FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01411 0.00000 0.00333 0.00000 -0.01625 M= -1 0.00000 -0.01242 0.00000 -0.01530 0.00000 M= 0 0.00333 0.00000 0.09649 0.00000 0.00333 M= 1 0.00000 -0.01530 0.00000 -0.01242 0.00000 M= 2 -0.01625 0.00000 0.00333 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01060 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01060 0.00000 0.00000 0.00000 -0.01060 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01060 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441732E+00 0.116130E+00 0.130482E+00 0.327911E+00 0.274017E-01 3 3 3 1 0.523002E+00 0.645248E-01 -0.988731E-01 -0.318136E+00 0.175630E-01 2 2 2 2 0.145950E+00 -0.123302E+00 -0.671937E+00 -0.528777E+00 0.109299E+01 0 0 0 3 0.703422E+00 0.682209E+00 -0.603865E-01 -0.286025E+00 0.516344E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193773E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965387E-03 0 0 0 6 0.961377E+00 0.220108E+01 -0.253486E-01 -0.224451E+00 0.548117E-03 0 0 0 7 0.102830E+01 0.278145E+01 -0.210114E-01 -0.212413E+00 0.337760E-03 0 0 0 8 0.109048E+01 0.339838E+01 -0.178190E-01 -0.202233E+00 0.220621E-03 0 0 0 9 0.114891E+01 0.405031E+01 -0.153772E-01 -0.193444E+00 0.150654E-03 0 0 0 10 0.120425E+01 0.473574E+01 -0.134549E-01 -0.185740E+00 0.106581E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.196253E-01 -0.297583E-01 0.111435E-01 -0.124092E-01 0 2 0 1 -0.374418E-01 0.522705E-01 0.498772E-01 -0.420774E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95327 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04436 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33138 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07116 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21181 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354575E+00 -0.460328E+00 -0.162821E+00 -0.335948E+00 0.313915E-01 4 4 4 1 -0.526668E+00 0.141104E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468531E+00 0.343268E-01 -0.285418E+00 0.777795E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931913E-01 -0.346883E+00 0.134355E-01 0 0 0 4 0.894644E+00 0.129393E+01 -0.448955E-01 -0.281851E+00 0.187166E-02 0 0 0 5 0.100395E+01 0.196976E+01 -0.323426E-01 -0.256751E+00 0.797711E-03 0 0 0 6 0.109521E+01 0.268025E+01 -0.253213E-01 -0.239149E+00 0.423517E-03 0 0 0 7 0.117641E+01 0.343276E+01 -0.207018E-01 -0.225351E+00 0.251549E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426538E+00 -0.300567E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331956E-01 -0.641735E-01 0.215736E-01 -0.168577E-01 0 2 0 2 -0.902674E-01 0.173730E+00 0.391864E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07271 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06282 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51780 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13589 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2976.497 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.27273 0.00000 3451 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140883 -6.5140883 -6.5140721 -6.5140721 -6.5120011 -6.5120011 -6.5116794 -6.5116794 -6.5045850 -6.5045850 -6.5045243 -6.5045243 -5.7619324 -5.7619324 -3.3037141 -3.3037141 -3.2772414 -3.2772414 -3.2565343 -3.2565343 -1.5161985 -1.5161985 -1.5102935 -1.5102935 -1.5084748 -1.5084748 -1.5054383 -1.5054383 -1.5035799 -1.5035799 -1.5026333 -1.5026333 -1.5018100 -1.5018100 -1.5013730 -1.5013730 -1.4991117 -1.4991117 -1.4968893 -1.4968893 -0.2322594 -0.2322594 -0.1228188 -0.1228188 0.2469741 0.2469741 0.4192330 0.4192330 0.4923942 0.4923942 0.4941904 0.4941904 0.5132638 0.5132638 0.5146223 0.5146223 0.5465201 0.5465201 0.7223020 0.7223020 0.8499014 0.8499014 0.8814931 0.8814931 0.9661410 0.9661410 1.0265160 1.0265160 1.1609466 1.1609466 1.2462228 1.2462228 1.3265796 1.3265796 1.4401733 1.4401733 1.4564682 1.4564682 1.5209853 1.5209853 1.6529692 1.6529692 1.6627062 1.6627062 1.7657823 1.7657823 1.7840677 1.7840677 1.8537327 1.8537327 1.8918463 1.8918463 1.9074483 1.9074483 1.9437535 1.9437535 1.9825141 1.9825141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2951.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 1277.146 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.27273 0.02222 3452 MATRIX SIZE 722 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140896 -6.5140896 -6.5140697 -6.5140697 -6.5120002 -6.5120002 -6.5116763 -6.5116763 -6.5045823 -6.5045823 -6.5045223 -6.5045223 -5.7619320 -5.7619320 -3.3037197 -3.3037197 -3.2772402 -3.2772402 -3.2565336 -3.2565336 -1.5161241 -1.5161241 -1.5102468 -1.5102468 -1.5084808 -1.5084808 -1.5054231 -1.5054231 -1.5035655 -1.5035655 -1.5026088 -1.5026088 -1.5018114 -1.5018114 -1.5013920 -1.5013920 -1.4991045 -1.4991045 -1.4968495 -1.4968495 -0.2317643 -0.2317643 -0.1223215 -0.1223215 0.2474263 0.2474263 0.4191723 0.4191723 0.4904911 0.4904911 0.4956153 0.4956153 0.5110349 0.5110349 0.5174173 0.5174173 0.5466203 0.5466203 0.7224362 0.7224362 0.8493770 0.8493770 0.8764159 0.8764159 0.9596665 0.9596665 1.0274205 1.0274205 1.1687109 1.1687109 1.2468958 1.2468958 1.3301969 1.3301969 1.4324019 1.4324019 1.4528671 1.4528671 1.5316320 1.5316320 1.6325736 1.6325736 1.6768237 1.6768237 1.7487943 1.7487943 1.7973666 1.7973666 1.8580255 1.8580255 1.8906047 1.8906047 1.9096499 1.9096499 1.9497027 1.9497027 1.9825303 1.9825303 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4626.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.27273 0.04444 3453 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140841 -6.5140841 -6.5140761 -6.5140761 -6.5119982 -6.5119982 -6.5116729 -6.5116729 -6.5045793 -6.5045793 -6.5045204 -6.5045204 -5.7619309 -5.7619309 -3.3037367 -3.3037367 -3.2772380 -3.2772380 -3.2565311 -3.2565311 -1.5160534 -1.5160534 -1.5101068 -1.5101068 -1.5084853 -1.5084853 -1.5054021 -1.5054021 -1.5035324 -1.5035324 -1.5025863 -1.5025863 -1.5018542 -1.5018542 -1.5013880 -1.5013880 -1.4990666 -1.4990666 -1.4968372 -1.4968372 -0.2302805 -0.2302805 -0.1208305 -0.1208305 0.2487792 0.2487792 0.4189669 0.4189669 0.4876591 0.4876591 0.4969864 0.4969864 0.5090927 0.5090927 0.5210372 0.5210372 0.5469111 0.5469111 0.7228125 0.7228125 0.8457567 0.8457567 0.8647953 0.8647953 0.9424509 0.9424509 1.0296054 1.0296054 1.1892626 1.1892626 1.2486113 1.2486113 1.3388481 1.3388481 1.4129544 1.4129544 1.4528170 1.4528170 1.5457064 1.5457064 1.6108592 1.6108592 1.6809892 1.6809892 1.7297112 1.7297112 1.8100469 1.8100469 1.8658688 1.8658688 1.8964555 1.8964555 1.9137088 1.9137088 1.9619335 1.9619335 1.9832662 1.9832662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.27273 0.06667 3454 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140871 -6.5140871 -6.5140786 -6.5140786 -6.5119968 -6.5119968 -6.5116725 -6.5116725 -6.5045782 -6.5045782 -6.5045189 -6.5045189 -5.7619293 -5.7619293 -3.3037656 -3.3037656 -3.2772354 -3.2772354 -3.2565286 -3.2565286 -1.5158926 -1.5158926 -1.5099005 -1.5099005 -1.5085422 -1.5085422 -1.5054589 -1.5054589 -1.5034811 -1.5034811 -1.5025608 -1.5025608 -1.5018942 -1.5018942 -1.5014358 -1.5014358 -1.4990496 -1.4990496 -1.4968150 -1.4968150 -0.2278112 -0.2278112 -0.1183493 -0.1183493 0.2510163 0.2510163 0.4185465 0.4185465 0.4847379 0.4847379 0.4973407 0.4973407 0.5082994 0.5082994 0.5245471 0.5245471 0.5473712 0.5473712 0.7233459 0.7233459 0.8310236 0.8310236 0.8580317 0.8580317 0.9186487 0.9186487 1.0321989 1.0321989 1.2158041 1.2158041 1.2519633 1.2519633 1.3433483 1.3433483 1.4004491 1.4004491 1.4567237 1.4567237 1.5392675 1.5392675 1.6017459 1.6017459 1.6699170 1.6699170 1.7225977 1.7225977 1.8171242 1.8171242 1.8716509 1.8716509 1.9079024 1.9079024 1.9230071 1.9230071 1.9722878 1.9722878 1.9882490 1.9882490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.08889 3455 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140890 -6.5140890 -6.5140806 -6.5140806 -6.5119936 -6.5119936 -6.5116683 -6.5116683 -6.5045730 -6.5045730 -6.5045173 -6.5045173 -5.7619270 -5.7619270 -3.3038049 -3.3038049 -3.2772310 -3.2772310 -3.2565247 -3.2565247 -1.5156241 -1.5156241 -1.5095743 -1.5095743 -1.5086106 -1.5086106 -1.5055018 -1.5055018 -1.5033750 -1.5033750 -1.5024896 -1.5024896 -1.5019529 -1.5019529 -1.5015012 -1.5015012 -1.4990177 -1.4990177 -1.4967837 -1.4967837 -0.2243620 -0.2243620 -0.1148832 -0.1148832 0.2541125 0.2541125 0.4178039 0.4178039 0.4819945 0.4819945 0.4965063 0.4965063 0.5087397 0.5087397 0.5274799 0.5274799 0.5479446 0.5479446 0.7238421 0.7238421 0.8079134 0.8079134 0.8563929 0.8563929 0.8919533 0.8919533 1.0346956 1.0346956 1.2320275 1.2320275 1.2665425 1.2665425 1.3352458 1.3352458 1.4047317 1.4047317 1.4652566 1.4652566 1.5172101 1.5172101 1.5921560 1.5921560 1.6522874 1.6522874 1.7322031 1.7322031 1.8175626 1.8175626 1.8746661 1.8746661 1.9129690 1.9129690 1.9404375 1.9404375 1.9810245 1.9810245 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.11111 3456 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140868 -6.5140868 -6.5119946 -6.5119946 -6.5116681 -6.5116681 -6.5045720 -6.5045720 -6.5045171 -6.5045171 -5.7619242 -5.7619242 -3.3038545 -3.3038545 -3.2772265 -3.2772265 -3.2565206 -3.2565206 -1.5152897 -1.5152897 -1.5092270 -1.5092270 -1.5087732 -1.5087732 -1.5055803 -1.5055803 -1.5033011 -1.5033011 -1.5024422 -1.5024422 -1.5019959 -1.5019959 -1.5016213 -1.5016213 -1.4989999 -1.4989999 -1.4968057 -1.4968057 -0.2199415 -0.2199415 -0.1104411 -0.1104411 0.2580275 0.2580275 0.4166067 0.4166067 0.4795957 0.4795957 0.4947663 0.4947663 0.5099435 0.5099435 0.5293562 0.5293562 0.5484894 0.5484894 0.7237811 0.7237811 0.7837400 0.7837400 0.8509639 0.8509639 0.8691505 0.8691505 1.0368614 1.0368614 1.2277771 1.2277771 1.2917983 1.2917983 1.3305682 1.3305682 1.4102157 1.4102157 1.4756215 1.4756215 1.5014550 1.5014550 1.5734993 1.5734993 1.6301491 1.6301491 1.7579309 1.7579309 1.8099844 1.8099844 1.8734917 1.8734917 1.9134609 1.9134609 1.9642234 1.9642234 1.9862590 1.9862590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.13333 3457 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141018 -6.5141018 -6.5140939 -6.5140939 -6.5119908 -6.5119908 -6.5116692 -6.5116692 -6.5045716 -6.5045716 -6.5045177 -6.5045177 -5.7619209 -5.7619209 -3.3039139 -3.3039139 -3.2772211 -3.2772211 -3.2565162 -3.2565162 -1.5149847 -1.5149847 -1.5090326 -1.5090326 -1.5087101 -1.5087101 -1.5057152 -1.5057152 -1.5032455 -1.5032455 -1.5024419 -1.5024419 -1.5021033 -1.5021033 -1.5017436 -1.5017436 -1.4989878 -1.4989878 -1.4967854 -1.4967854 -0.2145614 -0.2145614 -0.1050341 -0.1050341 0.2627011 0.2627011 0.4148214 0.4148214 0.4775774 0.4775774 0.4924877 0.4924877 0.5112379 0.5112379 0.5298213 0.5298213 0.5487424 0.5487424 0.7217416 0.7217416 0.7627782 0.7627782 0.8284276 0.8284276 0.8641834 0.8641834 1.0385047 1.0385047 1.2131708 1.2131708 1.3006091 1.3006091 1.3495397 1.3495397 1.4047959 1.4047959 1.4713500 1.4713500 1.5120452 1.5120452 1.5584016 1.5584016 1.6046515 1.6046515 1.7866055 1.7866055 1.8000616 1.8000616 1.8720871 1.8720871 1.9120429 1.9120429 1.9849475 1.9849475 1.9956632 1.9956632 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.15556 3458 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5141102 -6.5141027 -6.5141027 -6.5119927 -6.5119927 -6.5116693 -6.5116693 -6.5045717 -6.5045717 -6.5045169 -6.5045169 -5.7619172 -5.7619172 -3.3039809 -3.3039809 -3.2772149 -3.2772149 -3.2565108 -3.2565108 -1.5146446 -1.5146446 -1.5091681 -1.5091681 -1.5082967 -1.5082967 -1.5058598 -1.5058598 -1.5031906 -1.5031906 -1.5025241 -1.5025241 -1.5020782 -1.5020782 -1.5019087 -1.5019087 -1.4989663 -1.4989663 -1.4968114 -1.4968114 -0.2082373 -0.2082373 -0.0986795 -0.0986795 0.2680472 0.2680472 0.4123310 0.4123310 0.4757498 0.4757498 0.4898935 0.4898935 0.5117358 0.5117358 0.5289222 0.5289222 0.5483509 0.5483509 0.7149208 0.7149208 0.7494402 0.7494402 0.8019067 0.8019067 0.8651206 0.8651206 1.0393245 1.0393245 1.1934867 1.1934867 1.3019406 1.3019406 1.3623640 1.3623640 1.4013835 1.4013835 1.4724037 1.4724037 1.5071634 1.5071634 1.5714001 1.5714001 1.5815441 1.5815441 1.7700508 1.7700508 1.8321271 1.8321271 1.8737420 1.8737420 1.9091259 1.9091259 1.9873845 1.9873845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.17778 3459 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141178 -6.5141178 -6.5141108 -6.5141108 -6.5119911 -6.5119911 -6.5116683 -6.5116683 -6.5045708 -6.5045708 -6.5045147 -6.5045147 -5.7619130 -5.7619130 -3.3040537 -3.3040537 -3.2772078 -3.2772078 -3.2565045 -3.2565045 -1.5142571 -1.5142571 -1.5093325 -1.5093325 -1.5078048 -1.5078048 -1.5059710 -1.5059710 -1.5031376 -1.5031376 -1.5026124 -1.5026124 -1.5021424 -1.5021424 -1.5019410 -1.5019410 -1.4989226 -1.4989226 -1.4968160 -1.4968160 -0.2009899 -0.2009899 -0.0913977 -0.0913977 0.2739366 0.2739366 0.4090459 0.4090459 0.4734862 0.4734862 0.4872357 0.4872357 0.5098479 0.5098479 0.5276058 0.5276058 0.5470873 0.5470873 0.7037812 0.7037812 0.7436847 0.7436847 0.7782131 0.7782131 0.8669908 0.8669908 1.0388368 1.0388368 1.1728154 1.1728154 1.3034329 1.3034329 1.3426809 1.3426809 1.4120047 1.4120047 1.4822939 1.4822939 1.4969751 1.4969751 1.5518840 1.5518840 1.6122393 1.6122393 1.7465918 1.7465918 1.8590799 1.8590799 1.8873746 1.8873746 1.9044065 1.9044065 1.9875403 1.9875403 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.20000 3460 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141268 -6.5141268 -6.5141138 -6.5141138 -6.5119878 -6.5119878 -6.5116672 -6.5116672 -6.5045659 -6.5045659 -6.5045116 -6.5045116 -5.7619085 -5.7619085 -3.3041315 -3.3041315 -3.2772002 -3.2772002 -3.2564967 -3.2564967 -1.5138583 -1.5138583 -1.5094944 -1.5094944 -1.5072253 -1.5072253 -1.5060935 -1.5060935 -1.5031010 -1.5031010 -1.5026621 -1.5026621 -1.5022072 -1.5022072 -1.5017848 -1.5017848 -1.4988658 -1.4988658 -1.4968154 -1.4968154 -0.1928466 -0.1928466 -0.0832184 -0.0832184 0.2801719 0.2801719 0.4049011 0.4049011 0.4694361 0.4694361 0.4848782 0.4848782 0.5044276 0.5044276 0.5269782 0.5269782 0.5451399 0.5451399 0.6930286 0.6930286 0.7380652 0.7380652 0.7622845 0.7622845 0.8690751 0.8690751 1.0364052 1.0364052 1.1540237 1.1540237 1.3010808 1.3010808 1.3181585 1.3181585 1.4097510 1.4097510 1.4714439 1.4714439 1.5179977 1.5179977 1.5388222 1.5388222 1.6484430 1.6484430 1.7276017 1.7276017 1.8643802 1.8643802 1.8953725 1.8953725 1.9217011 1.9217011 1.9883195 1.9883195 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.22222 3461 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141423 -6.5141423 -6.5141259 -6.5141259 -6.5119885 -6.5119885 -6.5116690 -6.5116690 -6.5045670 -6.5045670 -6.5045101 -6.5045101 -5.7619039 -5.7619039 -3.3042143 -3.3042143 -3.2771932 -3.2771932 -3.2564904 -3.2564904 -1.5135008 -1.5135008 -1.5097596 -1.5097596 -1.5068082 -1.5068082 -1.5061846 -1.5061846 -1.5032336 -1.5032336 -1.5027449 -1.5027449 -1.5023504 -1.5023504 -1.5016348 -1.5016348 -1.4988504 -1.4988504 -1.4968327 -1.4968327 -0.1838430 -0.1838430 -0.0741810 -0.0741810 0.2864295 0.2864295 0.3998461 0.3998461 0.4618180 0.4618180 0.4825862 0.4825862 0.4974570 0.4974570 0.5260917 0.5260917 0.5433745 0.5433745 0.6844609 0.6844609 0.7277080 0.7277080 0.7579458 0.7579458 0.8710197 0.8710197 1.0315079 1.0315079 1.1388483 1.1388483 1.2791198 1.2791198 1.3097260 1.3097260 1.3984505 1.3984505 1.4560799 1.4560799 1.5130595 1.5130595 1.5699841 1.5699841 1.6644502 1.6644502 1.7332292 1.7332292 1.8620003 1.8620003 1.8844862 1.8844862 1.9502269 1.9502269 1.9951914 1.9951914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.24444 3462 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141497 -6.5141497 -6.5141366 -6.5141366 -6.5119868 -6.5119868 -6.5116650 -6.5116650 -6.5045648 -6.5045648 -6.5045076 -6.5045076 -5.7618991 -5.7618991 -3.3042983 -3.3042983 -3.2771849 -3.2771849 -3.2564834 -3.2564834 -1.5130431 -1.5130431 -1.5099876 -1.5099876 -1.5066862 -1.5066862 -1.5058678 -1.5058678 -1.5033843 -1.5033843 -1.5028372 -1.5028372 -1.5023906 -1.5023906 -1.5013866 -1.5013866 -1.4988402 -1.4988402 -1.4968175 -1.4968175 -0.1740250 -0.1740250 -0.0643374 -0.0643374 0.2921852 0.2921852 0.3939091 0.3939091 0.4497740 0.4497740 0.4787800 0.4787800 0.4928112 0.4928112 0.5231193 0.5231193 0.5431518 0.5431518 0.6773695 0.6773695 0.7189472 0.7189472 0.7593105 0.7593105 0.8725065 0.8725065 1.0243398 1.0243398 