
0 2/3 0
1/3 2/3 0
2/3 2/3 0
1/9 2/9 139/1000
4/9 2/9 139/1000
7/9 2/9 139/1000
1/9 5/9 139/1000
4/9 5/9 139/1000
7/9 5/9 139/1000
1/9 8/9 139/1000
4/9 8/9 139/1000
7/9 8/9 139/1000
2/9 1/9 274/1000
5/9 1/9 274/1000
8/9 1/9 274/1000
2/9 4/9 274/1000
5/9 4/9 274/1000
8/9 4/9 274/1000
2/9 7/9 274/1000
5/9 7/9 274/1000
8/9 7/9 274/1000
*O-q6 KLEINMAN-BYLANDER
LMAX=P
1
5/9 4/9 39/100 ! O-placed over TOP site
CONSTRAINTS
FIX ATOMS
9
1 2 3 4 5 6 7 8 9
END CONSTRAINTS
&END
&DFT
NEWCODE
FUNCTIONAL LDA
&END
------------------------------------------------------------------------------------------------------------------------------------------
PROGRAM CPMD STARTED AT: Mon Dec 13 22:14:08 2004
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.9.1
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** Oct 21 2004 -- 09:05:38 ***
THE INPUT FILE IS: in.txt
THIS JOB RUNS ON: tcsini22
THE CURRENT DIRECTORY IS:
/usr/users/1/xtang/SIM/O_Pt/Pt111/TOP/9x3
THE TEMPORARY DIRECTORY IS:
/usr/users/1/xtang/SIM/O_Pt/Pt111/TOP/9x3
THE PROCESS ID IS: 12114229
OPTIMIZATION OF IONIC POSITIONS
FREE ENERGY FUNCTIONAL WITH TROTTER FACTORISATION
A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994)
LOCAL SPIN DENSITY APPROXIMATION
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: 1.0000E-03
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. FRIESNER ITERATIONS 1
MAX. KRYLOV SUBSPACE 6
MAX. KRYLOV BLOCK SIZE 15
MAX. BETA^2 1.0000E-18
ANDERSON MIXING PARAMETER: 3.0000E-02
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 10 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 331669 kBYTES ***
AUTOMATIC DETERMINATION OF THE POINT GROUP:
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 IS NON-SYMMORPHIC,
(SUM OF TRANSLATION VECTORS= 1.333333)
THE POINT GROUP OF THE CRYSTAL IS 3m(c3v) [INDEX= 9]
NUMBER OF PRIMITIVE CELL: 1
SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 11
INDEXES: 1 2 5 10 11 13 19 21 23 25
28
REQUIRED PRECISION FOR SYMMETRY: 1.00E-06
NUMBER OF IRREDUCIBLE REPRESENTATIONS: 3
DIMENSION OF IR: 1 1 2
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 Pt 0.000000 0.000000 0.000000 0
2 Pt 5.264777 0.000000 0.000000 0
3 Pt 10.529553 0.000000 0.000000 0
4 Pt -2.632388 4.559430 0.000000 0
5 Pt 2.632388 4.559430 0.000000 0
6 Pt 7.897165 4.559430 0.000000 0
7 Pt -5.264777 9.118861 0.000000 0
8 Pt 0.000000 9.118861 0.000000 0
9 Pt 5.264777 9.118861 0.000000 0
10 Pt 0.000000 3.039620 4.182633 3
11 Pt 5.264777 3.039620 4.182633 3
12 Pt 10.529553 3.039620 4.182633 3
13 Pt -2.632388 7.599050 4.182633 3
14 Pt 2.632388 7.599050 4.182633 3
15 Pt 7.897165 7.599050 4.182633 3
16 Pt -5.264777 12.158481 4.182633 3
17 Pt 0.000000 12.158481 4.182633 3
18 Pt 5.264777 12.158481 4.182633 3
19 Pt 2.632388 1.519810 8.244902 3
20 Pt 7.897165 1.519810 8.244902 3
21 Pt 13.161942 1.519810 8.244902 3
22 Pt 0.000000 6.079240 8.244902 3
23 Pt 5.264777 6.079240 8.244902 3
24 Pt 10.529553 6.079240 8.244902 3
25 Pt -2.632388 10.638671 8.244902 3
26 Pt 2.632388 10.638671 8.244902 3
27 Pt 7.897165 10.638671 8.244902 3
28 O 5.264777 6.079240 11.735444 3
****************************************************************
******************* SPECIAL K-POINTS GENERATION ****************
DIMENSIONS ARE:
NUMBER OF ATOMS 28
K POINTS MONKHORST-PACK MESH 3 3 3
MAXIMAL NUMBER OF K POINTS 27
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): 7
NKP KX KY KZ WEIGHT
1 0.333333 0.577350 0.174963 0.148148
2 0.333333 0.577350 0.000000 0.074074
3 0.333333 0.192450 0.174963 0.222222
4 0.333333 0.192450 0.000000 0.222222
5 0.333333 0.192450 -0.174963 0.222222
6 0.000000 0.000000 0.174963 0.074074
7 0.000000 0.000000 0.000000 0.037037
****************************************************************
NUMBER OF STATES: 350
NUMBER OF ELECTRONS: 276.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 1000.00000
SPIN MULTIPLICITY: TRIPLET
NUMBER OF ALPHA STATES: 174
NUMBER OF BETA STATES: 176
ALPHA OCCUPATION
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 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 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 0.0 0.0
0.0 0.0 0.0 0.0 0.0
BETA OCCUPATION
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 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 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
0.0 0.0 0.0 0.0 0.0 0.0 0.0
Goedecker/Hartwigsen s ? PP
Goedecker/Hartwigsen s ? PP
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Pt 195.0900 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
* O 15.9994 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 201 1301 1 22 78 5 1
1 201 1301 1 22 78 6 1
2 201 1301 1 22 78 5 1
3 201 1302 1 22 78 6 1
4 201 1304 1 22 78 5 1
5 199 1302 1 22 78 6 1
6 199 1301 1 22 78 5 1
7 199 1302 0 22 78 6 1
8 199 1282 1 21 77 5 1
9 200 1300 1 22 78 6 1
10 201 1302 1 22 78 5 1
11 202 1305 1 22 78 6 1
12 202 1302 1 22 78 5 1
13 202 1300 1 22 78 6 1
14 202 1303 1 22 78 5 1
15 202 1300 1 22 78 5 1
16 202 1302 1 22 78 6 1
17 201 1299 1 22 78 5 1
18 201 1299 1 22 78 6 1
19 202 1301 1 22 78 5 1
20 201 1302 1 22 78 6 1
21 201 1302 1 22 78 5 1
22 201 1304 1 22 78 6 1
23 201 1301 0 22 78 5 1
24 201 1302 1 22 78 6 1
25 201 1302 1 22 78 5 1
26 200 1301 1 22 78 6 1
27 199 1300 1 22 78 5 1
28 200 1302 1 22 78 6 1
29 200 1303 1 22 78 5 1
30 200 1302 1 22 78 6 1
31 199 1302 1 22 78 5 1
32 199 1303 1 22 78 5 1
33 199 1301 1 22 78 6 1
34 199 1301 1 22 78 5 1
35 200 1297 1 22 78 6 1
36 200 1301 1 22 78 5 1
37 200 1297 1 22 78 6 1
38 201 1298 1 22 78 5 1
39 201 1300 0 22 78 6 1
40 201 1296 1 22 78 5 1
41 201 1300 1 22 78 6 1
42 200 1294 1 22 78 5 1
43 200 1300 1 22 78 6 1
44 200 1296 1 22 78 5 1
45 199 1302 1 22 78 6 1
46 199 1299 1 22 78 5 1
47 199 1299 1 22 78 5 1
48 198 1301 1 22 78 6 1
49 198 1302 1 22 78 5 1
50 198 1302 1 22 78 6 1
51 200 1298 1 24 78 5 1
52 199 1297 1 24 78 6 1
53 201 1294 1 24 78 5 1
54 201 1295 1 24 78 6 1
55 201 1293 0 24 78 5 1
56 202 1296 1 24 78 6 1
57 201 1295 1 24 78 5 1
58 201 1297 1 24 78 6 1
59 201 1300 1 24 78 5 1
60 201 1297 1 24 76 6 1
61 204 1296 1 24 76 5 1
62 204 1298 1 24 76 6 1
63 204 1294 1 24 76 5 1
G=0 COMPONENT ON PROCESSOR : 8
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 332324 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 332324 kBYTES ***
*** RKPNT| THE NEW SIZE OF THE PROGRAM IS 332324 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: HEXAGONAL
POINT GROUP : [HEXAGONAL] 3m (c3v)
LATTICE CONSTANT(a.u.): 15.79433
CELL DIMENSION: 15.7943 1.0000 1.9052 0.0000 0.0000 -0.5000
VOLUME(OMEGA IN BOHR^3): 6500.81749
LATTICE VECTOR A1(BOHR): 15.7943 0.0000 0.0000
LATTICE VECTOR A2(BOHR): -7.8972 13.6783 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 30.0909
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0633 0.0366 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0731 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0332
REAL SPACE MESH: 60 60 120
WAVEFUNCTION CUTOFF(RYDBERG): 33.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 132.00000
NUMBER OF PLANE WAVES PER WAVEFUNCTION 25667
NUMBER OF PLANE WAVES AT GAMMA POINT 20773
