[CPMD-list] problem in wavefunction optimization
Younes Ansari
ara_1357_2416 at yahoo.com
Thu Jun 16 07:38:50 CEST 2005
Dear Dr.Kohlmeyer and cpmd list:
I got the Cs_q1 pseudopotential file and applied it on my job.
My input file is :
&CPMD
OPTIMIZE WAVEFUNCTION
FREE ENERGY FUNCTIONAL
TIMESTEP
3.5
MAXSTEP
10000
&END
&DFT
FUNCTIONAL LDA
&END
&SYSTEM
SYMMETRY
3
CELL
19.05562581 1.0 1.0 0 0 0
CUTOFF
60.0
ANGSTROM
&END
&ATOMS
*Cs_q1_LDA
LMAX=S
54
8.678768 2.889793 -0.000047
5.207254 1.733879 -0.000022
5.593803 4.433527 -2.439290
2.122290 3.277609 -2.439270
2.508839 5.977262 -4.878534
-0.962673 4.821339 -4.878518
6.082393 2.966287 3.332072
2.610878 1.810373 3.332096
2.997424 4.510019 0.892825
-0.474089 3.354101 0.892845
-0.087544 6.053745 -1.546420
-3.559055 4.897823 -1.546404
3.486019 3.042776 6.664192
0.014505 1.886862 6.664216
0.401046 4.586505 4.224942
-3.070467 3.430587 4.224962
-2.683924 6.130224 1.785695
-6.155436 4.974301 1.785711
7.417094 -1.042263 -0.892877
3.945581 -2.198178 -0.892847
4.332135 0.501470 -3.332122
0.860623 -0.654450 -3.332095
1.247176 2.045204 -5.771372
-2.224335 0.889280 -5.771350
4.820719 -0.965767 2.439236
1.349205 -2.121683 2.439266
1.735755 0.577963 -0.000012
-1.735757 -0.577957 0.000014
-1.349207 2.121689 -2.439264
-4.820718 0.965765 -2.439242
2.224345 -0.889277 5.771350
-1.247169 -2.045193 5.771380
-0.860623 0.654451 3.332099
-4.332136 -0.501469 3.332125
-3.945588 2.198169 0.892845
-7.417099 1.042245 0.892867
6.155421 -4.974319 -1.785708
2.683907 -6.130236 -1.785672
3.070467 -3.430588 -4.224953
-0.401045 -4.586509 -4.224921
-0.014487 -1.886854 -6.664210
-3.485997 -3.042779 -6.664182
3.559044 -4.897822 1.546399
0.087531 -6.053739 1.546435
0.474087 -3.354093 -0.892849
-2.997425 -4.510014 -0.892817
-2.610870 -1.810367 -3.332108
-6.082381 -2.966292 -3.332080
0.962670 -4.821330 4.878508
-2.508844 -5.977247 4.878544
-2.122292 -3.277604 2.439256
-5.593804 -4.433525 2.439288
-5.207251 -1.733886 -0.000005
-8.678762 -2.889811 0.000023
&END
AND the outputfile :
PROGRAM CPMD STARTED AT: Wed Jun 15 23:19:18 2005
****** ****** **** **** ******
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*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
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
*** Apr 30 2005 -- 11:24:59 ***
THE INPUT FILE IS: 2-Cs54.in
THIS JOB RUNS ON: localhost
THE CURRENT DIRECTORY IS:
/home/ghatee/cpmd/work
THE TEMPORARY DIRECTORY IS:
/home/ghatee/cpmd/work
THE PROCESS ID IS: 2362
SINGLE POINT DENSITY OPTIMIZATION
FREE ENERGY FUNCTIONAL
WITH TROTTER FACTORISATION AND BOGOLIUBOV CORRECTION
A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994)
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE ELECTRONIC DENSITY IN RESTART FILE
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
TIME STEP FOR ELECTRONS: 3.5000
TIME STEP FOR IONS: 3.5000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-03
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. FRIESNER ITERATIONS 1
MAX. KRYLOV SUBSPACE 6
MAX. KRYLOV BLOCK SIZE FIXED LATER (WAITING FOR NSTATE)
MAX. BETA^2 1.0000E-18
MAX. BETA^2 CHOICE NUMBER: 10
BELOW DRHOMAX= 1.0000E-01 MAX. BETA^2= 1.0000E-08
BELOW DRHOMAX= 7.0000E-02 MAX. BETA^2= 1.0000E-10
BELOW DRHOMAX= 5.0000E-02 MAX. BETA^2= 1.0000E-11
BELOW DRHOMAX= 2.0000E-02 MAX. BETA^2= 1.0000E-12
BELOW DRHOMAX= 1.0000E-02 MAX. BETA^2= 1.0000E-13
BELOW DRHOMAX= 7.0000E-03 MAX. BETA^2= 1.0000E-14
BELOW DRHOMAX= 4.0000E-03 MAX. BETA^2= 1.0000E-15
BELOW DRHOMAX= 2.0000E-03 MAX. BETA^2= 1.0000E-16
BELOW DRHOMAX= 1.2000E-03 MAX. BETA^2= 1.0000E-17
ANDERSON MIXING PARAMETER: 2.0000E-01
BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01
BROYDEN CUTOFF [ECUTBROY] EQUAL TO THE DENSITY CUTOFF
BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS
BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS
BROYDEN MIXING W02 1.0000E-02
ALEXANDER MIXING: 0.9000
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 4964/ 15296 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 Cs 16.400493 5.460917 -0.000089 3
2 Cs 9.840283 3.276556 -0.000042 3
3 Cs 10.570755 8.378151 -4.609590 3
4 Cs 4.010547 6.193783 -4.609552 3
5 Cs 4.741018 11.295387 -9.219092 3
6 Cs -1.819188 9.111010 -9.219062 3
7 Cs 11.494056 5.605470 6.296703 3
8 Cs 4.933844 3.421109 6.296748 3
