[CPMD-list] problem in wavefunction optimization
Matthias Krack
krack at phys.chem.ethz.ch
Thu Jun 16 11:56:24 CEST 2005
Hello,
you have sepcified a BCC cell with a lattice constant
of 36 au. Check the cell parameters and the coordinates
of the Cs atoms. The Cs Cs distance might be quite large.
Is that really the system you want to study?
A final remark. The Cs-q1 pseudopotential might be not
very reliable. I would recommend to use the semi-core
Cs-q9 pseudopotential as already suggested by Axel
which is still sufficiently soft (cheap).
regards,
Matthias
Dr. Matthias Krack
Research Group Parrinello
Department of Chemistry and Applied Biosciences
ETH Zurich
USI-Campus, via Giuseppe Buffi 13
CH-6904 Lugano
Phone: +41 (0)91 913 88 05 (direct)
+41 (0)91 913 88 00 (secretary)
Fax: +41 (0)91 913 88 17
E-Mail: krack at phys.chem.ethz.ch
URL: http://www.phys.chem.ethz.ch
On Wed, 15 Jun 2005, Younes Ansari wrote:
> 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
>
>
>
> ****** ****** **** **** ******
> ******* ******* ********** *******
> *** ** *** ** **** ** ** ***
> ** ** *** ** ** ** ** **
> ** ******* ** ** ** **
> *** ****** ** ** ** ***
> ******* ** ** ** *******
> ****** ** ** ** ******
>
> 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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