1.1277856 1.1277856 1.2505383 1.2505383 1.3034589 1.3034589 1.3868820 1.3868820 1.4377659 1.4377659 1.5097073 1.5097073 1.5995785 1.5995785 1.6643185 1.6643185 1.7682047 1.7682047 1.8542573 1.8542573 1.8717439 1.8717439 1.9616288 1.9616288 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.26667 3463 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141617 -6.5141617 -6.5141499 -6.5141499 -6.5119858 -6.5119858 -6.5116651 -6.5116651 -6.5045652 -6.5045652 -6.5045053 -6.5045053 -5.7618943 -5.7618943 -3.3043836 -3.3043836 -3.2771770 -3.2771770 -3.2564765 -3.2564765 -1.5126789 -1.5126789 -1.5102130 -1.5102130 -1.5068109 -1.5068109 -1.5053820 -1.5053820 -1.5035379 -1.5035379 -1.5030513 -1.5030513 -1.5023869 -1.5023869 -1.5011544 -1.5011544 -1.4988023 -1.4988023 -1.4968309 -1.4968309 -0.1634552 -0.1634552 -0.0537590 -0.0537590 0.2965493 0.2965493 0.3872699 0.3872699 0.4344330 0.4344330 0.4728497 0.4728497 0.4914587 0.4914587 0.5179568 0.5179568 0.5446860 0.5446860 0.6710952 0.6710952 0.7153431 0.7153431 0.7623917 0.7623917 0.8732166 0.8732166 1.0161191 1.0161191 1.1198096 1.1198096 1.2228327 1.2228327 1.2914556 1.2914556 1.3770669 1.3770669 1.4214081 1.4214081 1.5113973 1.5113973 1.5965306 1.5965306 1.6913678 1.6913678 1.8043729 1.8043729 1.8455582 1.8455582 1.8593723 1.8593723 1.9663437 1.9663437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.27273 0.28889 3464 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141714 -6.5141714 -6.5141542 -6.5141542 -6.5119863 -6.5119863 -6.5116660 -6.5116660 -6.5045658 -6.5045658 -6.5045064 -6.5045064 -5.7618896 -5.7618896 -3.3044674 -3.3044674 -3.2771694 -3.2771694 -3.2564699 -3.2564699 -1.5123248 -1.5123248 -1.5104202 -1.5104202 -1.5069670 -1.5069670 -1.5047478 -1.5047478 -1.5036944 -1.5036944 -1.5032554 -1.5032554 -1.5023635 -1.5023635 -1.5008992 -1.5008992 -1.4987834 -1.4987834 -1.4968881 -1.4968881 -0.1522144 -0.1522144 -0.0425413 -0.0425413 0.2981449 0.2981449 0.3803255 0.3803255 0.4181876 0.4181876 0.4659374 0.4659374 0.4914581 0.4914581 0.5120860 0.5120860 0.5471557 0.5471557 0.6660164 0.6660164 0.7161388 0.7161388 0.7660225 0.7660225 0.8729453 0.8729453 1.0086497 1.0086497 1.1127195 1.1127195 1.1976722 1.1976722 1.2749479 1.2749479 1.3638085 1.3638085 1.4143404 1.4143404 1.5153571 1.5153571 1.5767390 1.5767390 1.7345201 1.7345201 1.8070689 1.8070689 1.8386855 1.8386855 1.8740320 1.8740320 1.9732355 1.9732355 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.31111 3465 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141788 -6.5141788 -6.5141578 -6.5141578 -6.5119785 -6.5119785 -6.5116633 -6.5116633 -6.5045634 -6.5045634 -6.5045009 -6.5045009 -5.7618849 -5.7618849 -3.3045475 -3.3045475 -3.2771611 -3.2771611 -3.2564627 -3.2564627 -1.5120073 -1.5120073 -1.5105052 -1.5105052 -1.5070757 -1.5070757 -1.5043401 -1.5043401 -1.5036977 -1.5036977 -1.5033442 -1.5033442 -1.5022704 -1.5022704 -1.5006145 -1.5006145 -1.4987203 -1.4987203 -1.4968432 -1.4968432 -0.1404121 -0.1404121 -0.0308192 -0.0308192 0.2953957 0.2953957 0.3727072 0.3727072 0.4041934 0.4041934 0.4588129 0.4588129 0.4914052 0.4914052 0.5069789 0.5069789 0.5499125 0.5499125 0.6625822 0.6625822 0.7195508 0.7195508 0.7697489 0.7697489 0.8717887 0.8717887 1.0034943 1.0034943 1.1038470 1.1038470 1.1762981 1.1762981 1.2569066 1.2569066 1.3457831 1.3457831 1.4170465 1.4170465 1.5183607 1.5183607 1.5568443 1.5568443 1.7704498 1.7704498 1.7969202 1.7969202 1.8246794 1.8246794 1.9123497 1.9123497 1.9851899 1.9851899 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.33333 3466 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141865 -6.5141865 -6.5141618 -6.5141618 -6.5119763 -6.5119763 -6.5116624 -6.5116624 -6.5045623 -6.5045623 -6.5044980 -6.5044980 -5.7618807 -5.7618807 -3.3046236 -3.3046236 -3.2771543 -3.2771543 -3.2564562 -3.2564562 -1.5117243 -1.5117243 -1.5106329 -1.5106329 -1.5072146 -1.5072146 -1.5042205 -1.5042205 -1.5036983 -1.5036983 -1.5031774 -1.5031774 -1.5021802 -1.5021802 -1.5003353 -1.5003353 -1.4986702 -1.4986702 -1.4968586 -1.4968586 -0.1281958 -0.1281958 -0.0187763 -0.0187763 0.2876710 0.2876710 0.3614219 0.3614219 0.3970938 0.3970938 0.4520471 0.4520471 0.4903768 0.4903768 0.5035823 0.5035823 0.5525869 0.5525869 0.6607686 0.6607686 0.7239333 0.7239333 0.7734461 0.7734461 0.8702433 0.8702433 1.0014117 1.0014117 1.0912893 1.0912893 1.1591617 1.1591617 1.2396395 1.2396395 1.3271175 1.3271175 1.4242547 1.4242547 1.5127788 1.5127788 1.5476720 1.5476720 1.7587757 1.7587757 1.7964930 1.7964930 1.8433287 1.8433287 1.9450719 1.9450719 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.35556 3467 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142051 -6.5142051 -6.5141733 -6.5141733 -6.5119770 -6.5119770 -6.5116646 -6.5116646 -6.5045643 -6.5045643 -6.5044962 -6.5044962 -5.7618768 -5.7618768 -3.3046950 -3.3046950 -3.2771480 -3.2771480 -3.2564503 -3.2564503 -1.5115932 -1.5115932 -1.5107541 -1.5107541 -1.5074344 -1.5074344 -1.5043513 -1.5043513 -1.5038814 -1.5038814 -1.5028280 -1.5028280 -1.5021214 -1.5021214 -1.5001163 -1.5001163 -1.4986478 -1.4986478 -1.4968736 -1.4968736 -0.1157684 -0.1157684 -0.0066684 -0.0066684 0.2761329 0.2761329 0.3452519 0.3452519 0.3980628 0.3980628 0.4461123 0.4461123 0.4880780 0.4880780 0.5020148 0.5020148 0.5549650 0.5549650 0.6602327 0.6602327 0.7278015 0.7278015 0.7774738 0.7774738 0.8690178 0.8690178 1.0023351 1.0023351 1.0754808 1.0754808 1.1447925 1.1447925 1.2242476 1.2242476 1.3110235 1.3110235 1.4310464 1.4310464 1.4990922 1.4990922 1.5515651 1.5515651 1.7355917 1.7355917 1.7785943 1.7785943 1.8879590 1.8879590 1.9672708 1.9672708 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.209 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.37778 3468 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142089 -6.5142089 -6.5141764 -6.5141764 -6.5119761 -6.5119761 -6.5116647 -6.5116647 -6.5045644 -6.5045644 -6.5044938 -6.5044938 -5.7618732 -5.7618732 -3.3047575 -3.3047575 -3.2771422 -3.2771422 -3.2564451 -3.2564451 -1.5114905 -1.5114905 -1.5107385 -1.5107385 -1.5075710 -1.5075710 -1.5044597 -1.5044597 -1.5040243 -1.5040243 -1.5024610 -1.5024610 -1.5019620 -1.5019620 -1.4998373 -1.4998373 -1.4986182 -1.4986182 -1.4968851 -1.4968851 -0.1034045 -0.1034045 0.0051558 0.0051558 0.2629262 0.2629262 0.3266810 0.3266810 0.4037689 0.4037689 0.4412562 0.4412562 0.4850027 0.4850027 0.5014552 0.5014552 0.5569252 0.5569252 0.6606118 0.6606118 0.7298634 0.7298634 0.7826439 0.7826439 0.8685802 0.8685802 1.0056052 1.0056052 1.0586904 1.0586904 1.1310583 1.1310583 1.2104326 1.2104326 1.2998091 1.2998091 1.4307921 1.4307921 1.4913890 1.4913890 1.5602395 1.5602395 1.7112174 1.7112174 1.7593134 1.7593134 1.9321283 1.9321283 1.9836784 1.9836784 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.849 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.40000 3469 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142168 -6.5142168 -6.5141822 -6.5141822 -6.5119754 -6.5119754 -6.5116646 -6.5116646 -6.5045645 -6.5045645 -6.5044917 -6.5044917 -5.7618701 -5.7618701 -3.3048124 -3.3048124 -3.2771371 -3.2771371 -3.2564405 -3.2564405 -1.5115021 -1.5115021 -1.5106826 -1.5106826 -1.5076903 -1.5076903 -1.5045671 -1.5045671 -1.5041518 -1.5041518 -1.5022948 -1.5022948 -1.5017260 -1.5017260 -1.4996205 -1.4996205 -1.4985904 -1.4985904 -1.4968935 -1.4968935 -0.0914873 -0.0914873 0.0162291 0.0162291 0.2501248 0.2501248 0.3075521 0.3075521 0.4116432 0.4116432 0.4375694 0.4375694 0.4815641 0.4815641 0.5011621 0.5011621 0.5584081 0.5584081 0.6615164 0.6615164 0.7295277 0.7295277 0.7896283 0.7896283 0.8687288 0.8687288 1.0099873 1.0099873 1.0434744 1.0434744 1.1172744 1.1172744 1.1970242 1.1970242 1.2949250 1.2949250 1.4192889 1.4192889 1.4963829 1.4963829 1.5705535 1.5705535 1.6867117 1.6867117 1.7403372 1.7403372 1.9693337 1.9693337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.42222 3470 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142223 -6.5142223 -6.5141857 -6.5141857 -6.5119713 -6.5119713 -6.5116625 -6.5116625 -6.5045619 -6.5045619 -6.5044869 -6.5044869 -5.7618676 -5.7618676 -3.3048572 -3.3048572 -3.2771323 -3.2771323 -3.2564358 -3.2564358 -1.5115281 -1.5115281 -1.5105957 -1.5105957 -1.5077685 -1.5077685 -1.5046380 -1.5046380 -1.5042219 -1.5042219 -1.5021643 -1.5021643 -1.5014605 -1.5014605 -1.4994276 -1.4994276 -1.4985284 -1.4985284 -1.4968801 -1.4968801 -0.0805312 -0.0805312 0.0259768 0.0259768 0.2394479 0.2394479 0.2889914 0.2889914 0.4200045 0.4200045 0.4352908 0.4352908 0.4778358 0.4778358 0.5008199 0.5008199 0.5594289 0.5594289 0.6626556 0.6626556 0.7273103 0.7273103 0.7983199 0.7983199 0.8686635 0.8686635 1.0130515 1.0130515 1.0328418 1.0328418 1.1043335 1.1043335 1.1835036 1.1835036 1.2964389 1.2964389 1.4015930 1.4015930 1.5095559 1.5095559 1.5815059 1.5815059 1.6625689 1.6625689 1.7223977 1.7223977 1.9910294 1.9910294 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.517 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.44444 3471 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142285 -6.5142285 -6.5141912 -6.5141912 -6.5119712 -6.5119712 -6.5116611 -6.5116611 -6.5045613 -6.5045613 -6.5044821 -6.5044821 -5.7618656 -5.7618656 -3.3048924 -3.3048924 -3.2771285 -3.2771285 -3.2564321 -3.2564321 -1.5116154 -1.5116154 -1.5104968 -1.5104968 -1.5078736 -1.5078736 -1.5047115 -1.5047115 -1.5043100 -1.5043100 -1.5021176 -1.5021176 -1.5012440 -1.5012440 -1.4992772 -1.4992772 -1.4984878 -1.4984878 -1.4968590 -1.4968590 -0.0712067 -0.0712067 0.0337862 0.0337862 0.2322366 0.2322366 0.2719755 0.2719755 0.4263358 0.4263358 0.4359010 0.4359010 0.4737509 0.4737509 0.5003895 0.5003895 0.5600432 0.5600432 0.6637762 0.6637762 0.7243285 0.7243285 0.8078725 0.8078725 0.8674374 0.8674374 1.0114387 1.0114387 1.0298804 1.0298804 1.0938649 1.0938649 1.1706056 1.1706056 1.3032374 1.3032374 1.3823625 1.3823625 1.5263685 1.5263685 1.5922086 1.5922086 1.6392373 1.6392373 1.7061836 1.7061836 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.46667 3472 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142311 -6.5142311 -6.5141946 -6.5141946 -6.5119711 -6.5119711 -6.5116617 -6.5116617 -6.5045616 -6.5045616 -6.5044817 -6.5044817 -5.7618643 -5.7618643 -3.3049158 -3.3049158 -3.2771263 -3.2771263 -3.2564302 -3.2564302 -1.5116431 -1.5116431 -1.5104480 -1.5104480 -1.5079209 -1.5079209 -1.5047459 -1.5047459 -1.5043663 -1.5043663 -1.5020892 -1.5020892 -1.5010937 -1.5010937 -1.4991807 -1.4991807 -1.4984958 -1.4984958 -1.4968686 -1.4968686 -0.0643044 -0.0643044 0.0391619 0.0391619 0.2292262 0.2292262 0.2576859 0.2576859 0.4279170 0.4279170 0.4411324 0.4411324 0.4694121 0.4694121 0.4999701 0.4999701 0.5603645 0.5603645 0.6646643 0.6646643 0.7216852 0.7216852 0.8168455 0.8168455 0.8648046 0.8648046 1.0081985 1.0081985 1.0305345 1.0305345 1.0873678 1.0873678 1.1600064 1.1600064 1.3139482 1.3139482 1.3635290 1.3635290 1.5447050 1.5447050 1.6003875 1.6003875 1.6182488 1.6182488 1.6930396 1.6930396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27273 0.48889 3473 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142327 -6.5142327 -6.5141959 -6.5141959 -6.5119709 -6.5119709 -6.5116616 -6.5116616 -6.5045616 -6.5045616 -6.5044813 -6.5044813 -5.7618636 -5.7618636 -3.3049278 -3.3049278 -3.2771252 -3.2771252 -3.2564292 -3.2564292 -1.5116668 -1.5116668 -1.5104182 -1.5104182 -1.5079446 -1.5079446 -1.5047683 -1.5047683 -1.5043975 -1.5043975 -1.5020778 -1.5020778 -1.5010152 -1.5010152 -1.4991301 -1.4991301 -1.4984899 -1.4984899 -1.4968718 -1.4968718 -0.0606018 -0.0606018 0.0418652 0.0418652 0.2296374 0.2296374 0.2482750 0.2482750 0.4278746 0.4278746 0.4461833 0.4461833 0.4658239 0.4658239 0.4997040 0.4997040 0.5604928 0.5604928 0.6651561 0.6651561 0.7201651 0.7201651 0.8228372 0.8228372 0.8621565 0.8621565 1.0066356 1.0066356 1.0307271 1.0307271 1.0848241 1.0848241 1.1538270 1.1538270 1.3267961 1.3267961 1.3467079 1.3467079 1.5617406 1.5617406 1.5942575 1.5942575 1.6114854 1.6114854 1.6851621 1.6851621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.31818 0.00000 3474 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140877 -6.5140877 -6.5140710 -6.5140710 -6.5120054 -6.5120054 -6.5116764 -6.5116764 -6.5045822 -6.5045822 -6.5045288 -6.5045288 -5.7619324 -5.7619324 -3.3037140 -3.3037140 -3.2772410 -3.2772410 -3.2565346 -3.2565346 -1.5161917 -1.5161917 -1.5103179 -1.5103179 -1.5084689 -1.5084689 -1.5053959 -1.5053959 -1.5035625 -1.5035625 -1.5027221 -1.5027221 -1.5017419 -1.5017419 -1.5013989 -1.5013989 -1.4990835 -1.4990835 -1.4969414 -1.4969414 -0.2274430 -0.2274430 -0.1325068 -0.1325068 0.2652654 0.2652654 0.4155965 0.4155965 0.4848805 0.4848805 0.4932259 0.4932259 0.5143100 0.5143100 0.5164001 0.5164001 0.5440606 0.5440606 0.7098720 0.7098720 0.8431857 0.8431857 0.8871055 0.8871055 0.9574170 0.9574170 1.0447881 1.0447881 1.1609982 1.1609982 1.2531990 1.2531990 1.3323409 1.3323409 1.4296673 1.4296673 1.4714403 1.4714403 1.5407194 1.5407194 1.6519883 1.6519883 1.6615841 1.6615841 1.7417697 1.7417697 1.7648210 1.7648210 1.8312056 1.8312056 1.8801253 1.8801253 1.9096656 1.9096656 1.9477625 1.9477625 1.9944264 1.9944264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1270.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.02222 3475 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140866 -6.5140866 -6.5140683 -6.5140683 -6.5120038 -6.5120038 -6.5116701 -6.5116701 -6.5045774 -6.5045774 -6.5045279 -6.5045279 -5.7619320 -5.7619320 -3.3037190 -3.3037190 -3.2772402 -3.2772402 -3.2565330 -3.2565330 -1.5161047 -1.5161047 -1.5102815 -1.5102815 -1.5084710 -1.5084710 -1.5053633 -1.5053633 -1.5035140 -1.5035140 -1.5026984 -1.5026984 -1.5017157 -1.5017157 -1.5013905 -1.5013905 -1.4990516 -1.4990516 -1.4969150 -1.4969150 -0.2269520 -0.2269520 -0.1320010 -0.1320010 0.2656996 0.2656996 0.4155419 0.4155419 0.4844731 0.4844731 0.4931016 0.4931016 0.5122095 0.5122095 0.5191823 0.5191823 0.5441688 0.5441688 0.7100066 0.7100066 0.8429265 0.8429265 0.8817384 0.8817384 0.9508243 0.9508243 1.0457371 1.0457371 1.1690412 1.1690412 1.2542178 1.2542178 1.3360247 1.3360247 1.4263025 1.4263025 1.4642888 1.4642888 1.5472697 1.5472697 1.6346325 1.6346325 1.6732291 1.6732291 1.7272152 1.7272152 1.7776458 1.7776458 1.8360817 1.8360817 1.8807346 1.8807346 1.9122639 1.9122639 1.9526425 1.9526425 1.9944289 1.9944289 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1270.