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 0.00337 0.00000 -0.01626 M= -1 0.00000 -0.01241 0.00000 -0.01531 0.00000 M= 0 0.00337 0.00000 0.09650 0.00000 0.00337 M= 1 0.00000 -0.01531 0.00000 -0.01241 0.00000 M= 2 -0.01626 0.00000 0.00337 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01059 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01059 0.00000 0.00000 0.00000 -0.01059 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01059 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 0.645253E-01 -0.988730E-01 -0.318136E+00 0.175630E-01 2 2 2 2 0.145953E+00 -0.123300E+00 -0.671934E+00 -0.528778E+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 0.196375E-01 -0.297346E-01 0.111313E-01 -0.124081E-01 0 2 0 1 -0.374492E-01 0.522595E-01 0.498684E-01 -0.420772E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95328 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04439 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33138 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07117 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21182 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 0.141105E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+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 0.331955E-01 -0.641738E-01 0.215737E-01 -0.168577E-01 0 2 0 2 -0.902673E-01 0.173731E+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 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)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.00000 2416 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140929 -6.5140855 -6.5140662 -6.5140606 -6.5120022 -6.5119991 -6.5116736 -6.5116683 -6.5045766 -6.5045679 -6.5045399 -6.5045169 -5.7619275 -5.7619267 -3.3037065 -3.3037045 -3.2772441 -3.2772431 -3.2565227 -3.2565211 -1.5162098 -1.5161151 -1.5103149 -1.5102781 -1.5085815 -1.5083879 -1.5054022 -1.5052064 -1.5034895 -1.5031680 -1.5030188 -1.5025800 -1.5016456 -1.5015542 -1.5014161 -1.5013883 -1.4990834 -1.4989089 -1.4970950 -1.4968582 -0.2506864 -0.2148423 -0.1367679 -0.1094856 0.2641347 0.3027627 0.3730946 0.4243781 0.4520090 0.4553372 0.4925683 0.4949373 0.5129855 0.5160653 0.5198638 0.5259814 0.5424609 0.5499690 0.7023326 0.7095277 0.8414929 0.8503855 0.8738564 0.8938618 0.9643324 0.9889447 1.0098663 1.0844561 1.1565736 1.1687536 1.2660105 1.2990417 1.3326795 1.3722275 1.4639049 1.4752654 1.4885130 1.4921244 1.5455950 1.5861472 1.6021940 1.6063106 1.6268011 1.6582196 1.6641070 1.7053613 1.7253462 1.7373691 1.7561040 1.7669839 1.7857361 1.8173207 1.9147257 1.9299267 1.9436395 1.9637337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 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 15 721 4 allocate phsc 0.0 MB dimensions 721 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6246.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2630.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 1260.614 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.02222 2417 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140954 -6.5140874 -6.5140681 -6.5140609 -6.5120023 -6.5119990 -6.5116760 -6.5116687 -6.5045771 -6.5045696 -6.5045416 -6.5045179 -5.7619272 -5.7619264 -3.3037129 -3.3037107 -3.2772439 -3.2772426 -3.2565236 -3.2565208 -1.5161651 -1.5160757 -1.5102945 -1.5102224 -1.5086040 -1.5083852 -1.5054308 -1.5052414 -1.5034903 -1.5031635 -1.5030233 -1.5025833 -1.5016692 -1.5016598 -1.5014833 -1.5014122 -1.4990926 -1.4989434 -1.4970997 -1.4968600 -0.2501778 -0.2143552 -0.1362621 -0.1090047 0.2645637 0.3031559 0.3733098 0.4245447 0.4518192 0.4545932 0.4930843 0.4954168 0.5121491 0.5148925 0.5209652 0.5267824 0.5425214 0.5499223 0.7024255 0.7097148 0.8383010 0.8481631 0.8733538 0.8889109 0.9573661 0.9822203 1.0109928 1.0856971 1.1640524 1.1768158 1.2674926 1.3010739 1.3362866 1.3743179 1.4556506 1.4715364 1.4838670 1.4873559 1.5465733 1.5832239 1.5861540 1.6126899 1.6229297 1.6638983 1.6748584 1.7082182 1.7258602 1.7350259 1.7584326 1.7696280 1.7902965 1.8271430 1.9084658 1.9267654 1.9342359 1.9726656 1.9989435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 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 15 719 4 allocate phsc 0.0 MB dimensions 719 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2608.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 1253.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.04444 2418 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140968 -6.5140895 -6.5140646 -6.5140628 -6.5120016 -6.5119979 -6.5116764 -6.5116674 -6.5045768 -6.5045684 -6.5045408 -6.5045180 -5.7619262 -5.7619254 -3.3037305 -3.3037279 -3.2772420 -3.2772409 -3.2565217 -3.2565198 -1.5160435 -1.5159364 -1.5101258 -1.5100937 -1.5086005 -1.5084423 -1.5054576 -1.5052553 -1.5034557 -1.5031133 -1.5030045 -1.5025598 -1.5017410 -1.5016978 -1.5015249 -1.5014643 -1.4990707 -1.4989285 -1.4970936 -1.4968595 -0.2486526 -0.2128950 -0.1347455 -0.1075631 0.2658463 0.3043320 0.3739340 0.4250268 0.4513079 0.4525031 0.4945075 0.4968058 0.5101638 0.5127470 0.5229449 0.5285669 0.5427396 0.5497613 0.7027081 0.7102922 0.8250886 0.8462204 0.8673523 0.8801990 0.9393108 0.9645989 1.0134728 1.0887452 1.1842042 1.1981883 1.2709092 1.3042506 1.3474151 1.3807005 1.4364637 1.4564152 1.4747861 1.4824600 1.5331751 1.5667830 1.5801781 1.5943950 1.6416595 1.6711805 1.6914356 1.7115901 1.7252302 1.7482754 1.7618135 1.7747543 1.8003448 1.8509256 1.9011061 1.9131585 1.9238082 1.9852094 1.9974167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 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 15 715 4 allocate phsc 0.0 MB dimensions 715 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1239.721 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.06667 2419 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140966 -6.5140906 -6.5140665 -6.5140638 -6.5119985 -6.5119969 -6.5116745 -6.5116664 -6.5045737 -6.5045657 -6.5045389 -6.5045165 -5.7619245 -5.7619237 -3.3037592 -3.3037560 -3.2772389 -3.2772379 -3.2565181 -3.2565172 -1.5158665 -1.5157614 -1.5098828 -1.5098406 -1.5086591 -1.5084700 -1.5054414 -1.5053196 -1.5033894 -1.5030701 -1.5029238 -1.5025115 -1.5018088 -1.5017437 -1.5015755 -1.5015031 -1.4990391 -1.4989041 -1.4970890 -1.4968435 -0.2461136 -0.2104653 -0.1322210 -0.1051645 0.2679661 0.3062699 0.3748947 0.4257496 0.4493485 0.4506700 0.4964748 0.4989092 0.5077160 0.5105504 0.5249468 0.5302998 0.5432222 0.5494032 0.7031375 0.7112351 0.8042026 0.8404777 0.8528416 0.8780189 0.9155164 0.9404864 1.0163148 1.0924069 1.2123829 1.2273230 1.2740896 1.3028361 1.3648505 1.3886122 1.4150733 1.4407569 1.4644496 1.4754517 1.5127698 1.5429710 1.5688964 1.5795751 1.6627013 1.6793181 1.7004213 1.7113469 1.7331949 1.7621939 1.7723774 1.7846089 1.8149539 1.8688380 1.9002589 1.9057005 1.9247746 1.9880585 1.9937285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4492.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.08889 2420 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140925 -6.5140728 -6.5140680 -6.5119968 -6.5119899 -6.5116708 -6.5116651 -6.5045674 -6.5045638 -6.5045350 -6.5045154 -5.7619222 -5.7619213 -3.3037982 -3.3037957 -3.2772346 -3.2772337 -3.2565142 -3.2565134 -1.5156413 -1.5155393 -1.5095898 -1.5095728 -1.5087012 -1.5085450 -1.5054994 -1.5054168 -1.5033266 -1.5030267 -1.5028402 -1.5024725 -1.5018682 -1.5018262 -1.5016015 -1.5015405 -1.4990059 -1.4988798 -1.4969982 -1.4968006 -0.2425654 -0.2070723 -0.1286935 -0.1018155 0.2708918 0.3089320 0.3760618 0.4265707 0.4455107 0.4500967 0.4982875 0.5013489 0.5054541 0.5087534 0.5266419 0.5310974 0.5441236 0.5487346 0.7036638 0.7125024 0.7797555 0.8181615 0.8485364 0.8741626 0.8931553 0.9138839 1.0191319 1.0958958 1.2426603 1.2586684 1.2741610 1.2964322 1.3762444 1.3909593 1.3979745 1.4426590 1.4509517 1.4650758 1.4972346 1.5221608 1.5515705 1.5672010 1.6703557 1.6880365 1.6969490 1.7220924 1.7423764 1.7656708 1.7817648 1.8090663 1.8375956 1.8579271 1.9038003 1.9324387 1.9405583 1.9701708 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.11111 2421 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141025 -6.5141011 -6.5140803 -6.5140735 -6.5119959 -6.5119876 -6.5116682 -6.5116652 -6.5045678 -6.5045617 -6.5045332 -6.5045151 -5.7619193 -5.7619186 -3.3038472 -3.3038459 -3.2772295 -3.2772287 -3.2565101 -3.2565093 -1.5153749 -1.5152621 -1.5092399 -1.5092126 -1.5088326 -1.5086635 -1.5056035 -1.5054913 -1.5032772 -1.5029961 -1.5027449 -1.5024098 -1.5019980 -1.5019115 -1.5017350 -1.5016460 -1.4990021 -1.4988508 -1.4969980 -1.4967692 -0.2380148 -0.2027259 -0.1241706 -0.0975279 0.2745773 0.3122628 0.3772286 0.4272585 0.4412854 0.4498837 0.4982828 0.5022995 0.5055900 0.5082989 0.5277068 0.5303140 0.5453541 0.5476694 0.7041649 0.7140199 0.7545210 0.7914550 0.8400197 0.8600161 0.8808794 0.8936235 1.0217986 1.0988082 1.2549402 1.2699227 1.2852563 1.3015868 1.3585077 1.3939741 1.3981456 1.4307416 1.4493666 1.4647826 1.4891311 1.5171770 1.5339089 1.5612765 1.6633976 1.6803587 1.6908468 1.7464794 1.7481452 1.7690497 1.7886589 1.8225090 1.8562241 1.8694027 1.9150604 1.9462102 1.9657387 1.9729740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4492.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.13333 2422 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5141056 -6.5140874 -6.5140838 -6.5119962 -6.5119886 -6.5116679 -6.5116657 -6.5045673 -6.5045597 -6.5045351 -6.5045152 -5.7619160 -5.7619153 -3.3039061 -3.3039048 -3.2772240 -3.2772234 -3.2565053 -3.2565047 -1.5150356 -1.5149355 -1.5090549 -1.5088466 -1.5087868 -1.5087682 -1.5057323 -1.5055893 -1.5031986 -1.5029920 -1.5026531 -1.5023969 -1.5021175 -1.5020040 -1.5018573 -1.5017847 -1.4989841 -1.4988223 -1.4970110 -1.4967843 -0.2324715 -0.1974382 -0.1186622 -0.0923158 0.2789496 0.3161834 0.3781001 0.4272839 0.4372484 0.4502584 0.4959046 0.5008117 0.5084852 0.5098030 0.5272794 0.5280814 0.5459450 0.5467005 0.7044262 0.7156071 0.7306164 0.7651823 0.8178242 0.8422344 0.8698146 0.8916139 1.0242220 1.1008395 1.2352990 1.2649125 1.2927542 1.3260776 1.3417253 1.3870537 1.4040779 1.4241568 1.4281125 1.4666747 1.5021240 1.5264506 1.5352015 1.5614625 1.6450603 1.6615102 1.6928992 1.7491763 1.7611179 1.7653566 1.8019234 1.8219543 1.8799296 1.8967556 1.9261072 1.9508672 1.9897708 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) : 0.1 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 15 712 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)) : 0.080 4511.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.15556 2423 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141182 -6.5141163 -6.5140953 -6.5140950 -6.5119950 -6.5119888 -6.5116690 -6.5116657 -6.5045668 -6.5045557 -6.5045349 -6.5045172 -5.7619122 -5.7619116 -3.3039729 -3.3039724 -3.2772177 -3.2772171 -3.2564998 -3.2564997 -1.5146948 -1.5145966 -1.5092249 -1.5090330 -1.5083304 -1.5083122 -1.5058992 -1.5057427 -1.5031618 -1.5030033 -1.5025753 -1.5024401 -1.5022000 -1.5021162 -1.5019506 -1.5018980 -1.4989821 -1.4987916 -1.4970033 -1.4967925 -0.2259483 -0.1912272 -0.1121825 -0.0861985 0.2839072 0.3205758 0.3782852 0.4252704 0.4348325 0.4513184 0.4924514 0.4986981 0.5101606 0.5126585 0.5232308 0.5265686 0.5442389 0.5469632 0.7037408 0.7099525 0.7167982 0.7414604 0.7925899 0.8172348 0.8692697 0.8939516 1.0261932 1.1015255 1.2100226 1.2493949 1.2808214 1.3264657 1.3462839 1.3708580 1.3974117 1.4158754 1.4448148 1.4615405 1.5133243 1.5401162 1.5633458 1.5738214 1.6227284 1.6398848 1.6972965 1.7401722 1.7592574 1.7674210 1.8021875 1.8410723 1.8819976 1.9306062 1.9521298 1.9718349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 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 15 707 4 allocate phsc 0.0 MB dimensions 707 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 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4417.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.17778 2424 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141275 -6.5141243 -6.5141016 -6.5141005 -6.5119886 -6.5119880 -6.5116681 -6.5116635 -6.5045652 -6.5045503 -6.5045337 -6.5045125 -5.7619080 -5.7619074 -3.3040460 -3.3040456 -3.2772102 -3.2772100 -3.2564935 -3.2564928 -1.5143043 -1.5141944 -1.5094077 -1.5092165 -1.5077994 -1.5077467 -1.5060391 -1.5058702 -1.5031608 -1.5030166 -1.5025753 -1.5024944 -1.5022131 -1.5021620 -1.5019444 -1.5018310 -1.4989181 -1.4987526 -1.4969777 -1.4967437 -0.2184617 -0.1841156 -0.1047492 -0.0792027 0.2892944 0.3252696 0.3773229 0.4204037 0.4349314 0.4529809 0.4882545 0.4963810 0.5065483 0.5156018 0.5196803 0.5248385 0.5422652 0.5460295 0.6923757 0.7023283 0.7159079 0.7229468 0.7703119 0.7928226 0.8721368 0.8972604 1.0273059 1.1000868 1.1847894 1.2279968 1.2589894 1.3123584 1.3420119 1.3569487 1.3719967 1.4188117 1.4725173 1.4834211 1.5187121 1.5475521 1.5929049 1.6015000 1.6058737 1.6211983 1.7035000 1.7228747 1.7600081 1.7704258 1.8018880 1.8334795 1.9081780 1.9622189 1.9742332 1.9974036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4455.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.20000 2425 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141398 -6.5141329 -6.5141144 -6.5141135 -6.5119888 -6.5119873 -6.5116683 -6.5116636 -6.5045647 -6.5045494 -6.5045341 -6.5045125 -5.7619037 -5.7619030 -3.3041255 -3.3041242 -3.2772034 -3.2772028 -3.2564871 -3.2564865 -1.5139036 -1.5138369 -1.5096107 -1.5094525 -1.5073239 -1.5072633 -1.5061807 -1.5060032 -1.5032539 -1.5030871 -1.5027293 -1.5025748 -1.5023361 -1.5021444 -1.5018979 -1.5017317 -1.4988921 -1.4987312 -1.4969839 -1.4967702 -0.2100341 -0.1761346 -0.0963877 -0.0713646 0.2948609 0.3299979 0.3747525 0.4136148 0.4365668 0.4549660 0.4829065 0.4936957 0.4971799 0.5134510 0.5189376 0.5259278 0.5401234 0.5436651 0.6801019 0.6961940 0.7073293 0.7154284 0.7543763 0.7731248 0.8761694 0.9009174 1.0268497 1.0953647 1.1619169 1.2058655 1.2326266 1.2938915 1.3194322 1.3435903 1.3559649 1.4172972 1.5042339 1.5148671 1.5257364 1.5489996 1.5832671 1.5977034 1.6293141 1.6440834 1.7096842 1.7162360 1.7627677 1.7704172 1.7985700 1.8223127 1.9388115 1.9704422 1.9887016 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)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.22222 2426 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141491 -6.5141407 -6.5141249 -6.5141233 -6.5119866 -6.5119860 -6.5116671 -6.5116630 -6.5045637 -6.5045463 -6.5045355 -6.5045112 -5.7618990 -5.7618984 -3.3042078 -3.3042067 -3.2771957 -3.2771951 -3.2564804 -3.2564799 -1.5134880 -1.5134519 -1.5098049 -1.5096498 -1.5068718 -1.5067832 -1.5061963 -1.5060747 -1.5033794 -1.5031832 -1.5028821 -1.5026907 -1.5024058 -1.5021487 -1.5017254 -1.5015564 -1.4988446 -1.4986982 -1.4969825 -1.4967711 -0.2006945 -0.1673242 -0.0871298 -0.0627314 0.3001934 0.3343220 0.3702703 0.4052664 0.4390896 0.4568055 0.4751464 0.4848306 0.4924438 0.5061362 0.5191254 0.5277112 0.5381769 0.5410848 0.6717753 0.6876477 0.6981704 0.7088690 0.7454829 0.7619089 0.8807071 0.9045076 1.0238243 1.0862855 1.1432989 1.1855968 1.2048631 1.2739706 1.2901739 1.3198416 1.3548340 1.4165371 1.5128442 1.5192176 1.5473231 1.5675793 1.5736213 1.5953616 1.6421723 1.6821137 1.7120236 1.7322404 1.7666138 1.7717983 1.7928480 1.8225610 1.9407133 1.9709480 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)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.24444 2427 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141560 -6.5141506 -6.5141379 -6.5141327 -6.5119873 -6.5119850 -6.5116662 -6.5116623 -6.5045616 -6.5045425 -6.5045359 -6.5045083 -5.7618942 -5.7618937 -3.3042922 -3.3042911 -3.2771878 -3.2771871 -3.2564733 -3.2564725 -1.5131169 -1.5130406 -1.5100301 -1.5098668 -1.5067726 -1.5066059 -1.5059043 -1.5058177 -1.5035440 -1.5032959 -1.5030492 -1.5028621 -1.5023917 -1.5021315 -1.5015068 -1.5013514 -1.4988025 -1.4986600 -1.4969768 -1.4967956 -0.1904804 -0.1577380 -0.0770186 -0.0533678 0.3045565 0.3373963 