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 83171
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 1301
TROTTER FACTOR : 1.00000E-03
KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 7
NKP KX KY KZ WEIGHT NGW
1 0.33333 0.57735 0.17496 0.14815 20736
2 0.33333 0.57735 0.00000 0.07407 20808
3 0.33333 0.19245 0.17496 0.22222 20830
4 0.33333 0.19245 0.00000 0.22222 20811
5 0.33333 0.19245 -0.17496 0.22222 20830
6 0.00000 0.00000 0.17496 0.07407 20857
7 0.00000 0.00000 0.00000 0.03704 20773
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 336822 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 336822 kBYTES ***
GENERATE ATOMIC BASIS SET
Pt SLATER ORBITALS
5D ALPHA= 3.8000 OCCUPATION= 9.00
6S ALPHA= 0.8452 OCCUPATION= 1.00
O SLATER ORBITALS
2S ALPHA= 2.2458 OCCUPATION= 2.00
2P ALPHA= 2.2266 OCCUPATION= 4.00
INITIALIZATION TIME: 2.60 SECONDS
*** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 378257 kBYTES ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 384466 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 384466 kBYTES ***
ATRHO| WARNING! THE NUMBER OF GENERATED ATOMIC STATE (332)
ATRHO| WARNING! IS LESS THAN THE NUMBER OF STATE (350)
ATRHO| WARNING! 18 STATES ARE EQUAL TO ZERO
ATRHO| USE SECTION BASIS TO SPECIFY ATOMIC BASIS
ATRHO| CHARGE(R-SPACE): 276.000000 (G-SPACE): 276.000000
ATOMWF| WARNING! RANDOMIZATION OF 18 STATES
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Pt 0.000000 0.000000 0.000000
2 Pt 5.264777 0.000000 0.000000
3 Pt 10.529553 0.000000 0.000000
4 Pt -2.632388 4.559430 0.000000
5 Pt 2.632388 4.559430 0.000000
6 Pt 7.897165 4.559430 0.000000
7 Pt -5.264777 9.118861 0.000000
8 Pt 0.000000 9.118861 0.000000
9 Pt 5.264777 9.118861 0.000000
10 Pt 0.000000 3.039620 4.182633
11 Pt 5.264777 3.039620 4.182633
12 Pt 10.529553 3.039620 4.182633
13 Pt -2.632388 7.599050 4.182633
14 Pt 2.632388 7.599050 4.182633
15 Pt 7.897165 7.599050 4.182633
16 Pt -5.264777 12.158481 4.182633
17 Pt 0.000000 12.158481 4.182633
18 Pt 5.264777 12.158481 4.182633
19 Pt 2.632388 1.519810 8.244902
20 Pt 7.897165 1.519810 8.244902
21 Pt 13.161942 1.519810 8.244902
22 Pt 0.000000 6.079240 8.244902
23 Pt 5.264777 6.079240 8.244902
24 Pt 10.529553 6.079240 8.244902
25 Pt -2.632388 10.638671 8.244902
26 Pt 2.632388 10.638671 8.244902
27 Pt 7.897165 10.638671 8.244902
28 O 5.264777 6.079240 11.735444
****************************************************************
*** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 416948 kBYTES ***
DEGREES OF FREEDOM FOR SYSTEM: 57
FIXED COORDINATES
NR TYPE X Y Z
1 Pt FIX FIX FIX
2 Pt FIX FIX FIX
3 Pt FIX FIX FIX
4 Pt FIX FIX FIX
5 Pt FIX FIX FIX
6 Pt FIX FIX FIX
7 Pt FIX FIX FIX
8 Pt FIX FIX FIX
9 Pt FIX FIX FIX
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 IS NON-SYMMORPHIC,
(SUM OF TRANSLATION VECTORS= 1.333333)
THE POINT GROUP OF THE CRYSTAL IS 3m(c3v) [INDEX= 9]
NUMBER OF PRIMITIVE CELL: 1
SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 11
INDEXES: 1 2 5 10 11 13 19 21 23 25
28
REQUIRED PRECISION FOR SYMMETRY: 1.00E-06
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Pt 0.000000 0.000000 0.000000
2 Pt 5.264777 0.000000 0.000000
3 Pt 10.529553 0.000000 0.000000
4 Pt -2.632388 4.559430 0.000000
5 Pt 2.632388 4.559430 0.000000
6 Pt 7.897165 4.559430 0.000000
7 Pt -5.264777 9.118861 0.000000
8 Pt 0.000000 9.118861 0.000000
9 Pt 5.264777 9.118861 0.000000
10 Pt 0.000000 3.039620 4.182633
11 Pt 5.264777 3.039620 4.182633
12 Pt 10.529553 3.039620 4.182633
13 Pt -2.632388 7.599050 4.182633
14 Pt 2.632388 7.599050 4.182633
15 Pt 7.897165 7.599050 4.182633
16 Pt -5.264777 12.158481 4.182633
17 Pt 0.000000 12.158481 4.182633
18 Pt 5.264777 12.158481 4.182633
19 Pt 2.632388 1.519810 8.244902
20 Pt 7.897165 1.519810 8.244902
21 Pt 13.161942 1.519810 8.244902
22 Pt 0.000000 6.079240 8.244902
23 Pt 5.264777 6.079240 8.244902
24 Pt 10.529553 6.079240 8.244902
25 Pt -2.632388 10.638671 8.244902
26 Pt 2.632388 10.638671 8.244902
27 Pt 7.897165 10.638671 8.244902
28 O 5.264777 6.079240 11.735444
****************************************************************
================================================================
== FORCES INITIALIZATION ==
================================================================
EWALD| SUM IN REAL SPACE OVER 7* 7* 7 CELLS
<<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.254E-06 2.659E-09 6.00 12.99
<<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.256E-06 2.631E-09 6.00 13.11
<<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.78
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.301E-06 2.578E-09 6.00 12.92
<<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.301E-06 2.572E-09 6.00 13.12
<<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.928E-06 1.922E-09 6.00 13.13
<<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.134E-06 1.927E-09 6.00 13.25
<<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.007E-06 1.820E-09 6.00 12.95
<<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.047E-06 1.842E-09 6.00 13.08
<<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.78
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.988E-06 1.917E-09 6.00 13.06
<<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.966E-06 1.923E-09 6.00 13.18
<<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.934E-06 1.524E-09 6.00 12.90
<<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.959E-06 1.534E-09 6.00 13.07
<<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.990E-06 1.430E-09 6.00 13.02
<<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.998E-06 1.421E-09 6.00 13.25
EIGENVALUES(EV) AND OCCUPATION:
K POINT: 1 0.333333 0.577350 0.174963 0.148148
ALPHA STATES:
1 -72.5243871 1.000 2 -54.9450017 1.000
3 -54.6189812 1.000 4 -54.6116323 1.000
5 -13.2643427 1.000 6 -13.1979893 1.000
7 -12.5845548 1.000 8 -10.8157204 1.000
9 -10.7722349 1.000 10 -10.0738587 1.000
11 -9.9736857 1.000 12 -9.8936438 1.000
13 -9.2812594 1.000 14 -8.4127286 1.000
15 -8.0752929 1.000 16 -8.0630018 1.000
17 -7.8238248 1.000 18 -7.7552624 1.000
19 -7.7256793 1.000 20 -7.5388175 1.000
21 -7.3943479 1.000 22 -7.2250630 1.000
23 -7.1619275 1.000 24 -7.1041433 1.000
25 -7.0504446 1.000 26 -7.0204273 1.000
27 -6.5404650 1.000 28 -6.4668137 1.000
29 -5.9128769 1.000 30 -5.5448997 1.000
31 -5.5323976 1.000 32 -5.4364391 1.000
33 -5.3418945 1.000 34 -5.2894190 1.000
35 -5.2136503 1.000 36 -5.0920356 1.000
37 -5.0556821 1.000 38 -4.7183443 1.000
39 -4.6653624 1.000 40 -4.5561270 1.000
41 -4.4769048 1.000 42 -4.3623713 1.000
43 -4.3151305 1.000 44 -4.2801608 1.000
45 -4.2162433 1.000 46 -4.1470387 1.000
47 -4.0885048 1.000 48 -4.0178977 1.000
49 -3.9024047 1.000 50 -3.8307742 1.000
51 -3.5924806 1.000 52 -3.4397204 1.000
53 -3.3193507 1.000 54 -3.2799299 1.000
55 -3.2371421 1.000 56 -2.7612297 1.000
57 -2.7405403 1.000 58 -1.5216721 1.000
59 -1.3288003 1.000 60 -1.1562892 1.000
61 -0.8811906 1.000 62 -0.3963622 1.000
63 0.3286717 1.000 64 0.4626754 1.000
65 0.7618671 1.000 66 0.8249578 1.000
67 0.8593435 1.000 68 2.6851642 1.000
69 2.9038250 1.000 70 3.5530691 1.000