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.04444 3476 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140839 -6.5140839 -6.5140757 -6.5140757 -6.5120023 -6.5120023 -6.5116718 -6.5116718 -6.5045781 -6.5045781 -6.5045275 -6.5045275 -5.7619310 -5.7619310 -3.3037366 -3.3037366 -3.2772385 -3.2772385 -3.2565314 -3.2565314 -1.5160487 -1.5160487 -1.5101488 -1.5101488 -1.5084786 -1.5084786 -1.5053987 -1.5053987 -1.5034881 -1.5034881 -1.5026871 -1.5026871 -1.5017927 -1.5017927 -1.5014221 -1.5014221 -1.4990381 -1.4990381 -1.4969313 -1.4969313 -0.2254804 -0.2254804 -0.1304852 -0.1304852 0.2669955 0.2669955 0.4153470 0.4153470 0.4832881 0.4832881 0.4927749 0.4927749 0.5101982 0.5101982 0.5230340 0.5230340 0.5445175 0.5445175 0.7103800 0.7103800 0.8412953 0.8412953 0.8680051 0.8680051 0.9333596 0.9333596 1.0480513 1.0480513 1.1904465 1.1904465 1.2566132 1.2566132 1.3457543 1.3457543 1.4142345 1.4142345 1.4559926 1.4559926 1.5512570 1.5512570 1.6162323 1.6162323 1.6763023 1.6763023 1.7114461 1.7114461 1.7933732 1.7933732 1.8474893 1.8474893 1.8874878 1.8874878 1.9171826 1.9171826 1.9643297 1.9643297 1.9949956 1.9949956 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.06667 3477 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140870 -6.5140870 -6.5140791 -6.5140791 -6.5120004 -6.5120004 -6.5116712 -6.5116712 -6.5045759 -6.5045759 -6.5045266 -6.5045266 -5.7619293 -5.7619293 -3.3037655 -3.3037655 -3.2772353 -3.2772353 -3.2565288 -3.2565288 -1.5158855 -1.5158855 -1.5099255 -1.5099255 -1.5085458 -1.5085458 -1.5054582 -1.5054582 -1.5034374 -1.5034374 -1.5026367 -1.5026367 -1.5018516 -1.5018516 -1.5014848 -1.5014848 -1.4990152 -1.4990152 -1.4969214 -1.4969214 -0.2230314 -0.2230314 -0.1279622 -0.1279622 0.2691353 0.2691353 0.4149395 0.4149395 0.4815203 0.4815203 0.4922822 0.4922822 0.5091088 0.5091088 0.5266466 0.5266466 0.5451872 0.5451872 0.7109521 0.7109521 0.8326311 0.8326311 0.8548734 0.8548734 0.9093749 0.9093749 1.0507909 1.0507909 1.2194005 1.2194005 1.2594281 1.2594281 1.3544616 1.3544616 1.4010591 1.4010591 1.4554688 1.4554688 1.5371116 1.5371116 1.6019992 1.6019992 1.6636162 1.6636162 1.7150521 1.7150521 1.8040378 1.8040378 1.8604887 1.8604887 1.9011599 1.9011599 1.9244246 1.9244246 1.9753513 1.9753513 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.31818 0.08889 3478 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140863 -6.5140863 -6.5140843 -6.5140843 -6.5120009 -6.5120009 -6.5116722 -6.5116722 -6.5045764 -6.5045764 -6.5045283 -6.5045283 -5.7619272 -5.7619272 -3.3038054 -3.3038054 -3.2772320 -3.2772320 -3.2565260 -3.2565260 -1.5156101 -1.5156101 -1.5096088 -1.5096088 -1.5086636 -1.5086636 -1.5055190 -1.5055190 -1.5033901 -1.5033901 -1.5025847 -1.5025847 -1.5019869 -1.5019869 -1.5015806 -1.5015806 -1.4990201 -1.4990201 -1.4969405 -1.4969405 -0.2196112 -0.2196112 -0.1244370 -0.1244370 0.2720880 0.2720880 0.4141999 0.4141999 0.4794963 0.4794963 0.4915496 0.4915496 0.5089157 0.5089157 0.5293203 0.5293203 0.5462684 0.5462684 0.7116051 0.7116051 0.8117004 0.8117004 0.8503970 0.8503970 0.8827533 0.8827533 1.0533331 1.0533331 1.2443762 1.2443762 1.2671668 1.2671668 1.3489376 1.3489376 1.4037201 1.4037201 1.4618399 1.4618399 1.5133854 1.5133854 1.5824918 1.5824918 1.6419478 1.6419478 1.7380132 1.7380132 1.8091589 1.8091589 1.8674268 1.8674268 1.9156665 1.9156665 1.9355456 1.9355456 1.9867001 1.9867001 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.31818 0.11111 3479 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140878 -6.5140878 -6.5119986 -6.5119986 -6.5116715 -6.5116715 -6.5045742 -6.5045742 -6.5045263 -6.5045263 -5.7619243 -5.7619243 -3.3038548 -3.3038548 -3.2772273 -3.2772273 -3.2565217 -3.2565217 -1.5153166 -1.5153166 -1.5092612 -1.5092612 -1.5087489 -1.5087489 -1.5055944 -1.5055944 -1.5033170 -1.5033170 -1.5025315 -1.5025315 -1.5020473 -1.5020473 -1.5016695 -1.5016695 -1.4989933 -1.4989933 -1.4969154 -1.4969154 -0.2152281 -0.2152281 -0.1199166 -0.1199166 0.2758067 0.2758067 0.4129850 0.4129850 0.4775537 0.4775537 0.4904761 0.4904761 0.5095258 0.5095258 0.5304529 0.5304529 0.5476840 0.5476840 0.7120631 0.7120631 0.7871603 0.7871603 0.8430783 0.8430783 0.8613479 0.8613479 1.0553598 1.0553598 1.2448015 1.2448015 1.2902870 1.2902870 1.3421602 1.3421602 1.4100663 1.4100663 1.4740237 1.4740237 1.4945080 1.4945080 1.5592571 1.5592571 1.6163729 1.6163729 1.7712257 1.7712257 1.8098622 1.8098622 1.8623720 1.8623720 1.9227725 1.9227725 1.9564805 1.9564805 1.9999782 1.9999782 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.13333 3480 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140987 -6.5140987 -6.5140945 -6.5140945 -6.5119965 -6.5119965 -6.5116710 -6.5116710 -6.5045695 -6.5045695 -6.5045252 -6.5045252 -5.7619210 -5.7619210 -3.3039135 -3.3039135 -3.2772216 -3.2772216 -3.2565159 -3.2565159 -1.5150063 -1.5150063 -1.5090063 -1.5090063 -1.5087435 -1.5087435 -1.5057244 -1.5057244 -1.5031963 -1.5031963 -1.5024972 -1.5024972 -1.5020782 -1.5020782 -1.5017878 -1.5017878 -1.4989495 -1.4989495 -1.4969200 -1.4969200 -0.2098946 -0.2098946 -0.1144120 -0.1144120 0.2802193 0.2802193 0.4111451 0.4111451 0.4758765 0.4758765 0.4890245 0.4890245 0.5106833 0.5106833 0.5297536 0.5297536 0.5489333 0.5489333 0.7116309 0.7116309 0.7642642 0.7642642 0.8194921 0.8194921 0.8575282 0.8575282 1.0566026 1.0566026 1.2319792 1.2319792 1.3022447 1.3022447 1.3541666 1.3541666 1.4063045 1.4063045 1.4724031 1.4724031 1.5008506 1.5008506 1.5446585 1.5446585 1.5893288 1.5893288 1.8030747 1.8030747 1.8088918 1.8088918 1.8540132 1.8540132 1.9227237 1.9227237 1.9849612 1.9849612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.531 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.15556 3481 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5141101 -6.5141019 -6.5141019 -6.5119916 -6.5119916 -6.5116721 -6.5116721 -6.5045687 -6.5045687 -6.5045245 -6.5045245 -5.7619173 -5.7619173 -3.3039804 -3.3039804 -3.2772155 -3.2772155 -3.2565104 -3.2565104 -1.5146879 -1.5146879 -1.5091051 -1.5091051 -1.5083550 -1.5083550 -1.5058700 -1.5058700 -1.5031488 -1.5031488 -1.5025167 -1.5025167 -1.5021194 -1.5021194 -1.5019183 -1.5019183 -1.4989392 -1.4989392 -1.4968951 -1.4968951 -0.2036271 -0.2036271 -0.1079370 -0.1079370 0.2852187 0.2852187 0.4085479 0.4085479 0.4743850 0.4743850 0.4872687 0.4872687 0.5118149 0.5118149 0.5273733 0.5273733 0.5492391 0.5492391 0.7086228 0.7086228 0.7467194 0.7467194 0.7930911 0.7930911 0.8586899 0.8586899 1.0566597 1.0566597 1.2129786 1.2129786 1.3037100 1.3037100 1.3611318 1.3611318 1.4063278 1.4063278 1.4744007 1.4744007 1.4924977 1.4924977 1.5558529 1.5558529 1.5713647 1.5713647 1.7886206 1.7886206 1.8337351 1.8337351 1.8626540 1.8626540 1.9202301 1.9202301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.17778 3482 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141194 -6.5141194 -6.5141098 -6.5141098 -6.5119927 -6.5119927 -6.5116711 -6.5116711 -6.5045681 -6.5045681 -6.5045232 -6.5045232 -5.7619130 -5.7619130 -3.3040536 -3.3040536 -3.2772084 -3.2772084 -3.2565043 -3.2565043 -1.5143187 -1.5143187 -1.5092971 -1.5092971 -1.5078489 -1.5078489 -1.5059945 -1.5059945 -1.5031090 -1.5031090 -1.5025958 -1.5025958 -1.5021444 -1.5021444 -1.5020028 -1.5020028 -1.4989067 -1.4989067 -1.4969195 -1.4969195 -0.1964470 -0.1964470 -0.1005125 -0.1005125 0.2906413 0.2906413 0.4051053 0.4051053 0.4726154 0.4726154 0.4854494 0.4854494 0.5112493 0.5112493 0.5245318 0.5245318 0.5479805 0.5479805 0.7012556 0.7012556 0.7372680 0.7372680 0.7693114 0.7693114 0.8608471 0.8608471 1.0549288 1.0549288 1.1924232 1.1924232 1.3021488 1.3021488 1.3434593 1.3434593 1.4139330 1.4139330 1.4747367 1.4747367 1.4943884 1.4943884 1.5355488 1.5355488 1.6053406 1.6053406 1.7665980 1.7665980 1.8385342 1.8385342 1.8955953 1.8955953 1.9166654 1.9166654 1.9996448 1.9996448 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.20000 3483 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141281 -6.5141281 -6.5141171 -6.5141171 -6.5119927 -6.5119927 -6.5116716 -6.5116716 -6.5045686 -6.5045686 -6.5045218 -6.5045218 -5.7619086 -5.7619086 -3.3041320 -3.3041320 -3.2772018 -3.2772018 -3.2564981 -3.2564981 -1.5139085 -1.5139085 -1.5095074 -1.5095074 -1.5073030 -1.5073030 -1.5061164 -1.5061164 -1.5031551 -1.5031551 -1.5026733 -1.5026733 -1.5022765 -1.5022765 -1.5018596 -1.5018596 -1.4988948 -1.4988948 -1.4969319 -1.4969319 -0.1883825 -0.1883825 -0.0921627 -0.0921627 0.2962361 0.2962361 0.4007679 0.4007679 0.4695162 0.4695162 0.4839340 0.4839340 0.5062030 0.5062030 0.5237997 0.5237997 0.5450670 0.5450670 0.6916766 0.6916766 0.7325224 0.7325224 0.7516963 0.7516963 0.8633927 0.8633927 1.0506384 1.0506384 1.1734968 1.1734968 1.2928256 1.2928256 1.3245511 1.3245511 1.4078120 1.4078120 1.4620739 1.4620739 1.5108743 1.5108743 1.5350189 1.5350189 1.6453499 1.6453499 1.7445382 1.7445382 1.8404651 1.8404651 1.9024956 1.9024956 1.9369602 1.9369602 1.9980999 1.9980999 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.22222 3484 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141422 -6.5141422 -6.5141264 -6.5141264 -6.5119920 -6.5119920 -6.5116720 -6.5116720 -6.5045677 -6.5045677 -6.5045201 -6.5045201 -5.7619040 -5.7619040 -3.3042145 -3.3042145 -3.2771941 -3.2771941 -3.2564914 -3.2564914 -1.5135301 -1.5135301 -1.5097423 -1.5097423 -1.5068731 -1.5068731 -1.5061877 -1.5061877 -1.5032482 -1.5032482 -1.5027662 -1.5027662 -1.5023962 -1.5023962 -1.5016969 -1.5016969 -1.4988618 -1.4988618 -1.4969370 -1.4969370 -0.1794707 -0.1794707 -0.0829228 -0.0829228 0.3015922 0.3015922 0.3955393 0.3955393 0.4636212 0.4636212 0.4826954 0.4826954 0.4980558 0.4980558 0.5243362 0.5243362 0.5413839 0.5413839 0.6828154 0.6828154 0.7252159 0.7252159 0.7454852 0.7454852 0.8660393 0.8660393 1.0432183 1.0432183 1.1579095 1.1579095 1.2713289 1.2713289 1.3128324 1.3128324 1.3950699 1.3950699 1.4477286 1.4477286 1.5037415 1.5037415 1.5746105 1.5746105 1.6740180 1.6740180 1.7366734 1.7366734 1.8414255 1.8414255 1.8899193 1.8899193 1.9614643 1.9614643 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.531 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.24444 3485 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141510 -6.5141510 -6.5141376 -6.5141376 -6.5119910 -6.5119910 -6.5116718 -6.5116718 -6.5045670 -6.5045670 -6.5045156 -6.5045156 -5.7618991 -5.7618991 -3.3042987 -3.3042987 -3.2771857 -3.2771857 -3.2564841 -3.2564841 -1.5131195 -1.5131195 -1.5099761 -1.5099761 -1.5067402 -1.5067402 -1.5059061 -1.5059061 -1.5033914 -1.5033914 -1.5028895 -1.5028895 -1.5024505 -1.5024505 -1.5014487 -1.5014487 -1.4988119 -1.4988119 -1.4969419 -1.4969419 -0.1697597 -0.1697597 -0.0728384 -0.0728384 0.3060278 0.3060278 0.3895341 0.3895341 0.4537472 0.4537472 0.4800195 0.4800195 0.4916281 0.4916281 0.5226965 0.5226965 0.5394414 0.5394414 0.6751446 0.6751446 0.7183930 0.7183930 0.7469023 0.7469023 0.8685068 0.8685068 1.0329128 1.0329128 1.1458021 1.1458021 1.2453451 1.2453451 1.3003668 1.3003668 1.3828238 1.3828238 1.4321910 1.4321910 1.5033979 1.5033979 1.6118585 1.6118585 1.6756303 1.6756303 1.7640064 1.7640064 1.8404960 1.8404960 1.8732368 1.8732368 1.9676776 1.9676776 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12235.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.26667 3486 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141626 -6.5141626 -6.5141519 -6.5141519 -6.5119903 -6.5119903 -6.5116717 -6.5116717 -6.5045672 -6.5045672 -6.5045143 -6.5045143 -5.7618944 -5.7618944 -3.3043841 -3.3043841 -3.2771779 -3.2771779 -3.2564772 -3.2564772 -1.5127551 -1.5127551 -1.5102014 -1.5102014 -1.5068588 -1.5068588 -1.5054249 -1.5054249 -1.5035407 -1.5035407 -1.5031258 -1.5031258 -1.5024412 -1.5024412 -1.5012083 -1.5012083 -1.4987777 -1.4987777 -1.4969522 -1.4969522 -0.1593140 -0.1593140 -0.0619725 -0.0619725 0.3084387 0.3084387 0.3830090 0.3830090 0.4403349 0.4403349 0.4742735 0.4742735 0.4897506 0.4897506 0.5175480 0.5175480 0.5408618 0.5408618 0.6687070 0.6687070 0.7159993 0.7159993 0.7507933 0.7507933 0.8704550 0.8704550 1.0210378 1.0210378 1.1356512 1.1356512 1.2200037 1.2200037 1.2836803 1.2836803 1.3697027 1.3697027 1.4223800 1.4223800 1.5075017 1.5075017 1.6185007 1.6185007 1.6941274 1.6941274 1.8039379 1.8039379 1.8372105 1.8372105 1.8558814 1.8558814 1.9668571 1.9668571 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.28889 3487 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141698 -6.5141698 -6.5141506 -6.5141506 -6.5119845 -6.5119845 -6.5116679 -6.5116679 -6.5045632 -6.5045632 -6.5045071 -6.5045071 -5.7618896 -5.7618896 -3.3044669 -3.3044669 -3.2771693 -3.2771693 -3.2564696 -3.2564696 -1.5123614 -1.5123614 -1.5103279 -1.5103279 -1.5069772 -1.5069772 -1.5047793 -1.5047793 -1.5036440 -1.5036440 -1.5032534 -1.5032534 -1.5023712 -1.5023712 -1.5008984 -1.5008984 -1.4987267 -1.4987267 -1.4968667 -1.4968667 -0.1482165 -0.1482165 -0.0504080 -0.0504080 0.3073333 0.3073333 0.3761168 0.3761168 0.4259878 0.4259878 0.4674049 0.4674049 0.4898138 0.4898138 0.5113136 0.5113136 0.5441065 0.5441065 0.6639150 0.6639150 0.7173720 0.7173720 0.7558114 0.7558114 0.8715027 0.8715027 1.0095241 1.0095241 1.1248770 1.1248770 1.1974510 1.1974510 1.2645572 1.2645572 1.3532087 1.3532087 1.4217353 1.4217353 1.5138866 1.5138866 1.5995140 1.5995140 1.7351212 1.7351212 1.8204494 1.8204494 1.8284912 1.8284912 1.8647061 1.8647061 1.9684082 1.9684082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.31111 3488 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141794 -6.5141794 -6.5141576 -6.5141576 -6.5119821 -6.5119821 -6.5116662 -6.5116662 -6.5045618 -6.5045618 -6.5045042 -6.5045042 -5.7618850 -5.7618850 -3.3045477 -3.3045477 -3.2771617 -3.2771617 -3.2564628 -3.2564628 -1.5120580 -1.5120580 -1.5104827 -1.5104827 -1.5071127 -1.5071127 -1.5043990 -1.5043990 -1.5036825 -1.5036825 -1.5033687 -1.5033687 -1.5023006 -1.5023006 -1.5006261 -1.5006261 -1.4986723 -1.4986723 -1.4968666 -1.4968666 -0.1365822 -0.1365822 -0.0382650 -0.0382650 0.3015102 0.3015102 0.3676966 0.3676966 0.4145545 0.4145545 0.4604814 0.4604814 0.4897986 0.4897986 0.5060843 0.5060843 0.5479468 0.5479468 0.6609141 0.6609141 0.7210111 0.7210111 0.7614770 0.7614770 0.8713246 0.8713246 1.0001805 1.0001805 1.1111687 1.1111687 1.1783913 1.1783913 1.2453542 1.2453542 1.3356349 1.3356349 1.4274489 1.4274489 1.5212367 1.5212367 1.5763612 1.5763612 1.7713504 1.7713504 1.8098241 1.8098241 1.8186711 1.8186711 1.9023397 1.9023397 1.9775274 1.9775274 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.33333 3489 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141892 -6.5141892 -6.5141643 -6.5141643 -6.5119781 -6.5119781 -6.5116659 -6.5116659 -6.5045610 -6.5045610 -6.5045026 -6.5045026 -5.7618807 -5.7618807 -3.3046241 -3.3046241 -3.2771543 -3.2771543 -3.2564564 -3.2564564 -1.5117900 -1.5117900 -1.5105967 -1.5105967 -1.5072702 -1.5072702 -1.5043012 -1.5043012 -1.5037308 -1.5037308 -1.5031984 -1.5031984 -1.5022181 -1.5022181 -1.5003611 -1.5003611 -1.4986248 -1.4986248 -1.4968859 -1.4968859 -0.1245619 -0.1245619 -0.0257038 -0.0257038 0.2911565 0.2911565 0.3552175 0.3552175 0.4096635 0.4096635 0.4539931 0.4539931 0.4887647 0.4887647 0.5028817 0.5028817 0.5518745 0.5518745 0.6594969 0.6594969 0.7256431 0.7256431 0.7675216 0.7675216 0.8699105 0.8699105 0.9942282 0.9942282 1.0941971 1.0941971 1.1616828 1.1616828 1.2275548 1.2275548 1.3202606 1.3202606 1.4360529 1.4360529 1.5272198 1.5272198 1.5559913 1.5559913 1.7689992 1.7689992 1.7933469 1.7933469 1.8464778 1.8464778 1.9330443 1.9330443 1.9984856 1.9984856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.35556 3490 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141991 -6.5141991 -6.5141726 -6.5141726 -6.5119795 -6.5119795 -6.5116657 -6.5116657 -6.5045619 -6.5045619 -6.5045008 -6.5045008 -5.7618768 -5.7618768 -3.3046950 -3.3046950 -3.2771480 -3.2771480 -3.2564507 -3.2564507 -1.5116006 -1.5116006 -1.5107355 -1.5107355 -1.5074256 -1.5074256 -1.5043878 -1.5043878 -1.5038785 -1.5038785 -1.5028387 -1.5028387 -1.5021469 -1.5021469 -1.5001010 -1.5001010 -1.4985960 -1.4985960 -1.4969307 -1.4969307 -0.1123622 -0.1123622 -0.0129515 -0.0129515 0.2778031 0.2778031 0.3385222 0.3385222 0.4111730 0.4111730 0.4483498 0.4483498 0.4865751 0.4865751 0.5015680 0.5015680 0.5556184 0.5556184 0.6592753 0.6592753 0.7301860 0.7301860 0.7738191 0.7738191 0.8677267 0.8677267 0.9920665 0.9920665 1.0755703 1.0755703 1.1451819 1.1451819 1.2112790 1.2112790 1.3094586 1.3094586 1.4444484 1.4444484 1.5225128 1.5225128 1.5502321 1.5502321 1.7482459 1.7482459 1.7751905 1.7751905 1.8904150 1.8904150 1.9526879 1.9526879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1089.936 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.37778 3491 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142081 -6.5142081 -6.5141759 -6.5141759 -6.5119746 -6.5119746 -6.5116649 -6.5116649 -6.5045578 -6.5045578 -6.5044940 -6.5044940 -5.7618731 -5.7618731 -3.3047572 -3.3047572 -3.2771418 -3.2771418 -3.2564435 -3.2564435 -1.5115302 -1.5115302 -1.5106962 -1.5106962 -1.5075897 -1.5075897 -1.5044860 -1.5044860 -1.5040009 -1.5040009 -1.5024888 -1.5024888 -1.5018911 -1.5018911 -1.4998235 -1.4998235 -1.4985212 -1.4985212 -1.4968918 -1.4968918 -0.1002632 -0.1002632 -0.0003252 -0.0003252 0.2633420 0.2633420 0.3196495 0.3196495 0.4163912 0.4163912 0.4438505 0.4438505 0.4837988 0.4837988 0.5012388 0.5012388 0.5590113 0.5590113 0.6598733 0.6598733 0.7336784 0.7336784 0.7804664 0.7804664 0.8655416 0.8655416 0.9932742 0.9932742 1.0573189 1.0573189 1.1279943 1.1279943 1.1956253 1.1956253 1.3046010 1.3046010 1.4477754 1.4477754 1.5126179 1.5126179 1.5580233 1.5580233 1.7248490 1.7248490 1.7563867 1.7563867 1.9340395 1.9340395 1.9678227 1.9678227 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1089.936 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.40000 3492 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142162 -6.5142162 -6.5141828 -6.5141828 -6.5119754 -6.5119754 -6.5116610 -6.5116610 -6.5045565 -6.5045565 -6.5044929 -6.5044929 -5.7618701 -5.7618701 -3.3048124 -3.3048124 -3.2771364 -3.2771364 -3.2564392 -3.2564392 -1.5115497 -1.5115497 -1.5106107 -1.5106107 -1.5077109 -1.5077109 -1.5046038 -1.5046038 -1.5041297 -1.5041297 -1.5022991 -1.5022991 -1.5016673 -1.5016673 -1.4995954 -1.4995954 -1.4984972 -1.4984972 -1.4969117 -1.4969117 -0.0886479 -0.0886479 0.0117377 0.0117377 0.2494735 0.2494735 0.3003016 0.3003016 0.4229589 0.4229589 0.4408723 0.4408723 0.4808190 0.4808190 0.5011420 0.5011420 0.5619174 0.5619174 0.6609193 0.6609193 0.7354083 0.7354083 0.7877004 0.7877004 0.8638656 0.8638656 0.9968141 0.9968141 1.0411894 1.0411894 1.1106562 1.1106562 1.1799381 1.1799381 1.3056849 1.3056849 1.4404380 1.4404380 1.5132121 1.5132121 1.5688272 1.5688272 1.7010734 1.7010734 1.7375243 1.7375243 1.9702505 1.9702505 1.9846160 1.9846160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.42222 3493 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142223 -6.5142223 -6.5141868 -6.5141868 -6.5119724 -6.5119724 -6.5116605 -6.5116605 -6.5045557 -6.5045557 -6.5044906 -6.5044906 -5.7618675 -5.7618675 -3.3048575 -3.3048575 -3.2771319 -3.2771319 -3.2564354 -3.2564354 -1.5115817 -1.5115817 -1.5105249 -1.5105249 -1.5077972 -1.5077972 -1.5046932 -1.5046932 -1.5042312 -1.5042312 -1.5021692 -1.5021692 -1.5014181 -1.5014181 -1.4994099 -1.4994099 -1.4984718 -1.4984718 -1.4969018 -1.4969018 -0.0780230 -0.0780230 0.0226596 0.0226596 0.2376593 0.2376593 0.2816714 0.2816714 0.4283659 0.4283659 0.4406877 0.4406877 0.4776891 0.4776891 0.5009688 0.5009688 0.5642727 0.5642727 0.6621389 0.6621389 0.7353062 0.7353062 0.7956218 0.7956218 0.8625622 0.8625622 1.0010826 1.0010826 1.0289409 1.0289409 1.0943384 1.0943384 1.1645671 1.1645671 1.3117770 1.3117770 1.4247608 1.4247608 1.5236880 1.5236880 1.5804503 1.5804503 1.6776841 1.6776841 1.7194118 1.7194118 1.9885975 1.9885975 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.44444 3494 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142270 -6.5142270 -6.5141903 -6.5141903 -6.5119720 -6.5119720 -6.5116601 -6.5116601 -6.5045557 -6.5045557 -6.5044891 -6.5044891 -5.7618656 -5.7618656 -3.3048922 -3.3048922 -3.2771286 -3.2771286 -3.2564325 -3.2564325 -1.5116337 -1.5116337 -1.5104492 -1.5104492 -1.5078680 -1.5078680 -1.5047627 -1.5047627 -1.5043089 -1.5043089 -1.5021211 -1.5021211 -1.5012050 -1.5012050 -1.4992665 -1.4992665 -1.4984531 -1.4984531 -1.4969056 -1.4969056 -0.0690329 -0.0690329 0.0317426 0.0317426 0.2291289 0.2291289 0.2648189 0.2648189 0.4300552 0.4300552 0.4449915 0.4449915 0.4742891 0.4742891 0.5006650 0.5006650 0.5660362 0.5660362 0.6632957 0.6632957 0.7339841 0.7339841 0.8038333 0.8038333 0.8610115 0.8610115 1.0035638 1.0035638 1.0226438 1.0226438 1.0804286 1.0804286 1.1505701 1.1505701 1.3216857 1.3216857 1.4061760 1.4061760 1.5387419 1.5387419 1.5919394 1.5919394 1.6552813 1.6552813 1.7028168 1.7028168 1.9999716 1.9999716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.46667 3495 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142310 -6.5142310 -6.5141933 -6.5141933 -6.5119721 -6.5119721 -6.5116614 -6.5116614 -6.5045566 -6.5045566 -6.5044884 -6.5044884 -5.7618643 -5.7618643 -3.3049158 -3.3049158 -3.2771265 -3.2771265 -3.2564305 -3.2564305 -1.5116760 -1.5116760 -1.5103942 -1.5103942 -1.5079371 -1.5079371 -1.5048169 -1.5048169 -1.5043673 -1.5043673 -1.5020975 -1.5020975 -1.5010584 -1.5010584 -1.4991737 -1.4991737 -1.4984790 -1.4984790 -1.4969069 -1.4969069 -0.0624192 -0.0624192 0.0382708 0.0382708 0.2246508 0.2246508 0.2510087 0.2510087 0.4298202 0.4298202 0.4512787 0.4512787 0.4705084 0.4705084 0.5003267 0.5003267 0.5672010 0.5672010 0.6641936 0.6641936 0.7323861 0.7323861 0.8112619 0.8112619 0.8588935 0.8588935 1.0031789 1.0031789 1.0220521 1.0220521 1.0704657 1.0704657 1.1394813 1.1394813 1.3343309 1.3343309 1.3874546 1.3874546 1.5551272 1.5551272 1.6016705 1.6016705 1.6352492 1.6352492 1.6890096 1.6890096 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31818 0.48889 3496 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142361 -6.5142361 -6.5141964 -6.5141964 -6.5119728 -6.5119728 -6.5116637 -6.5116637 -6.5045572 -6.5045572 -6.5044876 -6.5044876 -5.7618636 -5.7618636 -3.3049280 -3.3049280 -3.2771253 -3.2771253 -3.2564294 -3.2564294 -1.5116921 -1.5116921 -1.5103905 -1.5103905 -1.5080205 -1.5080205 -1.5048544 -1.5048544 -1.5044009 -1.5044009 -1.5021033 -1.5021033 -1.5009880 -1.5009880 -1.4991497 -1.4991497 -1.4984886 -1.4984886 -1.4968737 -1.4968737 -0.0588878 -0.0588878 0.0416796 0.0416796 0.2237256 0.2237256 0.2423440 0.2423440 0.4294832 0.4294832 0.4566358 0.4566358 0.4668023 0.4668023 0.5001028 0.5001028 0.5677771 0.5677771 0.6646849 0.6646849 0.7313533 0.7313533 0.8160176 0.8160176 0.8570326 0.8570326 1.0024801 1.0024801 1.0227642 1.0227642 1.0655276 1.0655276 1.1331670 1.1331670 1.3479255 1.3479255 1.3707782 1.3707782 1.5686890 1.5686890 1.6055603 1.6055603 1.6225490 1.6225490 1.6804725 1.6804725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.00000 3497 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140820 -6.5140820 -6.5140689 -6.5140689 -6.5120039 -6.5120039 -6.5116656 -6.5116656 -6.5045704 -6.5045704 -6.5045262 -6.5045262 -5.7619322 -5.7619322 -3.3037128 -3.3037128 -3.2772398 -3.2772398 -3.2565313 -3.2565313 -1.5161406 -1.5161406 -1.5103056 -1.5103056 -1.5084538 -1.5084538 -1.5053170 -1.5053170 -1.5033841 -1.5033841 -1.5027879 -1.5027879 -1.5016082 -1.5016082 -1.5013630 -1.5013630 -1.4989625 -1.4989625 -1.4969180 -1.4969180 -0.2224541 -0.2224541 -0.1415462 -0.1415462 0.2835789 0.2835789 0.4098688 0.4098688 0.4776316 0.4776316 0.4924585 0.4924585 0.5151690 0.5151690 0.5188712 0.5188712 0.5418277 0.5418277 0.6993094 0.6993094 0.8375784 0.8375784 0.8933383 0.8933383 0.9485337 0.9485337 1.0640607 1.0640607 1.1606679 1.1606679 1.2506659 1.2506659 1.3329395 1.3329395 1.4363006 1.4363006 1.4860990 1.4860990 1.5610161 1.5610161 1.6507170 1.6507170 1.6595373 1.6595373 1.7156275 1.7156275 1.7478276 1.7478276 1.8020389 1.8020389 1.8711980 1.8711980 1.9108382 1.9108382 1.9544333 1.9544333 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.02222 3498 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140846 -6.5140846 -6.5140713 -6.5140713 -6.5120035 -6.5120035 -6.5116665 -6.5116665 -6.5045713 -6.5045713 -6.5045257 -6.5045257 -5.7619318 -5.7619318 -3.3037188 -3.3037188 -3.2772389 -3.2772389 -3.2565310 -3.2565310 -1.5161041 -1.5161041 -1.5103073 -1.5103073 -1.5084657 -1.5084657 -1.5053394 -1.5053394 -1.5033845 -1.5033845 -1.5027798 -1.5027798 -1.5016286 -1.5016286 -1.5014150 -1.5014150 -1.4989721 -1.4989721 -1.4969144 -1.4969144 -0.2219683 -0.2219683 -0.1410323 -0.1410323 0.2839951 0.2839951 0.4098214 0.4098214 0.4776122 0.4776122 0.4919268 0.4919268 0.5132904 0.5132904 0.5214937 0.5214937 0.5419341 0.5419341 0.6994221 0.6994221 0.8374444 0.8374444 0.8878559 0.8878559 0.9418078 0.9418078 1.0650838 1.0650838 1.1689126 1.1689126 1.2518125 1.2518125 1.3366590 1.3366590 1.4331820 1.4331820 1.4799617 1.4799617 1.5615553 1.5615553 1.6367205 1.6367205 1.6700950 1.6700950 1.7065622 1.7065622 1.7549963 1.7549963 1.8083277 1.8083277 1.8741992 1.8741992 1.9140405 1.9140405 1.9576272 1.9576272 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.04444 3499 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140832 -6.5140832 -6.5140696 -6.5140696 -6.5120012 -6.5120012 -6.5116674 -6.5116674 -6.5045711 -6.5045711 -6.5045250 -6.5045250 -5.7619308 -5.7619308 -3.3037358 -3.3037358 -3.2772370 -3.2772370 -3.2565295 -3.2565295 -1.5159857 -1.5159857 -1.5101070 -1.5101070 -1.5084680 -1.5084680 -1.5053603 -1.5053603 -1.5033502 -1.5033502 -1.5027454 -1.5027454 -1.5016674 -1.5016674 -1.5014508 -1.5014508 -1.4989474 -1.4989474 -1.4969208 -1.4969208 -0.2205119 -0.2205119 -0.1394913 -0.1394913 0.2852378 0.2852378 0.4096537 0.4096537 0.4775091 0.4775091 0.4905215 0.4905215 0.5111739 0.5111739 0.5255786 0.5255786 0.5423376 0.5423376 0.6997612 0.6997612 0.8366277 0.8366277 0.8732623 0.8732623 0.9241054 0.9241054 1.0675850 1.0675850 1.1908751 1.1908751 1.2546560 1.2546560 1.3468174 1.3468174 1.4227030 1.4227030 1.4705465 1.4705465 1.5534767 1.5534767 1.6200563 1.6200563 1.6739554 1.6739554 1.6986223 1.6986223 1.7661078 1.7661078 1.8249741 1.8249741 1.8847609 1.8847609 1.9203776 1.9203776 1.9663176 1.9663176 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.06667 3500 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140870 -6.5140870 -6.5140823 -6.5140823 -6.5120013 -6.5120013 -6.5116694 -6.5116694 -6.5045702 -6.5045702 -6.5045282 -6.5045282 -5.7619293 -5.7619293 -3.3037661 -3.3037661 -3.2772348 -3.2772348 -3.2565279 -3.2565279 -1.5158647 -1.5158647 -1.5099148 -1.5099148 -1.5085788 -1.5085788 -1.5054590 -1.5054590 -1.5033170 -1.5033170 -1.5027111 -1.5027111 -1.5018640 -1.5018640 -1.5015253 -1.5015253 -1.4989594 -1.4989594 -1.4969395 -1.4969395 -0.2180886 -0.2180886 -0.1369258 -0.1369258 0.2872859 0.2872859 0.4092846 0.4092846 0.4772005 0.4772005 0.4887345 0.4887345 0.5098158 0.5098158 0.5292606 0.5292606 0.5432971 0.5432971 0.7002849 0.7002849 0.8322607 0.8322607 0.8555563 0.8555563 0.9000129 0.9000129 1.0705241 1.0705241 1.2209640 1.2209640 1.2580565 1.2580565 1.3575534 1.3575534 1.4097161 1.4097161 1.4664914 1.4664914 1.5326630 1.5326630 1.6004464 1.6004464 1.6562531 1.6562531 1.7173269 1.7173269 1.7738669 1.7738669 1.8485427 1.8485427 1.8994195 1.8994195 1.9277819 1.9277819 1.9756164 1.9756164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.08889 3501 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140838 -6.5140838 -6.5120003 -6.5120003 -6.5116710 -6.5116710 -6.5045706 -6.5045706 -6.5045282 -6.5045282 -5.7619271 -5.7619271 -3.3038053 -3.3038053 -3.2772315 -3.2772315 -3.2565247 -3.2565247 -1.5155976 -1.5155976 -1.5096005 -1.5096005 -1.5086576 -1.5086576 -1.5055249 -1.5055249 -1.5032553 -1.5032553 -1.5026614 -1.5026614 -1.5019494 -1.5019494 -1.5016148 -1.5016148 -1.4989418 -1.4989418 -1.4969607 -1.4969607 -0.2147042 -0.2147042 -0.1333402 -0.1333402 0.2901056 0.2901056 0.4085917 0.4085917 0.4765717 0.4765717 0.4870936 0.4870936 0.5092141 0.5092141 0.5314799 0.5314799 0.5452075 0.5452075 0.7009378 0.7009378 0.8158425 0.8158425 0.8457675 0.8457675 0.8737498 0.8737498 1.0731709 1.0731709 1.2512521 1.2512521 1.2631914 1.2631914 1.3546415 1.3546415 1.4108885 1.4108885 1.4681872 1.4681872 1.5079012 1.5079012 1.5762976 1.5762976 1.6315357 1.6315357 1.7477648 1.7477648 1.7797066 1.7797066 1.8701267 1.8701267 1.9115819 1.9115819 1.9374549 1.9374549 1.9848790 1.9848790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.11111 3502 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140904 -6.5140904 -6.5140886 -6.5140886 -6.5119991 -6.5119991 -6.5116708 -6.5116708 -6.5045691 -6.5045691 -6.5045276 -6.5045276 -5.7619243 -5.7619243 -3.3038548 -3.3038548 -3.2772269 -3.2772269 -3.2565205 -3.2565205 -1.5153068 -1.5153068 -1.5092489 -1.5092489 -1.5087605 -1.5087605 -1.5056091 -1.5056091 -1.5031983 -1.5031983 -1.5025955 -1.5025955 -1.5020339 -1.5020339 -1.5017237 -1.5017237 -1.4989186 -1.4989186 -1.4969607 -1.4969607 -0.2103680 -0.2103680 -0.1287412 -0.1287412 0.2936404 0.2936404 0.4074177 0.4074177 0.4756449 0.4756449 0.4858183 0.4858183 0.5092784 0.5092784 0.5316834 0.5316834 0.5478681 0.5478681 0.7015568 0.7015568 0.7917280 0.7917280 0.8350316 0.8350316 0.8547477 0.8547477 1.0751186 1.0751186 1.2567615 1.2567615 1.2846554 1.2846554 1.3458170 1.3458170 1.4178058 1.4178058 1.4779978 1.4779978 1.4883160 1.4883160 1.5515192 1.5515192 1.6045450 1.6045450 1.7725116 1.7725116 1.7950317 1.7950317 1.8719878 1.8719878 1.9274063 1.9274063 1.9477792 1.9477792 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.13333 3503 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140997 -6.5140997 -6.5140957 -6.5140957 -6.5119972 -6.5119972 -6.5116703 -6.5116703 -6.5045667 -6.5045667 -6.5045254 -6.5045254 -5.7619209 -5.7619209 -3.3039134 -3.3039134 -3.2772215 -3.2772215 -3.2565153 -3.2565153 -1.5150167 -1.5150167 -1.5089853 -1.5089853 -1.5087764 -1.5087764 -1.5057358 -1.5057358 -1.5031344 -1.5031344 -1.5025429 -1.5025429 -1.5020749 -1.5020749 -1.5018221 -1.5018221 -1.4988927 -1.4988927 -1.4969326 -1.4969326 -0.2050926 -0.2050926 -0.1231382 -0.1231382 0.2978070 0.2978070 0.4055980 0.4055980 0.4745886 0.4745886 0.4848130 0.4848130 0.5099694 0.5099694 0.5299865 0.5299865 0.5502680 0.5502680 0.7017766 0.7017766 0.7677979 0.7677979 0.8104709 0.8104709 0.8519087 0.8519087 1.0760325 1.0760325 1.2493570 1.2493570 1.2934742 1.2934742 1.3531309 1.3531309 1.4136365 1.4136365 1.4751702 1.4751702 1.4985585 1.4985585 1.5351510 1.5351510 1.5779214 1.5779214 1.7786755 1.7786755 1.8283341 1.8283341 1.8590529 1.8590529 1.9324677 1.9324677 1.9718078 1.9718078 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.15556 3504 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5141098 -6.5141018 -6.5141018 -6.5119928 -6.5119928 -6.5116712 -6.5116712 -6.5045662 -6.5045662 -6.5045248 -6.5045248 -5.7619172 -5.7619172 -3.3039805 -3.3039805 -3.2772157 -3.2772157 -3.2565100 -3.2565100 -1.5146809 -1.5146809 -1.5090885 -1.5090885 -1.5083679 -1.5083679 -1.5058760 -1.5058760 -1.5031268 -1.5031268 -1.5025164 -1.5025164 -1.5021259 -1.5021259 -1.5019527 -1.5019527 -1.4988817 -1.4988817 -1.4969145 -1.4969145 -0.1988951 -0.1988951 -0.1165437 -0.1165437 0.3024761 0.3024761 0.4029877 0.4029877 0.4734861 0.4734861 0.4839086 0.4839086 0.5110961 0.5110961 0.5265493 0.5265493 0.5513024 0.5513024 0.7007217 0.7007217 0.7476521 0.7476521 0.7844290 0.7844290 0.8530964 0.8530964 1.0754504 1.0754504 1.2334667 1.2334667 1.2920106 1.2920106 1.3557278 1.3557278 1.4137105 1.4137105 1.4718601 1.4718601 1.4999238 1.4999238 1.5390798 1.5390798 1.5668024 1.5668024 1.7798342 1.7798342 1.8313138 1.8313138 1.8746261 1.8746261 1.9295858 1.9295858 1.9955408 1.9955408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3701.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.17778 3505 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141187 -6.5141187 -6.5141064 -6.5141064 -6.5119913 -6.5119913 -6.5116711 -6.5116711 -6.5045646 -6.5045646 -6.5045238 -6.5045238 -5.7619130 -5.7619130 -3.3040536 -3.3040536 -3.2772089 -3.2772089 -3.2565040 -3.2565040 -1.5142914 -1.5142914 -1.5092510 -1.5092510 -1.5078288 -1.5078288 -1.5060159 -1.5060159 -1.5031178 -1.5031178 -1.5025536 -1.5025536 -1.5021604 -1.5021604 -1.5019735 -1.5019735 -1.4988497 -1.4988497 -1.4969183 -1.4969183 -0.1917977 -0.1917977 -0.1089758 -0.1089758 0.3074536 0.3074536 0.3994878 0.3994878 0.4720926 0.4720926 0.4831213 0.4831213 0.5117037 0.5117037 0.5220304 0.5220304 0.5501630 0.5501630 0.6968018 0.6968018 0.7341901 0.7341901 0.7611327 0.7611327 0.8553158 0.8553158 1.0727017 1.0727017 1.2137295 1.2137295 1.2881993 1.2881993 1.3400847 1.3400847 1.4117987 1.4117987 1.4761543 1.4761543 1.5039409 1.5039409 1.5236440 1.5236440 1.5996586 1.5996586 1.7747506 1.7747506 1.8155125 1.8155125 1.9070972 1.9070972 1.9262076 1.9262076 1.9996968 1.9996968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.20000 3506 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141275 -6.5141275 -6.5141171 -6.5141171 -6.5119929 -6.5119929 -6.5116698 -6.5116698 -6.5045639 -6.5045639 -6.5045222 -6.5045222 -5.7619085 -5.7619085 -3.3041320 -3.3041320 -3.2772014 -3.2772014 -3.2564975 -3.2564975 -1.5138920 -1.5138920 -1.5094864 -1.5094864 -1.5073243 -1.5073243 -1.5061124 -1.5061124 -1.5031360 -1.5031360 -1.5026441 -1.5026441 -1.5023033 -1.5023033 -1.5018559 -1.5018559 -1.4988154 -1.4988154 -1.4969456 -1.4969456 -0.1838296 -0.1838296 -0.1004572 -0.1004572 0.3124250 0.3124250 0.3950566 0.3950566 0.4697293 0.4697293 0.4826100 0.4826100 0.5078007 0.5078007 0.5201388 0.5201388 0.5465742 0.5465742 0.6895577 0.6895577 0.7276035 0.7276035 0.7432710 0.7432710 0.8580360 0.8580360 1.0669670 1.0669670 1.1945106 1.1945106 1.2778571 1.2778571 1.3236374 1.3236374 1.3963373 1.3963373 1.4664655 1.4664655 1.5136649 1.5136649 1.5364909 1.5364909 1.6409994 1.6409994 1.7597484 1.7597484 1.8092988 1.8092988 1.9027882 1.9027882 1.9499905 1.9499905 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.22222 3507 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141398 -6.5141398 -6.5141262 -6.5141262 -6.5119929 -6.5119929 -6.5116716 -6.5116716 -6.5045633 -6.5045633 -6.5045229 -6.5045229 -5.7619039 -5.7619039 -3.3042144 -3.3042144 -3.2771939 -3.2771939 -3.2564911 -3.2564911 -1.5134879 -1.5134879 -1.5097265 -1.5097265 -1.5069016 -1.5069016 -1.5061707 -1.5061707 -1.5032331 -1.5032331 -1.5027668 -1.5027668 -1.5024229 -1.5024229 -1.5016893 -1.5016893 -1.4988105 -1.4988105 -1.4969551 -1.4969551 -0.1750293 -0.1750293 -0.0910180 -0.0910180 0.3168691 0.3168691 0.3897556 0.3897556 0.4653586 0.4653586 0.4822192 0.4822192 0.4991181 0.4991181 0.5214866 0.5214866 0.5412480 0.5412480 0.6811458 0.6811458 0.7221365 0.7221365 0.7354648 0.7354648 0.8610149 0.8610149 1.0576794 1.0576794 1.1777443 1.1777443 1.2588921 1.2588921 1.3113616 1.3113616 1.3787384 1.3787384 1.4472824 1.4472824 1.5146526 1.5146526 1.5788762 1.5788762 1.6775680 1.6775680 1.7457094 1.7457094 1.8099621 1.8099621 1.8845868 1.8845868 1.9703215 1.9703215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.24444 3508 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141513 -6.5141513 -6.5141440 -6.5141440 -6.5119925 -6.5119925 -6.5116713 -6.5116713 -6.5045631 -6.5045631 -6.5045219 -6.5045219 -5.7618991 -5.7618991 -3.3042993 -3.3042993 -3.2771858 -3.2771858 -3.2564842 -3.2564842 -1.5131187 -1.5131187 -1.5099847 -1.5099847 -1.5067797 -1.5067797 -1.5059465 -1.5059465 -1.5033754 -1.5033754 -1.5029756 -1.5029756 -1.5024623 -1.5024623 -1.5014698 -1.5014698 -1.4987706 -1.4987706 -1.4969694 -1.4969694 -0.1654472 -0.1654472 -0.0806990 -0.0806990 0.3199122 0.3199122 0.3837953 0.3837953 0.4577816 0.4577816 0.4802551 0.4802551 0.4915014 0.4915014 0.5214957 0.5214957 0.5369650 0.5369650 0.6732685 0.6732685 0.7168863 0.7168863 0.7366334 0.7366334 0.8640239 0.8640239 1.0451091 1.0451091 1.1631973 1.1631973 1.2364574 1.2364574 1.2973928 1.2973928 1.3647336 1.3647336 1.4289872 1.4289872 1.5198829 1.5198829 1.6210158 1.6210158 1.6877076 1.6877076 1.7600726 1.7600726 1.8131095 1.8131095 1.8634540 1.8634540 1.9772641 1.9772641 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.26667 3509 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141599 -6.5141599 -6.5141496 -6.5141496 -6.5119872 -6.5119872 -6.5116702 -6.5116702 -6.5045606 -6.5045606 -6.5045187 -6.5045187 -5.7618943 -5.7618943 -3.3043837 -3.3043837 -3.2771777 -3.2771777 -3.2564769 -3.2564769 -1.5127459 -1.5127459 -1.5101232 -1.5101232 -1.5068729 -1.5068729 -1.5054343 -1.5054343 -1.5034929 -1.5034929 -1.5031369 -1.5031369 -1.5024230 -1.5024230 -1.5012076 -1.5012076 -1.4987353 -1.4987353 -1.4969316 -1.4969316 -0.1551488 -0.1551488 -0.0695552 -0.0695552 0.3202152 0.3202152 0.3775260 0.3775260 0.4466681 0.4466681 0.4745344 0.4745344 0.4892753 0.4892753 0.5168142 0.5168142 0.5375473 0.5375473 0.6667944 0.6667944 0.7153441 0.7153441 0.7411678 0.7411678 0.8667722 0.8667722 1.0305351 1.0305351 1.1488568 1.1488568 1.2151847 1.2151847 1.2789385 1.2789385 1.3532206 1.3532206 1.4171599 1.4171599 1.5271715 1.5271715 1.6401733 1.6401733 1.6963230 1.6963230 1.7932669 1.7932669 1.8196123 1.8196123 1.8445880 1.8445880 1.9779309 1.9779309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.28889 3510 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141703 -6.5141703 -6.5141510 -6.5141510 -6.5119858 -6.5119858 -6.5116699 -6.5116699 -6.5045596 -6.5045596 -6.5045157 -6.5045157 -5.7618896 -5.7618896 -3.3044670 -3.3044670 -3.2771699 -3.2771699 -3.2564699 -3.2564699 -1.5123888 -1.5123888 -1.5103085 -1.5103085 -1.5070089 -1.5070089 -1.5048123 -1.5048123 -1.5036201 -1.5036201 -1.5032989 -1.5032989 -1.5023701 -1.5023701 -1.5009327 -1.5009327 -1.4987015 -1.4987015 -1.4969363 -1.4969363 -0.1442213 -0.1442213 -0.0576607 -0.0576607 0.3162924 0.3162924 0.3708466 0.3708466 0.4343915 0.4343915 0.4677729 0.4677729 0.4894197 0.4894197 0.5101997 0.5101997 0.5413274 0.5413274 0.6622040 0.6622040 0.7169109 0.7169109 0.7474636 0.7474636 0.8688512 0.8688512 1.0157833 1.0157833 1.1323903 1.1323903 1.1969371 1.1969371 1.2581042 1.2581042 1.3409969 1.3409969 1.4141157 1.4141157 1.5356067 1.5356067 1.6241396 1.6241396 1.7326443 1.7326443 1.8031634 1.8031634 1.8193418 1.8193418 1.8611259 1.8611259 1.9754906 1.9754906 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.31111 3511 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141800 -6.5141800 -6.5141581 -6.5141581 -6.5119832 -6.5119832 -6.5116680 -6.5116680 -6.5045580 -6.5045580 -6.5045129 -6.5045129 -5.7618850 -5.7618850 -3.3045478 -3.3045478 -3.2771623 -3.2771623 -3.2564631 -3.2564631 -1.5120869 -1.5120869 -1.5104580 -1.5104580 -1.5071443 -1.5071443 -1.5044418 -1.5044418 -1.5036512 -1.5036512 -1.5034175 -1.5034175 -1.5022965 -1.5022965 -1.5006578 -1.5006578 -1.4986490 -1.4986490 -1.4969332 -1.4969332 -0.1327818 -0.1327818 -0.0451207 -0.0451207 0.3075833 0.3075833 0.3620768 0.3620768 0.4250141 0.4250141 0.4612350 0.4612350 0.4893844 0.4893844 0.5048078 0.5048078 0.5461609 0.5461609 0.6594845 0.6594845 0.7203589 0.7203589 0.7549889 0.7549889 0.8697568 0.8697568 1.0027020 1.0027020 1.1131914 1.1131914 1.1807700 1.1807700 1.2372923 1.2372923 1.3288813 1.3288813 1.4180934 1.4180934 1.5443566 1.5443566 1.6011191 1.6011191 1.7582323 1.7582323 1.7999908 1.7999908 1.8209302 1.8209302 1.9009210 1.9009210 1.9759890 1.9759890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.33333 3512 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141890 -6.5141890 -6.5141635 -6.5141635 -6.5119768 -6.5119768 -6.5116658 -6.5116658 -6.5045552 -6.5045552 -6.5045066 -6.5045066 -5.7618807 -5.7618807 -3.3046240 -3.3046240 -3.2771545 -3.2771545 -3.2564557 -3.2564557 -1.5118165 -1.5118165 -1.5105526 -1.5105526 -1.5072917 -1.5072917 -1.5043090 -1.5043090 -1.5036886 -1.5036886 -1.5032108 -1.5032108 -1.5021832 -1.5021832 -1.5003835 -1.5003835 -1.4985693 -1.4985693 -1.4969078 -1.4969078 -0.1209853 -0.1209853 -0.0320777 -0.0320777 0.2950070 0.2950070 0.3490419 0.3490419 0.4213750 0.4213750 0.4551980 0.4551980 0.4881400 0.4881400 0.5018575 0.5018575 0.5513220 0.5513220 0.6583154 0.6583154 0.7247824 0.7247824 0.7633208 0.7633208 0.8690296 0.8690296 0.9928370 0.9928370 1.0925089 1.0925089 1.1643099 1.1643099 1.2176845 1.2176845 1.3197234 1.3197234 1.4261442 1.4261442 1.5503370 1.5503370 1.5810376 1.5810376 1.7473134 1.7473134 1.7994508 1.7994508 1.8507455 1.8507455 1.9298094 1.9298094 1.9919536 1.9919536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.35556 3513 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141985 -6.5141985 -6.5141719 -6.5141719 -6.5119771 -6.5119771 -6.5116658 -6.5116658 -6.5045549 -6.5045549 -6.5045067 -6.5045067 -5.7618767 -5.7618767 -3.3046947 -3.3046947 -3.2771480 -3.2771480 -3.2564500 -3.2564500 -1.5116296 -1.5116296 -1.5106686 -1.5106686 -1.5074428 -1.5074428 -1.5043962 -1.5043962 -1.5038620 -1.5038620 -1.5028462 -1.5028462 -1.5021194 -1.5021194 -1.5001197 -1.5001197 -1.4985466 -1.4985466 -1.4969444 -1.4969444 -0.1090424 -0.1090424 -0.0187347 -0.0187347 0.2801818 0.2801818 0.3320375 0.3320375 0.4228708 0.4228708 0.4500255 0.4500255 0.4857820 0.4857820 0.5009568 0.5009568 0.5564585 0.5564585 0.6582723 0.6582723 0.7295445 0.7295445 0.7719819 0.7719819 0.8665662 0.8665662 0.9871154 0.9871154 1.0719575 1.0719575 1.1462423 1.1462423 1.1991319 1.1991319 1.3153792 1.3153792 1.4359639 1.4359639 1.5417880 1.5417880 1.5774229 1.5774229 1.7257481 1.7257481 1.7908722 1.7908722 1.8935927 1.8935927 1.9423003 1.9423003 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11630.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.37778 3514 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142064 -6.5142064 -6.5141770 -6.5141770 -6.5119811 -6.5119811 -6.5116671 -6.5116671 -6.5045567 -6.5045567 -6.5045061 -6.5045061 -5.7618732 -5.7618732 -3.3047577 -3.3047577 -3.2771426 -3.2771426 -3.2564452 -3.2564452 -1.5115695 -1.5115695 -1.5106930 -1.5106930 -1.5076293 -1.5076293 -1.5045522 -1.5045522 -1.5040176 -1.5040176 -1.5024876 -1.5024876 -1.5019749 -1.5019749 -1.4998761 -1.4998761 -1.4985228 -1.4985228 -1.4970185 -1.4970185 -0.0972352 -0.0972352 -0.0053809 -0.0053809 0.2646898 0.2646898 0.3129650 0.3129650 0.4270820 0.4270820 0.4461980 0.4461980 0.4830736 0.4830736 0.5009314 0.5009314 0.5613373 0.5613373 0.6589778 0.6589778 0.7341429 0.7341429 0.7804793 0.7804793 0.8628997 0.8628997 0.9856245 0.9856245 1.0528722 1.0528722 1.1270167 1.1270167 1.1810843 1.1810843 1.3162383 1.3162383 1.4452163 1.4452163 1.5241808 1.5241808 1.5864671 1.5864671 1.7028530 1.7028530 1.7781620 1.7781620 1.9342473 1.9342473 1.9528165 1.9528165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.40000 3515 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142160 -6.5142160 -6.5141833 -6.5141833 -6.5119784 -6.5119784 -6.5116663 -6.5116663 -6.5045554 -6.5045554 -6.5045033 -6.5045033 -5.7618701 -5.7618701 -3.3048125 -3.3048125 -3.2771371 -3.2771371 -3.2564404 -3.2564404 -1.5115878 -1.5115878 -1.5106309 -1.5106309 -1.5077290 -1.5077290 -1.5046582 -1.5046582 -1.5041606 -1.5041606 -1.5022999 -1.5022999 -1.5017376 -1.5017376 -1.4996564 -1.4996564 -1.4984928 -1.4984928 -1.4969968 -1.4969968 -0.0859454 -0.0859454 0.0075715 0.0075715 0.2499112 0.2499112 0.2934945 0.2934945 0.4313227 0.4313227 0.4447897 0.4447897 0.4803939 0.4803939 0.5010714 0.5010714 0.5657682 0.5657682 0.6600733 0.6600733 0.7380872 0.7380872 0.7883916 0.7883916 0.8589980 0.8589980 0.9875787 0.9875787 1.0364001 1.0364001 1.1077722 1.1077722 1.1634727 1.1634727 1.3216918 1.3216918 1.4495721 1.4495721 1.5113973 1.5113973 1.5980275 1.5980275 1.6806857 1.6806857 1.7630898 1.7630898 1.9546534 1.9546534 1.9803551 1.9803551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1078.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.42222 3516 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142224 -6.5142224 -6.5141870 -6.5141870 -6.5119749 -6.5119749 -6.5116658 -6.5116658 -6.5045543 -6.5045543 -6.5045003 -6.5045003 -5.7618676 -5.7618676 -3.3048576 -3.3048576 -3.2771327 -3.2771327 -3.2564362 -3.2564362 -1.5116165 -1.5116165 -1.5105447 -1.5105447 -1.5078254 -1.5078254 -1.5047437 -1.5047437 -1.5042388 -1.5042388 -1.5022145 -1.5022145 -1.5014470 -1.5014470 -1.4994663 -1.4994663 -1.4984703 -1.4984703 -1.4969502 -1.4969502 -0.0756680 -0.0756680 0.0195472 0.0195472 0.2370849 0.2370849 0.2748847 0.2748847 0.4328414 0.4328414 0.4474654 0.4474654 0.4777595 0.4777595 0.5010797 0.5010797 0.5695729 0.5695729 0.6613021 0.6613021 0.7409544 0.7409544 0.7954806 0.7954806 0.8556535 0.8556535 0.9915886 0.9915886 1.0237140 1.0237140 1.0896607 1.0896607 1.1468224 1.1468224 1.3307697 1.3307697 1.4433641 1.4433641 1.5105203 1.5105203 1.6091322 1.6091322 1.6608306 1.6608306 1.7467697 1.7467697 1.9660044 1.9660044 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3517.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1078.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.44444 3517 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142273 -6.5142273 -6.5141905 -6.5141905 -6.5119745 -6.5119745 -6.5116653 -6.5116653 -6.5045542 -6.5045542 -6.5044986 -6.5044986 -5.7618656 -5.7618656 -3.3048923 -3.3048923 -3.2771295 -3.2771295 -3.2564333 -3.2564333 -1.5116607 -1.5116607 -1.5104722 -1.5104722 -1.5078972 -1.5078972 -1.5048165 -1.5048165 -1.5043166 -1.5043166 -1.5021681 -1.5021681 -1.5012310 -1.5012310 -1.4993198 -1.4993198 -1.4984522 -1.4984522 -1.4969508 -1.4969508 -0.0670198 -0.0670198 0.0297812 0.0297812 0.2273238 0.2273238 0.2582795 0.2582795 0.4322898 0.4322898 0.4528453 0.4528453 0.4750221 0.4750221 0.5009129 0.5009129 0.5725941 0.5725941 0.6624374 0.6624374 0.7425749 0.7425749 0.8016662 0.8016662 0.8530348 0.8530348 0.9955271 0.9955271 1.0162735 1.0162735 1.0738130 1.0738130 1.1320987 1.1320987 1.3426153 1.3426153 1.4286803 1.4286803 1.5194526 1.5194526 1.6144575 1.6144575 1.6485022 1.6485022 1.7303183 1.7303183 1.9774581 1.9774581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1090.355 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.46667 3518 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142355 -6.5142355 -6.5141949 -6.5141949 -6.5119749 -6.5119749 -6.5116666 -6.5116666 -6.5045535 -6.5045535 -6.5044967 -6.5044967 -5.7618644 -5.7618644 -3.3049164 -3.3049164 -3.2771272 -3.2771272 -3.2564314 -3.2564314 -1.5117051 -1.5117051 -1.5104091 -1.5104091 -1.5080360 -1.5080360 -1.5048959 -1.5048959 -1.5043962 -1.5043962 -1.5021489 -1.5021489 -1.5010802 -1.5010802 -1.4992245 -1.4992245 -1.4984722 -1.4984722 -1.4969402 -1.4969402 -0.0606930 -0.0606930 0.0373673 0.0373673 0.2214256 0.2214256 0.2450181 0.2450181 0.4314730 0.4314730 0.4586067 0.4586067 0.4719564 0.4719564 0.5006603 0.5006603 0.5746961 0.5746961 0.6633048 0.6633048 0.7431916 0.7431916 0.8066598 0.8066598 0.8509807 0.8509807 0.9970814 0.9970814 1.0149532 1.0149532 1.0615827 1.0615827 1.1206616 1.1206616 1.3563872 1.3563872 1.4113324 1.4113324 1.5316971 1.5316971 1.6067686 1.6067686 1.6510517 1.6510517 1.7151771 1.7151771 1.9885731 1.9885731 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36364 0.48889 3519 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142367 -6.5142367 -6.5141953 -6.5141953 -6.5119787 -6.5119787 -6.5116673 -6.5116673 -6.5045537 -6.5045537 -6.5044982 -6.5044982 -5.7618637 -5.7618637 -3.3049281 -3.3049281 -3.2771262 -3.2771262 -3.2564309 -3.2564309 -1.5117293 -1.5117293 -1.5103876 -1.5103876 -1.5080460 -1.5080460 -1.5049260 -1.5049260 -1.5044030 -1.5044030 -1.5021977 -1.5021977 -1.5010425 -1.5010425 -1.4991675 -1.4991675 -1.4984931 -1.4984931 -1.4969378 -1.4969378 -0.0573289 -0.0573289 0.0414349 0.0414349 0.2192408 0.2192408 0.2370764 0.2370764 0.4309929 0.4309929 0.4638167 0.4638167 0.4683335 0.4683335 0.5004762 0.5004762 0.5757741 0.5757741 0.6637735 0.6637735 0.7433060 0.7433060 0.8096376 0.8096376 0.8496767 0.8496767 0.9970380 0.9970380 1.0164156 1.0164156 1.0546805 1.0546805 1.1142311 1.1142311 1.3701914 1.3701914 1.3954368 1.3954368 1.5415075 1.5415075 1.5967979 1.5967979 1.6582306 1.6582306 1.7044379 1.7044379 1.9967418 1.9967418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.00000 3520 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140853 -6.5140853 -6.5140710 -6.5140710 -6.5120029 -6.5120029 -6.5116660 -6.5116660 -6.5045651 -6.5045651 -6.5045301 -6.5045301 -5.7619323 -5.7619323 -3.3037128 -3.3037128 -3.2772401 -3.2772401 -3.2565313 -3.2565313 -1.5161379 -1.5161379 -1.5103852 -1.5103852 -1.5084775 -1.5084775 -1.5053314 -1.5053314 -1.5032618 -1.5032618 -1.5029038 -1.5029038 -1.5015758 -1.5015758 -1.5013951 -1.5013951 -1.4989397 -1.4989397 -1.4969453 -1.4969453 -0.2177996 -0.2177996 -0.1492281 -0.1492281 0.3005729 0.3005729 0.4022126 0.4022126 0.4720078 0.4720078 0.4918930 0.4918930 0.5157887 0.5157887 0.5214621 0.5214621 0.5397849 0.5397849 0.6912164 0.6912164 0.8334638 0.8334638 0.8999160 0.8999160 0.9399337 0.9399337 1.0821508 1.0821508 1.1600289 1.1600289 1.2430548 1.2430548 1.3285111 1.3285111 1.4545294 1.4545294 1.4989590 1.4989590 1.5806477 1.5806477 1.6479881 1.6479881 1.6565904 1.6565904 1.6914813 1.6914813 1.7346289 1.7346289 1.7738564 1.7738564 1.8648478 1.8648478 1.9113401 1.9113401 1.9616822 1.9616822 1.9952505 1.9952505 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.02222 3521 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140808 -6.5140808 -6.5140720 -6.5140720 -6.5120009 -6.5120009 -6.5116643 -6.5116643 -6.5045650 -6.5045650 -6.5045278 -6.5045278 -5.7619318 -5.7619318 -3.3037185 -3.3037185 -3.2772384 -3.2772384 -3.2565307 -3.2565307 -1.5160887 -1.5160887 -1.5102549 -1.5102549 -1.5084381 -1.5084381 -1.5053048 -1.5053048 -1.5032566 -1.5032566 -1.5028526 -1.5028526 -1.5016186 -1.5016186 -1.5014171 -1.5014171 -1.4988980 -1.4988980 -1.4969309 -1.4969309 -0.2173196 -0.2173196 -0.1487058 -0.1487058 0.3009771 0.3009771 0.4021802 0.4021802 0.4721339 0.4721339 0.4912050 0.4912050 0.5141034 0.5141034 0.5239909 0.5239909 0.5398601 0.5398601 0.6913215 0.6913215 0.8333952 0.8333952 0.8944674 0.8944674 0.9330250 0.9330250 1.0832687 1.0832687 1.1684344 1.1684344 1.2440084 1.2440084 1.3324719 1.3324719 1.4511622 1.4511622 1.4940532 1.4940532 1.5737989 1.5737989 1.6379518 1.6379518 1.6675524 1.6675524 1.6889118 1.6889118 1.7345737 1.7345737 1.7821324 1.7821324 1.8702137 1.8702137 1.9146723 1.9146723 1.9639167 1.9639167 1.9957056 1.9957056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.04444 3522 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140810 -6.5140810 -6.5140706 -6.5140706 -6.5120002 -6.5120002 -6.5116640 -6.5116640 -6.5045646 -6.5045646 -6.5045277 -6.5045277 -5.7619308 -5.7619308 -3.3037356 -3.3037356 -3.2772368 -3.2772368 -3.2565293 -3.2565293 -1.5159592 -1.5159592 -1.5101010 -1.5101010 -1.5084626 -1.5084626 -1.5053284 -1.5053284 -1.5032353 -1.5032353 -1.5028241 -1.5028241 -1.5016469 -1.5016469 -1.5014569 -1.5014569 -1.4988911 -1.4988911 -1.4969294 -1.4969294 -0.2158809 -0.2158809 -0.1471398 -0.1471398 0.3021806 0.3021806 0.4020531 0.4020531 0.4724762 0.4724762 0.4893457 0.4893457 0.5119088 0.5119088 0.5283328 0.5283328 0.5402143 0.5402143 0.6916035 0.6916035 0.8329353 0.8329353 0.8796380 0.8796380 0.9149903 0.9149903 1.0859974 1.0859974 1.1907702 1.1907702 1.2465120 1.2465120 1.3433393 1.3433393 1.4400828 1.4400828 1.4852505 1.4852505 1.5545308 1.5545308 1.6223464 1.6223464 1.6673419 1.6673419 1.6971633 1.6971633 1.7380132 1.7380132 1.8027686 1.8027686 1.8851952 1.8851952 1.9216050 1.9216050 1.9702880 1.9702880 1.9973506 1.9973506 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.06667 3523 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140864 -6.5140864 -6.5140813 -6.5140813 -6.5120018 -6.5120018 -6.5116670 -6.5116670 -6.5045654 -6.5045654 -6.5045310 -6.5045310 -5.7619293 -5.7619293 -3.3037660 -3.3037660 -3.2772346 -3.2772346 -3.2565276 -3.2565276 -1.5158421 -1.5158421 -1.5099118 -1.5099118 -1.5085766 -1.5085766 -1.5054519 -1.5054519 -1.5032384 -1.5032384 -1.5027933 -1.5027933 -1.5017897 -1.5017897 -1.5015562 -1.5015562 -1.4989146 -1.4989146 -1.4969441 -1.4969441 -0.2134873 -0.2134873 -0.1445325 -0.1445325 0.3041622 0.3041622 0.4017480 0.4017480 0.4729755 0.4729755 0.4868196 0.4868196 0.5103733 0.5103733 0.5320201 0.5320201 0.5415007 0.5415007 0.6920478 0.6920478 0.8306052 0.8306052 0.8597220 0.8597220 0.8908014 0.8908014 1.0891807 1.0891807 1.2214139 1.2214139 1.2498979 1.2498979 1.3564624 1.3564624 1.4249824 1.4249824 1.4783989 1.4783989 1.5299966 1.5299966 1.6012441 1.6012441 1.6472013 1.6472013 1.7211103 1.7211103 1.7468620 1.7468620 1.8315085 1.8315085 1.9039719 1.9039719 1.9289361 1.9289361 1.9778764 1.9778764 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.020 608.