0.3639548 0.3953766 0.4418506 0.4571079 0.4649783 0.4748698 0.4905459 0.4983397 0.5158432 0.5258725 0.5376809 0.5415175 0.6663690 0.6800287 0.6899947 0.7017490 0.7408351 0.7599742 0.8852965 0.9075260 1.0173032 1.0729405 1.1303435 1.1665691 1.1781713 1.2551620 1.2607241 1.2937021 1.3571475 1.4144254 1.4947592 1.5207918 1.5464913 1.5694595 1.5999967 1.6072388 1.6638461 1.7006764 1.7223295 1.7470000 1.7729189 1.7890073 1.7975091 1.8297479 1.9285743 1.9641783 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)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.26667 2428 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141665 -6.5141606 -6.5141447 -6.5141432 -6.5119870 -6.5119832 -6.5116657 -6.5116622 -6.5045623 -6.5045410 -6.5045344 -6.5045096 -5.7618894 -5.7618889 -3.3043773 -3.3043764 -3.2771797 -3.2771790 -3.2564669 -3.2564654 -1.5127586 -1.5126720 -1.5102276 -1.5100579 -1.5068544 -1.5066977 -1.5053663 -1.5053079 -1.5036970 -1.5034662 -1.5032171 -1.5030769 -1.5023864 -1.5021353 -1.5012584 -1.5011199 -1.4987704 -1.4986339 -1.4969782 -1.4968192 -0.1794423 -0.1474465 -0.0661105 -0.0433593 0.3066104 0.3373108 0.3569986 0.3844267 0.4418162 0.4515898 0.4610014 0.4657310 0.4889113 0.4919585 0.5091528 0.5202615 0.5391848 0.5450067 0.6626073 0.6731725 0.6846911 0.6974898 0.7392402 0.7634210 0.8894179 0.9092595 1.0073319 1.0571419 1.1232382 1.1443864 1.1564263 1.2288295 1.2425239 1.2685401 1.3588402 1.4090800 1.4752913 1.5152690 1.5464172 1.5564324 1.6081141 1.6369611 1.6952638 1.7113492 1.7285066 1.7578353 1.7884785 1.7958032 1.8304995 1.8501641 1.9181159 1.9534331 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) : 0.0 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 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.28889 2429 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141754 -6.5141695 -6.5141579 -6.5141540 -6.5119863 -6.5119826 -6.5116648 -6.5116604 -6.5045613 -6.5045387 -6.5045311 -6.5045062 -5.7618846 -5.7618842 -3.3044603 -3.3044598 -3.2771717 -3.2771709 -3.2564592 -3.2564582 -1.5124088 -1.5123254 -1.5104474 -1.5102896 -1.5070175 -1.5068407 -1.5048791 -1.5047657 -1.5038345 -1.5036042 -1.5033924 -1.5032195 -1.5023398 -1.5020938 -1.5009822 -1.5008667 -1.4987329 -1.4985719 -1.4969728 -1.4968112 -0.1676461 -0.1365447 -0.0544830 -0.0328241 0.3042273 0.3310856 0.3517599 0.3738792 0.4324620 0.4508444 0.4579452 0.4597919 0.4850944 0.4898390 0.5015750 0.5133658 0.5418091 0.5494548 0.6595886 0.6675790 0.6823256 0.6979674 0.7396472 0.7695086 0.8923699 0.9087230 0.9953633 1.0414815 1.1167067 1.1239045 1.1382756 1.2000171 1.2280528 1.2489460 1.3568804 1.4006292 1.4578806 1.5081533 1.5364550 1.5561226 1.6140741 1.6395683 1.7250383 1.7348971 1.7475228 1.7546727 1.7947793 1.8150435 1.8636650 1.8907754 1.9137466 1.9413673 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)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.31111 2430 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141814 -6.5141786 -6.5141624 -6.5141578 -6.5119854 -6.5119822 -6.5116653 -6.5116613 -6.5045614 -6.5045374 -6.5045287 -6.5045036 -5.7618800 -5.7618797 -3.3045410 -3.3045399 -3.2771642 -3.2771634 -3.2564525 -3.2564515 -1.5121006 -1.5119739 -1.5106031 -1.5104765 -1.5071849 -1.5070398 -1.5044194 -1.5042969 -1.5038831 -1.5037001 -1.5034516 -1.5033310 -1.5022903 -1.5020499 -1.5007023 -1.5005869 -1.4987230 -1.4985723 -1.4969603 -1.4968180 -0.1551796 -0.1251609 -0.0422402 -0.0219216 0.2955978 0.3191517 0.3470577 0.3651949 0.4215263 0.4496364 0.4539283 0.4576939 0.4813785 0.4895821 0.4955724 0.5068097 0.5448772 0.5539971 0.6572915 0.6637462 0.6826486 0.7022159 0.7411377 0.7771342 0.8932573 0.9048405 0.9834591 1.0282894 1.0938968 1.1202480 1.1243224 1.1726759 1.2084472 1.2398182 1.3494077 1.3893956 1.4462913 1.4940926 1.5319961 1.5615836 1.6090373 1.6388900 1.7364842 1.7408770 1.7679932 1.7772713 1.8133927 1.8260373 1.9022621 1.9132967 1.9299624 1.9402418 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)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.33333 2431 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141892 -6.5141866 -6.5141672 -6.5141664 -6.5119858 -6.5119814 -6.5116661 -6.5116604 -6.5045609 -6.5045371 -6.5045301 -6.5045020 -5.7618756 -5.7618754 -3.3046167 -3.3046165 -3.2771579 -3.2771565 -3.2564463 -3.2564457 -1.5118703 -1.5117289 -1.5107516 -1.5106244 -1.5072953 -1.5071997 -1.5043705 -1.5042213 -1.5038682 -1.5038109 -1.5032112 -1.5031667 -1.5022445 -1.5020364 -1.5004561 -1.5003393 -1.4986630 -1.4985499 -1.4969653 -1.4968470 -0.1421642 -0.1134705 -0.0295280 -0.0108720 0.2815937 0.3038627 0.3398724 0.3571742 0.4135713 0.4467284 0.4520717 0.4550256 0.4799889 0.4878591 0.4931772 0.5018454 0.5480868 0.5582860 0.6559675 0.6615348 0.6851350 0.7089131 0.7431856 0.7857017 0.8912906 0.8970098 0.9731949 1.0188295 1.0714488 1.1040100 1.1259945 1.1488747 1.1874411 1.2356936 1.3382138 1.3745048 1.4416042 1.4757754 1.5374338 1.5620564 1.5982185 1.6472419 1.7256267 1.7419001 1.7750799 1.8171175 1.8205976 1.8557932 1.9191837 1.9210533 1.9444275 1.9801015 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 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 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.40909 0.35556 2432 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142018 -6.5141974 -6.5141751 -6.5141742 -6.5119855 -6.5119807 -6.5116653 -6.5116608 -6.5045601 -6.5045382 -6.5045286 -6.5045001 -5.7618717 -5.7618714 -3.3046878 -3.3046871 -3.2771512 -3.2771502 -3.2564405 -3.2564401 -1.5117369 -1.5115422 -1.5108584 -1.5107123 -1.5074627 -1.5073538 -1.5044712 -1.5043677 -1.5040025 -1.5039323 -1.5028108 -1.5027990 -1.5021703 -1.5019851 -1.5002135 -1.5000830 -1.4986218 -1.4985091 -1.4970093 -1.4968524 -0.1287634 -0.1017139 -0.0165479 0.0000275 0.2649270 0.2867561 0.3293426 0.3469028 0.4104342 0.4440791 0.4506561 0.4525637 0.4801076 0.4854672 0.4926586 0.4995458 0.5512929 0.5621183 0.6556066 0.6605922 0.6891955 0.7171610 0.7455418 0.7946194 0.8853514 0.8868232 0.9648806 1.0127790 1.0512488 1.0894432 1.1171204 1.1396952 1.1687863 1.2312693 1.3269314 1.3577071 1.4350459 1.4652413 1.5425648 1.5545370 1.5981850 1.6578478 1.7083392 1.7448153 1.7743164 1.8176333 1.8531292 1.8802562 1.9282335 1.9367773 1.9671144 1.9924605 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)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.40909 0.37778 2433 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142054 -6.5142022 -6.5141789 -6.5141776 -6.5119841 -6.5119776 -6.5116651 -6.5116595 -6.5045576 -6.5045378 -6.5045256 -6.5044958 -5.7618681 -5.7618678 -3.3047505 -3.3047493 -3.2771452 -3.2771442 -3.2564349 -3.2564343 -1.5116649 -1.5114608 -1.5108319 -1.5106702 -1.5075786 -1.5075026 -1.5045633 -1.5044563 -1.5041369 -1.5040225 -1.5024326 -1.5023930 -1.5020095 -1.5018688 -1.4999456 -1.4998069 -1.4985828 -1.4985016 -1.4969671 -1.4968219 -0.1152027 -0.0902235 -0.0035857 0.0103851 0.2479188 0.2692094 0.3161917 0.3336730 0.4114155 0.4405860 0.4506465 0.4519400 0.4793011 0.4844671 0.4924764 0.4996521 0.5543813 0.5653522 0.6559673 0.6605356 0.6944706 0.7261867 0.7482252 0.8028842 0.8727353 0.8797492 0.9576151 1.0085023 1.0336877 1.0761959 1.1009754 1.1411639 1.1560331 1.2237027 1.3172531 1.3429021 1.4193761 1.4685594 1.5270306 1.5633380 1.6054342 1.6671053 1.6925657 1.7439962 1.7698860 1.8127077 1.8787727 1.8863633 1.9470091 1.9529490 1.9917824 1.9955280 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)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.40909 0.40000 2434 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142138 -6.5142117 -6.5141865 -6.5141826 -6.5119834 -6.5119768 -6.5116654 -6.5116575 -6.5045571 -6.5045386 -6.5045238 -6.5044931 -5.7618650 -5.7618648 -3.3048053 -3.3048046 -3.2771402 -3.2771387 -3.2564307 -3.2564295 -1.5116732 -1.5114812 -1.5107358 -1.5105954 -1.5077014 -1.5076442 -1.5047053 -1.5045959 -1.5042633 -1.5041763 -1.5022851 -1.5021656 -1.5017656 -1.5016971 -1.4997132 -1.4995726 -1.4985503 -1.4984898 -1.4969565 -1.4968228 -0.1018006 -0.0794568 0.0089481 0.0197173 0.2321683 0.2524341 0.3019190 0.3187469 0.4144331 0.4369535 0.4502876 0.4546254 0.4774940 0.4836989 0.4937049 0.5005458 0.5572493 0.5678899 0.6567281 0.6609976 0.7007238 0.7348902 0.7517711 0.8083054 0.8615186 0.8721465 0.9504226 1.0039639 1.0191485 1.0612860 1.0923855 1.1366346 1.1553439 1.2122445 1.3072321 1.3343426 1.4023656 1.4753318 1.5093748 1.5767465 1.6140832 1.6651016 1.6890772 1.7379123 1.7631429 1.8075779 1.8873685 1.8971360 1.9511024 1.9638168 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)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.40909 0.42222 2435 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142208 -6.5142197 -6.5141918 -6.5141883 -6.5119820 -6.5119757 -6.5116650 -6.5116581 -6.5045579 -6.5045391 -6.5045219 -6.5044915 -5.7618625 -5.7618622 -3.3048509 -3.3048497 -3.2771358 -3.2771346 -3.2564268 -3.2564258 -1.5116776 -1.5115433 -1.5106425 -1.5105220 -1.5077830 -1.5077464 -1.5047861 -1.5047351 -1.5043648 -1.5043074 -1.5022251 -1.5020581 -1.5015061 -1.5014562 -1.4995432 -1.4993895 -1.4985343 -1.4984774 -1.4969454 -1.4968195 -0.0889956 -0.0700271 0.0204571 0.0275324 0.2188195 0.2375079 0.2882080 0.3036307 0.4177902 0.4337334 0.4512607 0.4579615 0.4756297 0.4826549 0.4957650 0.5013776 0.5597876 0.5697030 0.6576274 0.6616849 0.7076793 0.7416135 0.7574055 0.8072258 0.8559704 0.8649897 0.9433399 0.9974285 1.0084738 1.0450354 1.0924920 1.1317121 1.1592188 1.1980941 1.2964873 1.3313341 1.3894422 1.4707548 1.5056881 1.5889872 1.6209137 1.6565912 1.6959572 1.7265582 1.7562293 1.8028631 1.8887747 1.9104392 1.9502014 1.9744246 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 91 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)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.40909 0.44444 2436 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142295 -6.5142260 -6.5141945 -6.5141942 -6.5119817 -6.5119770 -6.5116677 -6.5116581 -6.5045587 -6.5045402 -6.5045203 -6.5044905 -5.7618605 -5.7618604 -3.3048853 -3.3048849 -3.2771327 -3.2771317 -3.2564241 -3.2564225 -1.5117330 -1.5116156 -1.5105677 -1.5104621 -1.5079288 -1.5078427 -1.5048593 -1.5048256 -1.5044447 -1.5043953 -1.5021977 -1.5020245 -1.5012843 -1.5012527 -1.4994017 -1.4992882 -1.4985184 -1.4984573 -1.4969284 -1.4968337 -0.0773887 -0.0627029 0.0299555 0.0336510 0.2086181 0.2254246 0.2767009 0.2896852 0.4206338 0.4310220 0.4533532 0.4610540 0.4740023 0.4816891 0.4977976 0.5018572 0.5618817 0.5708392 0.6584638 0.6623770 0.7147996 0.7459665 0.7651087 0.7991094 0.8538722 0.8618376 0.9372011 0.9892921 1.0017359 1.0301098 1.0982812 1.1302532 1.1616318 1.1833529 1.2880515 1.3279101 1.3848004 1.4536238 1.5169363 1.5922707 1.6272169 1.6573822 1.7000246 1.7113837 1.7525809 1.7975738 1.8905925 1.9199795 1.9538925 1.9826360 1.9951206 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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 15 703 4 allocate phsc 0.0 MB dimensions 703 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 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.40909 0.46667 2437 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142303 -6.5142294 -6.5141974 -6.5141941 -6.5119827 -6.5119789 -6.5116696 -6.5116585 -6.5045591 -6.5045400 -6.5045199 -6.5044905 -5.7618591 -5.7618591 -3.3049090 -3.3049078 -3.2771306 -3.2771296 -3.2564222 -3.2564206 -1.5118030 -1.5116604 -1.5105197 -1.5104524 -1.5079431 -1.5078956 -1.5049049 -1.5048869 -1.5044625 -1.5044403 -1.5021840 -1.5020042 -1.5011388 -1.5011043 -1.4993045 -1.4992006 -1.4985190 -1.4984340 -1.4969462 -1.4968661 -0.0677557 -0.0583253 0.0354949 0.0390195 0.2018648 0.2170168 0.2688966 0.2782828 0.4228296 0.4287886 0.4558101 0.4632577 0.4727815 0.4809811 0.4994381 0.5019239 0.5633975 0.5714305 0.6590932 0.6629194 0.7209930 0.7496433 0.7724485 0.7886456 0.8488852 0.8652261 0.9328317 0.9821231 0.9980507 1.0181877 1.1074723 1.1303184 1.1609468 1.1710106 1.2836220 1.3217789 1.3897404 1.4347813 1.5322698 1.5820266 1.6402930 1.6660045 1.6936949 1.6974140 1.7548869 1.7908728 1.8926828 1.9259657 1.9621578 1.9798417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.40909 0.48889 2438 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142340 -6.5142316 -6.5142016 -6.5141987 -6.5119854 -6.5119793 -6.5116697 -6.5116573 -6.5045592 -6.5045430 -6.5045219 -6.5044908 -5.7618585 -5.7618584 -3.3049214 -3.3049202 -3.2771292 -3.2771282 -3.2564211 -3.2564200 -1.5118542 -1.5117249 -1.5104787 -1.5104201 -1.5079720 -1.5079128 -1.5049760 -1.5049380 -1.5045327 -1.5045070 -1.5022152 -1.5020337 -1.5010651 -1.5010265 -1.4992498 -1.4991456 -1.4985143 -1.4984468 -1.4969726 -1.4968625 -0.0610251 -0.0575441 0.0374675 0.0426223 0.1985269 0.2127594 0.2656562 0.2711182 0.4244802 0.4270484 0.4575557 0.4642326 0.4721612 0.4805932 0.5005586 0.5016470 0.5642031 0.5716544 0.6594290 0.6632114 0.7246626 0.7531414 0.7758318 0.7817661 0.8452092 0.8683420 0.9306267 0.9778934 0.9970362 1.0109187 1.1178394 1.1273200 1.1582658 1.1648157 1.2824845 1.3166226 1.4013153 1.4170643 1.5488611 1.5663307 1.6571738 1.6755016 1.6770619 1.6888943 1.7599926 1.7846034 1.8942726 1.9287920 1.9688779 1.9799652 1.9960994 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) : 0.1 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 15 720 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 96 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)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.00000 2439 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140922 -6.5140864 -6.5140655 -6.5140644 -6.5120013 -6.5119994 -6.5116756 -6.5116690 -6.5045754 -6.5045683 -6.5045350 -6.5045204 -5.7619273 -5.7619269 -3.3037065 -3.3037050 -3.2772440 -3.2772434 -3.2565221 -3.2565217 -1.5162169 -1.5161363 -1.5102980 -1.5102856 -1.5085458 -1.5084275 -1.5053692 -1.5052506 -1.5034249 -1.5032758 -1.5028789 -1.5026827 -1.5016305 -1.5015967 -1.5014671 -1.5014034 -1.4990204 -1.4989504 -1.4970698 -1.4969166 -0.2422676 -0.2240577 -0.1313551 -0.1173229 0.2775229 0.2978465 0.3913863 0.4231299 0.4393294 0.4467639 0.4928348 0.4940287 0.5140477 0.5156148 0.5209949 0.5239301 0.5445742 0.5483719 0.6987326 0.7025483 0.8505626 0.8602934 0.8667649 0.8821506 0.9702557 0.9827163 1.0259701 1.0649941 1.1593130 1.1655056 1.2761977 1.2931262 1.3479686 1.3764309 1.4658479 1.4844720 1.4902872 1.4932218 1.5635061 1.5864274 1.6026274 1.6204593 1.6282063 1.6523542 1.6572204 1.7049497 1.7067175 1.7323611 1.7344706 1.7563129 1.7768283 1.7961260 1.9226464 1.9375604 1.9443492 1.9692998 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) : 0.1 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 15 720 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.02222 2440 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140925 -6.5140890 -6.5140661 -6.5140613 -6.5120014 -6.5119990 -6.5116751 -6.5116689 -6.5045726 -6.5045699 -6.5045350 -6.5045224 -5.7619269 -5.7619265 -3.3037123 -3.3037114 -3.2772431 -3.2772427 -3.2565217 -3.2565214 -1.5161621 -1.5160897 -1.5102516 -1.5102118 -1.5085436 -1.5084339 -1.5053745 -1.5052628 -1.5034221 -1.5032707 -1.5028715 -1.5026829 -1.5016445 -1.5016302 -1.5014911 -1.5014653 -1.4990340 -1.4989485 -1.4970359 -1.4969072 -0.2417629 -0.2235635 -0.1308558 -0.1168359 0.2779357 0.2982400 0.3915967 0.4234182 0.4389551 0.4462740 0.4932810 0.4944508 0.5131243 0.5145218 0.5220198 0.5248135 0.5446222 0.5483619 0.6988362 0.7027049 0.8478765 0.8571379 0.8660553 0.8777868 0.9634128 0.9759815 1.0270002 1.0661081 1.1670045 1.1734854 1.2784098 1.2957977 1.3508139 1.3785032 1.4596688 1.4782536 1.4840013 1.4905946 1.5607485 1.5806378 1.5924643 1.6199384 1.6288984 1.6551701 1.6660393 1.7047707 1.7173608 1.7268358 1.7404449 1.7581521 1.7830208 1.8061079 1.9142363 1.9276528 1.9456367 1.9760610 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 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 15 721 4 allocate phsc 0.0 MB dimensions 721 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 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6246.