71 4.6216729 1.000 72 5.2180762 1.000
73 5.6020995 1.000 74 6.1516927 1.000
75 6.6102097 1.000 76 6.8307309 1.000
77 7.7634923 1.000 78 8.5696828 1.000
79 8.7705686 1.000 80 9.2091464 1.000
81 10.1030087 1.000 82 10.4524346 1.000
83 10.6639282 1.000 84 11.1614006 1.000
85 11.4477961 1.000 86 11.5672719 1.000
87 11.7130194 1.000 88 11.8194499 1.000
89 11.9581369 1.000 90 12.1129673 1.000
91 12.2112383 1.000 92 12.3161352 1.000
93 12.4037554 1.000 94 12.4959688 1.000
95 13.0161610 1.000 96 13.3567985 1.000
97 13.4217891 1.000 98 13.6366446 1.000
99 13.7155511 1.000 100 13.8222064 1.000
101 14.1630564 1.000 102 14.5988857 1.000
103 14.6942338 1.000 104 14.8514398 1.000
105 14.9760118 1.000 106 15.1209708 1.000
107 15.1448433 1.000 108 15.2857351 1.000
109 15.4222064 1.000 110 15.7020345 1.000
111 16.0554803 1.000 112 16.9267152 1.000
113 17.0087037 1.000 114 17.0942741 1.000
115 17.3948887 1.000 116 17.7479190 1.000
117 18.3372549 1.000 118 18.7513958 1.000
119 19.3199181 1.000 120 19.5115061 1.000
121 19.8628494 1.000 122 20.1085959 1.000
123 20.5730223 1.000 124 20.7957860 1.000
125 20.9008582 1.000 126 21.0823476 1.000
127 21.2744803 1.000 128 21.6967297 1.000
129 21.9296027 1.000 130 22.2177818 1.000
131 22.3165429 1.000 132 22.4394239 1.000
133 22.5499849 1.000 134 22.6476245 1.000
135 22.9052717 0.996 136 23.3897276 0.486
137 23.6403216 0.049 138 23.6607226 0.039
139 24.0605039 0.000 140 24.2093346 0.000
141 24.3235429 0.000 142 24.4846417 0.000
143 24.6166539 0.000 144 24.8024316 0.000
145 24.8870273 0.000 146 25.0558890 0.000
147 25.2073689 0.000 148 25.3252104 0.000
149 25.7113986 0.000 150 25.9191575 0.000
151 26.0121742 0.000 152 26.1892208 0.000
153 26.5292799 0.000 154 26.8621339 0.000
155 26.9082626 0.000 156 27.0577158 0.000
157 27.1745961 0.000 158 27.3245759 0.000
159 27.7271734 0.000 160 27.9319538 0.000
161 28.1604180 0.000 162 28.3905288 0.000
163 28.6600606 0.000 164 30.3673264 0.000
165 31.1683815 0.000 166 31.5847824 0.000
167 31.8186821 0.000 168 32.2826015 0.000
169 33.0767320 0.000 170 33.4375475 0.000
171 34.0726140 0.000 172 35.2973702 0.000
173 37.4558516 0.000 174 39.5323393 0.000
BETA STATES:
1 -72.5371470 1.000 2 -54.9597203 1.000
3 -54.6288527 1.000 4 -54.6215152 1.000
5 -13.3366697 1.000 6 -13.2481520 1.000
7 -12.6094985 1.000 8 -10.8726556 1.000
9 -10.8283815 1.000 10 -10.1163080 1.000
11 -10.0579204 1.000 12 -9.9148870 1.000
13 -9.3832303 1.000 14 -8.5082725 1.000
15 -8.1832170 1.000 16 -8.1672050 1.000
17 -7.9517735 1.000 18 -7.8512321 1.000
19 -7.8074605 1.000 20 -7.6566779 1.000
21 -7.5052959 1.000 22 -7.3245831 1.000
23 -7.2867777 1.000 24 -7.2260715 1.000
25 -7.1579696 1.000 26 -7.1003677 1.000
27 -6.6443007 1.000 28 -6.5698382 1.000
29 -5.9666027 1.000 30 -5.6670572 1.000
31 -5.6607233 1.000 32 -5.5571316 1.000
33 -5.4661346 1.000 34 -5.3994442 1.000
35 -5.3170860 1.000 36 -5.2352127 1.000
37 -5.1972060 1.000 38 -4.8280655 1.000
39 -4.7827323 1.000 40 -4.6742049 1.000
41 -4.5838088 1.000 42 -4.4835468 1.000
43 -4.4158341 1.000 44 -4.3786076 1.000
45 -4.3467018 1.000 46 -4.2769890 1.000
47 -4.2151792 1.000 48 -4.1448298 1.000
49 -4.0260308 1.000 50 -3.9542844 1.000
51 -3.7284921 1.000 52 -3.5756148 1.000
53 -3.4480983 1.000 54 -3.4260369 1.000
55 -3.3775260 1.000 56 -2.9239734 1.000
57 -2.8969003 1.000 58 -1.6803915 1.000
59 -1.5116679 1.000 60 -1.1972449 1.000
61 -0.9266546 1.000 62 -0.4254807 1.000
63 0.1968458 1.000 64 0.3291992 1.000
65 0.6736035 1.000 66 0.7231996 1.000
67 0.8179155 1.000 68 2.5091946 1.000
69 2.6366054 1.000 70 3.5287936 1.000
71 4.5863398 1.000 72 5.1334140 1.000
73 5.5354989 1.000 74 6.1269076 1.000
75 6.5561600 1.000 76 6.7910843 1.000
77 7.6557998 1.000 78 8.4969765 1.000
79 8.7225469 1.000 80 9.1272283 1.000
81 10.0336519 1.000 82 10.3996984 1.000
83 10.5988953 1.000 84 11.1007036 1.000
85 11.3959864 1.000 86 11.5119219 1.000
87 11.6654155 1.000 88 11.7508288 1.000
89 11.8969291 1.000 90 12.0812980 1.000
91 12.1570184 1.000 92 12.2596655 1.000
93 12.3497661 1.000 94 12.4449109 1.000
95 12.9594149 1.000 96 13.3088555 1.000
97 13.3690571 1.000 98 13.5719713 1.000
99 13.6501023 1.000 100 13.7518200 1.000
101 14.1108901 1.000 102 14.5420606 1.000
103 14.6288565 1.000 104 14.8087178 1.000
105 14.9180685 1.000 106 15.0581306 1.000
107 15.0773627 1.000 108 15.2235074 1.000
109 15.3658417 1.000 110 15.6372284 1.000
111 15.9943926 1.000 112 16.8627701 1.000
113 16.9447534 1.000 114 17.0325214 1.000
115 17.3303197 1.000 116 17.6970174 1.000
117 18.2779391 1.000 118 18.6954541 1.000
119 19.2295105 1.000 120 19.3659073 1.000
121 19.4350639 1.000 122 19.8545765 1.000
123 20.4640940 1.000 124 20.7771524 1.000
125 20.8159532 1.000 126 21.0774603 1.000
127 21.2775988 1.000 128 21.5399490 1.000
129 21.8466050 1.000 130 22.0674018 1.000
131 22.1776101 1.000 132 22.3417932 1.000
133 22.5572369 1.000 134 22.6104627 1.000
135 22.9497741 0.994 136 23.3675394 0.550
137 23.4571335 0.302 138 23.7858995 0.009
139 23.8918851 0.003 140 24.1878421 0.000
141 24.2289430 0.000 142 24.4843023 0.000
143 24.6478676 0.000 144 24.7290705 0.000
145 24.8240443 0.000 146 24.9337157 0.000
147 25.0741205 0.000 148 25.3356790 0.000
149 25.5618489 0.000 150 25.7759315 0.000
151 25.8587853 0.000 152 26.0769080 0.000
153 26.4687426 0.000 154 26.5862817 0.000
155 26.7396597 0.000 156 26.8783426 0.000
157 27.0390888 0.000 158 27.2974454 0.000
159 27.3467901 0.000 160 27.8778691 0.000
161 28.0703666 0.000 162 28.2338386 0.000
163 28.5682733 0.000 164 29.1910691 0.000
165 30.3418686 0.000 166 30.8057718 0.000
167 31.2321946 0.000 168 31.5043003 0.000
169 32.5868722 0.000 170 32.6726926 0.000
171 33.3628916 0.000 172 33.9251183 0.000
173 35.0774822 0.000 174 36.3356593 0.000
175 37.5446075 0.000 176 39.6222766 0.000
K POINT: 2 0.333333 0.577350 0.000000 0.074074
ALPHA STATES:
1 -72.5357485 1.000 2 -54.9879978 1.000
3 -54.6361165 1.000 4 -54.6287220 1.000
5 -13.2891329 1.000 6 -13.2252964 1.000
7 -12.5939671 1.000 8 -10.8394337 1.000
9 -10.7934690 1.000 10 -10.0904485 1.000
11 -9.9826977 1.000 12 -9.9150005 1.000
13 -9.3097136 1.000 14 -8.4420148 1.000
15 -8.0974984 1.000 16 -8.0863378 1.000
17 -7.8235536 1.000 18 -7.7823422 1.000
19 -7.7451726 1.000 20 -7.5464317 1.000
21 -7.4772256 1.000 22 -7.2928027 1.000
23 -7.1695268 1.000 24 -7.1145420 1.000
25 -7.0712191 1.000 26 -7.0372018 1.000
27 -6.5856116 1.000 28 -6.5297436 1.000
29 -5.9632176 1.000 30 -5.5485390 1.000
31 -5.5295101 1.000 32 -5.4427079 1.000
33 -5.3592588 1.000 34 -5.3172510 1.000
35 -5.2599484 1.000 36 -5.1096437 1.000
37 -5.0701132 1.000 38 -4.7354452 1.000
39 -4.6878246 1.000 40 -4.5849248 1.000
41 -4.5013192 1.000 42 -4.4053935 1.000
43 -4.3516434 1.000 44 -4.3202133 1.000
45 -4.2338160 1.000 46 -4.1599529 1.000
47 -4.1109121 1.000 48 -4.0366098 1.000
49 -3.9120245 1.000 50 -3.8475264 1.000
51 -3.6239282 1.000 52 -3.4782457 1.000
53 -3.3457725 1.000 54 -3.3081101 1.000
55 -3.2791466 1.000 56 -2.7703420 1.000
57 -2.7604782 1.000 58 -1.5348119 1.000
59 -1.2698393 1.000 60 -1.2048738 1.000
61 -0.8912602 1.000 62 -0.4295096 1.000
63 0.2882330 1.000 64 0.4493804 1.000
65 0.7303014 1.000 66 0.8329872 1.000