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.08889 3524 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140861 -6.5140861 -6.5140824 -6.5140824 -6.5120006 -6.5120006 -6.5116664 -6.5116664 -6.5045639 -6.5045639 -6.5045307 -6.5045307 -5.7619270 -5.7619270 -3.3038051 -3.3038051 -3.2772308 -3.2772308 -3.2565243 -3.2565243 -1.5155614 -1.5155614 -1.5095905 -1.5095905 -1.5086548 -1.5086548 -1.5054967 -1.5054967 -1.5031873 -1.5031873 -1.5027215 -1.5027215 -1.5018684 -1.5018684 -1.5016372 -1.5016372 -1.4988961 -1.4988961 -1.4969410 -1.4969410 -0.2101446 -0.2101446 -0.1408876 -0.1408876 0.3068857 0.3068857 0.4011379 0.4011379 0.4735177 0.4735177 0.4842330 0.4842330 0.5095068 0.5095068 0.5334089 0.5334089 0.5446140 0.5446140 0.6926213 0.6926213 0.8196226 0.8196226 0.8434465 0.8434465 0.8652855 0.8652855 1.0919612 1.0919612 1.2522319 1.2522319 1.2562197 1.2562197 1.3591435 1.3591435 1.4198039 1.4198039 1.4728581 1.4728581 1.5080450 1.5080450 1.5772345 1.5772345 1.6220851 1.6220851 1.7336518 1.7336518 1.7729990 1.7729990 1.8632496 1.8632496 1.9141691 1.9141691 1.9401887 1.9401887 1.9846793 1.9846793 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.11111 3525 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140898 -6.5140898 -6.5140861 -6.5140861 -6.5119991 -6.5119991 -6.5116679 -6.5116679 -6.5045629 -6.5045629 -6.5045301 -6.5045301 -5.7619242 -5.7619242 -3.3038542 -3.3038542 -3.2772265 -3.2772265 -3.2565201 -3.2565201 -1.5152864 -1.5152864 -1.5092364 -1.5092364 -1.5087590 -1.5087590 -1.5055873 -1.5055873 -1.5031352 -1.5031352 -1.5026545 -1.5026545 -1.5019783 -1.5019783 -1.5016990 -1.5016990 -1.4988755 -1.4988755 -1.4969478 -1.4969478 -0.2058626 -0.2058626 -0.1362115 -0.1362115 0.3102911 0.3102911 0.4000529 0.4000529 0.4738940 0.4738940 0.4820983 0.4820983 0.5092118 0.5092118 0.5326184 0.5326184 0.5486419 0.5486419 0.6932232 0.6932232 0.7970900 0.7970900 0.8272389 0.8272389 0.8497826 0.8497826 1.0938443 1.0938443 1.2565328 1.2565328 1.2831528 1.2831528 1.3492369 1.3492369 1.4217315 1.4217315 1.4755841 1.4755841 1.4934561 1.4934561 1.5544584 1.5544584 1.5955163 1.5955163 1.7381784 1.7381784 1.8099022 1.8099022 1.8830613 1.8830613 1.9218729 1.9218729 1.9482947 1.9482947 1.9988591 1.9988591 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.13333 3526 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141007 -6.5141007 -6.5140958 -6.5140958 -6.5119993 -6.5119993 -6.5116691 -6.5116691 -6.5045632 -6.5045632 -6.5045302 -6.5045302 -5.7619210 -5.7619210 -3.3039136 -3.3039136 -3.2772218 -3.2772218 -3.2565156 -3.2565156 -1.5150041 -1.5150041 -1.5089723 -1.5089723 -1.5088012 -1.5088012 -1.5057355 -1.5057355 -1.5031197 -1.5031197 -1.5025901 -1.5025901 -1.5020604 -1.5020604 -1.5018752 -1.5018752 -1.4988705 -1.4988705 -1.4969546 -1.4969546 -0.2006540 -0.2006540 -0.1305129 -0.1305129 0.3142831 0.3142831 0.3983107 0.3983107 0.4738295 0.4738295 0.4807934 0.4807934 0.5094615 0.5094615 0.5302269 0.5302269 0.5520327 0.5520327 0.6936457 0.6936457 0.7726297 0.7726297 0.8017818 0.8017818 0.8477561 0.8477561 1.0944398 1.0944398 1.2580830 1.2580830 1.2885583 1.2885583 1.3479191 1.3479191 1.4161757 1.4161757 1.4763019 1.4763019 1.5029278 1.5029278 1.5364947 1.5364947 1.5717140 1.5717140 1.7415788 1.7415788 1.8480684 1.8480684 1.8745178 1.8745178 1.9382113 1.9382113 1.9572937 1.9572937 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.15556 3527 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141085 -6.5141085 -6.5141024 -6.5141024 -6.5119970 -6.5119970 -6.5116707 -6.5116707 -6.5045623 -6.5045623 -6.5045290 -6.5045290 -5.7619172 -5.7619172 -3.3039804 -3.3039804 -3.2772160 -3.2772160 -3.2565101 -3.2565101 -1.5146791 -1.5146791 -1.5090978 -1.5090978 -1.5083549 -1.5083549 -1.5058811 -1.5058811 -1.5030939 -1.5030939 -1.5025259 -1.5025259 -1.5021395 -1.5021395 -1.5019789 -1.5019789 -1.4988432 -1.4988432 -1.4969558 -1.4969558 -0.1945363 -0.1945363 -0.1238035 -0.1238035 0.3187242 0.3187242 0.3957442 0.3957442 0.4731747 0.4731747 0.4804052 0.4804052 0.5102855 0.5102855 0.5262399 0.5262399 0.5536749 0.5536749 0.6934287 0.6934287 0.7507956 0.7507956 0.7762858 0.7762858 0.8489064 0.8489064 1.0932669 1.0932669 1.2527211 1.2527211 1.2785643 1.2785643 1.3433244 1.3433244 1.4179472 1.4179472 1.4688550 1.4688550 1.5193537 1.5193537 1.5281152 1.5281152 1.5658161 1.5658161 1.7449454 1.7449454 1.8492748 1.8492748 1.8897821 1.8897821 1.9345576 1.9345576 1.9801676 1.9801676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1204.742 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.17778 3528 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141216 -6.5141216 -6.5141097 -6.5141097 -6.5119932 -6.5119932 -6.5116725 -6.5116725 -6.5045610 -6.5045610 -6.5045303 -6.5045303 -5.7619131 -5.7619131 -3.3040543 -3.3040543 -3.2772092 -3.2772092 -3.2565044 -3.2565044 -1.5143074 -1.5143074 -1.5092702 -1.5092702 -1.5078597 -1.5078597 -1.5060511 -1.5060511 -1.5031070 -1.5031070 -1.5025569 -1.5025569 -1.5022477 -1.5022477 -1.5020058 -1.5020058 -1.4988369 -1.4988369 -1.4969428 -1.4969428 -0.1875326 -0.1875326 -0.1160983 -0.1160983 0.3233892 0.3233892 0.3922276 0.3922276 0.4719576 0.4719576 0.4806377 0.4806377 0.5113904 0.5113904 0.5206530 0.5206530 0.5526885 0.5526885 0.6915736 0.6915736 0.7341286 0.7341286 0.7539902 0.7539902 0.8510950 0.8510950 1.0896380 1.0896380 1.2360523 1.2360523 1.2722356 1.2722356 1.3273603 1.3273603 1.4081288 1.4081288 1.4797474 1.4797474 1.5049572 1.5049572 1.5364144 1.5364144 1.5951045 1.5951045 1.7481617 1.7481617 1.8249292 1.8249292 1.9110547 1.9110547 1.9348983 1.9348983 1.9908102 1.9908102 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.20000 3529 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141288 -6.5141288 -6.5141159 -6.5141159 -6.5119912 -6.5119912 -6.5116710 -6.5116710 -6.5045587 -6.5045587 -6.5045288 -6.5045288 -5.7619085 -5.7619085 -3.3041322 -3.3041322 -3.2772015 -3.2772015 -3.2564977 -3.2564977 -1.5138930 -1.5138930 -1.5094452 -1.5094452 -1.5073432 -1.5073432 -1.5061322 -1.5061322 -1.5031278 -1.5031278 -1.5026301 -1.5026301 -1.5023306 -1.5023306 -1.5018805 -1.5018805 -1.4987968 -1.4987968 -1.4969437 -1.4969437 -0.1796725 -0.1796725 -0.1074190 -0.1074190 0.3279076 0.3279076 0.3877316 0.3877316 0.4700458 0.4700458 0.4811362 0.4811362 0.5092140 0.5092140 0.5168200 0.5168200 0.5486649 0.5486649 0.6868295 0.6868295 0.7238795 0.7238795 0.7374339 0.7374339 0.8538513 0.8538513 1.0827778 1.0827778 1.2158158 1.2158158 1.2630883 1.2630883 1.3133724 1.3133724 1.3858923 1.3858923 1.4648146 1.4648146 1.5276617 1.5276617 1.5475159 1.5475159 1.6361519 1.6361519 1.7501913 1.7501913 1.8016753 1.8016753 1.8947882 1.8947882 1.9606556 1.9606556 1.9969867 1.9969867 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.531 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.22222 3530 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141398 -6.5141398 -6.5141343 -6.5141343 -6.5119913 -6.5119913 -6.5116706 -6.5116706 -6.5045580 -6.5045580 -6.5045284 -6.5045284 -5.7619038 -5.7619038 -3.3042146 -3.3042146 -3.2771936 -3.2771936 -3.2564909 -3.2564909 -1.5134901 -1.5134901 -1.5097361 -1.5097361 -1.5069482 -1.5069482 -1.5062095 -1.5062095 -1.5032197 -1.5032197 -1.5028166 -1.5028166 -1.5024208 -1.5024208 -1.5016984 -1.5016984 -1.4987603 -1.4987603 -1.4969578 -1.4969578 -0.1709955 -0.1709955 -0.0977930 -0.0977930 0.3316215 0.3316215 0.3823800 0.3823800 0.4669304 0.4669304 0.4812900 0.4812900 0.5004778 0.5004778 0.5183725 0.5183725 0.5421994 0.5421994 0.6795316 0.6795316 0.7177019 0.7177019 0.7297275 0.7297275 0.8569534 0.8569534 1.0721849 1.0721849 1.1960469 1.1960469 1.2470458 1.2470458 1.3052443 1.3052443 1.3628868 1.3628868 1.4416014 1.4416014 1.5420557 1.5420557 1.5834640 1.5834640 1.6754969 1.6754969 1.7492851 1.7492851 1.7867142 1.7867142 1.8715972 1.8715972 1.9779581 1.9779581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.24444 3531 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141486 -6.5141486 -6.5141418 -6.5141418 -6.5119889 -6.5119889 -6.5116698 -6.5116698 -6.5045560 -6.5045560 -6.5045262 -6.5045262 -5.7618991 -5.7618991 -3.3042989 -3.3042989 -3.2771856 -3.2771856 -3.2564839 -3.2564839 -1.5131086 -1.5131086 -1.5099086 -1.5099086 -1.5067955 -1.5067955 -1.5059433 -1.5059433 -1.5033322 -1.5033322 -1.5029800 -1.5029800 -1.5024379 -1.5024379 -1.5014674 -1.5014674 -1.4987342 -1.4987342 -1.4969394 -1.4969394 -0.1615537 -0.1615537 -0.0872571 -0.0872571 0.3333746 0.3333746 0.3765845 0.3765845 0.4616321 0.4616321 0.4790038 0.4790038 0.4927460 0.4927460 0.5195060 0.5195060 0.5359231 0.5359231 0.6717891 0.6717891 0.7138570 0.7138570 0.7301916 0.7301916 0.8602143 0.8602143 1.0581351 1.0581351 1.1763900 1.1763900 1.2290537 1.2290537 1.2954137 1.2954137 1.3456967 1.3456967 1.4209908 1.4209908 1.5509464 1.5509464 1.6274742 1.6274742 1.6952677 1.6952677 1.7556092 1.7556092 1.7874642 1.7874642 1.8473397 1.8473397 1.9862625 1.9862625 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.26667 3532 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141598 -6.5141598 -6.5141495 -6.5141495 -6.5119867 -6.5119867 -6.5116683 -6.5116683 -6.5045534 -6.5045534 -6.5045223 -6.5045223 -5.7618943 -5.7618943 -3.3043836 -3.3043836 -3.2771775 -3.2771775 -3.2564761 -3.2564761 -1.5127379 -1.5127379 -1.5101067 -1.5101067 -1.5068899 -1.5068899 -1.5054352 -1.5054352 -1.5034633 -1.5034633 -1.5031425 -1.5031425 -1.5024046 -1.5024046 -1.5012116 -1.5012116 -1.4986659 -1.4986659 -1.4969393 -1.4969393 -0.1514148 -0.1514148 -0.0758607 -0.0758607 0.3314628 0.3314628 0.3709424 0.3709424 0.4530080 0.4530080 0.4727438 0.4727438 0.4905821 0.4905821 0.5156162 0.5156162 0.5350842 0.5350842 0.6653485 0.6653485 0.7131276 0.7131276 0.7349202 0.7349202 0.8633815 0.8633815 1.0417874 1.0417874 1.1553886 1.1553886 1.2130523 1.2130523 1.2777063 1.2777063 1.3371455 1.3371455 1.4058583 1.4058583 1.5600714 1.5600714 1.6592173 1.6592173 1.6965464 1.6965464 1.7709781 1.7709781 1.8074547 1.8074547 1.8285258 1.8285258 1.9905973 1.9905973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.28889 3533 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141675 -6.5141675 -6.5141484 -6.5141484 -6.5119846 -6.5119846 -6.5116676 -6.5116676 -6.5045519 -6.5045519 -6.5045195 -6.5045195 -5.7618895 -5.7618895 -3.3044663 -3.3044663 -3.2771697 -3.2771697 -3.2564691 -3.2564691 -1.5123631 -1.5123631 -1.5102717 -1.5102717 -1.5070026 -1.5070026 -1.5047983 -1.5047983 -1.5035705 -1.5035705 -1.5033072 -1.5033072 -1.5023511 -1.5023511 -1.5009289 -1.5009289 -1.4986312 -1.4986312 -1.4969392 -1.4969392 -0.1406671 -0.1406671 -0.0636702 -0.0636702 0.3245990 0.3245990 0.3650725 0.3650725 0.4425896 0.4425896 0.4662446 0.4662446 0.4908163 0.4908163 0.5086416 0.5086416 0.5390673 0.5390673 0.6608940 0.6608940 0.7147768 0.7147768 0.7421725 0.7421725 0.8660843 0.8660843 1.0247910 1.0247910 1.1327953 1.1327953 1.1989473 1.1989473 1.2551549 1.2551549 1.3324821 1.3324821 1.3985326 1.3985326 1.5696145 1.5696145 1.6482335 1.6482335 1.7248854 1.7248854 1.7779917 1.7779917 1.8039271 1.8039271 1.8586720 1.8586720 1.9916190 1.9916190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.31111 3534 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141786 -6.5141786 -6.5141554 -6.5141554 -6.5119825 -6.5119825 -6.5116663 -6.5116663 -6.5045503 -6.5045503 -6.5045168 -6.5045168 -5.7618850 -5.7618850 -3.3045473 -3.3045473 -3.2771621 -3.2771621 -3.2564623 -3.2564623 -1.5120632 -1.5120632 -1.5104321 -1.5104321 -1.5071567 -1.5071567 -1.5044174 -1.5044174 -1.5036055 -1.5036055 -1.5034146 -1.5034146 -1.5022732 -1.5022732 -1.5006529 -1.5006529 -1.4985847 -1.4985847 -1.4969396 -1.4969396 -0.1294303 -0.1294303 -0.0507812 -0.0507812 0.3132156 0.3132156 0.3565935 0.3565935 0.4345647 0.4345647 0.4603569 0.4603569 0.4907056 0.4907056 0.5029822 0.5029822 0.5447050 0.5447050 0.6583300 0.6583300 0.7179144 0.7179144 0.7511721 0.7511721 0.8677761 0.8677761 1.0088865 1.0088865 1.1095599 1.1095599 1.1845630 1.1845630 1.2317056 1.2317056 1.3286367 1.3286367 1.3991383 1.3991383 1.5786079 1.5786079 1.6261276 1.6261276 1.7375159 1.7375159 1.7813726 1.7813726 1.8153586 1.8153586 1.9040944 1.9040944 1.9887612 1.9887612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.33333 3535 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141893 -6.5141893 -6.5141647 -6.5141647 -6.5119798 -6.5119798 -6.5116656 -6.5116656 -6.5045498 -6.5045498 -6.5045136 -6.5045136 -5.7618807 -5.7618807 -3.3046242 -3.3046242 -3.2771549 -3.2771549 -3.2564559 -3.2564559 -1.5118240 -1.5118240 -1.5105525 -1.5105525 -1.5073162 -1.5073162 -1.5043414 -1.5043414 -1.5037084 -1.5037084 -1.5032318 -1.5032318 -1.5021840 -1.5021840 -1.5003890 -1.5003890 -1.4985454 -1.4985454 -1.4969333 -1.4969333 -0.1178630 -0.1178630 -0.0373230 -0.0373230 0.2988067 0.2988067 0.3434739 0.3434739 0.4314673 0.4314673 0.4549875 0.4549875 0.4888837 0.4888837 0.5004447 0.5004447 0.5509563 0.5509563 0.6572762 0.6572762 0.7220079 0.7220079 0.7613007 0.7613007 0.8677599 0.8677599 0.9957156 0.9957156 1.0867997 1.0867997 1.1681431 1.1681431 1.2090857 1.2090857 1.3267062 1.3267062 1.4054561 1.4054561 1.5810423 1.5810423 1.6097083 1.6097083 1.7226548 1.7226548 1.7848726 1.7848726 1.8529869 1.8529869 1.9411813 1.9411813 1.9917169 1.9917169 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.35556 3536 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141991 -6.5141991 -6.5141728 -6.5141728 -6.5119810 -6.5119810 -6.5116655 -6.5116655 -6.5045494 -6.5045494 -6.5045145 -6.5045145 -5.7618768 -5.7618768 -3.3046951 -3.3046951 -3.2771483 -3.2771483 -3.2564509 -3.2564509 -1.5116676 -1.5116676 -1.5106451 -1.5106451 -1.5074661 -1.5074661 -1.5044224 -1.5044224 -1.5038581 -1.5038581 -1.5028518 -1.5028518 -1.5021672 -1.5021672 -1.5001430 -1.5001430 -1.4985264 -1.4985264 -1.4969551 -1.4969551 -0.1061765 -0.1061765 -0.0234820 -0.0234820 0.2828419 0.2828419 0.3263587 0.3263587 0.4325500 0.4325500 0.4504836 0.4504836 0.4859265 0.4859265 0.5001808 0.5001808 0.5573777 0.5573777 0.6573025 0.6573025 0.7267732 0.7267732 0.7719265 0.7719265 0.8654121 0.8654121 0.9866373 0.9866373 1.0654217 1.0654217 1.1494410 1.1494410 1.1877134 1.1877134 1.3281094 1.3281094 1.4151069 1.4151069 1.5653646 1.5653646 1.6120781 1.6120781 1.7011683 1.7011683 1.7858651 1.7858651 1.8967412 1.8967412 