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2776.336 Mflops Seclr4(Backtransform (CPU)) : 0.010 1247.618 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.04444 2441 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140969 -6.5140925 -6.5140656 -6.5140637 -6.5120005 -6.5119992 -6.5116767 -6.5116685 -6.5045717 -6.5045685 -6.5045370 -6.5045224 -5.7619260 -5.7619255 -3.3037300 -3.3037287 -3.2772415 -3.2772411 -3.2565203 -3.2565199 -1.5160505 -1.5159759 -1.5101360 -1.5101180 -1.5085794 -1.5084897 -1.5054237 -1.5053232 -1.5033893 -1.5032434 -1.5028577 -1.5026623 -1.5016836 -1.5016680 -1.5015418 -1.5015218 -1.4990307 -1.4989586 -1.4970267 -1.4969047 -0.2402493 -0.2220819 -0.1293590 -0.1153763 0.2791686 0.2994141 0.3921953 0.4242706 0.4378371 0.4449255 0.4945383 0.4956884 0.5110307 0.5123551 0.5239950 0.5266970 0.5447719 0.5483108 0.6991393 0.7031674 0.8349224 0.8520367 0.8597213 0.8721750 0.9455261 0.9582694 1.0294723 1.0688855 1.1875949 1.1946906 1.2834980 1.3013967 1.3596650 1.3850246 1.4421093 1.4585461 1.4771535 1.4843217 1.5429307 1.5627862 1.5800496 1.6031960 1.6464297 1.6634621 1.6827301 1.7121712 1.7223890 1.7291961 1.7528995 1.7632393 1.7988402 1.8308777 1.9037978 1.9125537 1.9389049 1.9796372 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)) : 0.020 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)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.45455 0.06667 2442 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140939 -6.5140859 -6.5140661 -6.5140645 -6.5119984 -6.5119978 -6.5116711 -6.5116682 -6.5045682 -6.5045677 -6.5045348 -6.5045196 -5.7619243 -5.7619239 -3.3037578 -3.3037566 -3.2772383 -3.2772382 -3.2565174 -3.2565167 -1.5158455 -1.5157539 -1.5098838 -1.5098288 -1.5086080 -1.5085298 -1.5054116 -1.5053525 -1.5033170 -1.5031636 -1.5028223 -1.5025982 -1.5017068 -1.5016992 -1.5015815 -1.5015265 -1.4989935 -1.4989186 -1.4970264 -1.4968773 -0.2377297 -0.2196160 -0.1268677 -0.1129474 0.2812039 0.3013484 0.3930874 0.4256323 0.4359667 0.4430659 0.4963521 0.4976160 0.5085772 0.5100371 0.5259923 0.5285787 0.5450489 0.5481642 0.6996243 0.7039342 0.8136993 0.8336258 0.8568979 0.8711832 0.9216508 0.9341939 1.0324536 1.0723020 1.2162164 1.2238229 1.2880092 1.3042446 1.3737015 1.3945471 1.4211837 1.4391098 1.4694358 1.4731350 1.5178838 1.5399643 1.5636829 1.5875342 1.6601510 1.6774686 1.6970046 1.7187730 1.7270762 1.7354815 1.7664791 1.7746816 1.8230549 1.8605807 1.8998578 1.9042180 1.9301236 1.9682189 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 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 15 713 4 allocate phsc 0.0 MB dimensions 713 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 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.08889 2443 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140956 -6.5140924 -6.5140730 -6.5140687 -6.5119969 -6.5119965 -6.5116707 -6.5116680 -6.5045668 -6.5045644 -6.5045348 -6.5045192 -5.7619221 -5.7619216 -3.3037978 -3.3037957 -3.2772346 -3.2772343 -3.2565143 -3.2565129 -1.5156004 -1.5155764 -1.5095842 -1.5095641 -1.5086997 -1.5086043 -1.5054825 -1.5054344 -1.5032617 -1.5031135 -1.5027728 -1.5025580 -1.5018194 -1.5018153 -1.5016444 -1.5015768 -1.4989660 -1.4988987 -1.4970207 -1.4968612 -0.2342093 -0.2161720 -0.1233873 -0.1095559 0.2840066 0.3040049 0.3940826 0.4273897 0.4332767 0.4412392 0.4982290 0.4998583 0.5063150 0.5080334 0.5275496 0.5297310 0.5454821 0.5478310 0.7002349 0.7049528 0.7887673 0.8083372 0.8554133 0.8689771 0.8974531 0.9081937 1.0354393 1.0756609 1.2473447 1.2555853 1.2882664 1.3009041 1.3827566 1.3960574 1.4080337 1.4360079 1.4571401 1.4601682 1.4954298 1.5197086 1.5466764 1.5769832 1.6643526 1.6823672 1.6983096 1.7303028 1.7384526 1.7425681 1.7749571 1.7960315 1.8537346 1.8725191 1.9014285 1.9146043 1.9374489 1.9516023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.11111 2444 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141029 -6.5141022 -6.5140786 -6.5140719 -6.5119948 -6.5119895 -6.5116700 -6.5116677 -6.5045631 -6.5045616 -6.5045322 -6.5045190 -5.7619191 -5.7619187 -3.3038467 -3.3038462 -3.2772293 -3.2772292 -3.2565095 -3.2565089 -1.5153812 -1.5153063 -1.5092424 -1.5092262 -1.5087860 -1.5086868 -1.5055857 -1.5055152 -1.5031920 -1.5030447 -1.5027037 -1.5025102 -1.5019371 -1.5019037 -1.5017545 -1.5016678 -1.4989237 -1.4988668 -1.4969819 -1.4968473 -0.2296953 -0.2117583 -0.1189259 -0.1052106 0.2875233 0.3073264 0.3948844 0.4293152 0.4297273 0.4401108 0.4988993 0.5010159 0.5058347 0.5072695 0.5282404 0.5295390 0.5460430 0.5472113 0.7008941 0.7061743 0.7629244 0.7815874 0.8463126 0.8578677 0.8816707 0.8894058 1.0382274 1.0786268 1.2650451 1.2777041 1.2874469 1.3021771 1.3721001 1.3950875 1.4049122 1.4276317 1.4422812 1.4614803 1.4895108 1.5093255 1.5368170 1.5717469 1.6609502 1.6717132 1.6923809 1.7372381 1.7463723 1.7543547 1.7916544 1.8193453 1.8612878 1.8825094 1.9101357 1.9378160 1.9542447 1.9618332 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.13333 2445 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141086 -6.5141073 -6.5140864 -6.5140843 -6.5119953 -6.5119869 -6.5116702 -6.5116691 -6.5045620 -6.5045609 -6.5045324 -6.5045209 -5.7619158 -5.7619155 -3.3039060 -3.3039050 -3.2772239 -3.2772236 -3.2565048 -3.2565043 -1.5150408 -1.5149825 -1.5089931 -1.5088540 -1.5087902 -1.5087888 -1.5057042 -1.5056415 -1.5031176 -1.5030255 -1.5026144 -1.5024831 -1.5020928 -1.5020100 -1.5018562 -1.5018116 -1.4989197 -1.4988405 -1.4969730 -1.4968598 -0.2241980 -0.2063870 -0.1134947 -0.0999263 0.2916762 0.3112276 0.3950664 0.4252550 0.4312291 0.4402949 0.4971851 0.4997226 0.5081816 0.5088458 0.5273107 0.5277172 0.5462493 0.5464802 0.7014383 0.7074446 0.7382569 0.7556718 0.8235370 0.8362121 0.8756646 0.8868617 1.0406687 1.0809428 1.2493386 1.2672671 1.2995227 1.3214085 1.3599793 1.3942229 1.4011585 1.4064500 1.4310968 1.4561771 1.5107110 1.5239080 1.5375116 1.5701923 1.6469770 1.6533794 1.6906368 1.7397106 1.7496379 1.7603418 1.8045299 1.8289700 1.8703728 1.8895741 1.9365682 1.9607301 1.9875012 1.9905029 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 94 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)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.15556 2446 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141169 -6.5141142 -6.5140925 -6.5140921 -6.5119881 -6.5119859 -6.5116700 -6.5116671 -6.5045610 -6.5045563 -6.5045315 -6.5045193 -5.7619120 -5.7619117 -3.3039722 -3.3039719 -3.2772172 -3.2772171 -3.2564991 -3.2564987 -1.5146824 -1.5146301 -1.5091286 -1.5090193 -1.5083208 -1.5082868 -1.5058598 -1.5057551 -1.5030691 -1.5030261 -1.5025400 -1.5024624 -1.5021795 -1.5020981 -1.5019111 -1.5018720 -1.4988908 -1.4987998 -1.4969445 -1.4968120 -0.2177308 -0.2000738 -0.1071084 -0.0937206 0.2963496 0.3155854 0.3941315 0.4200002 0.4330522 0.4420181 0.4942219 0.4974443 0.5105737 0.5120974 0.5233046 0.5251212 0.5449297 0.5463003 0.7015102 0.7083842 0.7165077 0.7323834 0.7977832 0.8103178 0.8766012 0.8889963 1.0425067 1.0822237 1.2250520 1.2469281 1.2945787 1.3307421 1.3429312 1.3766965 1.3848627 1.4132285 1.4446840 1.4536345 1.5283743 1.5496870 1.5622779 1.5713358 1.6269984 1.6330139 1.6934311 1.7372640 1.7531986 1.7630314 1.7902938 1.8279981 1.8898348 1.9208059 1.9712840 1.9866869 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 93 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.17778 2447 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141271 -6.5141250 -6.5141025 -6.5141005 -6.5119907 -6.5119878 -6.5116694 -6.5116678 -6.5045616 -6.5045545 -6.5045335 -6.5045200 -5.7619079 -5.7619076 -3.3040462 -3.3040456 -3.2772110 -3.2772102 -3.2564941 -3.2564923 -1.5143162 -1.5142488 -1.5093610 -1.5092617 -1.5078124 -1.5077688 -1.5060087 -1.5059188 -1.5031398 -1.5030261 -1.5025490 -1.5025118 -1.5022602 -1.5022212 -1.5019548 -1.5018993 -1.4988606 -1.4987785 -1.4969780 -1.4968190 -0.2103121 -0.1928401 -0.0997885 -0.0866185 0.3013666 0.3202110 0.3916471 0.4138920 0.4352653 0.4448598 0.4905828 0.4947443 0.5096540 0.5154996 0.5184767 0.5218699 0.5431088 0.5450177 0.6979950 0.7005714 0.7085788 0.7137830 0.7744231 0.7859194 0.8797714 0.8923999 1.0432526 1.0817845 1.2001966 1.2237284 1.2761421 1.3175564 1.3233007 1.3500254 1.3771659 1.4137719 1.4752772 1.4806008 1.5333800 1.5636932 1.5841393 1.5966587 1.6129542 1.6190937 1.6987078 1.7273821 1.7579040 1.7638078 1.7781912 1.8105363 1.9263596 1.9605873 1.9906517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.20000 2448 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141373 -6.5141356 -6.5141153 -6.5141123 -6.5119896 -6.5119879 -6.5116698 -6.5116669 -6.5045597 -6.5045540 -6.5045344 -6.5045198 -5.7619035 -5.7619032 -3.3041251 -3.3041248 -3.2772036 -3.2772027 -3.2564877 -3.2564862 -1.5139086 -1.5138785 -1.5095641 -1.5094895 -1.5073132 -1.5072704 -1.5061546 -1.5060505 -1.5032197 -1.5031047 -1.5026675 -1.5026058 -1.5023855 -1.5022457 -1.5018989 -1.5017889 -1.4988366 -1.4987597 -1.4969783 -1.4968262 -0.2019656 -0.1847143 -0.0915608 -0.0786515 0.3064501 0.3248096 0.3873750 0.4068020 0.4381838 0.4482430 0.4860066 0.4913739 0.5019365 0.5112351 0.5189430 0.5229134 0.5406878 0.5424420 0.6850065 0.6939573 0.7020385 0.7074727 0.7563891 0.7661084 0.8838626 0.8963446 1.0420946 1.0785655 1.1775174 1.2015547 1.2507337 1.2927872 1.2991888 1.3243086 1.3748175 1.4126979 1.5123728 1.5161212 1.5343629 1.5617332 1.5752808 1.6043779 1.6336116 1.6432123 1.7038683 1.7167576 1.7606904 1.7644088 1.7729181 1.7986121 1.9591896 1.9908075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4455.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.22222 2449 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141489 -6.5141408 -6.5141251 -6.5141235 -6.5119891 -6.5119863 -6.5116670 -6.5116648 -6.5045578 -6.5045493 -6.5045318 -6.5045196 -5.7618989 -5.7618985 -3.3042075 -3.3042070 -3.2771957 -3.2771950 -3.2564802 -3.2564795 -1.5135054 -1.5134800 -1.5097722 -1.5096972 -1.5068585 -1.5068181 -1.5061689 -1.5060969 -1.5033432 -1.5032051 -1.5028451 -1.5027178 -1.5023852 -1.5022271 -1.5017252 -1.5016314 -1.4987807 -1.4986743 -1.4969648 -1.4968444 -0.1927223 -0.1757328 -0.0824613 -0.0698633 0.3111370 0.3288893 0.3813044 0.3985538 0.4416817 0.4516839 0.4793593 0.4849554 0.4940452 0.5028859 0.5203922 0.5251611 0.5381110 0.5394183 0.6759033 0.6846450 0.6959476 0.7026057 0.7454707 0.7538258 0.8883566 0.9004203 1.0379323 1.0713728 1.1590784 1.1826402 1.2227891 1.2650360 1.2730902 1.2979342 1.3757701 1.4125796 1.5176016 1.5366325 1.5451148 1.5689315 1.5777138 1.6075084 1.6523161 1.6754484 1.7017614 1.7236840 1.7620495 1.7720945 1.7735843 1.7980329 1.9587844 1.9833174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4455.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.24444 2450 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141562 -6.5141526 -6.5141380 -6.5141345 -6.5119888 -6.5119853 -6.5116665 -6.5116646 -6.5045566 -6.5045473 -6.5045313 -6.5045180 -5.7618941 -5.7618938 -3.3042921 -3.3042917 -3.2771875 -3.2771871 -3.2564732 -3.2564726 -1.5131188 -1.5130871 -1.5100032 -1.5098999 -1.5067372 -1.5066536 -1.5058957 -1.5058605 -1.5034944 -1.5033560 -1.5030163 -1.5029265 -1.5023522 -1.5022076 -1.5015052 -1.5014300 -1.4987493 -1.4986490 -1.4969632 -1.4968448 -0.1826231 -0.1659451 -0.0725368 -0.0603127 0.3146059 0.3315486 0.3737280 0.3891259 0.4452367 0.4546871 0.4689224 0.4749242 0.4903661 0.4954913 0.5181664 0.5238739 0.5372474 0.5390304 0.6697652 0.6771913 0.6897788 0.6966214 0.7404515 0.7500561 0.8928163 0.9041599 1.0298901 1.0597797 1.1462944 1.1672578 1.1947748 1.2355625 1.2496414 1.2713619 1.3772590 1.4110577 1.4996609 1.5265518 1.5529226 1.5887399 1.6005862 1.6179378 1.6680938 1.6855409 1.7100474 1.7368030 1.7758003 1.7783395 1.7925991 1.8081467 1.9431322 1.9678746 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 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 15 707 4 allocate phsc 0.0 MB dimensions 707 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 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4417.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.26667 2451 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141642 -6.5141628 -6.5141445 -6.5141435 -6.5119879 -6.5119842 -6.5116655 -6.5116641 -6.5045544 -6.5045454 -6.5045295 -6.5045160 -5.7618893 -5.7618890 -3.3043769 -3.3043766 -3.2771795 -3.2771792 -3.2564661 -3.2564656 -1.5127578 -1.5127267 -1.5101953 -1.5101053 -1.5068134 -1.5067375 -1.5053531 -1.5053261 -1.5036414 -1.5035242 -1.5031883 -1.5030992 -1.5023153 -1.5021559 -1.5012507 -1.5011823 -1.4987195 -1.4986245 -1.4969572 -1.4968319 -0.1717224 -0.1554157 -0.0618504 -0.0500768 0.3154127 0.3311174 0.3656023 0.3790445 0.4470158 0.4561744 0.4580897 0.4646031 0.4882306 0.4905607 0.5117977 0.5181060 0.5391146 0.5421903 0.6651447 0.6707695 0.6857754 0.6931343 0.7394435 0.7518722 0.8966933 0.9069158 1.0182830 1.0450117 1.1391444 1.1522480 1.1692358 1.2062001 1.2300771 1.2460816 1.3765692 1.4058359 1.4824678 1.5145872 1.5578319 1.5811707 1.6195699 1.6262015 1.6978368 1.7043449 1.7154183 1.7502508 1.7796964 1.7890601 1.8283122 1.8388716 1.9284843 1.9514128 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)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.28889 2452 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141751 -6.5141711 -6.5141580 -6.5141550 -6.5119868 -6.5119830 -6.5116654 -6.5116644 -6.5045563 -6.5045448 -6.5045266 -6.5045146 -5.7618846 -5.7618844 -3.3044604 -3.3044603 -3.2771719 -3.2771713 -3.2564594 -3.2564585 -1.5124046 -1.5123841 -1.5104146 -1.5103210 -1.5069940 -1.5069204 -1.5048716 -1.5047923 -1.5037963 -1.5036723 -1.5033714 -1.5032723 -1.5022766 -1.5021374 -1.5009908 -1.5009220 -1.4986951 -1.4986021 -1.4969604 -1.4968533 -0.1600922 -0.1442306 -0.0504877 -0.0392624 0.3114525 0.3253350 0.3584429 0.3695623 0.4402109 0.4532671 0.4545731 0.4588990 0.4861984 0.4886960 0.5038102 0.5107442 0.5423751 0.5466513 0.6612841 0.6654574 0.6848027 0.6937737 0.7409870 0.7566188 0.8991813 0.9077359 1.0048822 1.0295008 1.1310033 1.1365078 1.1497705 1.1783889 1.2132683 1.2256661 1.3709655 1.3958373 1.4702297 1.5086599 1.5490961 1.5770908 1.6115517 1.6370301 1.7203217 1.7364728 1.7426892 1.7539093 1.7848095 1.7966231 1.8695626 1.8832610 1.9193051 1.9367760 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)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.31111 2453 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141785 -6.5141773 -6.5141588 -6.5141569 -6.5119836 -6.5119813 -6.5116640 -6.5116581 -6.5045549 -6.5045430 -6.5045220 -6.5045076 -5.7618798 -5.7618797 -3.3045401 -3.3045398 -3.2771640 -3.2771628 -3.2564523 -3.2564513 -1.5120619 -1.5119580 -1.5105357 -1.5104811 -1.5071246 -1.5070657 -1.5043831 -1.5043066 -1.5038506 -1.5037513 -1.5033971 -1.5033234 -1.5022238 -1.5020849 -1.5006684 -1.5005770 -1.4986513 -1.4985871 -1.4969278 -1.4968401 -0.1478273 -0.1325072 -0.0385635 -0.0280127 0.3013938 0.3136920 0.3519839 0.3613941 0.4306076 0.4459902 0.4548233 0.4576334 0.4850288 0.4889293 0.4963919 0.5037718 0.5461340 0.5513875 0.6584546 0.6617968 0.6864400 0.6975900 0.7441321 0.7631184 0.8992251 0.9054435 0.9920136 1.0157748 1.1070030 1.1324131 1.1331350 1.1552567 1.1947656 1.2159297 1.3597170 1.3815054 1.4649311 1.5059176 1.5324638 1.5724906 1.6039184 1.6491426 1.7256937 1.7489968 1.7698355 1.7804532 1.7944449 1.8111196 1.9060639 1.9194830 1.9245402 1.9382003 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)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.45455 0.33333 2454 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141884 -6.5141872 -6.5141671 -6.5141661 -6.5119837 -6.5119793 -6.5116622 -6.5116573 -6.5045544 -6.5045426 -6.5045205 -6.5045049 -5.7618755 -5.7618754 -3.3046166 -3.3046166 -3.2771569 -3.2771558 -3.2564460 -3.2564452 -1.5118193 -1.5117068 -1.5106921 -1.5106215 -1.5072778 -1.5072262 -1.5043449 -1.5042604 -1.5038528 -1.5038424 -1.5031879 -1.5031509 -1.5021733 -1.5020273 -1.5003959 -1.5003041 -1.4986079 -1.4985436 -1.4969663 -1.4968470 -0.1350620 -0.1204058 -0.0262388 -0.0165272 0.2865081 0.2980719 0.3439035 0.3528988 0.4239313 0.4409956 0.4539189 0.4557110 0.4854744 0.4892960 0.4910652 0.4985695 0.5500215 0.5560242 0.6568617 0.6597284 0.6899383 0.7033670 0.7483706 0.7707682 0.8958470 0.8991430 0.9814153 1.0054843 1.0831886 1.1128660 1.1219524 1.1439698 1.1790195 1.2127276 1.3451878 1.3643212 1.4639754 1.4968909 1.5246213 1.5574735 1.6093383 1.6614582 1.7295844 1.7395894 1.7752491 1.8003954 1.8219022 1.8426370 1.9197628 1.9206179 1.9599703 1.9804783 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 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 15 701 4 allocate phsc 0.0 MB dimensions 701 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.35556 2455 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142019 -6.5141969 -6.5141749 -6.5141740 -6.5119823 -6.5119800 -6.5116614 -6.5116578 -6.5045535 -6.5045423 -6.5045182 -6.5045042 -5.7618716 -5.7618715 -3.3046875 -3.3046872 -3.2771502 -3.2771493 -3.2564404 -3.2564393 -1.5116792 -1.5115372 -1.5107836 -1.5107153 -1.5074458 -1.5073754 -1.5044444 -1.5044025 -1.5040086 -1.5039576 -1.5027943 -1.5027809 -1.5021012 -1.5019921 -1.5001451 -1.5000490 -1.4985646 -1.4985094 -1.4969791 -1.4968483 -0.1219750 -0.1081455 -0.0137335 -0.0050754 0.2693155 0.2805575 0.3329225 0.3419715 0.4211740 0.4381718 0.4526365 0.4536789 0.4856571 0.4864815 0.4908802 0.4965680 0.5538585 0.5603567 0.6563727 0.6589391 0.6947586 0.7103030 0.7534211 0.7790625 0.8889885 0.8890887 0.9733918 0.9985994 1.0610632 1.0904091 1.1091942 1.1366198 1.1714679 1.2112604 1.3306074 1.3466194 1.4579420 1.4875706 1.5198279 1.5482066 1.6198575 1.6735522 1.7232907 1.7342874 1.7740831 1.8038485 1.8539391 1.8667810 1.9354564 1.9398713 1.9773983 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 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 15 701 4 allocate phsc 0.0 MB dimensions 701 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.37778 2456 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142047 -6.5142011 -6.5141797 -6.5141779 -6.5119848 -6.5119826 -6.5116623 -6.5116576 -6.5045536 -6.5045441 -6.5045184 -6.5045028 -5.7618681 -5.7618679 -3.3047507 -3.3047496 -3.2771452 -3.2771436 -3.2564355 -3.2564348 -1.5116072 -1.5114966 -1.5107542 -1.5106796 -1.5075703 -1.5075430 -1.5045607 -1.5045377 -1.5041543 -1.5040917 -1.5024201 -1.5023902 -1.5019827 -1.5019484 -1.4998871 -1.4997713 -1.4985464 -1.4985212 -1.4969841 -1.4968708 -0.1088150 -0.0960302 -0.0013543 0.0059799 0.2518546 0.2627515 0.3194764 0.3284493 0.4213935 0.4363075 0.4523460 0.4525040 0.4824825 0.4855238 0.4924228 0.4974248 0.5575112 0.5642306 0.6566741 0.6590409 0.7005655 0.7177907 0.7590612 0.7873150 0.8768806 0.8798958 0.9666769 0.9934983 1.0412214 1.0683248 1.1003525 1.1278547 1.1710609 1.2084570 1.3181950 1.3310861 1.4412369 1.4833131 1.5114178 1.5534990 1.6320621 1.6836109 1.7090351 1.7318072 1.7723128 1.8049798 1.8753559 1.8780271 1.9536801 1.9658658 1.9932994 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 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 15 701 4 allocate phsc 0.0 MB dimensions 701 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 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.40000 2457 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142136 -6.5142117 -6.5141854 -6.5141841 -6.5119839 -6.5119804 -6.5116634 -6.5116569 -6.5045517 -6.5045445 -6.5045166 -6.5044987 -5.7618650 -5.7618648 -3.3048054 -3.3048045 -3.2771402 -3.2771384 -3.2564309 -3.2564297 -1.5116264 -1.5115433 -1.5106743 -1.5106089 -1.5077158 -1.5076681 -1.5046965 -1.5046193 -1.5042677 -1.5042014 -1.5022313 -1.5021848 -1.5017563 -1.5017559 -1.4996683 -1.4995790 -1.4985226 -1.4985069 -1.4969446 -1.4968590 -0.0959324 -0.0844829 0.0104744 0.0161728 0.2355829 0.2459123 0.3049004 0.3135247 0.4229180 0.4344730 0.4522708 0.4540509 0.4800417 0.4837618 0.4949157 0.4990024 0.5608689 0.5675225 0.6574085 0.6596592 0.7071248 0.7253054 0.7650279 0.7942887 0.8650054 0.8703215 0.9597208 0.9881417 1.0241333 1.0481313 1.0966697 1.1214241 1.1725881 1.2022748 1.3080114 1.3213328 1.4217788 1.4687348 1.5156573 1.5644602 1.6449141 1.6821049 1.7032517 1.7247119 1.7725320 1.8042677 1.8855461 1.8901805 1.9567787 1.9712772 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 91 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)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.45455 0.42222 2458 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142188 -6.5141924 -6.5141880 -6.5119838 -6.5119804 -6.5116624 -6.5116579 -6.5045523 -6.5045435 -6.5045165 -6.5044988 -5.7618625 -5.7618623 -3.3048506 -3.3048503 -3.2771360 -3.2771344 -3.2564272 -3.2564264 -1.5116690 -1.5115731 -1.5105913 -1.5105223 -1.5078028 -1.5077624 -1.5047847 -1.5047355 -1.5043872 -1.5043250 -1.5021729 -1.5021100 -1.5015149 -1.5015020 -1.4995019 -1.4994123 -1.4985054 -1.4984957 -1.4969541 -1.4968600 -0.0838085 -0.0740756 0.0211743 0.0249739 0.2216125 0.2311207 0.2907326 0.2986320 0.4244938 0.4325912 0.4535280 0.4566190 0.4782100 0.4822517 0.4973156 0.5004312 0.5638057 0.5701408 0.6583111 0.6604992 0.7141679 0.7323697 0.7709493 0.7978486 0.8563734 0.8618451 0.9520499 0.9812332 1.0103639 1.0305887 1.0982097 1.1194048 1.1726001 1.1923859 1.3000552 1.3189573 1.4036624 1.4490820 1.5274698 1.5768249 1.6562552 1.6695921 1.7032428 1.7182474 1.7744392 1.8023316 1.8927080 1.9015729 1.9578200 1.9619382 1.9991234 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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 15 703 4 allocate phsc 0.0 MB dimensions 703 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 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.44444 2459 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142263 -6.5142243 -6.5141949 -6.5141941 -6.5119848 -6.5119807 -6.5116626 -6.5116580 -6.5045543 -6.5045423 -6.5045176 -6.5044976 -5.7618605 -5.7618604 -3.3048852 -3.3048851 -3.2771323 -3.2771317 -3.2564241 -3.2564236 -1.5117270 -1.5116640 -1.5105152 -1.5104661 -1.5078665 -1.5078475 -1.5048595 -1.5048381 -1.5044582 -1.5044070 -1.5021621 -1.5020710 -1.5012951 -1.5012849 -1.4993918 -1.4992821 -1.4985008 -1.4984847 -1.4968862 -1.4968669 -0.0730933 -0.0655479 0.0299353 0.0319857 0.2107729 0.2193352 0.2784949 0.2851552 0.4256559 0.4308711 0.4556382 0.4592608 0.4769137 0.4811769 0.4992812 0.5014644 0.5662011 0.5720430 0.6591657 0.6613261 0.7212067 0.7385747 0.7763147 0.7961313 0.8522032 0.8564750 0.9444415 0.9729148 1.0004520 1.0162772 1.1041412 1.1216141 1.1692652 1.1802969 1.2964074 1.3206897 1.3893945 1.4293456 1.5418704 1.5879731 1.6503429 1.6742873 1.6920714 1.7189231 1.7771301 1.8005459 1.8977818 1.9106556 1.9530927 1.9647429 1.9895211 1.9987207 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)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.45455 0.46667 2460 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142309 -6.5142293 -6.5141993 -6.5141953 -6.5119848 -6.5119830 -6.5116632 -6.5116584 -6.5045549 -6.5045459 -6.5045142 -6.5044976 -5.7618591 -5.7618591 -3.3049090 -3.3049083 -3.2771304 -3.2771298 -3.2564221 -3.2564215 -1.5117807 -1.5117203 -1.5104669 -1.5104041 -1.5079483 -1.5078942 -1.5049551 -1.5048953 -1.5044929 -1.5044554 -1.5022034 -1.5020708 -1.5011372 -1.5011264 -1.4992908 -1.4992064 -1.4985155 -1.4984553 -1.4968833 -1.4968496 -0.0646018 -0.0597495 0.0355072 0.0374061 0.2035159 0.2112850 0.2696530 0.2744971 0.4264922 0.4294397 0.4577711 0.4612571 0.4761137 0.4805047 0.5007113 0.5020285 0.5679194 0.5732459 0.6598138 0.6619687 0.7272842 0.7436186 0.7804312 0.7907351 0.8487744 0.8569978 0.9382520 0.9649981 0.9945196 1.0057479 1.1130687 1.1262091 1.1621966 1.1689031 1.2973265 1.3220465 1.3822779 1.4110946 1.5573563 1.5928985 1.6432490 1.6751311 1.6886907 1.7172299 1.7800836 1.7996419 1.8978906 1.9188672 1.9542587 1.9710932 1.9818909 1.9856743 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)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.45455 0.48889 2461 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142361 -6.5142340 -6.5142007 -6.5141991 -6.5119847 -6.5119835 -6.5116639 -6.5116600 -6.5045556 -6.5045468 -6.5045144 -6.5044986 -5.7618585 -5.7618584 -3.3049214 -3.3049205 -3.2771294 -3.2771288 -3.2564214 -3.2564207 -1.5118189 -1.5117488 -1.5104420 -1.5103896 -1.5079767 -1.5079709 -1.5049955 -1.5049638 -1.5045463 -1.5045158 -1.5022028 -1.5020886 -1.5010611 -1.5010474 -1.4992612 -1.4991592 -1.4985105 -1.4984710 -1.4968797 -1.4968535 -0.0592350 -0.0574316 0.0378910 0.0406150 0.1999231 0.2072797 0.2653194 0.2682067 0.4271942 0.4283665 0.4591200 0.4622520 0.4757535 0.4801834 0.5015712 0.5021452 0.5688260 0.5738138 0.6601616 0.6623141 0.7309268 0.7468560 0.7824662 0.7862644 0.8466648 0.8590396 0.9347700 0.9600731 0.9921109 0.9997989 1.1228384 1.1285907 1.1551846 1.1611740 1.3002187 1.3208973 1.3848190 1.3956602 1.5728634 1.5864334 1.6479653 1.6604753 1.7002936 1.7106631 1.7824202 1.7992025 1.8958329 1.9250617 1.9592025 1.9723883 1.9767525 1.9817729 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.50000 0.00000 2462 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140643 -6.5140643 -6.5120012 -6.5120012 -6.5116700 -6.5116700 -6.5045713 -6.5045713 -6.5045292 -6.5045292 -5.7619271 -5.7619271 -3.3037062 -3.3037062 -3.2772435 -3.2772435 -3.2565220 -3.2565220 -1.5161536 -1.5161536 -1.5102959 -1.5102959 -1.5084911 -1.5084911 -1.5052877 -1.5052877 -1.5033501 -1.5033501 -1.5027784 -1.5027784 -1.5015931 -1.5015931 -1.5014852 -1.5014852 -1.4989979 -1.4989979 -1.4969783 -1.4969783 -0.2333180 -0.2333180 -0.1247307 -0.1247307 0.2890732 0.2890732 0.4097204 0.4097204 0.4398990 0.4398990 0.4933250 0.4933250 0.5149292 0.5149292 0.5223134 0.5223134 0.5465697 0.5465697 0.6988543 0.6988543 0.8589713 0.8589713 0.8709186 0.8709186 0.9764330 0.9764330 1.0448767 1.0448767 1.1623083 1.1623083 1.2853243 1.2853243 1.3646457 1.3646457 1.4797648 1.4797648 1.4906410 1.4906410 1.5772244 1.5772244 1.6145309 1.6145309 1.6362294 1.6362294 1.6787736 1.6787736 1.7165399 1.7165399 1.7431369 1.7431369 1.7815309 1.7815309 1.9303584 1.9303584 1.9583920 1.9583920 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1251.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.02222 2463 MATRIX SIZE 722 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140925 -6.5140925 -6.5140653 -6.5140653 -6.5120012 -6.5120012 -6.5116723 -6.5116723 -6.5045719 -6.5045719 -6.5045295 -6.5045295 -5.7619268 -5.7619268 -3.3037121 -3.3037121 -3.2772432 -3.2772432 -3.2565216 -3.2565216 -1.5161408 -1.5161408 -1.5102543 -1.5102543 -1.5085049 -1.5085049 -1.5053244 -1.5053244 -1.5033488 -1.5033488 -1.5027866 -1.5027866 -1.5016105 -1.5016105 -1.5015089 -1.5015089 -1.4989941 -1.4989941 -1.4969934 -1.4969934 -0.2328180 -0.2328180 -0.1242376 -0.1242376 0.2894738 0.2894738 0.4099536 0.4099536 0.4395124 0.4395124 0.4937389 0.4937389 0.5139200 0.5139200 0.5232682 0.5232682 0.5465917 0.5465917 0.6989771 0.6989771 0.8568697 0.8568697 0.8675513 0.8675513 0.9696581 0.9696581 1.0459131 1.0459131 1.1701633 1.1701633 1.2879907 1.2879907 1.3669487 1.3669487 1.4723492 1.4723492 1.4874392 1.4874392 1.5719475 1.5719475 1.6066641 1.6066641 1.6423855 1.6423855 1.6837854 1.6837854 1.7174902 1.7174902 1.7469587 1.7469587 1.7897163 1.7897163 1.9207905 1.9207905 1.9628639 1.9628639 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.04444 2464 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140647 -6.5140647 -6.5120001 -6.5120001 -6.5116713 -6.5116713 -6.5045709 -6.5045709 -6.5045277 -6.5045277 -5.7619257 -5.7619257 -3.3037289 -3.3037289 -3.2772415 -3.2772415 -3.2565197 -3.2565197 -1.5160165 -1.5160165 -1.5101323 -1.5101323 -1.5085305 -1.5085305 -1.5053526 -1.5053526 -1.5033133 -1.5033133 -1.5027651 -1.5027651 -1.5016144 -1.5016144 -1.5015253 -1.5015253 -1.4989766 -1.4989766 -1.4969840 -1.4969840 -0.2313187 -0.2313187 -0.1227596 -0.1227596 0.2906692 0.2906692 0.4106146 0.4106146 0.4384246 0.4384246 0.4949357 0.4949357 0.5117741 0.5117741 0.5252199 0.5252199 0.5466501 0.5466501 0.6993475 0.6993475 0.8449171 0.8449171 0.8644846 0.8644846 0.9518716 0.9518716 1.0484890 1.0484890 1.1911075 1.1911075 1.2940545 1.2940545 1.3741459 1.3741459 1.4528933 1.4528933 1.4812288 1.4812288 1.5543325 1.5543325 1.5907782 1.5907782 1.6584770 1.6584770 1.6931717 1.6931717 1.7209510 1.7209510 1.7558142 1.7558142 1.8116071 1.8116071 1.9078380 1.9078380 1.9601730 1.9601730 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)) : 0.130 3764.735 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.06667 2465 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140911 -6.5140649 -6.5140649 -6.5119989 -6.5119989 -6.5116718 -6.5116718 -6.5045693 -6.5045693 -6.5045273 -6.5045273 -5.7619241 -5.7619241 -3.3037569 -3.3037569 -3.2772389 -3.2772389 -3.2565169 -3.2565169 -1.5158484 -1.5158484 -1.5098847 -1.5098847 -1.5085674 -1.5085674 -1.5053856 -1.5053856 -1.5032526 -1.5032526 -1.5027327 -1.5027327 -1.5016648 -1.5016648 -1.5015382 -1.5015382 -1.4989567 -1.4989567 -1.4969992 -1.4969992 -0.2288232 -0.2288232 -0.1203000 -0.1203000 0.2926397 0.2926397 0.4115589 0.4115589 0.4368451 0.4368451 0.4967473 0.4967473 0.5093696 0.5093696 0.5271769 0.5271769 0.5467238 0.5467238 0.6999426 0.6999426 0.8236574 0.8236574 0.8639919 0.8639919 0.9278876 0.9278876 1.0516670 1.0516670 1.2200517 1.2200517 1.2988519 1.2988519 1.3850278 1.3850278 1.4324258 1.4324258 1.4709826 1.4709826 1.5301563 1.5301563 1.5746372 1.5746372 1.6724919 1.6724919 1.7035855 1.7035855 1.7275576 1.7275576 1.7668314 1.7668314 1.8411605 1.8411605 1.9026701 1.9026701 1.9469643 1.9469643 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)) : 0.020 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) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.08889 2466 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140972 -6.5140972 -6.5140688 -6.5140688 -6.5119986 -6.5119986 -6.5116735 -6.5116735 -6.5045689 -6.5045689 -6.5045310 -6.5045310 -5.7619219 -5.7619219 -3.3037971 -3.3037971 -3.2772352 -3.2772352 -3.2565145 -3.2565145 -1.5156304 -1.5156304 -1.5095885 -1.5095885 -1.5086490 -1.5086490 -1.5054644 -1.5054644 -1.5032186 -1.5032186 -1.5027043 -1.5027043 -1.5018211 -1.5018211 -1.5016596 -1.5016596 -1.4989713 -1.4989713 -1.4969941 -1.4969941 -0.2253372 -0.2253372 -0.1168650 -0.1168650 0.2953462 0.2953462 0.4124802 0.4124802 0.4351540 0.4351540 0.4987737 0.4987737 0.5072026 0.5072026 0.5285533 0.5285533 0.5467569 0.5467569 0.7007239 0.7007239 0.7983591 0.7983591 0.8624396 0.8624396 0.9026439 0.9026439 1.0548412 1.0548412 1.2516830 1.2516830 1.2981720 1.2981720 1.3894778 1.3894778 1.4235356 1.4235356 1.4581300 1.4581300 1.5068503 1.5068503 1.5630859 1.5630859 1.6746408 1.6746408 1.7085668 1.7085668 1.7403245 1.7403245 1.7819747 1.7819747 1.8710407 1.8710407 1.9034963 1.9034963 1.9393997 1.9393997 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) : 0.1 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 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= 0.33333 0.50000 0.11111 2467 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141041 -6.5141041 -6.5140810 -6.5140810 -6.5119969 -6.5119969 -6.5116710 -6.5116710 -6.5045671 -6.5045671 -6.5045291 -6.5045291 -5.7619190 -5.7619190 -3.3038472 -3.3038472 -3.2772296 -3.2772296 -3.2565100 -3.2565100 -1.5153740 -1.5153740 -1.5092844 -1.5092844 -1.5087869 -1.5087869 -1.5055713 -1.5055713 -1.5031528 -1.5031528 -1.5026365 -1.5026365 -1.5019541 -1.5019541 -1.5017864 -1.5017864 -1.4989233 -1.4989233 -1.4969917 -1.4969917 -0.2208679 -0.2208679 -0.1124625 -0.1124625 0.2987348 0.2987348 0.4128091 0.4128091 0.4339573 0.4339573 0.4998185 0.4998185 0.5064321 0.5064321 0.5288367 0.5288367 0.5466995 0.5466995 0.7016339 0.7016339 0.7719880 0.7719880 0.8525895 0.8525895 0.8851342 0.8851342 1.0577463 1.0577463 1.2729076 1.2729076 1.2971420 1.2971420 1.3850710 1.3850710 1.4148380 1.4148380 1.4516512 1.4516512 1.4978006 1.4978006 1.5574576 1.5574576 1.6658772 1.6658772 1.7089704 1.7089704 1.7492763 1.7492763 1.8061659 1.8061659 1.8757668 1.8757668 1.9206907 1.9206907 1.9547005 1.9547005 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)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 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= 0.33333 0.50000 0.13333 2468 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141080 -6.5141080 -6.5140834 -6.5140834 -6.5119901 -6.5119901 -6.5116689 -6.5116689 -6.5045626 -6.5045626 -6.5045250 -6.5045250 -5.7619156 -5.7619156 -3.3039054 -3.3039054 -3.2772236 -3.2772236 -3.2565042 -3.2565042 -1.5150212 -1.5150212 -1.5088854 -1.5088854 -1.5088177 -1.5088177 -1.5056584 -1.5056584 -1.5030744 -1.5030744 -1.5025415 -1.5025415 -1.5020198 -1.5020198 -1.5018540 -1.5018540 -1.4988679 -1.4988679 -1.4969225 -1.4969225 -0.2154269 -0.2154269 -0.1071051 -0.1071051 0.3027236 0.3027236 0.4117827 0.4117827 0.4339955 0.4339955 0.4984982 0.4984982 0.5082793 0.5082793 0.5274557 0.5274557 0.5464238 0.5464238 0.7025406 0.7025406 0.7466394 0.7466394 0.8297820 0.8297820 0.8814607 0.8814607 1.0601734 1.0601734 1.2607388 1.2607388 1.3112190 1.3112190 1.3802630 1.3802630 1.4004187 1.4004187 1.4422105 1.4422105 1.5185935 1.5185935 1.5563914 1.5563914 1.6489732 1.6489732 1.7100836 1.7100836 1.7532883 1.7532883 1.8211229 1.8211229 1.8753722 1.8753722 1.9553076 1.9553076 1.9823631 1.9823631 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 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 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.15556 2469 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141137 -6.5141137 -6.5140908 -6.5140908 -6.5119890 -6.5119890 -6.5116695 -6.5116695 -6.5045606 -6.5045606 -6.5045271 -6.5045271 -5.7619118 -5.7619118 -3.3039722 -3.3039722 -3.2772173 -3.2772173 -3.2564991 -3.2564991 -1.5146489 -1.5146489 -1.5090721 -1.5090721 -1.5082725 -1.5082725 -1.5058120 -1.5058120 -1.5030446 -1.5030446 -1.5024994 -1.5024994 -1.5021577 -1.5021577 -1.5018929 -1.5018929 -1.4988549 -1.4988549 -1.4969223 -1.4969223 -0.2090291 -0.2090291 -0.1008105 -0.1008105 0.3071845 0.3071845 0.4089389 0.4089389 0.4356100 0.4356100 0.4959220 0.4959220 0.5112794 0.5112794 0.5239858 0.5239858 0.5456590 0.5456590 0.7031089 0.7031089 0.7240305 0.7240305 0.8037652 0.8037652 0.8831597 0.8831597 1.0618063 1.0618063 1.2379631 1.2379631 1.3124908 1.3124908 1.3594587 1.3594587 1.3998552 1.3998552 1.4475882 1.4475882 1.5506805 1.5506805 1.5598954 1.5598954 1.6288920 1.6288920 1.7121676 1.7121676 1.7554677 1.7554677 1.8074249 1.8074249 1.9051543 1.9051543 1.9898195 1.9898195 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)) : 0.030 3976.789 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 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.17778 2470 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141278 -6.5141278 -6.5141034 -6.5141034 -6.5119882 -6.5119882 -6.5116682 -6.5116682 -6.5045583 -6.5045583 -6.5045259 -6.5045259 -5.7619077 -5.7619077 -3.3040461 -3.3040461 -3.2772102 -3.2772102 -3.2564926 -3.2564926 -1.5142971 -1.5142971 -1.5093082 -1.5093082 -1.5078172 -1.5078172 -1.5059795 -1.5059795 -1.5030770 -1.5030770 -1.5025104 -1.5025104 -1.5022725 -1.5022725 -1.5019211 -1.5019211 -1.4987853 -1.4987853 -1.4969266 -1.4969266 -0.2016936 -0.2016936 -0.0936003 -0.0936003 0.3119331 0.3119331 0.4043665 0.4043665 0.4385072 0.4385072 0.4927768 0.4927768 0.5129304 0.5129304 0.5196124 0.5196124 0.5440780 0.5440780 0.7016744 0.7016744 0.7066120 0.7066120 0.7797229 0.7797229 0.8865097 0.8865097 1.0620641 1.0620641 1.2137781 1.2137781 1.2968470 1.2968470 1.3340447 1.3340447 1.3966594 1.3966594 1.4779420 1.4779420 1.5569708 1.5569708 1.5855467 1.5855467 1.6168245 1.6168245 1.7139215 1.7139215 1.7556080 1.7556080 1.7895456 1.7895456 1.9444558 1.9444558 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= 0.33333 0.50000 0.20000 2471 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141372 -6.5141372 -6.5141157 -6.5141157 -6.5119903 -6.5119903 -6.5116682 -6.5116682 -6.5045569 -6.5045569 -6.5045264 -6.5045264 -5.7619033 -5.7619033 -3.3041250 -3.3041250 -3.2772030 -3.2772030 -3.2564863 -3.2564863 -1.5139047 -1.5139047 -1.5095506 -1.5095506 -1.5073091 -1.5073091 -1.5061164 -1.5061164 -1.5031634 -1.5031634 -1.5026284 -1.5026284 -1.5023244 -1.5023244 -1.5018525 -1.5018525 -1.4987635 -1.4987635 -1.4969542 -1.4969542 -0.1934463 -0.1934463 -0.0855042 -0.0855042 0.3166720 0.3166720 0.3982739 0.3982739 0.4421755 0.4421755 0.4888247 0.4888247 0.5069428 0.5069428 0.5204797 0.5204797 0.5414971 0.5414971 0.6902132 0.6902132 0.7021541 0.7021541 0.7604610 0.7604610 0.8905844 0.8905844 1.0600124 1.0600124 1.1914287 1.1914287 1.2717966 1.2717966 1.3077012 1.3077012 1.3955773 1.3955773 1.5152026 1.5152026 1.5527066 1.5527066 1.5886023 1.5886023 1.6404040 1.6404040 1.7126707 1.7126707 1.7541467 1.7541467 1.7810652 1.7810652 1.9789671 1.9789671 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)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.22222 2472 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141486 -6.5141486 -6.5141256 -6.5141256 -6.5119878 -6.5119878 -6.5116656 -6.5116656 -6.5045538 -6.5045538 -6.5045255 -6.5045255 -5.7618987 -5.7618987 -3.3042076 -3.3042076 -3.2771949 -3.2771949 -3.2564795 -3.2564795 -1.5135172 -1.5135172 -1.5097426 -1.5097426 -1.5068522 -1.5068522 -1.5061465 -1.5061465 -1.5032702 -1.5032702 -1.5028105 -1.5028105 -1.5023023 -1.5023023 -1.5016858 -1.5016858 -1.4987046 -1.4987046 -1.4969497 -1.4969497 -0.1843213 -0.1843213 -0.0765612 -0.0765612 0.3209080 0.3209080 0.3907741 0.3907741 0.4461318 0.4461318 0.4827682 0.4827682 0.4983723 0.4983723 0.5225143 0.5225143 0.5385194 0.5385194 0.6804470 0.6804470 0.6977966 0.6977966 0.7483168 0.7483168 0.8949405 0.8949405 1.0544694 1.0544694 1.1731004 1.1731004 1.2433171 1.2433171 1.2810201 1.2810201 1.3963039 1.3963039 1.5271667 1.5271667 1.5620265 1.5620265 1.5936175 1.5936175 1.6658286 1.6658286 1.7106935 1.7106935 1.7607868 1.7607868 1.7822477 1.7822477 1.9755547 1.9755547 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)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.020 576.454 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.24444 2473 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141538 -6.5141538 -6.5141378 -6.5141378 -6.5119872 -6.5119872 -6.5116648 -6.5116648 -6.5045513 -6.5045513 -6.5045239 -6.5045239 -5.7618939 -5.7618939 -3.3042920 -3.3042920 -3.2771871 -3.2771871 -3.2564725 -3.2564725 -1.5131113 -1.5131113 -1.5099557 -1.5099557 -1.5066979 -1.5066979 -1.5058919 -1.5058919 -1.5034258 -1.5034258 -1.5029635 -1.5029635 -1.5022519 -1.5022519 -1.5014538 -1.5014538 -1.4986807 -1.4986807 -1.4969319 -1.4969319 -0.1743627 -0.1743627 -0.0668240 -0.0668240 0.3237651 0.3237651 0.3820693 0.3820693 0.4498353 0.4498353 0.4730109 0.4730109 0.4923025 0.4923025 0.5210691 0.5210691 0.5376415 0.5376415 0.6735304 0.6735304 0.6923349 0.6923349 0.7434899 0.7434899 0.8991430 0.8991430 1.0447038 1.0447038 1.1599054 1.1599054 1.2142074 1.2142074 1.2550859 1.2550859 1.3963814 1.3963814 1.5113479 1.5113479 1.5811845 1.5811845 1.6089213 1.6089213 1.6761980 1.6761980 1.7189622 1.7189622 1.7753992 1.7753992 1.7958017 1.7958017 1.9580565 1.9580565 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)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.26667 2474 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141636 -6.5141636 -6.5141441 -6.5141441 -6.5119877 -6.5119877 -6.5116647 -6.5116647 -6.5045522 -6.5045522 -6.5045229 -6.5045229 -5.7618892 -5.7618892 -3.3043768 -3.3043768 -3.2771794 -3.2771794 -3.2564660 -3.2564660 -1.5127453 -1.5127453 -1.5101511 -1.5101511 -1.5067785 -1.5067785 -1.5053563 -1.5053563 -1.5035935 -1.5035935 -1.5031513 -1.5031513 -1.5022559 -1.5022559 -1.5012106 -1.5012106 -1.4986613 -1.4986613 -1.4969344 -1.4969344 -0.1636301 -0.1636301 -0.0563627 -0.0563627 0.3237006 0.3237006 0.3728643 0.3728643 0.4521272 0.4521272 0.4619111 0.4619111 0.4889307 0.4889307 0.5150919 0.5150919 0.5401085 0.5401085 0.6679498 0.6679498 0.6889417 0.6889417 0.7437013 0.7437013 0.9025918 0.9025918 1.0314238 1.0314238 1.1507962 1.1507962 1.1860339 1.1860339 1.2311916 1.2311916 1.3931635 1.3931635 1.4970361 1.4970361 1.5847338 1.5847338 1.6163684 1.6163684 1.7007260 1.7007260 1.7286081 1.7286081 1.7818438 1.7818438 1.8317570 1.8317570 1.9407813 1.9407813 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)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.28889 2475 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141714 -6.5141714 -6.5141530 -6.5141530 -6.5119841 -6.5119841 -6.5116644 -6.5116644 -6.5045517 -6.5045517 -6.5045199 -6.5045199 -5.7618844 -5.7618844 -3.3044599 -3.3044599 -3.2771715 -3.2771715 -3.2564590 -3.2564590 -1.5123771 -1.5123771 -1.5103267 -1.5103267 -1.5069504 -1.5069504 -1.5048213 -1.5048213 -1.5037353 -1.5037353 -1.5033058 -1.5033058 -1.5022220 -1.5022220 -1.5009436 -1.5009436 -1.4986379 -1.4986379 -1.4969093 -1.4969093 -0.1522015 -0.1522015 -0.0452724 -0.0452724 0.3186084 0.3186084 0.3644102 0.3644102 0.4473519 0.4473519 0.4572163 0.4572163 0.4873400 0.4873400 0.5073260 0.5073260 0.5440713 0.5440713 0.6632757 0.6632757 0.6890115 0.6890115 0.7468365 0.7468365 0.9044094 0.9044094 1.0167544 1.0167544 1.1410017 1.1410017 1.1615942 1.1615942 1.2111773 1.2111773 1.3845568 1.3845568 1.4889446 1.4889446 1.5733318 1.5733318 1.6212852 1.6212852 1.7337980 1.7337980 1.7421008 1.7421008 1.7855826 1.7855826 1.8760665 1.8760665 1.9277295 1.9277295 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) : 0.1 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 15 704 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)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3578.602 Mflops Seclr4(Backtransform (CPU)) : 0.020 569.958 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.31111 2476 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141783 -6.5141783 -6.5141587 -6.5141587 -6.5119850 -6.5119850 -6.5116644 -6.5116644 -6.5045528 -6.5045528 -6.5045179 -6.5045179 -5.7618798 -5.7618798 -3.3045402 -3.3045402 -3.2771640 -3.2771640 -3.2564524 -3.2564524 -1.5120529 -1.5120529 -1.5105206 -1.5105206 -1.5071015 -1.5071015 -1.5043657 -1.5043657 -1.5038164 -1.5038164 -1.5033740 -1.5033740 -1.5021876 -1.5021876 -1.5006604 -1.5006604 -1.4986267 -1.4986267 -1.4969558 -1.4969558 -0.1401837 -0.1401837 -0.0336821 -0.0336821 0.3075547 0.3075547 0.3568882 0.3568882 0.4389524 0.4389524 0.4566917 0.4566917 0.4873050 0.4873050 0.4999212 0.4999212 0.5484651 0.5484651 0.6599661 0.6599661 0.6918258 0.6918258 0.7517907 0.7517907 0.9034263 0.9034263 1.0031899 1.0031899 1.1222114 1.1222114 1.1459817 1.1459817 1.1975528 1.1975528 1.3707854 1.3707854 1.4869892 1.4869892 1.5540059 1.5540059 1.6305488 1.6305488 1.7387298 1.7387298 1.7752740 1.7752740 1.7963478 1.7963478 1.9119333 1.9119333 1.9319835 1.9319835 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)) : 0.130 3517.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.33333 2477 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141877 -6.5141877 -6.5141667 -6.5141667 -6.5119819 -6.5119819 -6.5116602 -6.5116602 -6.5045477 -6.5045477 -6.5045146 -6.5045146 -5.7618755 -5.7618755 -3.3046166 -3.3046166 -3.2771563 -3.2771563 -3.2564459 -3.2564459 -1.5117753 -1.5117753 -1.5106540 -1.5106540 -1.5072538 -1.5072538 -1.5043084 -1.5043084 -1.5038544 -1.5038544 -1.5031623 -1.5031623 -1.5021187 -1.5021187 -1.5003761 -1.5003761 -1.4985601 -1.4985601 -1.4968800 -1.4968800 -0.1277215 -0.1277215 -0.0217702 -0.0217702 0.2921148 0.2921148 0.3483679 0.3483679 0.4331694 0.4331694 0.4553308 0.4553308 0.4883223 0.4883223 0.4942063 0.4942063 0.5529073 0.5529073 0.6581234 0.6581234 0.6964211 0.6964211 0.7580017 0.7580017 0.8986243 0.8986243 0.9925438 0.9925438 1.0984645 1.0984645 1.1336666 1.1336666 1.1913994 1.1913994 1.3541763 1.3541763 1.4872488 1.4872488 1.5353102 1.5353102 1.6418679 1.6418679 1.7385355 1.7385355 1.7817877 1.7817877 1.8300484 1.8300484 1.9200906 1.9200906 1.9733316 1.9733316 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 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) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.35556 2478 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141967 -6.5141967 -6.5141742 -6.5141742 -6.5119810 -6.5119810 -6.5116598 -6.5116598 -6.5045474 -6.5045474 -6.5045122 -6.5045122 -5.7618715 -5.7618715 -3.3046872 -3.3046872 -3.2771497 -3.2771497 -3.2564401 -3.2564401 -1.5116053 -1.5116053 -1.5107388 -1.5107388 -1.5073963 -1.5073963 -1.5044055 -1.5044055 -1.5039738 -1.5039738 -1.5027818 -1.5027818 -1.5020587 -1.5020587 -1.5001119 -1.5001119 -1.4985408 -1.4985408 -1.4968751 -1.4968751 -0.1150137 -0.1150137 -0.0097805 -0.0097805 0.2746165 0.2746165 0.3372319 0.3372319 0.4304506 0.4304506 0.4536811 0.4536811 0.4875464 0.4875464 0.4926403 0.4926403 0.5571948 0.5571948 0.6574922 0.6574922 0.7021762 0.7021762 0.7650494 0.7650494 0.8900345 0.8900345 0.9850070 0.9850070 1.0750916 1.0750916 1.1217629 1.1217629 1.1901819 1.1901819 1.3374021 1.3374021 1.4813010 1.4813010 1.5259999 1.5259999 1.6540982 1.6540982 1.7325679 1.7325679 1.7840776 1.7840776 1.8577380 1.8577380 1.9395674 1.9395674 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)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3517.