9 Cs 5.664310 8.522700 1.687195 3
10 Cs -0.895898 6.338332 1.687232 3
11 Cs -0.165434 11.439919 -2.922310 3
12 Cs -6.725639 9.255543 -2.922280 3
13 Cs 6.587621 5.750013 12.593497 3
14 Cs 0.027410 3.565652 12.593542 3
15 Cs 0.757867 8.667238 7.983983 3
16 Cs -5.802341 6.482869 7.984020 3
17 Cs -5.071881 11.584444 3.374474 3
18 Cs -11.632087 9.400066 3.374504 3
19 Cs 14.016275 -1.969591 -1.687293 3
20 Cs 7.456067 -4.153954 -1.687236 3
21 Cs 8.186548 0.947641 -6.296798 3
22 Cs 1.626342 -1.236731 -6.296747 3
23 Cs 2.356821 3.864875 -10.906312 3
24 Cs -4.203384 1.680496 -10.906270 3
25 Cs 9.109838 -1.825035 4.609488 3
26 Cs 2.549628 -4.009400 4.609544 3
27 Cs 3.280101 1.092192 -0.000023 3
28 Cs -3.280105 -1.092180 0.000026 3
29 Cs -2.549632 4.009411 -4.609541 3
30 Cs -9.109836 1.825031 -4.609499 3
31 Cs 4.203403 -1.680490 10.906270 3
32 Cs -2.356808 -3.864854 10.906327 3
33 Cs -1.626342 1.236733 6.296754 3
34 Cs -8.186550 -0.947639 6.296803 3
35 Cs -7.456080 4.153937 1.687232 3
36 Cs -14.016285 1.969557 1.687274 3
37 Cs 11.632059 -9.400100 -3.374499 3
38 Cs 5.071849 -11.584466 -3.374431 3
39 Cs 5.802341 -6.482871 -7.984003 3
40 Cs -0.757865 -8.667245 -7.983943 3
41 Cs -0.027376 -3.565637 -12.593531 3
42 Cs -6.587579 -5.750019 -12.593478 3
43 Cs 6.725618 -9.255542 2.922270 3
44 Cs 0.165410 -11.439908 2.922338 3
45 Cs 0.895895 -6.338317 -1.687240 3
46 Cs -5.664312 -8.522691 -1.687179 3
47 Cs -4.933829 -3.421098 -6.296771 3
48 Cs -11.494033 -5.605479 -6.296718 3
49 Cs 1.819183 -9.110993 9.219043 3
50 Cs -4.741028 -11.295359 9.219111 3
51 Cs -4.010550 -6.193773 4.609525 3
52 Cs -10.570757 -8.378147 4.609586 3
53 Cs -9.840278 -3.276569 -0.000009 3
54 Cs -16.400482 -5.460951 0.000043 3
****************************************************************
NUMBER OF STATES: 31
NUMBER OF ELECTRONS: 54.00000
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 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
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. KRYLOV BLOCK SIZE 31
****************************************************************
Atomic symbol : Cs
Atomic number : 55
Effective core charge : 1
Number of core states : 11
Number of valence states : 11
Electronic configuration (s,p,d,...): 1 0 0
Exchange-correlation functional : PADE
r(loc)
1.200000
r(0) h(i,j)^0
1.224737 0.611527 -0.092886 -0.071735
0.239830 0.185218
-0.294024
r(1) h(i,j)^1
1.280478 0.244893 -0.096043
0.227279
r(2) h(i,j)^2
1.107522 -0.542163
Please cite:
- S. Goedecker, M. Teter, and J. Hutter,
Phys. Rev. B 54, 1703 (1996)
- C. Hartwigsen, S. Goedecker, and J. Hutter,
Phys. Rev. B 58, 3641 (1998)
****************************************************************
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Cs 132.9050 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 45891 366511 80 2194 8750 15 1
1 45898 366490 80 2193 8751 16 1
G=0 COMPONENT ON PROCESSOR : 1
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 16468/ 25920 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 29364/ 38808 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: BODY CENTERED CUBIC
LATTICE CONSTANT(a.u.): 36.00991
CELL DIMENSION: 36.0099 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 23347.27291
LATTICE VECTOR A1(BOHR): 18.0050 18.0050 18.0050
LATTICE VECTOR A2(BOHR): -18.0050 18.0050 18.0050
LATTICE VECTOR A3(BOHR): -18.0050 -18.0050 18.0050
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0278 0.0000 0.0278
RECIP. LAT. VEC. B2(2Pi/BOHR): -0.0278 0.0278 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 -0.0278 0.0278
REAL SPACE MESH: 160 160 160
WAVEFUNCTION CUTOFF(RYDBERG): 60.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 240.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 91789
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 733001
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 366511
TROTTER FACTOR : 1.00000E-03
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 67556/ 77724 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 133416/ 143340 kBYTES ***
GENERATE ATOMIC BASIS SET
Cs SLATER ORBITALS
6S ALPHA= 0.5238 OCCUPATION= 1.00
INITIALIZATION TIME: 2.96 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 139408/ 327352 kBYTES ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 139628/ 504068 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 179172/ 543512 kBYTES ***