67 0.8737706 1.000 68 2.6165848 1.000
69 2.8229113 1.000 70 3.5387321 1.000
71 4.5513420 1.000 72 5.1636345 1.000
73 5.4445642 1.000 74 6.0742198 1.000
75 6.5294472 1.000 76 6.7581592 1.000
77 7.7185970 1.000 78 8.4685137 1.000
79 8.6936015 1.000 80 9.1813443 1.000
81 9.9875461 1.000 82 10.4182730 1.000
83 10.6138717 1.000 84 11.1225340 1.000
85 11.4322727 1.000 86 11.5261849 1.000
87 11.6772442 1.000 88 11.7925217 1.000
89 11.9168757 1.000 90 12.1222258 1.000
91 12.1583295 1.000 92 12.2774619 1.000
93 12.3599563 1.000 94 12.4439329 1.000
95 12.9609455 1.000 96 13.3325184 1.000
97 13.3649912 1.000 98 13.5758697 1.000
99 13.6580020 1.000 100 13.8073662 1.000
101 14.1225866 1.000 102 14.6028969 1.000
103 14.7270241 1.000 104 14.8398092 1.000
105 14.8839649 1.000 106 15.0443989 1.000
107 15.0903764 1.000 108 15.2539276 1.000
109 15.4007167 1.000 110 15.6659398 1.000
111 16.0342861 1.000 112 16.9748553 1.000
113 17.0158549 1.000 114 17.1761443 1.000
115 17.3996625 1.000 116 17.7335210 1.000
117 18.3613209 1.000 118 18.7396517 1.000
119 19.1546204 1.000 120 19.2808185 1.000
121 19.6420158 1.000 122 20.0329188 1.000
123 20.5378303 1.000 124 20.8132504 1.000
125 21.1034641 1.000 126 21.3721589 1.000
127 21.5203083 1.000 128 21.6594318 1.000
129 21.9758597 1.000 130 22.2058982 1.000
131 22.2800632 1.000 132 22.4823923 1.000
133 22.5627083 1.000 134 22.7048373 1.000
135 22.8471148 0.998 136 23.3729506 0.535
137 23.5819335 0.092 138 23.8508256 0.004
139 24.0561954 0.000 140 24.2510587 0.000
141 24.3706584 0.000 142 24.5263074 0.000
143 24.7290909 0.000 144 24.7872656 0.000
145 24.8202413 0.000 146 25.1130471 0.000
147 25.1560095 0.000 148 25.4387619 0.000
149 25.6460973 0.000 150 25.8194113 0.000
151 25.8592628 0.000 152 26.0510152 0.000
153 26.5226683 0.000 154 26.6980906 0.000
155 26.9508595 0.000 156 26.9930045 0.000
157 27.1990374 0.000 158 27.4540368 0.000
159 27.5856733 0.000 160 27.7661252 0.000
161 28.1994181 0.000 162 28.4982376 0.000
163 29.1542690 0.000 164 29.9416256 0.000
165 30.9606038 0.000 166 31.6880208 0.000
167 31.9016996 0.000 168 33.0336430 0.000
169 33.8375416 0.000 170 34.2077967 0.000
171 34.6712747 0.000 172 35.5576213 0.000
173 35.7527462 0.000 174 39.7542696 0.000
BETA STATES:
1 -72.5484907 1.000 2 -55.0026923 1.000
3 -54.6459975 1.000 4 -54.6385439 1.000
5 -13.3313206 1.000 6 -13.2706179 1.000
7 -12.6445901 1.000 8 -10.8931381 1.000
9 -10.8472755 1.000 10 -10.1399996 1.000
11 -10.0741316 1.000 12 -9.9807008 1.000
13 -9.4207430 1.000 14 -8.5453323 1.000
15 -8.2046557 1.000 16 -8.1810112 1.000
17 -7.9480055 1.000 18 -7.8517253 1.000
19 -7.8436716 1.000 20 -7.6622849 1.000
21 -7.5548506 1.000 22 -7.3606542 1.000
23 -7.2933380 1.000 24 -7.2428304 1.000
25 -7.1724363 1.000 26 -7.1292211 1.000
27 -6.6887454 1.000 28 -6.6270033 1.000
29 -6.0203253 1.000 30 -5.6697311 1.000
31 -5.6526675 1.000 32 -5.5668816 1.000
33 -5.4819182 1.000 34 -5.4211396 1.000
35 -5.3598776 1.000 36 -5.2511889 1.000
37 -5.2108820 1.000 38 -4.8482938 1.000
39 -4.8066944 1.000 40 -4.6998207 1.000
41 -4.6154349 1.000 42 -4.4988403 1.000
43 -4.4527904 1.000 44 -4.4440381 1.000
45 -4.3661462 1.000 46 -4.2848951 1.000
47 -4.2401739 1.000 48 -4.1587020 1.000
49 -4.0364314 1.000 50 -3.9690938 1.000
51 -3.7567576 1.000 52 -3.6130358 1.000
53 -3.4770839 1.000 54 -3.4549504 1.000
55 -3.4102594 1.000 56 -2.9360666 1.000
57 -2.9083946 1.000 58 -1.6864637 1.000
59 -1.4937646 1.000 60 -1.2617382 1.000
61 -0.9507581 1.000 62 -0.4818074 1.000
63 0.1584694 1.000 64 0.3151517 1.000
65 0.6529838 1.000 66 0.7351572 1.000
67 0.8232620 1.000 68 2.5877426 1.000
69 2.7774238 1.000 70 3.5124285 1.000
71 4.5243923 1.000 72 5.1071230 1.000
73 5.4564439 1.000 74 6.0455407 1.000
75 6.4543300 1.000 76 6.7317163 1.000
77 7.6364115 1.000 78 8.4330910 1.000
79 8.6487364 1.000 80 9.0397760 1.000
81 9.9165667 1.000 82 10.3299983 1.000
83 10.5412547 1.000 84 11.0741980 1.000
85 11.3514003 1.000 86 11.4539080 1.000
87 11.6236181 1.000 88 11.7503619 1.000
89 11.8588127 1.000 90 12.0744956 1.000
91 12.0998432 1.000 92 12.2180602 1.000
93 12.3172551 1.000 94 12.3838647 1.000
95 12.9004977 1.000 96 13.2729968 1.000
97 13.3029725 1.000 98 13.5127000 1.000
99 13.5807996 1.000 100 13.7646362 1.000
101 14.0701349 1.000 102 14.5449694 1.000
103 14.6606125 1.000 104 14.7798981 1.000
105 14.8410612 1.000 106 14.9725122 1.000
107 15.0200118 1.000 108 15.2011441 1.000
109 15.3455392 1.000 110 15.5939482 1.000
111 15.9856740 1.000 112 16.9039562 1.000
113 16.9667262 1.000 114 17.0962039 1.000
115 17.3328109 1.000 116 17.6538038 1.000
117 18.3106266 1.000 118 18.6710249 1.000
119 19.0437608 1.000 120 19.2152586 1.000
121 19.4930447 1.000 122 19.8830459 1.000
123 20.3950760 1.000 124 20.8220238 1.000
125 21.0258919 1.000 126 21.2409585 1.000
127 21.4471493 1.000 128 21.5764039 1.000
129 21.9536807 1.000 130 22.1699799 1.000
131 22.2914987 1.000 132 22.4536673 1.000
133 22.5262416 1.000 134 22.7019534 1.000
135 22.7939571 0.999 136 23.1029893 0.963
137 23.6390926 0.050 138 23.6930427 0.027
139 23.9638382 0.001 140 24.1639775 0.000
141 24.2899449 0.000 142 24.4340754 0.000
143 24.5693359 0.000 144 24.6732720 0.000
145 24.8057631 0.000 146 24.9016290 0.000
147 24.9971933 0.000 148 25.3299521 0.000
149 25.5200455 0.000 150 25.6016905 0.000
151 25.8376910 0.000 152 26.0260796 0.000
153 26.1601699 0.000 154 26.5552468 0.000
155 26.8711889 0.000 156 26.9293121 0.000
157 27.1893267 0.000 158 27.2413869 0.000
159 27.4213953 0.000 160 27.7464749 0.000
161 27.8982942 0.000 162 28.1630668 0.000
163 28.5452084 0.000 164 28.6725097 0.000
165 30.2417237 0.000 166 31.0013083 0.000
167 31.5752462 0.000 168 31.8814186 0.000
169 32.3771775 0.000 170 33.3695418 0.000
171 33.8797128 0.000 172 34.1250956 0.000
173 34.9172139 0.000 174 36.6127125 0.000
175 38.0826212 0.000 176 40.2830319 0.000
K POINT: 3 0.333333 0.192450 0.174963 0.222222
ALPHA STATES:
1 -72.5399130 1.000 2 -54.9659549 1.000
3 -54.6734381 1.000 4 -54.6506193 1.000
5 -13.2278323 1.000 6 -12.9456478 1.000
7 -12.0647261 1.000 8 -12.0441517 1.000
9 -10.8876150 1.000 10 -10.8325135 1.000
11 -10.6273136 1.000 12 -10.2433317 1.000
13 -8.5376207 1.000 14 -8.5123303 1.000
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67 0.9663647 1.000 68 1.7282575 1.000
69 1.9357227 1.000 70 3.3479767 1.000
71 3.8308258 1.000 72 5.2308613 1.000
73 5.5096992 1.000 74 6.2628851 1.000
75 6.6829781 1.000 76 7.0203735 1.000
77 7.2098307 1.000 78 8.0459319 1.000
79 8.2677339 1.000 80 8.5634091 1.000
81 8.8853627 1.000 82 9.4172606 1.000
83 9.9555815 1.000 84 10.9074337 1.000
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87 11.5301671 1.000 88 11.5985248 1.000
89 11.7058243 1.000 90 11.8650683 1.000
91 11.9928653 1.000 92 12.2013282 1.000
93 12.2495249 1.000 94 12.4410223 1.000
95 12.8137512 1.000 96 12.9419270 1.000
97 13.1146004 1.000 98 13.3914471 1.000
99 13.3986324 1.000 100 13.7270503 1.000
101 13.8068293 1.000 102 14.1232918 1.000
103 14.3768760 1.000 104 14.6268457 1.000
105 14.6725856 1.000 106 14.8840996 1.000
107 15.0001769 1.000 108 15.0889978 1.000
109 15.4089881 1.000 110 15.7144369 1.000