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.37778 2479 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142061 -6.5142061 -6.5141788 -6.5141788 -6.5119802 -6.5119802 -6.5116614 -6.5116614 -6.5045477 -6.5045477 -6.5045102 -6.5045102 -5.7618680 -5.7618680 -3.3047502 -3.3047502 -3.2771440 -3.2771440 -3.2564349 -3.2564349 -1.5115565 -1.5115565 -1.5107046 -1.5107046 -1.5075957 -1.5075957 -1.5045620 -1.5045620 -1.5041246 -1.5041246 -1.5023823 -1.5023823 -1.5019481 -1.5019481 -1.4998582 -1.4998582 -1.4985294 -1.4985294 -1.4968693 -1.4968693 -0.1023356 -0.1023356 0.0019537 0.0019537 0.2568702 0.2568702 0.3236468 0.3236468 0.4297519 0.4297519 0.4528043 0.4528043 0.4847045 0.4847045 0.4946578 0.4946578 0.5611793 0.5611793 0.6577129 0.6577129 0.7086849 0.7086849 0.7724456 0.7724456 0.8791142 0.8791142 0.9790702 0.9790702 1.0534836 1.0534836 1.1124769 1.1124769 1.1902754 1.1902754 1.3227815 1.3227815 1.4651089 1.4651089 1.5297862 1.5297862 1.6666162 1.6666162 1.7213099 1.7213099 1.7872760 1.7872760 1.8741908 1.8741908 1.9660772 1.9660772 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= 0.33333 0.50000 0.40000 2480 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142142 -6.5142142 -6.5141867 -6.5141867 -6.5119845 -6.5119845 -6.5116616 -6.5116616 -6.5045481 -6.5045481 -6.5045116 -6.5045116 -5.7618650 -5.7618650 -3.3048055 -3.3048055 -3.2771390 -3.2771390 -3.2564308 -3.2564308 -1.5116109 -1.5116109 -1.5106626 -1.5106626 -1.5077132 -1.5077132 -1.5046900 -1.5046900 -1.5042771 -1.5042771 -1.5021924 -1.5021924 -1.5017768 -1.5017768 -1.4996637 -1.4996637 -1.4985208 -1.4985208 -1.4969152 -1.4969152 -0.0900728 -0.0900728 0.0129868 0.0129868 0.2402206 0.2402206 0.3088401 0.3088401 0.4296923 0.4296923 0.4533324 0.4533324 0.4823514 0.4823514 0.4969914 0.4969914 0.5647305 0.5647305 0.6584172 0.6584172 0.7156441 0.7156441 0.7794415 0.7794415 0.8679868 0.8679868 0.9728202 0.9728202 1.0343444 1.0343444 1.1076271 1.1076271 1.1888230 1.1888230 1.3123445 1.3123445 1.4450349 1.4450349 1.5401292 1.5401292 1.6785069 1.6785069 1.7071925 1.7071925 1.7908246 1.7908246 1.8854308 1.8854308 1.9690911 1.9690911 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)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.42222 2481 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142186 -6.5142186 -6.5141888 -6.5141888 -6.5119819 -6.5119819 -6.5116605 -6.5116605 -6.5045475 -6.5045475 -6.5045086 -6.5045086 -5.7618624 -5.7618624 -3.3048501 -3.3048501 -3.2771352 -3.2771352 -3.2564265 -3.2564265 -1.5116111 -1.5116111 -1.5105559 -1.5105559 -1.5077937 -1.5077937 -1.5047383 -1.5047383 -1.5043497 -1.5043497 -1.5021148 -1.5021148 -1.5015168 -1.5015168 -1.4994865 -1.4994865 -1.4985008 -1.4985008 -1.4968815 -1.4968815 -0.0787526 -0.0787526 0.0227639 0.0227639 0.2257622 0.2257622 0.2942665 0.2942665 0.4294977 0.4294977 0.4551198 0.4551198 0.4806513 0.4806513 0.4990285 0.4990285 0.5677334 0.5677334 0.6593202 0.6593202 0.7227474 0.7227474 0.7849404 0.7849404 0.8587737 0.8587737 0.9653198 0.9653198 1.0183012 1.0183012 1.1077970 1.1077970 1.1840589 1.1840589 1.3074766 1.3074766 1.4249811 1.4249811 1.5530984 1.5530984 1.6832236 1.6832236 1.6981121 1.6981121 1.7938339 1.7938339 1.8948036 1.8948036 1.9625215 1.9625215 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)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.44444 2482 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142241 -6.5142241 -6.5141934 -6.5141934 -6.5119823 -6.5119823 -6.5116601 -6.5116601 -6.5045483 -6.5045483 -6.5045074 -6.5045074 -5.7618604 -5.7618604 -3.3048849 -3.3048849 -3.2771319 -3.2771319 -3.2564238 -3.2564238 -1.5116781 -1.5116781 -1.5104825 -1.5104825 -1.5078440 -1.5078440 -1.5048532 -1.5048532 -1.5044181 -1.5044181 -1.5021225 -1.5021225 -1.5012905 -1.5012905 -1.4993386 -1.4993386 -1.4984931 -1.4984931 -1.4968710 -1.4968710 -0.0690731 -0.0690731 0.0306711 0.0306711 0.2143943 0.2143943 0.2813610 0.2813610 0.4291110 0.4291110 0.4574144 0.4574144 0.4795047 0.4795047 0.5005922 0.5005922 0.5700849 0.5700849 0.6601911 0.6601911 0.7295363 0.7295363 0.7877232 0.7877232 0.8531299 0.8531299 0.9570489 0.9570489 1.0058798 1.0058798 1.1123432 1.1123432 1.1758030 1.1758030 1.3080031 1.3080031 1.4066007 1.4066007 1.5670822 1.5670822 1.6700534 1.6700534 1.7053204 1.7053204 1.7954417 1.7954417 1.9026486 1.9026486 1.9584685 1.9584685 1.9879912 1.9879912 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)) : 0.030 3876.818 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 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.46667 2483 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142339 -6.5142339 -6.5141991 -6.5141991 -6.5119836 -6.5119836 -6.5116593 -6.5116593 -6.5045491 -6.5045491 -6.5045041 -6.5045041 -5.7618591 -5.7618591 -3.3049094 -3.3049094 -3.2771298 -3.2771298 -3.2564220 -3.2564220 -1.5117558 -1.5117558 -1.5104068 -1.5104068 -1.5079425 -1.5079425 -1.5049549 -1.5049549 -1.5045109 -1.5045109 -1.5021563 -1.5021563 -1.5011218 -1.5011218 -1.4992107 -1.4992107 -1.4984900 -1.4984900 -1.4968542 -1.4968542 -0.0618772 -0.0618772 0.0361762 0.0361762 0.2067188 0.2067188 0.2715584 0.2715584 0.4287190 0.4287190 0.4593961 0.4593961 0.4788290 0.4788290 0.5016274 0.5016274 0.5717002 0.5717002 0.6608615 0.6608615 0.7352570 0.7352570 0.7876720 0.7876720 0.8512431 0.8512431 0.9496334 0.9496334 0.9974461 0.9974461 1.1197241 1.1197241 1.1656037 1.1656037 1.3119228 1.3119228 1.3915212 1.3915212 1.5806154 1.5806154 1.6549950 1.6549950 1.7133517 1.7133517 1.7957178 1.7957178 1.9084913 1.9084913 1.9581221 1.9581221 1.9779522 1.9779522 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)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.50000 0.48889 2484 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142332 -6.5142332 -6.5141982 -6.5141982 -6.5119829 -6.5119829 -6.5116590 -6.5116590 -6.5045487 -6.5045487 -6.5045022 -6.5045022 -5.7618584 -5.7618584 -3.3049206 -3.3049206 -3.2771286 -3.2771286 -3.2564206 -3.2564206 -1.5117692 -1.5117692 -1.5103628 -1.5103628 -1.5079608 -1.5079608 -1.5049571 -1.5049571 -1.5045039 -1.5045039 -1.5021256 -1.5021256 -1.5010401 -1.5010401 -1.4991585 -1.4991585 -1.4984736 -1.4984736 -1.4968510 -1.4968510 -0.0580022 -0.0580022 0.0389724 0.0389724 0.2029220 0.2029220 0.2662091 0.2662091 0.4284881 0.4284881 0.4605187 0.4605187 0.4785393 0.4785393 0.5021375 0.5021375 0.5725259 0.5725259 0.6612265 0.6612265 0.7387124 0.7387124 0.7865864 0.7865864 0.8513040 0.8513040 0.9451479 0.9451479 0.9931872 0.9931872 1.1268536 1.1268536 1.1569481 1.1569481 1.3157445 1.3157445 1.3824160 1.3824160 1.5904940 1.5904940 1.6442048 1.6442048 1.7180922 1.7180922 1.7954104 1.7954104 1.9117468 1.9117468 1.9589471 1.9589471 1.9734180 1.9734180 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 95 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)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.020 608.779 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.00000 2485 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141011 -6.5140844 -6.5140698 -6.5140611 -6.5119928 -6.5119922 -6.5116795 -6.5116777 -6.5045903 -6.5045821 -6.5045373 -6.5044922 -5.7619283 -5.7619260 -3.3037086 -3.3037053 -3.2772447 -3.2772434 -3.2565241 -3.2565233 -1.5163431 -1.5160673 -1.5102794 -1.5101557 -1.5086757 -1.5081122 -1.5056063 -1.5051783 -1.5037639 -1.5036088 -1.5024697 -1.5020975 -1.5020648 -1.5020055 -1.5012561 -1.5010727 -1.4994326 -1.4991762 -1.4968105 -1.4965965 -0.2799088 -0.2076570 -0.0883731 -0.0826521 0.1825742 0.2026316 0.3457329 0.4611774 0.4834667 0.4985712 0.5016284 0.5045713 0.5053717 0.5101110 0.5281160 0.5310927 0.5561117 0.5694951 0.7564430 0.7774559 0.8186236 0.8602321 0.8991517 0.9181796 0.9830093 1.0086672 1.0089104 1.0595044 1.0882731 1.1490321 1.1531701 1.1974640 1.3083457 1.3718273 1.3971933 1.4248656 1.4284790 1.4683931 1.5248133 1.5463999 1.5710150 1.5992450 1.7119270 1.7217624 1.7438699 1.7493311 1.7746549 1.7960528 1.8243817 1.8742677 1.8967579 1.9169806 1.9618588 1.9830675 1.9972628 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)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2696.254 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.02222 2486 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141017 -6.5140848 -6.5140699 -6.5140617 -6.5119926 -6.5119874 -6.5116779 -6.5116759 -6.5045879 -6.5045808 -6.5045360 -6.5044895 -5.7619279 -5.7619256 -3.3037144 -3.3037108 -3.2772442 -3.2772412 -3.2565231 -3.2565226 -1.5162954 -1.5160310 -1.5102312 -1.5100705 -1.5086710 -1.5081257 -1.5056086 -1.5051892 -1.5037511 -1.5035711 -1.5024543 -1.5020755 -1.5020354 -1.5020092 -1.5012617 -1.5010838 -1.4994270 -1.4991723 -1.4967655 -1.4965926 -0.2793906 -0.2071736 -0.0879143 -0.0821786 0.1830974 0.2031282 0.3459765 0.4610384 0.4831309 0.4979193 0.5018250 0.5047580 0.5051500 0.5097070 0.5282174 0.5314028 0.5559752 0.5702755 0.7561500 0.7775843 0.8140393 0.8603418 0.8985407 0.9114135 0.9782932 1.0024819 1.0105658 1.0600876 1.0891985 1.1495671 1.1597898 1.2044378 1.3102961 1.3533326 1.4026298 1.4097974 1.4435884 1.4885443 1.5251162 1.5352361 1.5653959 1.6194190 1.7084374 1.7125572 1.7434686 1.7486220 1.7724595 1.7754517 1.8488342 1.8693980 1.9037001 1.9160549 1.9514859 1.9627051 1.9929999 1.9965871 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) : 0.1 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 97 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)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 1229.339 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.04444 2487 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141002 -6.5140871 -6.5140704 -6.5140650 -6.5119927 -6.5119875 -6.5116755 -6.5116734 -6.5045854 -6.5045801 -6.5045343 -6.5044885 -5.7619269 -5.7619246 -3.3037319 -3.3037284 -3.2772424 -3.2772394 -3.2565216 -3.2565209 -1.5161433 -1.5159599 -1.5101443 -1.5099472 -1.5087332 -1.5082008 -1.5055712 -1.5051927 -1.5037055 -1.5035386 -1.5024260 -1.5020995 -1.5020428 -1.5019604 -1.5013102 -1.5011229 -1.4993867 -1.4991517 -1.4967637 -1.4965868 -0.2778372 -0.2057246 -0.0865393 -0.0807599 0.1846653 0.2046152 0.3466964 0.4605824 0.4822129 0.4962555 0.5021897 0.5045527 0.5049937 0.5087613 0.5284940 0.5321730 0.5555014 0.5724801 0.7548044 0.7779295 0.8021225 0.8605061 0.8901859 0.9003605 0.9652878 0.9850558 1.0147392 1.0617766 1.0915405 1.1510856 1.1783176 1.2237179 1.3097667 1.3212616 1.3956987 1.4138734 1.4613843 1.5185278 1.5205347 1.5301693 1.5681030 1.6480920 1.6816956 1.7149434 1.7337240 1.7347662 1.7547524 1.7767176 1.8578713 1.8799349 1.9078972 1.9118298 1.9346995 1.9412488 1.9825687 1.9898753 1.9976951 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)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.06667 2488 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141003 -6.5140863 -6.5140725 -6.5140674 -6.5119890 -6.5119837 -6.5116760 -6.5116736 -6.5045827 -6.5045792 -6.5045352 -6.5044892 -5.7619252 -5.7619229 -3.3037597 -3.3037573 -3.2772396 -3.2772365 -3.2565189 -3.2565185 -1.5159696 -1.5157357 -1.5099203 -1.5097386 -1.5087753 -1.5082303 -1.5056352 -1.5052543 -1.5036522 -1.5034662 -1.5024078 -1.5020839 -1.5020719 -1.5019750 -1.5013427 -1.5012311 -1.4993765 -1.4991310 -1.4968010 -1.4965455 -0.2752507 -0.2033141 -0.0842521 -0.0784007 0.1872736 0.2070824 0.3478649 0.4596906 0.4809167 0.4940859 0.5019314 0.5039933 0.5045701 0.5079985 0.5289094 0.5331097 0.5546176 0.5757459 0.7503350 0.7783530 0.7879539 0.8604964 0.8663479 0.8970701 0.9469942 0.9602798 1.0192516 1.0644703 1.0947176 1.1534756 1.2056166 1.2506773 1.2889904 1.2959247 1.4023051 1.4169955 1.4648393 1.5230292 1.5293678 1.5628939 1.5800150 1.6508020 1.6643104 1.7103026 1.7157054 1.7217564 1.7568956 1.7772379 1.8374998 1.8897635 1.8936134 1.8956405 1.9242303 1.9539294 1.9705906 1.9774581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.08889 2489 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141056 -6.5140950 -6.5140803 -6.5140750 -6.5119899 -6.5119849 -6.5116758 -6.5116726 -6.5045823 -6.5045807 -6.5045325 -6.5044886 -5.7619230 -5.7619207 -3.3038000 -3.3037968 -3.2772359 -3.2772328 -3.2565157 -3.2565149 -1.5157688 -1.5154965 -1.5096304 -1.5095607 -1.5089174 -1.5083910 -1.5056929 -1.5053459 -1.5035953 -1.5033895 -1.5023872 -1.5021833 -1.5021631 -1.5019048 -1.5014334 -1.5013615 -1.4993601 -1.4991211 -1.4968278 -1.4965444 -0.2716350 -0.1999490 -0.0810599 -0.0751120 0.1909135 0.2105133 0.3494376 0.4582033 0.4794400 0.4918631 0.5003530 0.5030697 0.5035912 0.5078792 0.5293703 0.5339510 0.5532514 0.5795253 0.7387638 0.7785205 0.7786272 0.8391971 0.8601409 0.8907633 0.9283376 0.9312920 1.0235088 1.0681068 1.0984914 1.1566979 1.2356568 1.2499582 1.2756748 1.2906450 1.3949264 1.4238295 1.4821829 1.5229519 1.5439660 1.5980146 1.6037097 1.6196222 1.6522912 1.6953942 1.7029635 1.7311945 1.7676369 1.7759952 1.8120872 1.8643634 1.8692602 1.8800183 1.9329524 1.9386928 1.9821484 1.9850963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 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 15 713 4 allocate phsc 0.0 MB dimensions 713 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 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.11111 2490 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141083 -6.5141020 -6.5140896 -6.5140858 -6.5119943 -6.5119871 -6.5116758 -6.5116709 -6.5045830 -6.5045807 -6.5045293 -6.5044909 -5.7619202 -5.7619181 -3.3038505 -3.3038471 -3.2772306 -3.2772287 -3.2565118 -3.2565110 -1.5154841 -1.5152295 -1.5093305 -1.5093170 -1.5089555 -1.5085913 -1.5057851 -1.5054431 -1.5035111 -1.5033095 -1.5023892 -1.5023045 -1.5022454 -1.5018888 -1.5015614 -1.5015106 -1.4993477 -1.4990760 -1.4968135 -1.4966159 -0.2669959 -0.1956392 -0.0769729 -0.0709068 0.1955737 0.2148826 0.3513491 0.4559566 0.4779252 0.4899358 0.4977065 0.5008614 0.5022805 0.5079673 0.5297173 0.5345071 0.5514737 0.5831276 0.7209927 0.7759236 0.7775123 0.8125450 0.8591981 0.8760519 0.9003348 0.9161300 1.0275839 1.0726403 1.1028706 1.1606525 1.2198115 1.2344390 1.2886255 1.3251771 1.3636486 1.4479446 1.5055435 1.5214305 1.5563501 1.5914638 1.6234777 1.6257041 1.6407847 1.6806266 1.7021720 1.7368335 1.7663946 1.7855256 1.7940874 1.8384195 1.8441896 1.8590602 1.9110770 1.9391395 1.9947484 1.9972602 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)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.13333 2491 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5141079 -6.5140938 -6.5140878 -6.5119933 -6.5119862 -6.5116739 -6.5116707 -6.5045821 -6.5045798 -6.5045269 -6.5044903 -5.7619169 -5.7619148 -3.3039093 -3.3039050 -3.2772251 -3.2772232 -3.2565068 -3.2565060 -1.5151025 -1.5148849 -1.5093333 -1.5090164 -1.5086381 -1.5086182 -1.5058992 -1.5055053 -1.5034112 -1.5032039 -1.5024356 -1.5024146 -1.5022109 -1.5018416 -1.5016915 -1.5016337 -1.4993193 -1.4990405 -1.4968232 -1.4966216 -0.2613411 -0.1903990 -0.0720057 -0.0658049 0.2012395 0.2201558 0.3535137 0.4528842 0.4764599 0.4884305 0.4934432 0.4981967 0.4994372 0.5078960 0.5297400 0.5346226 0.5496902 0.5857207 0.7024073 0.7721202 0.7766191 0.7905310 0.8550642 0.8566320 0.8697032 0.9105640 1.0316536 1.0780120 1.1078798 1.1651931 1.1905372 1.2099494 1.3257554 1.3286273 1.3653993 1.4635548 1.5130218 1.5221079 1.5696295 1.5795447 1.6098658 1.6305536 1.6650811 1.6798820 1.7064650 1.7396929 1.7460769 1.7932829 1.7967061 1.8160766 1.8232223 1.8427055 1.8832084 1.9462818 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)) : 0.080 4511.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.15556 2492 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141168 -6.5141154 -6.5141038 -6.5140956 -6.5119936 -6.5119871 -6.5116735 -6.5116710 -6.5045817 -6.5045791 -6.5045255 -6.5044917 -5.7619131 -5.7619110 -3.3039760 -3.3039718 -3.2772189 -3.2772171 -3.2565013 -3.2565004 -1.5147513 -1.5145465 -1.5094740 -1.5090483 -1.5082913 -1.5081837 -1.5060443 -1.5056563 -1.5033329 -1.5031271 -1.5025850 -1.5025456 -1.5021333 -1.5019000 -1.5017868 -1.5017512 -1.4992868 -1.4990049 -1.4968340 -1.4967010 -0.2546815 -0.1842477 -0.0661793 -0.0598343 0.2078890 0.2262839 0.3558205 0.4490062 0.4749745 0.4855533 0.4871841 0.4950384 0.4957263 0.5074800 0.5292618 0.5340860 0.5485931 0.5863919 0.6863558 0.7577484 0.7769823 0.7789196 0.8356977 0.8358820 0.8567387 0.9071724 1.0358289 1.0840935 1.1135030 1.1638195 1.1700107 1.1853823 1.2928676 1.3727485 1.3956467 1.4635429 1.4911887 1.5296317 1.5752682 1.5923740 1.6105318 1.6225331 1.6736841 1.6769411 1.7231002 1.7284105 1.7419286 1.7895714 1.8006461 1.8069231 1.8100940 1.8412484 1.8575052 1.9565791 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.17778 2493 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141260 -6.5141186 -6.5141121 -6.5141025 -6.5119924 -6.5119868 -6.5116700 -6.5116700 -6.5045782 -6.5045776 -6.5045223 -6.5044911 -5.7619089 -5.7619069 -3.3040484 -3.3040444 -3.2772120 -3.2772102 -3.2564950 -3.2564932 -1.5143193 -1.5141853 -1.5096680 -1.5092078 -1.5077755 -1.5077127 -1.5061698 -1.5057779 -1.5032431 -1.5030934 -1.5026853 -1.5026161 -1.5020524 -1.5019977 -1.5018884 -1.5016824 -1.4992242 -1.4989605 -1.4968425 -1.4967088 -0.2470306 -0.1772106 -0.0595207 -0.0530319 0.2154986 0.2332012 0.3581358 0.4444089 0.4708621 0.4748692 0.4856513 0.4913018 0.4921026 0.5066670 0.5283024 0.5326772 0.5486153 0.5843904 0.6742411 0.7426280 0.7620349 0.7821187 0.8064188 0.8239466 0.8526018 0.9037928 1.0401430 1.0906509 1.1195908 1.1405156 1.1637188 1.1741399 1.2610375 1.4122882 1.4167976 1.4498926 1.4652271 1.5391240 1.5768492 1.6094516 1.6104405 1.6172242 1.6597261 1.6889775 1.7096426 1.7266516 1.7493791 1.7763168 1.7945302 1.8156854 1.8204286 1.8481155 1.8491335 1.9681458 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 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 15 707 4 allocate phsc 0.0 MB dimensions 707 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 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4417.