ATRHO| CHARGE(R-SPACE): 54.000000 (G-SPACE): 54.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Cs 16.400493 5.460917 -0.000089
2 Cs 9.840283 3.276556 -0.000042
3 Cs 10.570755 8.378151 -4.609590
4 Cs 4.010547 6.193783 -4.609552
5 Cs 4.741018 11.295387 -9.219092
6 Cs -1.819188 9.111010 -9.219062
7 Cs 11.494056 5.605470 6.296703
8 Cs 4.933844 3.421109 6.296748
9 Cs 5.664310 8.522700 1.687195
10 Cs -0.895898 6.338332 1.687232
11 Cs -0.165434 11.439919 -2.922310
12 Cs -6.725639 9.255543 -2.922280
13 Cs 6.587621 5.750013 12.593497
14 Cs 0.027410 3.565652 12.593542
15 Cs 0.757867 8.667238 7.983983
16 Cs -5.802341 6.482869 7.984020
17 Cs -5.071881 11.584444 3.374474
18 Cs -11.632087 9.400066 3.374504
19 Cs 14.016275 -1.969591 -1.687293
20 Cs 7.456067 -4.153954 -1.687236
21 Cs 8.186548 0.947641 -6.296798
22 Cs 1.626342 -1.236731 -6.296747
23 Cs 2.356821 3.864875 -10.906312
24 Cs -4.203384 1.680496 -10.906270
25 Cs 9.109838 -1.825035 4.609488
26 Cs 2.549628 -4.009400 4.609544
27 Cs 3.280101 1.092192 -0.000023
28 Cs -3.280105 -1.092180 0.000026
29 Cs -2.549632 4.009411 -4.609541
30 Cs -9.109836 1.825031 -4.609499
31 Cs 4.203403 -1.680490 10.906270
32 Cs -2.356808 -3.864854 10.906327
33 Cs -1.626342 1.236733 6.296754
34 Cs -8.186550 -0.947639 6.296803
35 Cs -7.456080 4.153937 1.687232
36 Cs -14.016285 1.969557 1.687274
37 Cs 11.632059 -9.400100 -3.374499
38 Cs 5.071849 -11.584466 -3.374431
39 Cs 5.802341 -6.482871 -7.984003
40 Cs -0.757865 -8.667245 -7.983943
41 Cs -0.027376 -3.565637 -12.593531
42 Cs -6.587579 -5.750019 -12.593478
43 Cs 6.725618 -9.255542 2.922270
44 Cs 0.165410 -11.439908 2.922338
45 Cs 0.895895 -6.338317 -1.687240
46 Cs -5.664312 -8.522691 -1.687179
47 Cs -4.933829 -3.421098 -6.296771
48 Cs -11.494033 -5.605479 -6.296718
49 Cs 1.819183 -9.110993 9.219043
50 Cs -4.741028 -11.295359 9.219111
51 Cs -4.010550 -6.193773 4.609525
52 Cs -10.570757 -8.378147 4.609586
53 Cs -9.840278 -3.276569 -0.000009
54 Cs -16.400482 -5.460951 0.000043
****************************************************************
*** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 339852/1051740 kBYTES ***
DEGREES OF FREEDOM FOR SYSTEM: 159
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 124.40 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 886600/1052532 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.21
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 4.103E-07 5.767E-08 6.00 60.73
EIGENVALUES(EV) AND OCCUPATION:
1 -2.7770183NC 2.000 2 -1.9338309NC 2.000
3 -1.8664546NC 2.000 4 -1.4044632NC 2.000
5 -1.1044782NC 2.000 6 -0.7583818NC 2.000
7 -0.6100937NC 2.000 8 -0.4160305NC 2.000
9 -0.3192897NC 2.000 10 -0.3045706NC 2.000
11 -0.2603319NC 2.000 12 0.3205746NC 2.000
13 0.3329071NC 2.000 14 0.4481947NC 2.000
15 0.4898875NC 2.000 16 0.5059723NC 2.000
17 0.7130737NC 2.000 18 0.8382490NC 2.000
19 0.8682399NC 2.000 20 0.9242133NC 2.000
21 1.3191005NC 2.000 22 1.4565792NC 2.000
23 1.6766022NC 2.000 24 1.7462038NC 1.999
25 1.7702418NC 1.999 26 2.1053972NC 1.955
27 2.1268911NC 1.942 28 2.6974908NC 0.086
29 2.8318038NC 0.019 30 3.5232452NC 0.000
31 5.2323051NC 0.000
CHEMICAL POTENTIAL = 2.4301138546 EV
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 54.000000
IN R-SPACE = 54.000000
(F+E2+X-V+O) TOTAL ENERGY = -8.88912976 A.U.
(F) ELECTRONIC FREE ENERGY = 0.43203109 A.U.
(E2=I-H-S+R) ELECTROSTATIC ENERGY = -11.58822547 A.U.
(S) ESELF = 17.95240262 A.U.
(R) ESR = 0.00000494 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -7.58254638 A.U.
(V) EXCHANGE-CORRELATION POTEN. = -9.84961100 A.U.
==------------------------------------------------------------==
== NFI= 1 ETOT= -8.889130 TCPU= 281.29 ==
== DRHOMAX= 5.938E-03 DETOT= 0.000E+00 THL= 0.000E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.19
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.428E-08 7.781E-09 6.00 60.74
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 2.48822E-05 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 2 ETOT= -7.736704 TCPU= 281.62 ==
== DRHOMAX= 5.164E-03 DETOT= 1.152E+00 THL=-1.778E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.19