111 16.2236057 1.000 112 16.6649952 1.000
113 17.2360106 1.000 114 17.3292409 1.000
115 17.4678404 1.000 116 17.7555047 1.000
117 17.9244681 1.000 118 18.4154236 1.000
119 19.2687785 1.000 120 19.3409027 1.000
121 19.5717512 1.000 122 19.8631878 1.000
123 20.3227381 1.000 124 20.4015936 1.000
125 20.4918274 1.000 126 20.7953552 1.000
127 20.8764794 1.000 128 21.2743474 1.000
129 21.5798844 1.000 130 21.6721187 1.000
131 21.9488186 1.000 132 22.0334361 1.000
133 22.2590607 1.000 134 22.3760657 1.000
135 22.4536739 1.000 136 22.6463599 1.000
137 22.8636239 0.998 138 23.0303199 0.984
139 23.4615526 0.291 140 23.8107086 0.007
141 24.1144841 0.000 142 24.5733150 0.000
143 24.7036078 0.000 144 24.7954057 0.000
145 25.0332109 0.000 146 25.1050896 0.000
147 25.3023202 0.000 148 25.6528858 0.000
149 25.7044338 0.000 150 25.9373562 0.000
151 26.1613091 0.000 152 26.2026072 0.000
153 26.3585046 0.000 154 26.5068349 0.000
155 26.5906825 0.000 156 26.9191863 0.000
157 27.1974597 0.000 158 27.2559654 0.000
159 27.6481104 0.000 160 27.9996819 0.000
161 28.8850749 0.000 162 29.3128972 0.000
163 29.5953884 0.000 164 29.7004390 0.000
165 29.9285595 0.000 166 30.8018931 0.000
167 32.4094898 0.000 168 32.8874423 0.000
169 33.4552130 0.000 170 34.5074378 0.000
171 35.3785479 0.000 172 36.0884177 0.000
173 37.2172618 0.000 174 38.1083571 0.000
BETA STATES:
1 -72.5526840 1.000 2 -54.9807211 1.000
3 -54.6832629 1.000 4 -54.6604234 1.000
5 -13.2678952 1.000 6 -12.9924452 1.000
7 -12.1175061 1.000 8 -12.0967851 1.000
9 -10.9458714 1.000 10 -10.8982801 1.000
11 -10.7157050 1.000 12 -10.2802499 1.000
13 -8.6436534 1.000 14 -8.6183733 1.000
15 -8.5875913 1.000 16 -8.4660012 1.000
17 -8.4351012 1.000 18 -8.3933646 1.000
19 -8.0071278 1.000 20 -7.9878822 1.000
21 -7.8516538 1.000 22 -7.7515139 1.000
23 -7.6533149 1.000 24 -7.4936850 1.000
25 -7.4624126 1.000 26 -6.9355846 1.000
27 -6.4053853 1.000 28 -6.3766236 1.000
29 -6.1699802 1.000 30 -6.0349967 1.000
31 -5.9758530 1.000 32 -5.4654328 1.000
33 -5.4537657 1.000 34 -5.2406357 1.000
35 -5.0890954 1.000 36 -5.0404789 1.000
37 -5.0093712 1.000 38 -4.9823205 1.000
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41 -4.8145878 1.000 42 -4.6738090 1.000
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73 5.4814783 1.000 74 6.2277765 1.000
75 6.6330603 1.000 76 6.9674369 1.000
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81 8.8468479 1.000 82 9.3573046 1.000
83 9.8953267 1.000 84 10.8657477 1.000
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101 13.7500856 1.000 102 14.0570001 1.000
103 14.3181506 1.000 104 14.5741944 1.000
105 14.6143657 1.000 106 14.8048093 1.000
107 14.9301218 1.000 108 15.0157631 1.000
109 15.3604578 1.000 110 15.6394133 1.000
111 16.1365468 1.000 112 16.5847823 1.000
113 17.1337444 1.000 114 17.3365569 1.000
115 17.4061859 1.000 116 17.7042986 1.000
117 17.9150234 1.000 118 18.4287312 1.000
119 19.1222623 1.000 120 19.2836103 1.000
121 19.4691143 1.000 122 19.7262996 1.000
123 20.0319031 1.000 124 20.2920612 1.000
125 20.4871674 1.000 126 20.6325271 1.000
127 20.7421081 1.000 128 21.1747548 1.000
129 21.4183032 1.000 130 21.6467183 1.000
131 21.8243877 1.000 132 21.9993268 1.000
133 22.2256609 1.000 134 22.2808056 1.000
135 22.3637003 1.000 136 22.5439450 1.000
137 22.8293468 0.998 138 22.8973122 0.997
139 23.3398112 0.628 140 23.7177570 0.021
141 24.0705060 0.000 142 24.1489745 0.000
143 24.5918320 0.000 144 24.8150421 0.000
145 24.8722280 0.000 146 25.0381606 0.000
147 25.3603143 0.000 148 25.4644485 0.000
149 25.7028418 0.000 150 25.8311530 0.000
151 26.0789674 0.000 152 26.1690437 0.000
153 26.2868613 0.000 154 26.3858853 0.000
155 26.5418508 0.000 156 26.7377212 0.000
157 26.8914150 0.000 158 27.2040721 0.000
159 27.3547163 0.000 160 27.6368585 0.000
161 28.1193069 0.000 162 28.6996143 0.000
163 28.9476456 0.000 164 29.3459257 0.000
165 29.6759375 0.000 166 29.8328244 0.000
167 30.5906437 0.000 168 30.8438354 0.000
169 32.6942575 0.000 170 32.9906922 0.000
171 33.6652461 0.000 172 35.0713646 0.000
173 35.5774939 0.000 174 37.1260835 0.000
175 37.7814979 0.000 176 39.4049370 0.000
K POINT: 4 0.333333 0.192450 0.000000 0.222222
ALPHA STATES:
1 -72.5372879 1.000 2 -54.9589254 1.000
3 -54.6662989 1.000 4 -54.6456349 1.000
5 -13.2555029 1.000 6 -12.9620755 1.000
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15 -8.5171115 1.000 16 -8.4022836 1.000
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19 -7.9146457 1.000 20 -7.8876729 1.000
21 -7.7805515 1.000 22 -7.7655277 1.000
23 -7.6211052 1.000 24 -7.5491424 1.000
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27 -6.3896458 1.000 28 -6.2642485 1.000
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31 -5.9106996 1.000 32 -5.4192288 1.000
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69 1.9707261 1.000 70 3.3217673 1.000
71 3.7976840 1.000 72 5.1192364 1.000
73 5.4630303 1.000 74 6.1569348 1.000
75 6.5336647 1.000 76 6.8291409 1.000
77 7.1100410 1.000 78 7.9558035 1.000
79 8.2491447 1.000 80 8.5413014 1.000
81 8.7013920 1.000 82 9.2753666 1.000
83 9.8900258 1.000 84 10.8488997 1.000
85 11.0726938 1.000 86 11.3043791 1.000
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89 11.7018182 1.000 90 11.8084710 1.000
91 11.9508578 1.000 92 12.1733687 1.000
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101 13.7496429 1.000 102 14.0126291 1.000
103 14.2679548 1.000 104 14.5715839 1.000
105 14.6468548 1.000 106 14.8820803 1.000
107 15.0998785 1.000 108 15.1270393 1.000
109 15.5561994 1.000 110 15.7168952 1.000
111 16.3586736 1.000 112 16.7299760 1.000
113 17.1770747 1.000 114 17.4652828 1.000
115 17.5389922 1.000 116 17.8556383 1.000
117 17.9030727 1.000 118 18.3414046 1.000
119 19.0894235 1.000 120 19.2661518 1.000
121 19.4979872 1.000 122 19.5878173 1.000
123 19.8822918 1.000 124 20.2117256 1.000
125 20.3125237 1.000 126 20.6436132 1.000
127 20.9872331 1.000 128 21.3238965 1.000
129 21.4830232 1.000 130 21.7672188 1.000
131 21.9405413 1.000 132 22.0328191 1.000
133 22.2412580 1.000 134 22.3198627 1.000
135 22.3999509 1.000 136 22.5924496 1.000
137 22.8175259 0.999 138 23.0131769 0.987
139 23.3153728 0.691 140 23.5902688 0.084
141 23.9882363 0.001 142 24.3091863 0.000
143 24.6040888 0.000 144 24.7421017 0.000
145 24.9411407 0.000 146 25.0906874 0.000
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149 25.6229907 0.000 150 25.8955532 0.000
151 26.0044971 0.000 152 26.1478005 0.000
153 26.2013682 0.000 154 26.4161593 0.000
155 26.5223952 0.000 156 26.8946738 0.000
157 27.1592975 0.000 158 27.2575386 0.000
159 28.0751717 0.000 160 28.3211758 0.000
161 28.9604528 0.000 162 29.2923691 0.000
163 29.9215975 0.000 164 29.9973620 0.000
165 30.4452352 0.000 166 31.1911783 0.000
167 31.6969877 0.000 168 33.1309266 0.000
169 33.4934158 0.000 170 35.0225643 0.000
171 35.9160032 0.000 172 36.5440096 0.000
173 37.8007974 0.000 174 38.4969559 0.000
BETA STATES:
1 -72.5500414 1.000 2 -54.9737904 1.000
3 -54.6760444 1.000 4 -54.6554221 1.000
5 -13.2995238 1.000 6 -13.0081671 1.000
7 -12.1402290 1.000 8 -12.1203479 1.000