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.20000 2494 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141342 -6.5141244 -6.5141173 -6.5141106 -6.5119888 -6.5119864 -6.5116698 -6.5116679 -6.5045769 -6.5045767 -6.5045195 -6.5044901 -5.7619041 -5.7619025 -3.3041256 -3.3041230 -3.2772037 -3.2772034 -3.2564881 -3.2564868 -1.5139391 -1.5138059 -1.5098422 -1.5093513 -1.5072084 -1.5071546 -1.5063085 -1.5058435 -1.5031833 -1.5031506 -1.5028106 -1.5026204 -1.5022197 -1.5020174 -1.5018378 -1.5015840 -1.4991783 -1.4989318 -1.4968452 -1.4967170 -0.2384069 -0.1693211 -0.0520678 -0.0454491 0.2240354 0.2408126 0.3602922 0.4391384 0.4532872 0.4723356 0.4824983 0.4871615 0.4887516 0.5056383 0.5269173 0.5302134 0.5496151 0.5796075 0.6662021 0.7322324 0.7422754 0.7774918 0.7870840 0.8200468 0.8473685 0.8995557 1.0445404 1.0970208 1.1212365 1.1253501 1.1472181 1.1747986 1.2342344 1.4093429 1.4193076 1.4390979 1.4685410 1.5569194 1.5844555 1.5982150 1.6022174 1.6131491 1.6604630 1.6925298 1.6958060 1.7180246 1.7592618 1.7741891 1.7897244 1.8108937 1.8317965 1.8676608 1.8818227 1.9792146 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 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 15 707 4 allocate phsc 0.0 MB dimensions 707 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 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.22222 2495 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141436 -6.5141319 -6.5141265 -6.5141229 -6.5119878 -6.5119859 -6.5116678 -6.5116675 -6.5045765 -6.5045726 -6.5045155 -6.5044891 -5.7618993 -5.7618980 -3.3042069 -3.3042060 -3.2771961 -3.2771958 -3.2564799 -3.2564799 -1.5135612 -1.5134307 -1.5100488 -1.5095819 -1.5066661 -1.5066326 -1.5063867 -1.5060094 -1.5032717 -1.5031953 -1.5029284 -1.5025518 -1.5023325 -1.5021478 -1.5016763 -1.5014487 -1.4991421 -1.4988615 -1.4968466 -1.4967341 -0.2288339 -0.1606240 -0.0438699 -0.0371548 0.2334588 0.2489846 0.3620783 0.4313573 0.4330911 0.4696421 0.4757806 0.4831514 0.4860343 0.5048509 0.5250406 0.5266804 0.5512238 0.5728359 0.6616411 0.7206115 0.7277615 0.7525311 0.7911054 0.8205815 0.8406914 0.8941243 1.0488727 1.1011851 1.1065726 1.1271855 1.1418659 1.1648005 1.2199315 1.3892564 1.3936479 1.4163609 1.5067046 1.5618590 1.5813352 1.5848668 1.6072740 1.6123386 1.6467901 1.6783025 1.7009512 1.7035708 1.7702233 1.7923226 1.7951085 1.8056322 1.8426818 1.9050354 1.9242672 1.9902067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.24444 2496 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141552 -6.5141392 -6.5141326 -6.5141243 -6.5119871 -6.5119854 -6.5116693 -6.5116670 -6.5045763 -6.5045753 -6.5045111 -6.5044872 -5.7618945 -5.7618933 -3.3042900 -3.3042898 -3.2771883 -3.2771880 -3.2564730 -3.2564729 -1.5131181 -1.5130583 -1.5102450 -1.5098210 -1.5067528 -1.5062329 -1.5058686 -1.5057682 -1.5034101 -1.5033219 -1.5029917 -1.5026696 -1.5024352 -1.5022375 -1.5014618 -1.5012805 -1.4990934 -1.4988299 -1.4968605 -1.4967542 -0.2183419 -0.1511777 -0.0349936 -0.0282429 0.2437153 0.2575149 0.3632021 0.4073124 0.4260076 0.4653572 0.4655855 0.4784236 0.4844552 0.5046663 0.5221824 0.5225498 0.5531114 0.5652574 0.6597713 0.7016300 0.7263805 0.7303326 0.7955187 0.8233146 0.8329835 0.8875937 1.0528724 1.0968570 1.0997962 1.1284701 1.1428003 1.1476420 1.2197350 1.3580714 1.3730318 1.3921718 1.5186913 1.5434733 1.5752632 1.5855894 1.6128575 1.6206647 1.6331262 1.6661517 1.6966735 1.6967075 1.7790792 1.8034688 1.8169741 1.8206112 1.8608902 1.9494005 1.9692143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 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 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.26667 2497 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141728 -6.5141500 -6.5141433 -6.5141402 -6.5119844 -6.5119833 -6.5116681 -6.5116650 -6.5045789 -6.5045728 -6.5045057 -6.5044850 -5.7618897 -5.7618886 -3.3043755 -3.3043748 -3.2771805 -3.2771801 -3.2564659 -3.2564658 -1.5127502 -1.5126862 -1.5104407 -1.5100763 -1.5069224 -1.5063806 -1.5052960 -1.5052076 -1.5035509 -1.5034937 -1.5031620 -1.5028544 -1.5023497 -1.5023102 -1.5012369 -1.5010486 -1.4990478 -1.4987654 -1.4968602 -1.4967337 -0.2069717 -0.1410628 -0.0255313 -0.0188426 0.2547265 0.2660877 0.3630089 0.3828325 0.4174399 0.4531309 0.4592099 0.4723267 0.4840917 0.5050194 0.5168113 0.5193883 0.5550361 0.5577993 0.6598234 0.6858943 0.7117832 0.7273383 0.7983124 0.8260584 0.8273195 0.8804757 1.0561761 1.0919088 1.0951826 1.1170669 1.1345987 1.1563824 1.2257700 1.3275019 1.3515165 1.3679781 1.4974437 1.5186581 1.5687934 1.5861222 1.6093322 1.6159888 1.6434656 1.6467795 1.6881568 1.7266086 1.7883666 1.8030270 1.8333870 1.8552857 1.8940013 1.9950610 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 91 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)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.28889 2498 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141775 -6.5141594 -6.5141486 -6.5141483 -6.5119827 -6.5119818 -6.5116675 -6.5116644 -6.5045784 -6.5045723 -6.5045011 -6.5044830 -5.7618849 -5.7618839 -3.3044591 -3.3044581 -3.2771726 -3.2771723 -3.2564588 -3.2564588 -1.5123974 -1.5122826 -1.5106218 -1.5102763 -1.5070536 -1.5065421 -1.5046492 -1.5046451 -1.5036621 -1.5036463 -1.5032840 -1.5030625 -1.5023135 -1.5022835 -1.5009778 -1.5008040 -1.4989921 -1.4987177 -1.4968656 -1.4967463 -0.1947740 -0.1303860 -0.0156042 -0.0091284 0.2663602 0.2741879 0.3545088 0.3656262 0.4071153 0.4398331 0.4515494 0.4647764 0.4846023 0.5055498 0.5107839 0.5156484 0.5510744 0.5568087 0.6611605 0.6741971 0.6972122 0.7286971 0.7956767 0.8241750 0.8322914 0.8735401 1.0582578 1.0873576 1.0914084 1.0961084 1.1423226 1.1662821 1.2339085 1.2984069 1.3312484 1.3448426 1.4687501 1.4925979 1.5460282 1.5729533 1.5981580 1.6180151 1.6284141 1.6472567 1.7087081 1.7699520 1.7981761 1.8024028 1.8416884 1.8987581 1.9287682 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 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 15 707 4 allocate phsc 0.0 MB dimensions 707 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1137.156 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.00000 0.31111 2499 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141891 -6.5141838 -6.5141593 -6.5141581 -6.5119852 -6.5119841 -6.5116688 -6.5116669 -6.5045803 -6.5045748 -6.5044980 -6.5044820 -5.7618805 -5.7618795 -3.3045408 -3.3045398 -3.2771655 -3.2771652 -3.2564525 -3.2564523 -1.5121123 -1.5119898 -1.5108886 -1.5105409 -1.5072449 -1.5068664 -1.5042511 -1.5041280 -1.5038708 -1.5036426 -1.5033892 -1.5033145 -1.5023019 -1.5022613 -1.5007621 -1.5005827 -1.4989400 -1.4987048 -1.4969341 -1.4967690 -0.1818197 -0.1192964 -0.0053794 0.0006590 0.2782953 0.2809626 0.3325293 0.3614606 0.3958126 0.4260853 0.4430434 0.4562765 0.4855967 0.5036403 0.5067226 0.5115248 0.5454752 0.5582388 0.6631371 0.6663277 0.6867223 0.7290203 0.7871165 0.8285114 0.8382331 0.8674422 1.0557274 1.0705287 1.0894003 1.0967605 1.1492166 1.1770717 1.2424292 1.2716243 1.3138466 1.3238627 1.4390393 1.4664946 1.5199589 1.5499816 1.5799077 1.6077100 1.6251674 1.6460756 1.7500689 1.8028590 1.8051786 1.8139596 1.8541950 1.9429826 1.9534455 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) : 0.1 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 15 704 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 91 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)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.00000 0.33333 2500 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141996 -6.5141917 -6.5141663 -6.5141627 -6.5119826 -6.5119788 -6.5116689 -6.5116662 -6.5045828 -6.5045726 -6.5044938 -6.5044790 -5.7618760 -5.7618751 -3.3046167 -3.3046159 -3.2771580 -3.2771579 -3.2564465 -3.2564455 -1.5118173 -1.5117182 -1.5110033 -1.5107108 -1.5073717 -1.5070640 -1.5042131 -1.5040812 -1.5038342 -1.5034124 -1.5032570 -1.5032481 -1.5022251 -1.5022035 -1.5004923 -1.5003415 -1.4989053 -1.4986842 -1.4969270 -1.4967428 -0.1682002 -0.1080001 0.0049160 0.0102022 0.2851208 0.2888834 0.3128403 0.3563588 0.3857928 0.4109541 0.4346576 0.4480039 0.4867645 0.4973993 0.5066279 0.5072789 0.5411893 0.5591403 0.6615803 0.6648146 0.6805267 0.7274711 0.7766055 0.8359484 0.8451508 0.8624345 1.0400288 1.0664281 1.0887356 1.1027205 1.1528446 1.1887712 1.2486100 1.2497186 1.3012758 1.3064147 1.4096435 1.4409266 1.4938570 1.5255996 1.5547457 1.5877132 1.6312698 1.6525212 1.7804511 1.8138872 1.8175789 1.8367501 1.8862510 1.9628649 1.9851445 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)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.00000 0.35556 2501 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142057 -6.5142036 -6.5141758 -6.5141652 -6.5119819 -6.5119767 -6.5116699 -6.5116656 -6.5045828 -6.5045740 -6.5044923 -6.5044791 -5.7618722 -5.7618711 -3.3046885 -3.3046853 -3.2771516 -3.2771512 -3.2564409 -3.2564403 -1.5115704 -1.5115012 -1.5110749 -1.5108489 -1.5074393 -1.5072556 -1.5043572 -1.5042111 -1.5039234 -1.5035832 -1.5028346 -1.5027445 -1.5022340 -1.5021576 -1.5002401 -1.5000832 -1.4988423 -1.4986881 -1.4969476 -1.4967584 -0.1540385 -0.0967921 0.0149770 0.0190949 0.2852608 0.2853827 0.3098649 0.3489200 0.3797151 0.3936897 0.4273804 0.4409685 0.4878008 0.4910390 0.5030997 0.5061056 0.5382491 0.5593211 0.6590948 0.6649373 0.6789410 0.7239273 0.7667117 0.8448330 0.8511570 0.8598078 1.0230563 1.0661634 1.0884273 1.1111351 1.1502534 1.2014371 1.2313741 1.2535972 1.2941310 1.2959808 1.3810946 1.4163267 1.4685782 1.5017363 1.5283041 1.5651831 1.6401997 1.6620696 1.7826022 1.8174565 1.8487654 1.8595756 1.9321628 1.9633164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 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 15 697 4 allocate phsc 0.0 MB dimensions 697 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 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.00000 0.37778 2502 MATRIX SIZE 697 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142106 -6.5142084 -6.5141816 -6.5141702 -6.5119794 -6.5119718 -6.5116693 -6.5116645 -6.5045824 -6.5045741 -6.5044873 -6.5044767 -5.7618685 -5.7618675 -3.3047514 -3.3047484 -3.2771453 -3.2771449 -3.2564357 -3.2564348 -1.5114564 -1.5113957 -1.5109912 -1.5109010 -1.5075494 -1.5073798 -1.5044387 -1.5043292 -1.5040185 -1.5037267 -1.5024328 -1.5023048 -1.5021827 -1.5020601 -1.4999901 -1.4998148 -1.4987915 -1.4986639 -1.4969276 -1.4967429 -0.1395061 -0.0860920 0.0244041 0.0268729 0.2713286 0.2811406 0.3196493 0.3404048 0.3737909 0.3797329 0.4218527 0.4353793 0.4845933 0.4882846 0.4992397 0.5048910 0.5366478 0.5586253 0.6581357 0.6638130 0.6806103 0.7188736 0.7589975 0.8482241 0.8545232 0.8662548 1.0100705 1.0652749 1.0871141 1.1216556 1.1400574 1.2146222 1.2213550 1.2535682 1.2883554 1.2983546 1.3538115 1.3931130 1.4446168 1.4793032 1.5020309 1.5424510 1.6504168 1.6731663 1.7771683 1.8158895 1.8604371 1.9065035 1.9600778 1.9827876 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 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 15 697 4 allocate phsc 0.0 MB dimensions 697 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 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6772.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.00000 0.40000 2503 MATRIX SIZE 697 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142170 -6.5142153 -6.5141883 -6.5141864 -6.5119764 -6.5119752 -6.5116686 -6.5116651 -6.5045832 -6.5045759 -6.5044844 -6.5044755 -5.7618654 -5.7618645 -3.3048063 -3.3048038 -3.2771401 -3.2771399 -3.2564311 -3.2564304 -1.5114812 -1.5113684 -1.5109158 -1.5108529 -1.5076613 -1.5075243 -1.5045104 -1.5044406 -1.5041500 -1.5039909 -1.5022622 -1.5022257 -1.5019529 -1.5018458 -1.4997238 -1.4996157 -1.4987621 -1.4986476 -1.4969224 -1.4967115 -0.1248384 -0.0764959 0.0327004 0.0331173 0.2600736 0.2744741 0.3198468 0.3412619 0.3539731 0.3830665 0.4181042 0.4309326 0.4779309 0.4873848 0.4963185 0.5031401 0.5362429 0.5570005 0.6581046 0.6627277 0.6832017 0.7130737 0.7546958 0.8402468 0.8646187 0.8762990 1.0021774 1.0634487 1.0832116 1.1247411 1.1341260 1.2153576 1.2300722 1.2524511 1.2885197 1.3046290 1.3287444 1.3718890 1.4224092 1.4591221 1.4765802 1.5202507 1.6614503 1.6852893 1.7692858 1.8094501 1.8733087 1.9515089 1.9615180 1.9976220 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 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.00000 0.42222 2504 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142234 -6.5142213 -6.5141930 -6.5141915 -6.5119761 -6.5119749 -6.5116676 -6.5116654 -6.5045823 -6.5045766 -6.5044823 -6.5044751 -5.7618628 -5.7618621 -3.3048515 -3.3048491 -3.2771360 -3.2771357 -3.2564274 -3.2564267 -1.5115562 -1.5114458 -1.5108132 -1.5107416 -1.5077420 -1.5076291 -1.5045840 -1.5045291 -1.5042597 -1.5041247 -1.5022264 -1.5021733 -1.5016378 -1.5015778 -1.4995322 -1.4994441 -1.4987211 -1.4986051 -1.4969187 -1.4967377 -0.1103645 -0.0688164 0.0376578 0.0393204 0.2536738 0.2678201 0.3083429 0.3337692 0.3531707 0.3889392 0.4158092 0.4272329 0.4713063 0.4842052 0.4950567 0.5012035 0.5368096 0.5545537 0.6585819 0.6620416 0.6854999 0.7072356 0.7546101 0.8295959 0.8747057 0.8863306 0.9995366 1.0613537 1.0752803 1.1083734 1.1483822 1.2146453 1.2447370 1.2521622 1.2881658 1.3106328 1.3112332 1.3536315 1.4026351 1.4421214 1.4526865 1.4990519 1.6730957 1.6981503 1.7598495 1.7994089 1.8870784 1.9655860 1.9800090 1.9990793 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 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 15 690 4 allocate phsc 0.0 MB dimensions 690 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.00000 0.44444 2505 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142265 -6.5142248 -6.5141951 -6.5141951 -6.5119719 -6.5119719 -6.5116649 -6.5116646 -6.5045766 -6.5045765 -6.5044792 -6.5044731 -5.7618607 -5.7618603 -3.3048854 -3.3048845 -3.2771325 -3.2771324 -3.2564240 -3.2564231 -1.5115789 -1.5115015 -1.5106716 -1.5106569 -1.5077739 -1.5077000 -1.5046223 -1.5044600 -1.5043277 -1.5042134 -1.5021702 -1.5021541 -1.5013707 -1.5013433 -1.4993341 -1.4993002 -1.4986621 -1.4985977 -1.4968262 -1.4967448 -0.0965472 -0.0640383 0.0407584 0.0437963 0.2526692 0.2632908 0.2954121 0.3143101 0.3664914 0.3947706 0.4145740 0.4237550 0.4656801 0.4792518 0.4949386 0.4994002 0.5381187 0.5515529 0.6592734 0.6616433 0.6872820 0.7018817 0.7588348 0.8170385 0.8842551 0.8947593 1.0017844 1.0601870 1.0629313 1.0938113 1.1642327 1.2170834 1.2522586 1.2575325 1.2754967 1.3129252 1.3129778 1.3399234 1.3865407 1.4260333 1.4350174 1.4792460 1.6852024 1.7113727 1.7496642 1.7870042 1.9015606 1.9713845 1.9726263 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 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 15 690 4 allocate phsc 0.0 MB dimensions 690 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.00000 0.46667 2506 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142298 -6.5142282 -6.5141979 -6.5141975 -6.5119721 -6.5119717 -6.5116651 -6.5116649 -6.5045772 -6.5045764 -6.5044778 -6.5044734 -5.7618593 -5.7618590 -3.3049089 -3.3049082 -3.2771304 -3.2771303 -3.2564221 -3.2564212 -1.5116152 -1.5115717 -1.5106027 -1.5105980 -1.5078142 -1.5077704 -1.5046498 -1.5045265 -1.5043729 -1.5042943 -1.5021564 -1.5021496 -1.5012022 -1.5011882 -1.4992327 -1.4992113 -1.4986320 -1.4986004 -1.4968194 -1.4967670 -0.0840276 -0.0630822 0.0430160 0.0459489 0.2567922 0.2621385 0.2835988 0.2964071 0.3792812 0.3983156 0.4141387 0.4199434 0.4627227 0.4734629 0.4952511 0.4978816 0.5400124 0.5483321 0.6599770 0.6613576 0.6889161 0.6973080 0.7667663 0.8035207 0.8925388 0.9001058 1.0084155 1.0478031 1.0611970 1.0817975 1.1813664 1.2201024 1.2509826 1.2512033 1.2787708 1.3097480 1.3208970 1.3317050 1.3767348 1.4063383 1.4306256 1.4613459 1.6974759 1.7226072 1.7411017 1.7732100 1.9161196 1.9586434 1.9821143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 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 