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 3.196E-07 5.871E-08 6.00 60.72
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 8.32584E-04 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 3 ETOT= -7.785880 TCPU= 281.83 ==
== DRHOMAX= 4.992E-03 DETOT= -4.918E-02 THL= 3.778E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.27
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.081E-08 2.841E-09 6.00 60.61
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 4.93313E-02 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 4 ETOT= -8.027730 TCPU= 281.60 ==
== DRHOMAX= 4.285E-03 DETOT= -2.419E-01 THL=-9.427E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.20
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 3.622E-08 7.962E-09 6.00 60.58
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 1.07071E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 5 ETOT= -7.962335 TCPU= 281.61 ==
== DRHOMAX= 3.836E-03 DETOT= 6.540E-02 THL= 3.771E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.29
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 6.161E-09 5.685E-10 6.00 60.66
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 1.94390E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 6 ETOT= -8.037788 TCPU= 281.75 ==
== DRHOMAX= 3.024E-03 DETOT= -7.545E-02 THL= 1.768E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.22
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.765E-08 3.340E-09 6.00 60.65
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 2.12931E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 7 ETOT= -8.121276 TCPU= 281.72 ==
== DRHOMAX= 2.884E-03 DETOT= -8.349E-02 THL=-8.030E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.17
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 4.013E-09 3.671E-10 6.00 60.68
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 2.24432E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 8 ETOT= -8.189018 TCPU= 281.62 ==
== DRHOMAX= 2.171E-03 DETOT= -6.774E-02 THL=-7.566E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.19
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.416E-08 1.873E-09 6.00 60.68
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 2.32213E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 9 ETOT= -8.253643 TCPU= 281.63 ==
== DRHOMAX= 1.902E-03 DETOT= -6.463E-02 THL=-2.412E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.20
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 3.163E-09 2.062E-10 6.00 60.66
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 2.44899E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 10 ETOT= -8.311576 TCPU= 281.77 ==
== DRHOMAX= 1.551E-03 DETOT= -5.793E-02 THL=-4.386E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.22
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.181E-08 1.237E-09 6.00 60.70
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 2.59193E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 11 ETOT= -8.363297 TCPU= 281.63 ==
== DRHOMAX= 1.657E-03 DETOT= -5.172E-02 THL= 3.332E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.24
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.834E-09 1.347E-10 6.00 60.58
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 2.85552E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 12 ETOT= -8.409603 TCPU= 281.67 ==
== DRHOMAX= 1.676E-03 DETOT= -4.631E-02 THL= 1.118E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.30
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.151E-08 7.932E-10 6.00 60.59
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.16691E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 13 ETOT= -8.451736 TCPU= 281.83 ==
== DRHOMAX= 2.069E-03 DETOT= -4.213E-02 THL= 2.356E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.26
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.492E-09 9.467E-11 6.00 60.74
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.58454E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 14 ETOT= -8.490444 TCPU= 281.86 ==
== DRHOMAX= 2.335E-03 DETOT= -3.871E-02 THL= 3.968E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.28
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.137E-08 5.354E-10 6.00 60.62
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.91953E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 15 ETOT= -8.525152 TCPU= 281.86 ==