9 -10.9563073 1.000 10 -10.9195078 1.000
11 -10.7331603 1.000 12 -10.3348020 1.000
13 -8.6709808 1.000 14 -8.6402205 1.000
15 -8.6159827 1.000 16 -8.4888502 1.000
17 -8.4554945 1.000 18 -8.4361760 1.000
19 -8.0247969 1.000 20 -8.0048093 1.000
21 -7.8769462 1.000 22 -7.8371635 1.000
23 -7.7299299 1.000 24 -7.6369139 1.000
25 -7.5433570 1.000 26 -6.9465933 1.000
27 -6.4553209 1.000 28 -6.4065272 1.000
29 -6.2102662 1.000 30 -6.0503789 1.000
31 -6.0182885 1.000 32 -5.4970372 1.000
33 -5.4870122 1.000 34 -5.2639984 1.000
35 -5.1172447 1.000 36 -5.0588952 1.000
37 -5.0415898 1.000 38 -5.0258367 1.000
39 -4.9010520 1.000 40 -4.8534822 1.000
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55 -3.5288224 1.000 56 -3.4771257 1.000
57 -3.3776578 1.000 58 -2.6268704 1.000
59 -1.9590318 1.000 60 -1.8035302 1.000
61 -1.7041030 1.000 62 -1.1271635 1.000
63 -1.1142005 1.000 64 -0.6978356 1.000
65 -0.0751008 1.000 66 -0.0403710 1.000
67 0.9067562 1.000 68 1.7191035 1.000
69 2.0156930 1.000 70 3.2989430 1.000
71 3.7714254 1.000 72 5.0951768 1.000
73 5.4431383 1.000 74 6.1320730 1.000
75 6.4863197 1.000 76 6.7982838 1.000
77 7.0747423 1.000 78 7.9057502 1.000
79 8.1519429 1.000 80 8.4480521 1.000
81 8.7120969 1.000 82 9.2260479 1.000
83 9.8456028 1.000 84 10.7931195 1.000
85 11.0267568 1.000 86 11.2312834 1.000
87 11.4652366 1.000 88 11.5116095 1.000
89 11.6357994 1.000 90 11.7522270 1.000
91 11.8939735 1.000 92 12.1324879 1.000
93 12.1419148 1.000 94 12.3521813 1.000
95 12.7164462 1.000 96 12.8205828 1.000
97 12.9672188 1.000 98 13.2671891 1.000
99 13.3034780 1.000 100 13.5543982 1.000
101 13.6959664 1.000 102 13.9511721 1.000
103 14.2401228 1.000 104 14.5175641 1.000
105 14.5900417 1.000 106 14.8198849 1.000
107 15.0132085 1.000 108 15.0521310 1.000
109 15.5157710 1.000 110 15.6296226 1.000
111 16.2594551 1.000 112 16.6763803 1.000
113 17.0839181 1.000 114 17.4172944 1.000
115 17.4411036 1.000 116 17.8385417 1.000
117 18.0391183 1.000 118 18.2728561 1.000
119 19.1162350 1.000 120 19.2543764 1.000
121 19.3565193 1.000 122 19.5515267 1.000
123 19.8190757 1.000 124 20.0349419 1.000
125 20.4234416 1.000 126 20.7275349 1.000
127 20.8738818 1.000 128 21.3206026 1.000
129 21.4948572 1.000 130 21.6709862 1.000
131 21.9356687 1.000 132 22.0384138 1.000
133 22.1561405 1.000 134 22.2657058 1.000
135 22.4162670 1.000 136 22.5653070 1.000
137 22.8794677 0.997 138 22.9789032 0.991
139 23.4208656 0.397 140 23.9634827 0.001
141 24.2059608 0.000 142 24.5095543 0.000
143 24.5703871 0.000 144 24.7599945 0.000
145 24.8805469 0.000 146 25.0792598 0.000
147 25.2622541 0.000 148 25.4007519 0.000
149 25.6367577 0.000 150 25.8452352 0.000
151 26.0279518 0.000 152 26.0756598 0.000
153 26.2188414 0.000 154 26.3973197 0.000
155 26.4692644 0.000 156 26.8562869 0.000
157 27.0835521 0.000 158 27.1719808 0.000
159 27.3768119 0.000 160 28.0686637 0.000
161 28.2226709 0.000 162 28.6460612 0.000
163 29.1227254 0.000 164 29.6496547 0.000
165 29.9762553 0.000 166 30.7126652 0.000
167 31.1808981 0.000 168 31.7389576 0.000
169 33.0856598 0.000 170 33.4327023 0.000
171 35.1804866 0.000 172 35.8210174 0.000
173 36.4166514 0.000 174 37.2353484 0.000
175 38.4523755 0.000 176 39.3260203 0.000
K POINT: 5 0.333333 0.192450 -0.174963 0.222222
ALPHA STATES:
1 -72.5399080 1.000 2 -54.9660005 1.000
3 -54.6734711 1.000 4 -54.6505975 1.000
5 -13.2332443 1.000 6 -12.9367198 1.000
7 -12.0693796 1.000 8 -12.0420636 1.000
9 -10.8955302 1.000 10 -10.8344472 1.000
11 -10.6393674 1.000 12 -10.2666279 1.000
13 -8.5368987 1.000 14 -8.4932719 1.000
15 -8.4764635 1.000 16 -8.3746177 1.000
17 -8.3377607 1.000 18 -8.3334191 1.000
19 -7.8941366 1.000 20 -7.8637640 1.000
21 -7.7467775 1.000 22 -7.7133812 1.000
23 -7.6011021 1.000 24 -7.4705688 1.000
25 -7.4110226 1.000 26 -6.8038889 1.000
27 -6.3298114 1.000 28 -6.2616534 1.000
29 -6.0658958 1.000 30 -5.9061077 1.000
31 -5.8693340 1.000 32 -5.3750408 1.000
33 -5.3643581 1.000 34 -5.0935324 1.000
35 -4.9849048 1.000 36 -4.9365248 1.000
37 -4.9097186 1.000 38 -4.8921689 1.000
39 -4.7678627 1.000 40 -4.7010388 1.000
41 -4.6909135 1.000 42 -4.5054250 1.000
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45 -4.3994606 1.000 46 -4.3928498 1.000
47 -4.1667366 1.000 48 -4.1606417 1.000
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57 -3.2389595 1.000 58 -2.3904429 1.000
59 -1.8680785 1.000 60 -1.6420405 1.000
61 -1.6219661 1.000 62 -1.0668943 1.000
63 -1.0438648 1.000 64 -0.5923043 1.000
65 0.0696758 1.000 66 0.0841054 1.000
67 0.9594443 1.000 68 1.7462200 1.000
69 2.0226957 1.000 70 3.3473995 1.000
71 3.8246778 1.000 72 5.2367163 1.000
73 5.4926758 1.000 74 6.2345589 1.000
75 6.7215054 1.000 76 7.0017535 1.000
77 7.2089131 1.000 78 8.0326022 1.000
79 8.2990598 1.000 80 8.5659243 1.000
81 8.8627477 1.000 82 9.3926654 1.000
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85 11.1376219 1.000 86 11.3491308 1.000
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105 14.6840054 1.000 106 14.9022592 1.000
107 14.9332473 1.000 108 15.1611366 1.000
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129 21.4898649 1.000 130 21.7009674 1.000
131 21.8822458 1.000 132 22.0151698 1.000
133 22.2225175 1.000 134 22.2933516 1.000
135 22.3535568 1.000 136 22.6034388 1.000
137 22.8622434 0.998 138 23.0125397 0.987
139 23.3693781 0.545 140 23.7166402 0.021
141 24.1266113 0.000 142 24.3999928 0.000
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145 24.9045593 0.000 146 25.0609062 0.000
147 25.2203567 0.000 148 25.3343693 0.000
149 25.7288120 0.000 150 25.8315054 0.000
151 25.9531731 0.000 152 26.1071048 0.000
153 26.2619773 0.000 154 26.4947088 0.000
155 26.6074407 0.000 156 26.7298346 0.000
157 27.0067125 0.000 158 27.3536869 0.000
159 27.4477615 0.000 160 28.0556925 0.000
161 28.5430476 0.000 162 28.8267461 0.000
163 29.4187462 0.000 164 29.8548141 0.000
165 29.9635180 0.000 166 30.9353076 0.000
167 31.6008212 0.000 168 32.9112238 0.000
169 33.2385510 0.000 170 35.0025146 0.000
171 35.4492107 0.000 172 36.8932454 0.000
173 37.8500632 0.000 174 38.6953890 0.000
BETA STATES:
1 -72.5526808 1.000 2 -54.9807703 1.000
3 -54.6832570 1.000 4 -54.6603704 1.000
5 -13.2746781 1.000 6 -12.9846368 1.000
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15 -8.5751997 1.000 16 -8.4684549 1.000
17 -8.4444847 1.000 18 -8.3833670 1.000
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135 22.3435026 1.000 136 22.6490736 1.000
137 22.8238142 0.999 138 22.9925241 0.990
139 23.3197527 0.681 140 23.5237172 0.166
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153 26.1625964 0.000 154 26.2648085 0.000
155 26.5211631 0.000 156 26.6422919 0.000
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175 37.3924263 0.000 176 38.0677441 0.000
K POINT: 6 0.000000 0.000000 0.174963 0.074074
ALPHA STATES:
1 -72.5450489 1.000 2 -54.9891351 1.000
3 -54.6681793 1.000 4 -54.6681651 1.000
5 -13.5848382 1.000 6 -11.8231308 1.000
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81 8.7264260 1.000 82 8.7391253 1.000
83 9.3126827 1.000 84 10.7652309 1.000
85 10.7725917 1.000 86 11.5182116 1.000
87 11.5262062 1.000 88 11.5507933 1.000