1.9502247 1.9502247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.37778 3537 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142019 -6.5142019 -6.5141758 -6.5141758 -6.5119799 -6.5119799 -6.5116650 -6.5116650 -6.5045487 -6.5045487 -6.5045119 -6.5045119 -5.7618732 -5.7618732 -3.3047575 -3.3047575 -3.2771424 -3.2771424 -3.2564456 -3.2564456 -1.5115661 -1.5115661 -1.5106229 -1.5106229 -1.5075953 -1.5075953 -1.5045256 -1.5045256 -1.5040023 -1.5040023 -1.5024875 -1.5024875 -1.5019987 -1.5019987 -1.4998547 -1.4998547 -1.4985038 -1.4985038 -1.4969496 -1.4969496 -0.0946535 -0.0946535 -0.0095254 -0.0095254 0.2665693 0.2665693 0.3071863 0.3071863 0.4352929 0.4352929 0.4477532 0.4477532 0.4830109 0.4830109 0.5005910 0.5005910 0.5636642 0.5636642 0.6580315 0.6580315 0.7320315 0.7320315 0.7823578 0.7823578 0.8606709 0.8606709 0.9823082 0.9823082 1.0461863 1.0461863 1.1294423 1.1294423 1.1674864 1.1674864 1.3331407 1.3331407 1.4263621 1.4263621 1.5434834 1.5434834 1.6213534 1.6213534 1.6798795 1.6798795 1.7837049 1.7837049 1.9363295 1.9363295 1.9514026 1.9514026 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.481 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.40000 3538 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142177 -6.5142177 -6.5141848 -6.5141848 -6.5119813 -6.5119813 -6.5116669 -6.5116669 -6.5045517 -6.5045517 -6.5045130 -6.5045130 -5.7618702 -5.7618702 -3.3048132 -3.3048132 -3.2771374 -3.2771374 -3.2564417 -3.2564417 -1.5116045 -1.5116045 -1.5106052 -1.5106052 -1.5077579 -1.5077579 -1.5047301 -1.5047301 -1.5041960 -1.5041960 -1.5023362 -1.5023362 -1.5017773 -1.5017773 -1.4996623 -1.4996623 -1.4984962 -1.4984962 -1.4970202 -1.4970202 -0.0836724 -0.0836724 0.0041510 0.0041510 0.2510917 0.2510917 0.2876629 0.2876629 0.4364326 0.4364326 0.4486753 0.4486753 0.4804449 0.4804449 0.5009810 0.5009810 0.5695250 0.5695250 0.6591040 0.6591040 0.7375772 0.7375772 0.7917544 0.7917544 0.8543869 0.8543869 0.9823554 0.9823554 1.0298161 1.0298161 1.1094519 1.1094519 1.1483965 1.1483965 1.3413938 1.3413938 1.4374903 1.4374903 1.5226413 1.5226413 1.6274982 1.6274982 1.6638536 1.6638536 1.7779852 1.7779852 1.9431598 1.9431598 1.9826729 1.9826729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.42222 3539 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142220 -6.5141881 -6.5141881 -6.5119806 -6.5119806 -6.5116696 -6.5116696 -6.5045502 -6.5045502 -6.5045114 -6.5045114 -5.7618676 -5.7618676 -3.3048578 -3.3048578 -3.2771334 -3.2771334 -3.2564375 -3.2564375 -1.5116535 -1.5116535 -1.5105708 -1.5105708 -1.5078421 -1.5078421 -1.5047839 -1.5047839 -1.5042728 -1.5042728 -1.5022624 -1.5022624 -1.5015061 -1.5015061 -1.4994824 -1.4994824 -1.4984636 -1.4984636 -1.4970369 -1.4970369 -0.0737153 -0.0737153 0.0169752 0.0169752 0.2374585 0.2374585 0.2691268 0.2691268 0.4353679 0.4353679 0.4529041 0.4529041 0.4782039 0.4782039 0.5011658 0.5011658 0.5746898 0.5746898 0.6602787 0.6602787 0.7431249 0.7431249 0.7991322 0.7991322 0.8481351 0.8481351 0.9855800 0.9855800 1.0171030 1.0171030 1.0906514 1.0906514 1.1308282 1.1308282 1.3522888 1.3522888 1.4453834 1.4453834 1.5066141 1.5066141 1.6198535 1.6198535 1.6634037 1.6634037 1.7692545 1.7692545 1.9454979 1.9454979 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.781 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.44444 3540 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142269 -6.5142269 -6.5141919 -6.5141919 -6.5119802 -6.5119802 -6.5116712 -6.5116712 -6.5045510 -6.5045510 -6.5045133 -6.5045133 -5.7618657 -5.7618657 -3.3048925 -3.3048925 -3.2771306 -3.2771306 -3.2564349 -3.2564349 -1.5117046 -1.5117046 -1.5105308 -1.5105308 -1.5079148 -1.5079148 -1.5048625 -1.5048625 -1.5043509 -1.5043509 -1.5022217 -1.5022217 -1.5012939 -1.5012939 -1.4993573 -1.4993573 -1.4984574 -1.4984574 -1.4970696 -1.4970696 -0.0653733 -0.0653733 0.0281343 0.0281343 0.2266589 0.2266589 0.2528146 0.2528146 0.4339215 0.4339215 0.4579365 0.4579365 0.4761355 0.4761355 0.5011228 0.5011228 0.5788799 0.5788799 0.6613446 0.6613446 0.7482322 0.7482322 0.8035638 0.8035638 0.8435391 0.8435391 0.9900351 0.9900351 1.0090020 1.0090020 1.0741420 1.0741420 1.1155465 1.1155465 1.3652591 1.3652591 1.4440574 1.4440574 1.5010987 1.5010987 1.6033479 1.6033479 1.6735946 1.6735946 1.7582359 1.7582359 1.9505532 1.9505532 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1109.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.46667 3541 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142346 -6.5142346 -6.5141932 -6.5141932 -6.5119776 -6.5119776 -6.5116750 -6.5116750 -6.5045520 -6.5045520 -6.5045103 -6.5045103 -5.7618644 -5.7618644 -3.3049161 -3.3049161 -3.2771285 -3.2771285 -3.2564325 -3.2564325 -1.5117318 -1.5117318 -1.5104917 -1.5104917 -1.5080298 -1.5080298 -1.5049506 -1.5049506 -1.5043724 -1.5043724 -1.5021968 -1.5021968 -1.5011211 -1.5011211 -1.4992826 -1.4992826 -1.4984722 -1.4984722 -1.4970210 -1.4970210 -0.0592960 -0.0592960 0.0365774 0.0365774 0.2195045 0.2195045 0.2401299 0.2401299 0.4328213 0.4328213 0.4625095 0.4625095 0.4741142 0.4741142 0.5009531 0.5009531 0.5818454 0.5818454 0.6621486 0.6621486 0.7522940 0.7522940 0.8050615 0.8050615 0.8412809 0.8412809 0.9928176 0.9928176 1.0067233 1.0067233 1.0612433 1.0612433 1.1037840 1.1037840 1.3796159 1.3796159 1.4326917 1.4326917 1.5060943 1.5060943 1.5871589 1.5871589 1.6855748 1.6855748 1.7466410 1.7466410 1.9573509 1.9573509 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7341.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40909 0.48889 3542 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142397 -6.5142397 -6.5141965 -6.5141965 -6.5119803 -6.5119803 -6.5116788 -6.5116788 -6.5045538 -6.5045538 -6.5045137 -6.5045137 -5.7618638 -5.7618638 -3.3049284 -3.3049284 -3.2771280 -3.2771280 -3.2564319 -3.2564319 -1.5117859 -1.5117859 -1.5104791 -1.5104791 -1.5081114 -1.5081114 -1.5050100 -1.5050100 -1.5044285 -1.5044285 -1.5022346 -1.5022346 -1.5010518 -1.5010518 -1.4992400 -1.4992400 -1.4985198 -1.4985198 -1.4970659 -1.4970659 -0.0560764 -0.0560764 0.0411853 0.0411853 0.2162114 0.2162114 0.2328652 0.2328652 0.4322460 0.4322460 0.4657623 0.4657623 0.4723038 0.4723038 0.5008015 0.5008015 0.5833854 0.5833854 0.6625758 0.6625758 0.7545885 0.7545885 0.8050651 0.8050651 0.8406179 0.8406179 0.9931244 0.9931244 1.0082139 1.0082139 1.0537770 1.0537770 1.0971935 1.0971935 1.3934065 1.3934065 1.4188895 1.4188895 1.5126721 1.5126721 1.5763155 1.5763155 1.6947604 1.6947604 1.7376750 1.7376750 1.9630128 1.9630128 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.00000 3543 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140850 -6.5140850 -6.5140726 -6.5140726 -6.5120003 -6.5120003 -6.5116651 -6.5116651 -6.5045641 -6.5045641 -6.5045302 -6.5045302 -5.7619322 -5.7619322 -3.3037126 -3.3037126 -3.2772387 -3.2772387 -3.2565317 -3.2565317 -1.5161244 -1.5161244 -1.5103776 -1.5103776 -1.5084195 -1.5084195 -1.5052874 -1.5052874 -1.5031733 -1.5031733 -1.5029528 -1.5029528 -1.5015978 -1.5015978 -1.5014657 -1.5014657 -1.4989005 -1.4989005 -1.4969418 -1.4969418 -0.2142978 -0.2142978 -0.1545976 -0.1545976 0.3138253 0.3138253 0.3945405 0.3945405 0.4686328 0.4686328 0.4915451 0.4915451 0.5161724 0.5161724 0.5235881 0.5235881 0.5381523 0.5381523 0.6861399 0.6861399 0.8309826 0.8309826 0.9060805 0.9060805 0.9325041 0.9325041 1.0959894 1.0959894 1.1592160 1.1592160 1.2350992 1.2350992 1.3243199 1.3243199 1.4726713 1.4726713 1.5080849 1.5080849 1.5979872 1.5979872 1.6407042 1.6407042 1.6536509 1.6536509 1.6760281 1.6760281 1.7264709 1.7264709 1.7526240 1.7526240 1.8610907 1.8610907 1.9116458 1.9116458 1.9691650 1.9691650 1.9876392 1.9876392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.02222 3544 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140800 -6.5140800 -6.5140721 -6.5140721 -6.5120001 -6.5120001 -6.5116647 -6.5116647 -6.5045619 -6.5045619 -6.5045305 -6.5045305 -5.7619318 -5.7619318 -3.3037181 -3.3037181 -3.2772381 -3.2772381 -3.2565308 -3.2565308 -1.5160895 -1.5160895 -1.5102522 -1.5102522 -1.5084190 -1.5084190 -1.5053063 -1.5053063 -1.5031520 -1.5031520 -1.5029527 -1.5029527 -1.5015626 -1.5015626 -1.5014364 -1.5014364 -1.4988870 -1.4988870 -1.4969430 -1.4969430 -0.2138234 -0.2138234 -0.1540683 -0.1540683 0.3142257 0.3142257 0.3945178 0.3945178 0.4688109 0.4688109 0.4907970 0.4907970 0.5146025 0.5146025 0.5261388 0.5261388 0.5381280 0.5381280 0.6862216 0.6862216 0.8309398 0.8309398 0.9008727 0.9008727 0.9252784 0.9252784 1.0971870 1.0971870 1.1677285 1.1677285 1.2357771 1.2357771 1.3285261 1.3285261 1.4696030 1.4696030 1.5025202 1.5025202 1.5842237 1.5842237 1.6365254 1.6365254 1.6610793 1.6610793 1.6815580 1.6815580 1.7209239 1.7209239 1.7623986 1.7623986 1.8679232 1.8679232 1.9148824 1.9148824 1.9709168 1.9709168 1.9882500 1.9882500 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3701.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.04444 3545 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140807 -6.5140807 -6.5140722 -6.5140722 -6.5120013 -6.5120013 -6.5116655 -6.5116655 -6.5045625 -6.5045625 -6.5045323 -6.5045323 -5.7619309 -5.7619309 -3.3037358 -3.3037358 -3.2772372 -3.2772372 -3.2565296 -3.2565296 -1.5159649 -1.5159649 -1.5101029 -1.5101029 -1.5084883 -1.5084883 -1.5053540 -1.5053540 -1.5031605 -1.5031605 -1.5029290 -1.5029290 -1.5016094 -1.5016094 -1.5014884 -1.5014884 -1.4988967 -1.4988967 -1.4969563 -1.4969563 -0.2124014 -0.2124014 -0.1524812 -0.1524812 0.3154177 0.3154177 0.3944185 0.3944185 0.4693282 0.4693282 0.4887352 0.4887352 0.5123658 0.5123658 0.5309133 0.5309133 0.5381740 0.5381740 0.6864539 0.6864539 0.8306352 0.8306352 0.8864513 0.8864513 0.9065479 0.9065479 1.1001276 1.1001276 1.1902735 1.1902735 1.2377350 1.2377350 1.3401255 1.3401255 1.4591107 1.4591107 1.4902799 1.4902799 1.5591872 1.5591872 1.6258780 1.6258780 1.6535540 1.6535540 1.7032037 1.7032037 1.7189973 1.7189973 1.7846071 1.7846071 1.8860272 1.8860272 1.9218219 1.9218219 1.9759907 1.9759907 1.9903336 1.9903336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.06667 3546 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140805 -6.5140805 -6.5140738 -6.5140738 -6.5120003 -6.5120003 -6.5116652 -6.5116652 -6.5045612 -6.5045612 -6.5045323 -6.5045323 -5.7619292 -5.7619292 -3.3037644 -3.3037644 -3.2772345 -3.2772345 -3.2565272 -3.2565272 -1.5157638 -1.5157638 -1.5098692 -1.5098692 -1.5085479 -1.5085479 -1.5054038 -1.5054038 -1.5031300 -1.5031300 -1.5028725 -1.5028725 -1.5016660 -1.5016660 -1.5015514 -1.5015514 -1.4988811 -1.4988811 -1.4969542 -1.4969542 -0.2100354 -0.2100354 -0.1498385 -0.1498385 0.3173831 0.3173831 0.3941588 0.3941588 0.4701719 0.4701719 0.4858784 0.4858784 0.5107447 0.5107447 0.5346394 0.5346394 0.5396651 0.5396651 0.6868279 0.6868279 0.8291317 0.8291317 0.8659335 0.8659335 0.8819788 0.8819788 1.1035482 1.1035482 1.2208676 1.2208676 1.2410668 1.2410668 1.3552356 1.3552356 1.4426396 1.4426396 1.4765134 1.4765134 1.5359404 1.5359404 1.6077824 1.6077824 1.6359841 1.6359841 1.7049378 1.7049378 1.7487014 1.7487014 1.8148012 1.8148012 1.9095013 1.9095013 1.9280039 1.9280039 1.9820862 1.9820862 1.9954196 1.9954196 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12031.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3701.991 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.08889 3547 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140863 -6.5140863 -6.5140801 -6.5140801 -6.5120012 -6.5120012 -6.5116662 -6.5116662 -6.5045614 -6.5045614 -6.5045328 -6.5045328 -5.7619270 -5.7619270 -3.3038047 -3.3038047 -3.2772314 -3.2772314 -3.2565241 -3.2565241 -1.5155597 -1.5155597 -1.5095974 -1.5095974 -1.5086544 -1.5086544 -1.5054945 -1.5054945 -1.5031411 -1.5031411 -1.5027930 -1.5027930 -1.5018195 -1.5018195 -1.5016259 -1.5016259 -1.4988791 -1.4988791 -1.4969516 -1.4969516 -0.2067318 -0.2067318 -0.1461444 -0.1461444 0.3200860 0.3200860 0.3935995 0.3935995 0.4712776 0.4712776 0.4827909 0.4827909 0.5097172 0.5097172 0.5347144 0.5347144 0.5443534 0.5443534 0.6873149 0.6873149 0.8221108 0.8221108 0.8439759 0.8439759 0.8579934 0.8579934 1.1064515 1.1064515 1.2426770 1.2426770 1.2570321 1.2570321 1.3633266 1.3633266 1.4295377 1.4295377 1.4642763 1.4642763 1.5175768 1.5175768 1.5869407 1.5869407 1.6131372 1.6131372 1.7045746 1.7045746 1.7867600 1.7867600 1.8494006 1.8494006 1.9222139 1.9222139 1.9398186 1.9398186 1.9871166 1.9871166 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3701.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.11111 3548 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140912 -6.5140912 -6.5140890 -6.5140890 -6.5120003 -6.5120003 -6.5116663 -6.5116663 -6.5045601 -6.5045601 -6.5045329 -6.5045329 -5.7619243 -5.7619243 -3.3038547 -3.3038547 -3.2772269 -3.2772269 -3.2565201 -3.2565201 -1.5152942 -1.5152942 -1.5092533 -1.5092533 -1.5087715 -1.5087715 -1.5055915 -1.5055915 -1.5031113 -1.5031113 -1.5027065 -1.5027065 -1.5019251 -1.5019251 -1.5017752 -1.5017752 -1.4988587 -1.4988587 -1.4969503 -1.4969503 -0.2024998 -0.2024998 -0.1414044 -0.1414044 0.3234692 0.3234692 0.3925591 0.3925591 0.4725557 0.4725557 0.4799365 0.4799365 0.5092069 0.5092069 0.5331425 0.5331425 0.5494427 0.5494427 0.6878434 0.6878434 0.8027611 0.8027611 0.8201306 0.8201306 0.8467172 0.8467172 1.1082620 1.1082620 1.2477457 1.2477457 1.2864435 1.2864435 1.3544102 1.3544102 1.4198474 1.4198474 1.4700906 1.4700906 1.5010141 1.5010141 1.5674394 1.5674394 1.5898428 1.5898428 1.7058727 1.7058727 1.8263081 1.8263081 1.8822284 1.8822284 1.9201340 1.9201340 1.9519758 1.9519758 1.9977542 1.9977542 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12031.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3701.991 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.13333 3549 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140981 -6.5140981 -6.5140957 -6.5140957 -6.5119989 -6.5119989 -6.5116661 -6.5116661 -6.5045578 -6.5045578 -6.5045329 -6.5045329 -5.7619210 -5.7619210 -3.3039136 -3.3039136 -3.2772214 -3.2772214 -3.2565153 -3.2565153 -1.5149836 -1.5149836 -1.5089279 -1.5089279 -1.5088115 -1.5088115 -1.5057230 -1.5057230 -1.5030864 -1.5030864 -1.5026068 -1.5026068 -1.5020310 -1.5020310 -1.5018991 -1.5018991 -1.4988354 -1.4988354 -1.4969470 -1.4969470 -0.1973526 -0.1973526 -0.1356270 -0.1356270 0.3274484 0.3274484 0.3908290 0.3908290 0.4736834 0.4736834 0.4777919 0.4777919 0.5091981 0.5091981 0.5303813 0.5303813 0.5534828 0.5534828 0.6882917 0.6882917 0.7783180 0.7783180 0.7937945 0.7937945 0.8452282 0.8452282 1.1085599 1.1085599 1.2524414 1.2524414 1.2975860 1.2975860 1.3406941 1.3406941 1.4137748 1.4137748 1.4799240 1.4799240 1.4994682 1.4994682 1.5472753 1.5472753 1.5746407 1.5746407 1.7083980 1.7083980 1.8652131 1.8652131 1.8876533 1.8876533 1.9352489 1.9352489 1.9496984 1.9496984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.15556 3550 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5141103 -6.5141027 -6.5141027 -6.5119987 -6.5119987 -6.5116676 -6.5116676 -6.5045551 -6.5045551 -6.5045351 -6.5045351 -5.7619172 -5.7619172 -3.3039807 -3.3039807 -3.2772154 -3.2772154 -3.2565102 -3.2565102 -1.5146408 -1.5146408 -1.5091049 -1.5091049 -1.5083454 -1.5083454 -1.5058913 -1.5058913 -1.5030744 -1.5030744 -1.5025259 -1.5025259 -1.5021815 -1.5021815 -1.5020000 -1.5020000 -1.4988333 -1.4988333 -1.4969498 -1.4969498 -0.1913078 -0.1913078 -0.1288234 -0.1288234 0.3318923 0.3318923 0.3881983 0.3881983 0.4735515 0.4735515 0.4774214 0.4774214 0.5097483 0.5097483 0.5261466 0.5261466 0.5555251 0.5555251 0.6883791 0.6883791 0.7552151 0.7552151 0.7690139 0.7690139 0.8463496 0.8463496 1.1068603 1.1068603 1.2564286 1.2564286 1.2834430 1.2834430 1.3261266 1.3261266 1.4189250 1.4189250 1.4701496 1.4701496 1.5127038 1.5127038 1.5426654 1.5426654 1.5724250 1.5724250 1.7118901 1.7118901 1.8671530 1.8671530 1.9014910 1.9014910 1.9355921 1.9355921 1.9658359 1.9658359 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.17778 3551 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141198 -6.5141198 -6.5141105 -6.5141105 -6.5119967 -6.5119967 -6.5116699 -6.5116699 -6.5045542 -6.5045542 -6.5045345 -6.5045345 -5.7619131 -5.7619131 -3.3040542 -3.3040542 -3.2772090 -3.2772090 -3.2565043 -3.2565043 -1.5142849 -1.5142849 -1.5092863 -1.5092863 -1.5078372 -1.5078372 -1.5060393 -1.5060393 -1.5030865 -1.5030865 -1.5025228 -1.5025228 -1.5022945 -1.5022945 -1.5019890 -1.5019890 -1.4988126 -1.4988126 -1.4969460 -1.4969460 -0.1843883 -0.1843883 -0.1210083 -0.1210083 0.3365928 0.3365928 0.3844924 0.3844924 0.4721371 0.4721371 0.4786101 0.4786101 0.5109012 0.5109012 0.5201129 0.5201129 0.5546729 0.5546729 0.6874782 0.6874782 0.7358984 0.7358984 0.7482875 0.7482875 0.8484973 0.8484973 1.1025273 1.1025273 1.2536703 1.2536703 1.2650948 1.2650948 1.3079301 1.3079301 1.4063988 1.4063988 1.4830716 1.4830716 1.4972852 1.4972852 1.5642227 1.5642227 1.5911521 1.5911521 1.7163249 1.7163249 1.8422413 1.8422413 1.9051554 1.9051554 1.9446314 1.9446314 1.9821048 1.9821048 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.20000 3552 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141283 -6.5141283 -6.5141158 -6.5141158 -6.5119914 -6.5119914 -6.5116704 -6.5116704 -6.5045538 -6.5045538 -6.5045334 -6.5045334 -5.7619085 -5.7619085 -3.3041321 -3.3041321 -3.2772015 -3.2772015 -3.2564976 -3.2564976 -1.5138867 -1.5138867 -1.5094332 -1.5094332 -1.5073532 -1.5073532 -1.5061278 -1.5061278 -1.5031184 -1.5031184 -1.5026156 -1.5026156 -1.5023457 -1.5023457 -1.5018919 -1.5018919 -1.4987724 -1.4987724 -1.4969521 -1.4969521 -0.1766244 -0.1766244 -0.1122009 -0.1122009 0.3411794 0.3411794 0.3796290 0.3796290 0.4703685 0.4703685 0.4799343 0.4799343 0.5105727 0.5105727 0.5142014 0.5142014 0.5504045 0.5504045 0.6843825 0.6843825 0.7217428 0.7217428 0.7340501 0.7340501 0.8512371 0.8512371 1.0948761 1.0948761 1.2320950 1.2320950 1.2570254 1.2570254 1.2958632 1.2958632 1.3811089 1.3811089 1.4607019 1.4607019 1.5320314 1.5320314 1.5743045 1.5743045 1.6302565 1.6302565 1.7221830 1.7221830 1.8160678 1.8160678 1.8821370 1.8821370 1.9697176 1.9697176 1.9911674 1.9911674 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.22222 3553 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141378 -6.5141378 -6.5141337 -6.5141337 -6.5119902 -6.5119902 -6.5116678 -6.5116678 -6.5045502 -6.5045502 -6.5045311 -6.5045311 -5.7619038 -5.7619038 -3.3042143 -3.3042143 -3.2771933 -3.2771933 -3.2564900 -3.2564900 -1.5134755 -1.5134755 -1.5097121 -1.5097121 -1.5069566 -1.5069566 -1.5061909 -1.5061909 -1.5031828 -1.5031828 -1.5027954 -1.5027954 -1.5023991 -1.5023991 -1.5016907 -1.5016907 -1.4987001 -1.4987001 -1.4969421 -1.4969421 -0.1680560 -0.1680560 -0.1024282 -0.1024282 0.3448999 0.3448999 0.3737789 0.3737789 0.4681301 0.4681301 0.4803338 0.4803338 0.5017394 0.5017394 0.5159294 0.5159294 0.5432521 0.5432521 0.6782623 0.6782623 0.7135675 0.7135675 0.7274827 0.7274827 0.8543725 0.8543725 1.0834967 1.0834967 1.2068976 1.2068976 1.2437466 1.2437466 1.2939419 1.2939419 1.3542600 1.3542600 1.4360975 1.4360975 1.5666640 1.5666640 1.5928770 1.5928770 1.6682389 1.6682389 1.7313318 1.7313318 1.7924688 1.7924688 1.8561250 1.8561250 1.9859305 1.9859305 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.24444 3554 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141480 -6.5141480 -6.5141405 -6.5141405 -6.5119856 -6.5119856 -6.5116679 -6.5116679 -6.5045482 -6.5045482 -6.5045292 -6.5045292 -5.7618990 -5.7618990 -3.3042985 -3.3042985 -3.2771853 -3.2771853 -3.2564829 -3.2564829 -1.5130931 -1.5130931 -1.5098654 -1.5098654 -1.5068072 -1.5068072 -1.5059332 -1.5059332 -1.5032984 -1.5032984 -1.5029751 -1.5029751 -1.5023959 -1.5023959 -1.5014537 -1.5014537 -1.4986708 -1.4986708 -1.4969204 -1.4969204 -0.1587360 -0.1587360 -0.0917243 -0.0917243 0.3460114 0.3460114 0.3678766 0.3678766 0.4648584 0.4648584 0.4770310 0.4770310 0.4943767 0.4943767 0.5175378 0.5175378 0.5357529 0.5357529 0.6708022 0.6708022 0.7104439 0.7104439 0.7274573 0.7274573 0.8577300 0.8577300 1.0686495 1.0686495 1.1808747 1.1808747 1.2292542 1.2292542 1.2924494 1.2924494 1.3321480 1.3321480 1.4142443 1.4142443 1.5825317 1.5825317 1.6324295 1.6324295 1.6902520 1.6902520 1.7457855 1.7457855 1.7820803 1.7820803 1.8303701 1.8303701 1.9941672 1.9941672 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3701.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.26667 3555 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141598 -6.5141598 -6.5141501 -6.5141501 -6.5119887 -6.5119887 -6.5116682 -6.5116682 -6.5045481 -6.5045481 -6.5045306 -6.5045306 -5.7618943 -5.7618943 -3.3043838 -3.3043838 -3.2771777 -3.2771777 -3.2564768 -3.2564768 -1.5127372 -1.5127372 -1.5101002 -1.5101002 -1.5069047 -1.5069047 -1.5054548 -1.5054548 -1.5034429 -1.5034429 -1.5031847 -1.5031847 -1.5024401 -1.5024401 -1.5012233 -1.5012233 -1.4986531 -1.4986531 -1.4969501 -1.4969501 -0.1487327 -0.1487327 -0.0801365 -0.0801365 0.3416068 0.3416068 0.3636535 0.3636535 0.4589733 0.4589733 0.4692613 0.4692613 0.4925993 0.4925993 0.5142317 0.5142317 0.5336446 0.5336446 0.6644117 0.6644117 0.7104426 0.7104426 0.7320205 0.7320205 0.8610812 0.8610812 1.0513472 1.0513472 1.1545645 1.1545645 1.2159516 1.2159516 1.2780251 1.2780251 1.3250443 1.3250443 1.3966170 1.3966170 1.5935578 1.5935578 1.6725880 1.6725880 1.6908892 1.6908892 1.7495375 1.7495375 1.8013054 1.8013054 1.8150201 1.8150201 1.9998762 1.9998762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3943.277 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.844 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.28889 3556 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141687 -6.5141687 -6.5141517 -6.5141517 -6.5119867 -6.5119867 -6.5116678 -6.5116678 -6.5045463 -6.5045463 -6.5045286 -6.5045286 -5.7618895 -5.7618895 -3.3044670 -3.3044670 -3.2771699 -3.2771699 -3.2564699 -3.2564699 -1.5123750 -1.5123750 -1.5102681 -1.5102681 -1.5070234 -1.5070234 -1.5048629 -1.5048629 -1.5035470 -1.5035470 -1.5033648 -1.5033648 -1.5023958 -1.5023958 -1.5009409 -1.5009409 -1.4986205 -1.4986205 -1.4969513 -1.4969513 -0.1381356 -0.1381356 -0.0677261 -0.0677261 0.3313833 0.3313833 0.3597579 0.3597579 0.4498414 0.4498414 0.4629372 0.4629372 0.4932257 0.4932257 0.5068120 0.5068120 0.5375682 0.5375682 0.6600198 0.6600198 0.7122709 0.7122709 0.7397073 0.7397073 0.8640877 0.8640877 1.0330618 1.0330618 1.1286405 1.1286405 1.2029491 1.2029491 1.2536905 1.2536905 1.3287821 1.3287821 1.3848046 1.3848046 1.6041417 1.6041417 1.6671810 1.6671810 1.7124580 1.7124580 1.7522074 1.7522074 1.7932711 1.7932711 1.8562965 1.8562965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.844 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.31111 3557 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141808 -6.5141808 -6.5141594 -6.5141594 -6.5119878 -6.5119878 -6.5116669 -6.5116669 -6.5045450 -6.5045450 -6.5045273 -6.5045273 -5.7618851 -5.7618851 -3.3045483 -3.3045483 -3.2771624 -3.2771624 -3.2564633 -3.2564633 -1.5120919 -1.5120919 -1.5104531 -1.5104531 -1.5071967 -1.5071967 -1.5044677 -1.5044677 -1.5035783 -1.5035783 -1.5034784 -1.5034784 -1.5023381 -1.5023381 -1.5006859 -1.5006859 -1.4985800 -1.4985800 -1.4969823 -1.4969823 -0.1270652 -0.1270652 -0.0545830 -0.0545830 0.3176034 0.3176034 0.3522237 0.3522237 0.4422939 0.4422939 0.4578750 0.4578750 0.4934975 0.4934975 0.5004816 0.5004816 0.5437263 0.5437263 0.6575230 0.6575230 0.7152811 0.7152811 0.7495177 0.7495177 0.8662061 0.8662061 1.0154013 1.0154013 1.1037197 1.1037197 1.1888302 1.1888302 1.2274955 1.2274955 1.3345206 1.3345206 1.3801901 1.3801901 1.6133158 1.6133158 1.6461661 1.6461661 1.7171569 1.7171569 1.7551040 1.7551040 1.8131175 1.8131175 1.9048911 1.9048911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3976.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 1134.225 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.33333 3558 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141905 -6.5141905 -6.5141668 -6.5141668 -6.5119854 -6.5119854 -6.5116712 -6.5116712 -6.5045458 -6.5045458 -6.5045290 -6.5045290 -5.7618809 -5.7618809 -3.3046247 -3.3046247 -3.2771560 -3.2771560 -3.2564573 -3.2564573 -1.5119145 -1.5119145 -1.5105767 -1.5105767 -1.5073419 -1.5073419 -1.5043829 -1.5043829 -1.5037206 -1.5037206 -1.5032618 -1.5032618 -1.5022638 -1.5022638 -1.5004430 -1.5004430 -1.4985460 -1.4985460 -1.4970376 -1.4970376 -0.1156813 -0.1156813 -0.0408289 -0.0408289 0.3018230 0.3018230 0.3393525 0.3393525 0.4392679 0.4392679 0.4531832 0.4531832 0.4906689 0.4906689 0.4987360 0.4987360 0.5507651 0.5507651 0.6565137 0.6565137 0.7192026 0.7192026 0.7606856 0.7606856 0.8666439 0.8666439 1.0000097 1.0000097 1.0802999 1.0802999 1.1727386 1.1727386 1.2018611 1.2018611 1.3400149 1.3400149 1.3828971 1.3828971 1.6098562 1.6098562 1.6355414 1.6355414 1.7015454 1.7015454 1.7595114 1.7595114 1.8538018 1.8538018 1.9516391 1.9516391 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.35556 3559 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141997 -6.5141997 -6.5141734 -6.5141734 -6.5119815 -6.5119815 -6.5116710 -6.5116710 -6.5045453 -6.5045453 -6.5045248 -6.5045248 -5.7618769 -5.7618769 -3.3046952 -3.3046952 -3.2771490 -3.2771490 -3.2564513 -3.2564513 -1.5117354 -1.5117354 -1.5106536 -1.5106536 -1.5074855 -1.5074855 -1.5044475 -1.5044475 -1.5038734 -1.5038734 -1.5028661 -1.5028661 -1.5021659 -1.5021659 -1.5001758 -1.5001758 -1.4985217 -1.4985217 -1.4970209 -1.4970209 -0.1041957 -0.1041957 -0.0266399 -0.0266399 0.2850848 0.2850848 0.3222723 0.3222723 0.4399337 0.4399337 0.4492396 0.4492396 0.4866913 0.4866913 0.4994215 0.4994215 0.5581436 0.5581436 0.6565495 0.6565495 0.7239572 0.7239572 0.7725431 0.7725431 0.8644777 0.8644777 0.9884634 0.9884634 1.0588728 1.0588728 1.1545940 1.1545940 1.1777024 1.1777024 1.3460041 1.3460041 1.3911000 1.3911000 1.5883057 1.5883057 1.6406701 1.6406701 1.6832502 1.6832502 1.7646811 1.7646811 1.8984953 1.8984953 1.9745307 1.9745307 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3548.189 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.37778 3560 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142021 -6.5142021 -6.5141755 -6.5141755 -6.5119775 -6.5119775 -6.5116705 -6.5116705 -6.5045443 -6.5045443 -6.5045209 -6.5045209 -5.7618732 -5.7618732 -3.3047574 -3.3047574 -3.2771427 -3.2771427 -3.2564458 -3.2564458 -1.5116136 -1.5116136 -1.5106325 -1.5106325 -1.5076068 -1.5076068 -1.5045498 -1.5045498 -1.5040116 -1.5040116 -1.5024628 -1.5024628 -1.5019923 -1.5019923 -1.4998842 -1.4998842 -1.4984971 -1.4984971 -1.4970059 -1.4970059 -0.0928899 -0.0928899 -0.0122733 -0.0122733 0.2683122 0.2683122 0.3030711 0.3030711 0.4408883 0.4408883 0.4480143 0.4480143 0.4833951 0.4833951 0.5002824 0.5002824 0.5654749 0.5654749 0.6572523 0.6572523 0.7295266 0.7295266 0.7844437 0.7844437 0.8590775 0.8590775 0.9818632 0.9818632 1.0399180 1.0399180 1.1349962 1.1349962 1.1554428 1.1554428 1.3536475 1.3536475 1.4024727 1.4024727 1.5642622 1.5642622 1.6382983 1.6382983 1.6751108 1.6751108 1.7693276 1.7693276 1.9415596 1.9415596 1.9672743 1.9672743 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3548.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.40000 3561 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142095 -6.5142095 -6.5141813 -6.5141813 -6.5119767 -6.5119767 -6.5116700 -6.5116700 -6.5045441 -6.5045441 -6.5045183 -6.5045183 -5.7618702 -5.7618702 -3.3048122 -3.3048122 -3.2771376 -3.2771376 -3.2564412 -3.2564412 -1.5115950 -1.5115950 -1.5106054 -1.5106054 -1.5077175 -1.5077175 -1.5046525 -1.5046525 -1.5041358 -1.5041358 -1.5022941 -1.5022941 -1.5017544 -1.5017544 -1.4996633 -1.4996633 -1.4984767 -1.4984767 -1.4970007 -1.4970007 -0.0821381 -0.0821381 0.0018872 0.0018872 0.2523990 0.2523990 0.2835323 0.2835323 0.4391094 0.4391094 0.4512911 0.4512911 0.4808253 0.4808253 0.5009128 0.5009128 0.5723996 0.5723996 0.6582728 0.6582728 0.7358943 0.7358943 0.7956209 0.7956209 0.8507623 0.8507623 0.9802841 0.9802841 1.0239274 1.0239274 1.1150923 1.1150923 1.1351464 1.1351464 1.3633654 1.3633654 1.4153554 1.4153554 1.5407799 1.5407799 1.6221784 1.6221784 1.6819139 1.6819139 1.7726174 1.7726174 1.9528321 1.9528321 1.9846142 1.9846142 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.42222 3562 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5141897 -6.5141897 -6.5119809 -6.5119809 -6.5116724 -6.5116724 -6.5045477 -6.5045477 -6.5045211 -6.5045211 -5.7618677 -5.7618677 -3.3048584 -3.3048584 -3.2771340 -3.2771340 -3.2564383 -3.2564383 -1.5116726 -1.5116726 -1.5105851 -1.5105851 -1.5078641 -1.5078641 -1.5048466 -1.5048466 -1.5043033 -1.5043033 -1.5022747 -1.5022747 -1.5015107 -1.5015107 -1.4995071 -1.4995071 -1.4984765 -1.4984765 -1.4970836 -1.4970836 -0.0724140 -0.0724140 0.0152681 0.0152681 0.2382343 0.2382343 0.2650753 0.2650753 0.4368154 0.4368154 0.4559663 0.4559663 0.4788247 0.4788247 0.5012279 0.5012279 0.5785559 0.5785559 0.6593704 0.6593704 0.7429748 0.7429748 0.8049572 0.8049572 0.8410516 0.8410516 0.9827120 0.9827120 1.0113922 1.0113922 1.0962193 1.0962193 1.1168837 1.1168837 1.3750636 1.3750636 1.4283556 1.4283556 1.5188922 1.5188922 1.6024510 1.6024510 1.6934463 1.6934463 1.7738037 1.7738037 1.9435875 1.9435875 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1134.225 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.44444 3563 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142302 -6.5142302 -6.5141916 -6.5141916 -6.5119802 -6.5119802 -6.5116733 -6.5116733 -6.5045469 -6.5045469 -6.5045185 -6.5045185 -5.7618657 -5.7618657 -3.3048926 -3.3048926 -3.2771307 -3.2771307 -3.2564350 -3.2564350 -1.5117158 -1.5117158 -1.5105255 -1.5105255 -1.5079702 -1.5079702 -1.5049153 -1.5049153 -1.5043493 -1.5043493 -1.5022244 -1.5022244 -1.5012875 -1.5012875 -1.4993841 -1.4993841 -1.4984463 -1.4984463 -1.4970702 -1.4970702 -0.0642885 -0.0642885 0.0270311 0.0270311 0.2267092 0.2267092 0.2490263 0.2490263 0.4349669 0.4349669 0.4604260 0.4604260 0.4772915 0.4772915 0.5012790 0.5012790 0.5835917 0.5835917 0.6603592 0.6603592 0.7505089 0.7505089 0.8101931 0.8101931 0.8330074 0.8330074 0.9874394 0.9874394 1.0028078 1.0028078 1.0796876 1.0796876 1.1011580 1.1011580 1.3884191 1.3884191 1.4393998 1.4393998 1.5001965 1.5001965 1.5835301 1.5835301 1.7055457 1.7055457 1.7727339 1.7727339 1.9370722 1.9370722 1.9946247 1.9946247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.46667 3564 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142346 -6.5142346 -6.5141940 -6.5141940 -6.5119812 -6.5119812 -6.5116736 -6.5116736 -6.5045480 -6.5045480 -6.5045192 -6.5045192 -5.7618644 -5.7618644 -3.3049161 -3.3049161 -3.2771288 -3.2771288 -3.2564331 -3.2564331 -1.5117709 -1.5117709 -1.5104809 -1.5104809 -1.5080184 -1.5080184 -1.5049952 -1.5049952 -1.5044019 -1.5044019 -1.5022260 -1.5022260 -1.5011301 -1.5011301 -1.4992810 -1.4992810 -1.4984421 -1.4984421 -1.4971092 -1.4971092 -0.0583844 -0.0583844 0.0360345 0.0360345 0.2186264 0.2186264 0.2368379 0.2368379 0.4337170 0.4337170 0.4639572 0.4639572 0.4761360 0.4761360 0.5011632 0.5011632 0.5871719 0.5871719 0.6610934 0.6610934 0.7577523 0.7577523 0.8082864 0.8082864 0.8307207 0.8307207 0.9914946 0.9914946 0.9991574 0.9991574 1.0668937 1.0668937 1.0890535 1.0890535 1.4027849 1.4027849 1.4436964 1.4436964 1.4885049 1.4885049 1.5676692 1.5676692 1.7162792 1.7162792 1.7696755 1.7696755 1.9336884 1.9336884 1.9849590 1.9849590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7402.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45455 0.48889 3565 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142397 -6.5142397 -6.5141979 -6.5141979 -6.5119834 -6.5119834 -6.5116789 -6.5116789 -6.5045500 -6.5045500 -6.5045208 -6.5045208 -5.7618638 -5.7618638 -3.3049286 -3.3049286 -3.2771282 -3.2771282 -3.2564324 -3.2564324 -1.5118066 -1.5118066 -1.5104725 -1.5104725 -1.5081212 -1.5081212 -1.5050367 -1.5050367 -1.5044589 -1.5044589 -1.5022523 -1.5022523 -1.5010623 -1.5010623 -1.4992444 -1.4992444 -1.4985132 -1.4985132 -1.4971143 -1.4971143 -0.0552618 -0.0552618 0.0409977 0.0409977 0.2145205 0.2145205 0.2301079 0.2301079 0.4330836 0.4330836 0.4659795 0.4659795 0.4754363 0.4754363 0.5010470 0.5010470 0.5890339 0.5890339 0.6614820 0.6614820 0.7628300 0.7628300 0.8038476 0.8038476 0.8315796 0.8315796 0.9918803 0.9918803 1.0004709 1.0004709 1.0596124 1.0596124 1.0822394 1.0822394 1.4161285 1.4161285 1.4379872 1.4379872 1.4861690 1.4861690 1.5578886 1.5578886 1.7231663 1.7231663 1.7666554 1.7666554 1.9325666 1.9325666 1.9793615 1.9793615 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 58.6517710685730 Maximum CPU time: 55.8300000000000