== DRHOMAX= 2.264E-03 DETOT= -3.471E-02 THL= 8.314E-02 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.26
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.091E-09 6.708E-11 6.00 60.71
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 4.24136E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 16 ETOT= -8.557390 TCPU= 281.76 ==
== DRHOMAX= 2.010E-03 DETOT= -3.224E-02 THL=-1.517E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.23
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.040E-08 4.825E-10 6.00 60.78
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 4.36053E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 17 ETOT= -8.588339 TCPU= 281.87 ==
== DRHOMAX= 1.807E-03 DETOT= -3.095E-02 THL=-4.871E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.29
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.029E-09 5.214E-11 6.00 61.12
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 4.81953E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 18 ETOT= -8.617330 TCPU= 282.24 ==
== DRHOMAX= 1.516E-03 DETOT= -2.899E-02 THL=-1.225E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.23
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 9.736E-09 3.594E-10 6.00 60.68
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 4.62900E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 19 ETOT= -8.645102 TCPU= 281.72 ==
== DRHOMAX= 1.501E-03 DETOT= -2.777E-02 THL= 9.787E-02 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.27
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.977E-09 3.343E-11 6.00 60.72
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 4.42675E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 20 ETOT= -8.670986 TCPU= 281.86 ==
== DRHOMAX= 1.552E-03 DETOT= -2.588E-02 THL= 6.946E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.23
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 8.295E-09 2.381E-10 6.00 60.95
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 4.24542E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 21 ETOT= -8.695754 TCPU= 282.00 ==
== DRHOMAX= 2.026E-03 DETOT= -2.477E-02 THL= 2.329E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.19
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.481E-09 2.433E-11 6.00 60.78
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 4.18243E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 22 ETOT= -8.719105 TCPU= 281.80 ==
== DRHOMAX= 2.312E-03 DETOT= -2.335E-02 THL= 2.759E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.24
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 7.510E-09 1.491E-10 6.00 60.84
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.86891E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 23 ETOT= -8.741565 TCPU= 281.84 ==
== DRHOMAX= 2.293E-03 DETOT= -2.246E-02 THL=-1.366E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.27
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.544E-09 1.831E-11 6.00 60.90
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.55939E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 24 ETOT= -8.762795 TCPU= 282.05 ==
== DRHOMAX= 1.381E-03 DETOT= -2.123E-02 THL=-3.359E-02 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.26
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.489E-09 1.117E-10 6.00 60.96
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.54569E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 25 ETOT= -8.782969 TCPU= 282.12 ==
== DRHOMAX= 1.669E-03 DETOT= -2.017E-02 THL= 7.401E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.30
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.407E-09 1.354E-11 6.00 60.95
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.47250E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 26 ETOT= -8.802076 TCPU= 282.20 ==
== DRHOMAX= 1.783E-03 DETOT= -1.911E-02 THL= 3.832E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.21
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 4.856E-09 7.707E-11 6.00 60.83
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.40926E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 27 ETOT= -8.820051 TCPU= 281.89 ==
== DRHOMAX= 2.153E-03 DETOT= -1.797E-02 THL= 2.987E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.26