89 11.7819311 1.000 90 11.7947581 1.000
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103 13.5339194 1.000 104 13.5594073 1.000
105 14.6096202 1.000 106 14.6162335 1.000
107 14.7734058 1.000 108 14.8990262 1.000
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111 16.3226265 1.000 112 16.6672930 1.000
113 17.3826537 1.000 114 17.3900230 1.000
115 17.6307221 1.000 116 17.6394231 1.000
117 18.4389588 1.000 118 19.1438633 1.000
119 19.2031324 1.000 120 19.2561541 1.000
121 19.4397636 1.000 122 19.4577574 1.000
123 19.9663894 1.000 124 20.1467084 1.000
125 20.1824845 1.000 126 20.3029657 1.000
127 20.5149083 1.000 128 20.6767217 1.000
129 20.7664532 1.000 130 20.9926022 1.000
131 21.0790500 1.000 132 21.2316358 1.000
133 21.7995035 1.000 134 22.2438715 1.000
135 22.3091674 1.000 136 22.6086348 1.000
137 22.8339460 0.998 138 22.8776662 0.997
139 23.1202628 0.956 140 23.9282055 0.002
141 24.3113932 0.000 142 24.5728921 0.000
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149 25.6070175 0.000 150 25.6739840 0.000
151 25.7487509 0.000 152 26.0899999 0.000
153 26.1096654 0.000 154 26.4847245 0.000
155 26.6438885 0.000 156 26.7837283 0.000
157 26.9703217 0.000 158 27.0646355 0.000
159 27.1129194 0.000 160 27.3519698 0.000
161 28.8061929 0.000 162 29.1457687 0.000
163 29.9902073 0.000 164 30.0332556 0.000
165 30.0879275 0.000 166 30.2732422 0.000
167 32.0719455 0.000 168 32.2154335 0.000
169 32.9744544 0.000 170 33.3325193 0.000
171 33.4317113 0.000 172 34.8634740 0.000
173 37.0564627 0.000 174 37.3815290 0.000
BETA STATES:
1 -72.5578206 1.000 2 -55.0039609 1.000
3 -54.6779774 1.000 4 -54.6779289 1.000
5 -13.6352441 1.000 6 -11.8773825 1.000
7 -11.7684391 1.000 8 -11.7671368 1.000
9 -11.6614221 1.000 10 -11.6576045 1.000
11 -11.6297277 1.000 12 -10.5404317 1.000
13 -8.7888085 1.000 14 -8.6473478 1.000
15 -8.6387037 1.000 16 -8.6153689 1.000
17 -8.5658323 1.000 18 -8.5592704 1.000
19 -8.5253701 1.000 20 -8.3497268 1.000
21 -8.3394525 1.000 22 -7.9056223 1.000
23 -7.9010995 1.000 24 -7.8506617 1.000
25 -7.8250404 1.000 26 -6.8387098 1.000
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29 -5.6231822 1.000 30 -5.6142272 1.000
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33 -5.4280132 1.000 34 -5.2539021 1.000
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69 1.3905732 1.000 70 3.3560608 1.000
71 3.3621303 1.000 72 4.6465544 1.000
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81 8.6117450 1.000 82 8.6517666 1.000
83 9.2630776 1.000 84 10.7022381 1.000
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91 11.9183288 1.000 92 11.9516338 1.000
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97 12.6614146 1.000 98 12.7748397 1.000
99 13.3088155 1.000 100 13.3158463 1.000
101 13.3549313 1.000 102 13.3702295 1.000
103 13.4823924 1.000 104 13.4844508 1.000
105 14.5399982 1.000 106 14.5520245 1.000
107 14.7186571 1.000 108 14.8472417 1.000
109 14.8495539 1.000 110 15.5845462 1.000
111 16.2380118 1.000 112 16.6160659 1.000
113 17.4080929 1.000 114 17.4345157 1.000
115 17.5676769 1.000 116 17.5797363 1.000
117 18.3486678 1.000 118 18.7470867 1.000
119 18.7518376 1.000 120 19.2034603 1.000
121 19.4614414 1.000 122 19.4813698 1.000
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125 20.1367876 1.000 126 20.2742355 1.000
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129 20.6963970 1.000 130 20.9410055 1.000
131 21.0023647 1.000 132 21.0913681 1.000
133 21.7528650 1.000 134 22.2592454 1.000
135 22.2947255 1.000 136 22.6240119 1.000
137 22.7792243 0.999 138 22.8632519 0.998
139 23.0597882 0.978 140 23.8660325 0.004
141 24.3469677 0.000 142 24.5210099 0.000
143 24.6364157 0.000 144 24.8843720 0.000
145 24.9847248 0.000 146 25.0826258 0.000
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151 25.7239989 0.000 152 25.9190623 0.000
153 26.0883148 0.000 154 26.1517086 0.000
155 26.5240470 0.000 156 26.7501374 0.000
157 26.8685173 0.000 158 26.9951735 0.000
159 27.0851496 0.000 160 27.1311337 0.000
161 27.9342778 0.000 162 28.7500462 0.000
163 29.7393045 0.000 164 30.0435297 0.000
165 30.0600976 0.000 166 30.1689416 0.000
167 30.4022236 0.000 168 32.0536225 0.000
169 32.1690633 0.000 170 33.1919576 0.000
171 33.2735888 0.000 172 34.1065983 0.000
173 35.2288739 0.000 174 36.6954333 0.000
175 37.1653613 0.000 176 38.0133258 0.000
K POINT: 7 0.000000 0.000000 0.000000 0.037037
ALPHA STATES:
1 -72.5320858 1.000 2 -54.9431861 1.000
3 -54.6466253 1.000 4 -54.6465864 1.000
5 -13.6238099 1.000 6 -11.8390607 1.000
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35 -5.1637520 1.000 36 -5.1517704 1.000
37 -4.9526036 1.000 38 -4.9496567 1.000
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161 29.6374431 0.000 162 29.9983772 0.000
163 30.1068101 0.000 164 30.1498639 0.000
165 30.3586127 0.000 166 32.1022992 0.000
167 32.2832649 0.000 168 32.6308555 0.000
169 33.2609863 0.000 170 33.5029577 0.000
171 33.6418561 0.000 172 36.5613299 0.000
173 37.2568884 0.000 174 38.4812912 0.000
BETA STATES:
1 -72.5448434 1.000 2 -54.9579294 1.000
3 -54.6564474 1.000 4 -54.6563670 1.000
5 -13.6664108 1.000 6 -11.8906931 1.000
7 -11.7880525 1.000 8 -11.7875011 1.000
9 -11.6797125 1.000 10 -11.6773066 1.000
11 -11.6486645 1.000 12 -10.6306265 1.000
13 -8.8521097 1.000 14 -8.6845673 1.000
15 -8.6759400 1.000 16 -8.6554890 1.000
17 -8.6136745 1.000 18 -8.6012042 1.000
19 -8.5711160 1.000 20 -8.4435735 1.000
21 -8.4397772 1.000 22 -8.0030485 1.000
23 -7.9947578 1.000 24 -7.9781649 1.000
25 -7.9616321 1.000 26 -6.8465089 1.000
27 -6.8458725 1.000 28 -6.7795900 1.000
29 -5.6999357 1.000 30 -5.6940516 1.000
31 -5.5904247 1.000 32 -5.5279016 1.000
33 -5.5216079 1.000 34 -5.3514081 1.000
35 -5.2552326 1.000 36 -5.2463274 1.000
37 -5.0471995 1.000 38 -5.0411077 1.000
39 -5.0390876 1.000 40 -5.0224359 1.000
41 -4.6819563 1.000 42 -4.4279400 1.000
43 -4.4231738 1.000 44 -4.4175936 1.000
45 -4.3558636 1.000 46 -4.3525594 1.000
47 -4.3499658 1.000 48 -4.3008942 1.000
49 -4.2974781 1.000 50 -4.2956365 1.000
51 -4.2244036 1.000 52 -4.2202280 1.000
53 -4.1350696 1.000 54 -3.6380602 1.000
55 -3.6222672 1.000 56 -3.5852117 1.000
57 -3.5460289 1.000 58 -3.5350626 1.000
59 -3.5002671 1.000 60 -3.3789200 1.000
61 -3.3772149 1.000 62 -1.2998980 1.000
63 -1.2822588 1.000 64 -0.8482116 1.000
65 -0.8475625 1.000 66 -0.2810654 1.000
67 0.8620932 1.000 68 0.8680449 1.000
69 1.8245116 1.000 70 3.3124043 1.000
71 3.3390623 1.000 72 4.6178899 1.000
73 5.7979557 1.000 74 6.3365276 1.000
75 6.4014926 1.000 76 6.4499257 1.000
77 7.5951213 1.000 78 7.7537825 1.000
79 7.8015741 1.000 80 7.9055866 1.000
81 8.5793044 1.000 82 8.6091090 1.000
83 9.2481202 1.000 84 10.5833619 1.000
85 10.5904446 1.000 86 11.4459096 1.000
87 11.4538485 1.000 88 11.4655759 1.000
89 11.6430736 1.000 90 11.6616289 1.000
91 11.7920815 1.000 92 11.8469070 1.000
93 12.0379721 1.000 94 12.0449315 1.000
95 12.3138716 1.000 96 12.5265585 1.000
97 12.5435598 1.000 98 12.6836321 1.000
99 13.2585064 1.000 100 13.2719709 1.000
101 13.2757644 1.000 102 13.3244524 1.000
103 13.3810843 1.000 104 13.3977367 1.000
105 14.5155265 1.000 106 14.5270252 1.000
107 14.6950034 1.000 108 14.7973982 1.000
109 14.8054012 1.000 110 15.5870379 1.000
111 16.0704032 1.000 112 16.2373064 1.000
113 17.1921052 1.000 114 17.2034515 1.000
115 17.5014051 1.000 116 17.5118482 1.000
117 18.3795123 1.000 118 19.0971108 1.000
119 19.1948158 1.000 120 19.2736520 1.000
121 19.6123086 1.000 122 19.6582688 1.000
123 19.7128450 1.000 124 19.8243569 1.000
125 20.0782750 1.000 126 20.1361891 1.000
127 20.2680977 1.000 128 20.3768547 1.000
129 20.5255626 1.000 130 20.7438623 1.000
131 20.9620948 1.000 132 20.9984141 1.000
133 21.5342445 1.000 134 22.1713648 1.000
135 22.3821307 1.000 136 22.5007072 1.000
137 22.7052416 1.000 138 22.8608552 0.998
139 22.9777611 0.991 140 23.4260427 0.383
141 24.1354019 0.000 142 24.2694372 0.000
143 24.4781946 0.000 144 24.8032304 0.000
145 24.9721851 0.000 146 25.0824091 0.000
147 25.2616873 0.000 148 25.4132431 0.000
149 25.4872997 0.000 150 25.5547817 0.000
151 25.6873417 0.000 152 25.9045786 0.000
153 26.0012612 0.000 154 26.1279269 0.000
155 26.6779988 0.000 156 26.7305029 0.000
157 26.8100876 0.000 158 27.0145122 0.000
159 27.1329431 0.000 160 27.2360965 0.000
161 27.7390201 0.000 162 29.2324472 0.000
163 29.7368218 0.000 164 30.1137654 0.000
165 30.1621677 0.000 166 30.3167451 0.000
167 30.8419110 0.000 168 32.0983729 0.000
169 32.2200627 0.000 170 32.5120515 0.000
171 33.4221707 0.000 172 33.5054447 0.000
173 33.7411886 0.000 174 35.7236308 0.000
175 37.1217475 0.000 176 37.5030973 0.000
CHEMICAL POTENTIAL = 23.3849150572 EV
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 276.000000
IN R-SPACE = 276.000000
TOTAL INTEGRATED ABSOLUTE VALUE OF SPIN DENSITY -0.150714
(F+E2+X-V) TOTAL ENERGY = -791.70510404 A.U.
(F) ELECTRONIC FREE ENERGY = 31.38356355 A.U.
(E2=I-H-S+R) ELECTROSTATIC ENERGY = -866.21796571 A.U.
(S) ESELF = 909.58839932 A.U.
(R) ESR = 0.10115600 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -139.02604408 A.U.
(V) EXCHANGE-CORRELATION POTEN. = -182.15534220 A.U.
==------------------------------------------------------------==
== NFI= 1 ETOT= -791.705104 TCPU= 260.39 ==
== DRHOMAX= 1.340E-01 DETOT= 0.000E+00 THL= 0.000E+00 ==
==------------------------------------------------------------==
<<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 8.702E-07 1.167E-11 6.00 13.01
<<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 7.795E-07 1.154E-11 6.00 13.05
<<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 6.595E-07 1.150E-11 6.00 12.95
<<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 7.299E-07 1.138E-11 6.00 13.08
<<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 6.629E-07 1.066E-11 6.00 13.10
<<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.455E-07 1.059E-11 6.00 13.27
<<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.324E-07 1.039E-11 6.00 12.89
<<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.833E-07 1.041E-11 6.00 13.09
<<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.280E-07 1.063E-11 6.00 13.06
<<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.439E-07 1.070E-11 6.00 13.21
<<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.78
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.821E-07 9.990E-12 6.00 12.93
<<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.355E-07 1.008E-11 6.00 13.03
<<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 4.954E-07 9.798E-12 6.00 13.06
<<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.728E-07 9.898E-12 6.00 13.22
==------------------------------------------------------------==
== NFI= 2 ETOT= -791.569809 TCPU= 259.71 ==
== DRHOMAX= 1.352E-01 DETOT= 1.353E-01 THL= 2.258E-02 ==
==------------------------------------------------------------==
<<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.141E-07 4.065E-12 6.00 13.02
<<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.205E-07 4.012E-12 6.00 13.07
<<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.75
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.378E-07 4.075E-12 6.00 12.93
<<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.92
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.260E-07 3.878E-12 6.00 13.13
<<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.97
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.025E-07 3.879E-12 6.00 13.49
<<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.846E-07 3.967E-12 6.00 13.23
<<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.291E-07 3.728E-12 6.00 12.91
<<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.422E-07 3.742E-12 6.00 13.13
<<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.056E-07 3.917E-12 6.00 13.03
<<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.944E-07 3.947E-12 6.00 13.22
<<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.629E-07 3.714E-12 6.00 12.97
<<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.416E-07 3.815E-12 6.00 13.05
<<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.78
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.712E-07 3.623E-12 6.00 13.09
<<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.79
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.942E-07 3.667E-12 6.00 13.21
==------------------------------------------------------------==
== NFI= 3 ETOT= -770.748118 TCPU= 260.81 ==
== DRHOMAX= 1.337E-01 DETOT= 2.082E+01 THL= 1.057E+00 ==
==------------------------------------------------------------==
<<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.153E-07 1.291E-14 6.00 12.93
<<1:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.81
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.157E-07 1.220E-14 6.00 13.12
<<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 4.848E-07 1.353E-14 6.00 12.97
<<2:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.83
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 4.483E-07 1.199E-14 6.00 13.05
<<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.438E-07 1.312E-14 6.00 13.15
<<3:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 4.112E-07 1.279E-14 6.00 13.20
<<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 3.896E-07 1.192E-14 6.00 12.98
<<4:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.82
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 4.330E-07 1.201E-14 6.00 13.08
<<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 4.773E-07 1.421E-14 6.00 13.06
<<5:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.80
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.168E-07 1.251E-14 6.00 13.23
<<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.76
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.608E-07 1.311E-14 6.00 12.88
<<6:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<< BETA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.85
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.217E-07 1.221E-14 6.00 13.06
<<7:7<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<< ALPHA SPIN<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 2.77
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.200E-07 1.333E-14 6.00