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.364E-09 1.053E-11 6.00 60.84
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.42064E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 28 ETOT= -8.837325 TCPU= 282.02 ==
== DRHOMAX= 2.337E-03 DETOT= -1.727E-02 THL= 1.485E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.22
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 3.863E-09 5.366E-11 6.00 60.80
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.26862E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 29 ETOT= -8.853011 TCPU= 281.91 ==
== DRHOMAX= 2.292E-03 DETOT= -1.569E-02 THL= 1.586E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.27
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.320E-09 8.982E-12 6.00 60.87
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.25042E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 30 ETOT= -8.868291 TCPU= 282.06 ==
== DRHOMAX= 2.465E-03 DETOT= -1.528E-02 THL= 6.326E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.26
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 3.665E-09 4.066E-11 6.00 60.85
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.16904E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 31 ETOT= -8.882832 TCPU= 281.87 ==
== DRHOMAX= 2.368E-03 DETOT= -1.454E-02 THL= 2.415E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.22
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.340E-09 9.076E-12 6.00 60.81
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.14367E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 32 ETOT= -8.896719 TCPU= 281.83 ==
== DRHOMAX= 2.242E-03 DETOT= -1.389E-02 THL=-5.788E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.26
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 3.486E-09 9.057E-11 6.00 60.94
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.16421E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 33 ETOT= -8.910320 TCPU= 282.14 ==
== DRHOMAX= 1.521E-03 DETOT= -1.360E-02 THL= 2.605E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.26
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.366E-09 5.955E-12 6.00 60.94
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.16483E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 34 ETOT= -8.923200 TCPU= 281.88 ==
== DRHOMAX= 1.547E-03 DETOT= -1.288E-02 THL= 1.332E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.26
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 3.228E-09 4.070E-11 6.00 60.80
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.15189E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 35 ETOT= -8.935306 TCPU= 281.82 ==
== DRHOMAX= 1.715E-03 DETOT= -1.211E-02 THL= 3.715E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.30
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.368E-09 3.709E-12 6.00 60.76
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.18849E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 36 ETOT= -8.946499 TCPU= 281.88 ==
== DRHOMAX= 2.225E-03 DETOT= -1.119E-02 THL= 2.104E+00 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.28
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.952E-09 1.899E-11 6.00 60.86
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.12727E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 37 ETOT= -8.957198 TCPU= 281.92 ==
== DRHOMAX= 1.398E-03 DETOT= -1.070E-02 THL=-5.871E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 12.29
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.395E-09 7.039E-12 6.00 60.78
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| THE NUMBER OF STATES IS TOO SMALL !!
!! F( 31, 1) = 3.07596E-01 !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
==------------------------------------------------------------==
== NFI= 38 ETOT= -8.967467 TCPU= 281.74 ==
== DRHOMAX= 1.082E-03 DETOT= -1.027E-02 THL= 1.855E-01 ==
==------------------------------------------------------------==
<<<<<<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
FRIESNER| EIGENVECTOR 1 IS VERY BAD!
FRIESNER| EIGENVECTOR 2 IS VERY BAD!
FRIESNER| EIGENVECTOR 3 IS VERY BAD!
FRIESNER| EIGENVECTOR 4 IS VERY BAD!
FRIESNER| EIGENVECTOR 5 IS VERY BAD!
FRIESNER| EIGENVECTOR 6 IS VERY BAD!
FRIESNER| EIGENVECTOR 7 IS VERY BAD!
FRIESNER| EIGENVECTOR 8 IS VERY BAD!
FRIESNER| EIGENVECTOR 9 IS VERY BAD!
FRIESNER| EIGENVECTOR 10 IS VERY BAD!
FRIESNER| EIGENVECTOR 11 IS VERY BAD!
FRIESNER| EIGENVECTOR 12 IS VERY BAD!
FRIESNER| EIGENVECTOR 13 IS VERY BAD!
FRIESNER| EIGENVECTOR 14 IS VERY BAD!
FRIESNER| EIGENVECTOR 15 IS VERY BAD!
FRIESNER| EIGENVECTOR 16 IS VERY BAD!
FRIESNER| EIGENVECTOR 17 IS VERY BAD!
FRIESNER| EIGENVECTOR 18 IS VERY BAD!
FRIESNER| EIGENVECTOR 19 IS VERY BAD!
FRIESNER| EIGENVECTOR 20 IS VERY BAD!
FRIESNER| EIGENVECTOR 21 IS VERY BAD!
FRIESNER| EIGENVECTOR 22 IS VERY BAD!
FRIESNER| EIGENVECTOR 23 IS VERY BAD!
FRIESNER| EIGENVECTOR 24 IS VERY BAD!
FRIESNER| EIGENVECTOR 25 IS VERY BAD!
FRIESNER| EIGENVECTOR 26 IS VERY BAD!
FRIESNER| EIGENVECTOR 27 IS VERY BAD!
FRIESNER| EIGENVECTOR 28 IS VERY BAD!
FRIESNER| EIGENVECTOR 29 IS VERY BAD!
FRIESNER| EIGENVECTOR 30 IS VERY BAD!
FRIESNER| EIGENVECTOR 31 IS VERY BAD!
FRIESNER| EIGENVECTOR 1 IS VERY BAD!
FRIESNER| EIGENVECTOR 2 IS VERY BAD!
FRIESNER| EIGENVECTOR 3 IS VERY BAD!
FRIESNER| EIGENVECTOR 4 IS VERY BAD!
FRIESNER| EIGENVECTOR 5 IS VERY BAD!
FRIESNER| EIGENVECTOR 6 IS VERY BAD!
FRIESNER| EIGENVECTOR 7 IS VERY BAD!
FRIESNER| EIGENVECTOR 8 IS VERY BAD!
FRIESNER| EIGENVECTOR 9 IS VERY BAD!
FRIESNER| EIGENVECTOR 10 IS VERY BAD!
FRIESNER| EIGENVECTOR 11 IS VERY BAD!
FRIESNER| EIGENVECTOR 12 IS VERY BAD!
FRIESNER| EIGENVECTOR 13 IS VERY BAD!
FRIESNER| EIGENVECTOR 14 IS VERY BAD!
FRIESNER| EIGENVECTOR 15 IS VERY BAD!
FRIESNER| EIGENVECTOR 16 IS VERY BAD!
FRIESNER| EIGENVECTOR 17 IS VERY BAD!
FRIESNER| EIGENVECTOR 18 IS VERY BAD!
FRIESNER| EIGENVECTOR 19 IS VERY BAD!
FRIESNER| EIGENVECTOR 20 IS VERY BAD!
FRIESNER| EIGENVECTOR 21 IS VERY BAD!
FRIESNER| EIGENVECTOR 22 IS VERY BAD!
FRIESNER| EIGENVECTOR 23 IS VERY BAD!
FRIESNER| EIGENVECTOR 24 IS VERY BAD!
FRIESNER| EIGENVECTOR 25 IS VERY BAD!
FRIESNER| EIGENVECTOR 26 IS VERY BAD!
FRIESNER| EIGENVECTOR 27 IS VERY BAD!
FRIESNER| EIGENVECTOR 28 IS VERY BAD!
FRIESNER| EIGENVECTOR 29 IS VERY BAD!
FRIESNER| EIGENVECTOR 30 IS VERY BAD!
FRIESNER| EIGENVECTOR 31 IS VERY BAD!
FRIESNER| EIGENVECTOR 1 IS VERY BAD!
FRIESNER| EIGENVECTOR 2 IS VERY BAD!
FRIESNER| EIGENVECTOR 3 IS VERY BAD!
FRIESNER| EIGENVECTOR 4 IS VERY BAD!
FRIESNER| EIGENVECTOR 5 IS VERY BAD!
FRIESNER| EIGENVECTOR 6 IS VERY BAD!
FRIESNER| EIGENVECTOR 7 IS VERY BAD!
FRIESNER| EIGENVECTOR 8 IS VERY BAD!
FRIESNER| EIGENVECTOR 9 IS VERY BAD!
FRIESNER| EIGENVECTOR 10 IS VERY BAD!
FRIESNER| EIGENVECTOR 11 IS VERY BAD!
FRIESNER| EIGENVECTOR 12 IS VERY BAD!
FRIESNER| EIGENVECTOR 13 IS VERY BAD!
FRIESNER| EIGENVECTOR 14 IS VERY BAD!
FRIESNER| EIGENVECTOR 15 IS VERY BAD!
FRIESNER| EIGENVECTOR 16 IS VERY BAD!
FRIESNER| EIGENVECTOR 17 IS VERY BAD!
FRIESNER| EIGENVECTOR 18 IS VERY BAD!
FRIESNER| EIGENVECTOR 19 IS VERY BAD!
FRIESNER| EIGENVECTOR 20 IS VERY BAD!
FRIESNER| EIGENVECTOR 21 IS VERY BAD!
FRIESNER| EIGENVECTOR 22 IS VERY BAD!
FRIESNER| EIGENVECTOR 23 IS VERY BAD!
FRIESNER| EIGENVECTOR 24 IS VERY BAD!
FRIESNER| EIGENVECTOR 25 IS VERY BAD!
FRIESNER| EIGENVECTOR 26 IS VERY BAD!
FRIESNER| EIGENVECTOR 27 IS VERY BAD!
FRIESNER| EIGENVECTOR 28 IS VERY BAD!
FRIESNER| EIGENVECTOR 29 IS VERY BAD!
FRIESNER| EIGENVECTOR 30 IS VERY BAD!
FRIESNER| EIGENVECTOR 31 IS VERY BAD!
FRIESNER| EIGENVECTOR 1 IS VERY BAD!
FRIESNER| EIGENVECTOR 2 IS VERY BAD!
FRIESNER| EIGENVECTOR 3 IS VERY BAD!
FRIESNER| EIGENVECTOR 4 IS VERY BAD!
FRIESNER| EIGENVECTOR 5 IS VERY BAD!
FRIESNER| EIGENVECTOR 6 IS VERY BAD!
FRIESNER| EIGENVECTOR 7 IS VERY BAD!
FRIESNER| EIGENVECTOR 8 IS VERY BAD!
FRIESNER| EIGENVECTOR 9 IS VERY BAD!
FRIESNER| EIGENVECTOR 10 IS VERY BAD!
FRIESNER| EIGENVECTOR 11 IS VERY BAD!
FRIESNER| EIGENVECTOR 12 IS VERY BAD!
FRIESNER| EIGENVECTOR 13 IS VERY BAD!
FRIESNER| EIGENVECTOR 14 IS VERY BAD!
FRIESNER| EIGENVECTOR 15 IS VERY BAD!
FRIESNER| EIGENVECTOR 16 IS VERY BAD!
FRIESNER| EIGENVECTOR 17 IS VERY BAD!
FRIESNER| EIGENVECTOR 18 IS VERY BAD!
FRIESNER| EIGENVECTOR 19 IS VERY BAD!
FRIESNER| EIGENVECTOR 20 IS VERY BAD!
FRIESNER| EIGENVECTOR 21 IS VERY BAD!
FRIESNER| EIGENVECTOR 22 IS VERY BAD!
FRIESNER| EIGENVECTOR 23 IS VERY BAD!
FRIESNER| EIGENVECTOR 24 IS VERY BAD!
FRIESNER| EIGENVECTOR 25 IS VERY BAD!
FRIESNER| EIGENVECTOR 26 IS VERY BAD!
FRIESNER| EIGENVECTOR 27 IS VERY BAD!
FRIESNER| EIGENVECTOR 28 IS VERY BAD!
FRIESNER| EIGENVECTOR 29 IS VERY BAD!
FRIESNER| EIGENVECTOR 30 IS VERY BAD!
FRIESNER| EIGENVECTOR 31 IS VERY BAD!
1- I want to khow how can I apply the Kpoint for the input file. and how much should be applied.
In my previous calculation when the trajectory was made by CPMD the distances between the atoms was about 0.7 to 6 angstroms so the sphere diameter for Cesium is 4.72 So how it is possible to get a distance of 0.7 angstrom. Blease tell me if there would be any problem in my input file.
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