15 692 4 allocate phsc 0.0 MB dimensions 692 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.472 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.00000 0.48889 2507 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142314 -6.5142314 -6.5141997 -6.5141995 -6.5119724 -6.5119722 -6.5116659 -6.5116658 -6.5045781 -6.5045778 -6.5044767 -6.5044758 -5.7618586 -5.7618585 -3.3049208 -3.3049207 -3.2771294 -3.2771294 -3.2564212 -3.2564211 -1.5116349 -1.5116171 -1.5105764 -1.5105713 -1.5078319 -1.5078166 -1.5046611 -1.5046367 -1.5043825 -1.5043603 -1.5021590 -1.5021530 -1.5011196 -1.5011148 -1.4991779 -1.4991712 -1.4986313 -1.4986153 -1.4968098 -1.4967945 -0.0736490 -0.0663861 0.0448538 0.0460681 0.2642121 0.2644317 0.2753367 0.2812303 0.3902315 0.3972073 0.4145183 0.4163487 0.4636457 0.4677909 0.4958325 0.4966907 0.5423986 0.5452078 0.6605784 0.6610317 0.6909176 0.6936566 0.7774734 0.7900252 0.8986082 0.9013962 1.0189080 1.0324688 1.0651702 1.0721693 1.1991199 1.2148765 1.2440772 1.2472611 1.2915926 1.3024547 1.3257011 1.3276647 1.3774289 1.3888302 1.4352387 1.4461970 1.7096204 1.7205495 1.7456485 1.7589435 1.9306550 1.9449158 1.9935536 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) : 0.1 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 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)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.04545 0.00000 2508 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141010 -6.5140839 -6.5140694 -6.5140610 -6.5119932 -6.5119886 -6.5116791 -6.5116750 -6.5045884 -6.5045806 -6.5045367 -6.5044906 -5.7619283 -5.7619259 -3.3037084 -3.3037048 -3.2772447 -3.2772421 -3.2565238 -3.2565230 -1.5163286 -1.5160641 -1.5102770 -1.5101241 -1.5086526 -1.5081146 -1.5055912 -1.5051774 -1.5037613 -1.5035786 -1.5024670 -1.5020630 -1.5020599 -1.5019923 -1.5012507 -1.5010741 -1.4994240 -1.4991662 -1.4967754 -1.4965941 -0.2794264 -0.2073510 -0.0930656 -0.0803279 0.1830451 0.2060192 0.3460544 0.4602410 0.4838255 0.4979854 0.5022039 0.5047513 0.5049217 0.5105938 0.5273553 0.5312515 0.5556875 0.5681932 0.7557648 0.7785350 0.8191792 0.8522341 0.9023063 0.9185764 0.9811570 1.0022491 1.0088901 1.0708523 1.0842915 1.1485528 1.1622629 1.1976781 1.3081129 1.3699167 1.3985178 1.4265423 1.4305681 1.4715263 1.5011741 1.5675910 1.5715403 1.6018129 1.6959427 1.7191422 1.7407655 1.7491098 1.7924433 1.7975312 1.8261479 1.8748771 1.8921837 1.9140779 1.9624353 1.9685613 1.9803119 1.9898482 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)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.04545 0.02222 2509 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141019 -6.5140840 -6.5140725 -6.5140618 -6.5119935 -6.5119896 -6.5116779 -6.5116755 -6.5045874 -6.5045809 -6.5045379 -6.5044912 -5.7619279 -5.7619256 -3.3037144 -3.3037107 -3.2772442 -3.2772419 -3.2565234 -3.2565226 -1.5163027 -1.5160372 -1.5102468 -1.5101246 -1.5086935 -1.5081374 -1.5055719 -1.5051999 -1.5037509 -1.5035802 -1.5024609 -1.5020851 -1.5020783 -1.5020039 -1.5012761 -1.5011136 -1.4994083 -1.4991656 -1.4968088 -1.4965873 -0.2789086 -0.2068680 -0.0925960 -0.0798633 0.1835684 0.2065118 0.3462954 0.4601323 0.4833605 0.4976959 0.5019930 0.5043699 0.5054125 0.5101445 0.5275131 0.5315282 0.5555520 0.5689475 0.7555517 0.7785366 0.8146538 0.8523182 0.9017288 0.9117761 0.9763400 1.0024721 1.0040756 1.0716380 1.0850506 1.1529566 1.1651870 1.2045766 1.3103152 1.3530959 1.4020730 1.4117498 1.4457828 1.4906961 1.5008257 1.5464535 1.5787744 1.6199186 1.6964669 1.7074379 1.7349421 1.7503613 1.7791014 1.7927737 1.8464856 1.8688315 1.8992679 1.9137460 1.9452699 1.9622655 1.9753455 1.9967460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4492.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.04545 0.04444 2510 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140981 -6.5140836 -6.5140710 -6.5140630 -6.5119921 -6.5119829 -6.5116760 -6.5116734 -6.5045837 -6.5045798 -6.5045345 -6.5044899 -5.7619269 -5.7619245 -3.3037315 -3.3037276 -3.2772425 -3.2772392 -3.2565216 -3.2565206 -1.5161480 -1.5159182 -1.5101175 -1.5099439 -1.5087046 -1.5081650 -1.5055762 -1.5051913 -1.5037052 -1.5035105 -1.5024425 -1.5020568 -1.5020447 -1.5019774 -1.5012822 -1.5011580 -1.4993791 -1.4991409 -1.4967722 -1.4965790 -0.2773555 -0.2054202 -0.0911881 -0.0784705 0.1851370 0.2079861 0.3470131 0.4597664 0.4821146 0.4965399 0.5019930 0.5035061 0.5061296 0.5090505 0.5279321 0.5322408 0.5551226 0.5710988 0.7544970 0.7783093 0.8030497 0.8524283 0.8915089 0.9025984 0.9631608 0.9852092 1.0079609 1.0737348 1.0870397 1.1587539 1.1797623 1.2237529 1.3104941 1.3223347 1.3959717 1.4134596 1.4632403 1.4981816 1.5212086 1.5380178 1.5821975 1.6474613 1.6808974 1.7004804 1.7172449 1.7495580 1.7570188 1.7933325 1.8502758 1.8810803 1.8973607 1.9107183 1.9325438 1.9436836 1.9769310 1.9983030 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.04545 0.06667 2511 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141026 -6.5140860 -6.5140745 -6.5140675 -6.5119919 -6.5119858 -6.5116757 -6.5116732 -6.5045834 -6.5045806 -6.5045329 -6.5044899 -5.7619252 -5.7619230 -3.3037600 -3.3037573 -3.2772398 -3.2772365 -3.2565192 -3.2565183 -1.5159753 -1.5157408 -1.5099228 -1.5097386 -1.5088111 -1.5082629 -1.5056390 -1.5052512 -1.5036514 -1.5034607 -1.5024274 -1.5020959 -1.5020639 -1.5019727 -1.5013702 -1.5012346 -1.4993672 -1.4991285 -1.4967969 -1.4965860 -0.2747698 -0.2030116 -0.0888466 -0.0761560 0.1877453 0.2104319 0.3481768 0.4590181 0.4803927 0.4946217 0.5019970 0.5023110 0.5063197 0.5080397 0.5284889 0.5331201 0.5542778 0.5743030 0.7506110 0.7765902 0.7904499 0.8522339 0.8673594 0.8996072 0.9448794 0.9606535 1.0121951 1.0767252 1.0898245 1.1622290 1.2061812 1.2508073 1.2886423 1.2996304 1.4009343 1.4173764 1.4647805 1.5011269 1.5415722 1.5656811 1.5887225 1.6504695 1.6620423 1.6949371 1.7119133 1.7312413 1.7545987 1.7933432 1.8304687 1.8718481 1.8951528 1.9061922 1.9218725 1.9540504 1.9729112 1.9850264 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)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.04545 0.08889 2512 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141041 -6.5140926 -6.5140783 -6.5140750 -6.5119905 -6.5119848 -6.5116760 -6.5116714 -6.5045815 -6.5045798 -6.5045323 -6.5044895 -5.7619230 -5.7619208 -3.3037997 -3.3037969 -3.2772355 -3.2772329 -3.2565158 -3.2565150 -1.5157493 -1.5154839 -1.5096612 -1.5095025 -1.5088996 -1.5083694 -1.5056747 -1.5053415 -1.5035770 -1.5033775 -1.5024057 -1.5021732 -1.5021526 -1.5019458 -1.5014463 -1.5013550 -1.4993483 -1.4990977 -1.4968130 -1.4965580 -0.2711551 -0.1996491 -0.0855785 -0.0729269 0.1913855 0.2138326 0.3497412 0.4576997 0.4785038 0.4924900 0.4999826 0.5020162 0.5051843 0.5080427 0.5290770 0.5339141 0.5529367 0.5780325 0.7394806 0.7724826 0.7849129 0.8394474 0.8527469 0.8922569 0.9269575 0.9321000 1.0162900 1.0803739 1.0932469 1.1655631 1.2358472 1.2526196 1.2761934 1.2921623 1.3950898 1.4221336 1.4807902 1.5060787 1.5586930 1.5969023 1.6028541 1.6237563 1.6494386 1.6880895 1.7089578 1.7261340 1.7626500 1.7917426 1.8065570 1.8440037 1.8741578 1.8969598 1.9267142 1.9492079 1.9754406 1.9929302 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 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 15 713 4 allocate phsc 0.0 MB dimensions 713 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.04545 0.11111 2513 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141089 -6.5141021 -6.5140877 -6.5140857 -6.5119935 -6.5119866 -6.5116758 -6.5116715 -6.5045816 -6.5045812 -6.5045311 -6.5044904 -5.7619202 -5.7619180 -3.3038502 -3.3038471 -3.2772310 -3.2772285 -3.2565117 -3.2565110 -1.5154827 -1.5152332 -1.5093298 -1.5093118 -1.5089495 -1.5085675 -1.5057806 -1.5054529 -1.5035082 -1.5033012 -1.5024085 -1.5022913 -1.5022413 -1.5019217 -1.5015731 -1.5015027 -1.4993346 -1.4990751 -1.4968424 -1.4965859 -0.2665174 -0.1953430 -0.0813963 -0.0687970 0.1960450 0.2181612 0.3516412 0.4556097 0.4766996 0.4905064 0.4971365 0.5007180 0.5033368 0.5081926 0.5295420 0.5344394 0.5511652 0.5816014 0.7216887 0.7704645 0.7828629 0.8133950 0.8516809 0.8755683 0.9010548 0.9169876 1.0203416 1.0845381 1.0973026 1.1690114 1.2211648 1.2386271 1.2888515 1.3251563 1.3642514 1.4447444 1.5004847 1.5152617 1.5649006 1.5891316 1.6128074 1.6352378 1.6419677 1.6829439 1.6969905 1.7332860 1.7709552 1.7831232 1.7948524 1.8167419 1.8562000 1.8753299 1.9178273 1.9383525 1.9899251 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 95 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.04545 0.13333 2514 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5141085 -6.5140944 -6.5140878 -6.5119943 -6.5119871 -6.5116741 -6.5116713 -6.5045811 -6.5045805 -6.5045299 -6.5044915 -5.7619169 -5.7619148 -3.3039091 -3.3039053 -3.2772255 -3.2772231 -3.2565068 -3.2565061 -1.5151041 -1.5148887 -1.5093353 -1.5090229 -1.5086473 -1.5086222 -1.5059003 -1.5055140 -1.5034182 -1.5031980 -1.5024543 -1.5024279 -1.5022093 -1.5018787 -1.5017088 -1.5016417 -1.4993129 -1.4990415 -1.4968522 -1.4966488 -0.2608644 -0.1901073 -0.0763142 -0.0637850 0.2017084 0.2233822 0.3537894 0.4526343 0.4751328 0.4887608 0.4928681 0.4985147 0.5003729 0.5080850 0.5296696 0.5345330 0.5493694 0.5841978 0.7029999 0.7690745 0.7772070 0.7937556 0.8486337 0.8544180 0.8705482 0.9123813 1.0245214 1.0889868 1.1020286 1.1716646 1.1931802 1.2156040 1.3256633 1.3290253 1.3655033 1.4588376 1.5064619 1.5266236 1.5621620 1.5828180 1.6045724 1.6409837 1.6621299 1.6757476 1.7031195 1.7377130 1.7528994 1.7882957 1.7914587 1.7983435 1.8474698 1.8527179 1.8932779 1.9436575 1.9984978 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.04545 0.15556 2515 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141151 -6.5141125 -6.5141023 -6.5140946 -6.5119925 -6.5119854 -6.5116723 -6.5116698 -6.5045796 -6.5045787 -6.5045257 -6.5044894 -5.7619130 -5.7619110 -3.3039753 -3.3039715 -3.2772187 -3.2772173 -3.2565009 -3.2565000 -1.5147236 -1.5145443 -1.5094641 -1.5090327 -1.5082844 -1.5081801 -1.5060175 -1.5056409 -1.5033193 -1.5031387 -1.5025591 -1.5025198 -1.5021123 -1.5018771 -1.5017578 -1.5017436 -1.4992653 -1.4990119 -1.4968364 -1.4966412 -0.2542067 -0.1839613 -0.0703541 -0.0579166 0.2083534 0.2294450 0.3560744 0.4487958 0.4737545 0.4851111 0.4873155 0.4953890 0.4967199 0.5076081 0.5292773 0.5339970 0.5482506 0.5849307 0.6868480 0.7574719 0.7703859 0.7862155 0.8310155 0.8384363 0.8516684 0.9092948 1.0289387 1.0931553 1.1074341 1.1660796 1.1721684 1.1969381 1.2934614 1.3726649 1.3945879 1.4600123 1.4901424 1.5319650 1.5616059 1.5916692 1.6090006 1.6362308 1.6624708 1.6758209 1.7196998 1.7320382 1.7428381 1.7811350 1.7860697 1.8101970 1.8330159 1.8494467 1.8691179 1.9535522 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.04545 0.17778 2516 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141261 -6.5141177 -6.5141118 -6.5141032 -6.5119915 -6.5119863 -6.5116710 -6.5116694 -6.5045787 -6.5045773 -6.5045229 -6.5044900 -5.7619087 -5.7619069 -3.3040477 -3.3040448 -3.2772114 -3.2772105 -3.2564946 -3.2564937 -1.5143186 -1.5141820 -1.5096601 -1.5091986 -1.5077717 -1.5077123 -1.5061657 -1.5057739 -1.5032433 -1.5030989 -1.5026995 -1.5026141 -1.5020527 -1.5019997 -1.5018924 -1.5016817 -1.4992280 -1.4989675 -1.4968408 -1.4966873 -0.2465584 -0.1769305 -0.0635450 -0.0512277 0.2159532 0.2362791 0.3583579 0.4441777 0.4706310 0.4742037 0.4850480 0.4913596 0.4935494 0.5067103 0.5283756 0.5325968 0.5482522 0.5830599 0.6746346 0.7421355 0.7596340 0.7842755 0.8060124 0.8241094 0.8473943 0.9059372 1.0336354 1.0955758 1.1134679 1.1477977 1.1579030 1.1911156 1.2623018 1.4075237 1.4171459 1.4493118 1.4678042 1.5381495 1.5614312 1.5971423 1.6163556 1.6345851 1.6527372 1.6830861 1.7133568 1.7258690 1.7437865 1.7748989 1.7896133 1.8243981 1.8353481 1.8516334 1.8578029 1.9648226 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 94 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)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.04545 0.20000 2517 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141343 -6.5141238 -6.5141172 -6.5141125 -6.5119889 -6.5119863 -6.5116687 -6.5116669 -6.5045759 -6.5045742 -6.5045190 -6.5044904 -5.7619040 -5.7619025 -3.3041251 -3.3041232 -3.2772035 -3.2772032 -3.2564875 -3.2564864 -1.5139388 -1.5138064 -1.5098440 -1.5093615 -1.5072175 -1.5071518 -1.5063194 -1.5058436 -1.5032010 -1.5031308 -1.5028078 -1.5026051 -1.5021864 -1.5020145 -1.5018309 -1.5015818 -1.4991757 -1.4988925 -1.4968420 -1.4967184 -0.2379377 -0.1690485 -0.0559245 -0.0437672 0.2244736 0.2437859 0.3604724 0.4388051 0.4537619 0.4716735 0.4813475 0.4871696 0.4904043 0.5055729 0.5270190 0.5301452 0.5492414 0.5784825 0.6664989 0.7313686 0.7410779 0.7763259 0.7888432 0.8206327 0.8428991 0.9015680 1.0385981 1.0934485 1.1198792 1.1358841 1.1425802 1.1873160 1.2378363 1.4012342 1.4189112 1.4469297 1.4681657 1.5493002 1.5669397 1.5870720 1.6097777 1.6330207 1.6507384 1.6903609 1.7046086 1.7168371 1.7487766 1.7737338 1.7991507 1.8126333 1.8461290 1.8686522 1.8863502 1.9757003 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 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 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 584.004 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.04545 0.22222 2518 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141433 -6.5141304 -6.5141240 -6.5141225 -6.5119870 -6.5119849 -6.5116680 -6.5116648 -6.5045754 -6.5045713 -6.5045146 -6.5044889 -5.7618993 -5.7618980 -3.3042067 -3.3042059 -3.2771958 -3.2771956 -3.2564804 -3.2564795 -1.5135334 -1.5134019 -1.5100364 -1.5095736 -1.5066927 -1.5065731 -1.5063799 -1.5059851 -1.5032970 -1.5031763 -1.5029162 -1.5025282 -1.5023350 -1.5021373 -1.5016595 -1.5014167 -1.4991337 -1.4988463 -1.4968512 -1.4967162 -0.2283683 -0.1603600 -0.0475438 -0.0356019 0.2338680 0.2518224 0.3622018 0.4304971 0.4342971 0.4693827 0.4748328 0.4830179 0.4872123 0.5046880 0.5251134 0.5266416 0.5508339 0.5719713 0.6618598 0.7196104 0.7267325 0.7522701 0.7914808 0.8216247 0.8372495 0.8958964 1.0437420 1.0863524 1.1222408 1.1280286 1.1395950 1.1721822 1.2284037 1.3820751 1.3907982 1.4269775 1.5023575 1.5530428 1.5593929 1.5877794 1.6071568 1.6296859 1.6398257 1.6895553 1.6927029 1.7150442 1.7570826 1.7943021 1.8007693 1.8100104 1.8513337 1.9048554 1.9290606 1.9866673 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 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 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.04545 0.24444 2519 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141547 -6.5141387 -6.5141314 -6.5141299 -6.5119862 -6.5119845 -6.5116685 -6.5116661 -6.5045774 -6.5045728 -6.5045110 -6.5044873 -5.7618945 -5.7618933 -3.3042908 -3.3042900 -3.2771883 -3.2771879 -3.2564734 -3.2564728 -1.5131063 -1.5130403 -1.5102355 -1.5098110 -1.5067345 -1.5062467 -1.5058508 -1.5058130 -1.5034320 -1.5033063 -1.5030194 -1.5026246 -1.5024579 -1.5022441 -1.5014532 -1.5012581 -1.4990876 -1.4988216 -1.4968628 -1.4967342 -0.2178807 -0.1509236 -0.0384705 -0.0268231 0.2440723 0.2601736 0.3632492 0.4077286 0.4261649 0.4649251 0.4654829 0.4784284 0.4847485 0.5044413 0.5219179 0.5228030 0.5526886 0.5647088 0.6599134 0.7010757 0.7237396 0.7315885 0.7952194 0.8244902 0.8309065 0.8890488 1.0488878 1.0785673 1.1116177 1.1331725 1.1431741 1.1506879 1.2310598 1.3544917 1.3662404 1.4036899 1.5028310 1.5507223 1.5592465 1.5732048 1.6205655 1.6266063 1.6373082 1.6692295 1.6940994 1.7148466 1.7633385 1.8077885 1.8168197 1.8306670 1.8617126 1.9487533 1.9739349 1.9989076 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)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.04545 0.26667 2520 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141655 -6.5141490 -6.5141426 -6.5141368 -6.5119845 -6.5119835 -6.5116685 -6.5116647 -6.5045778 -6.5045722 -6.5045063 -6.5044856 -5.7618897 -5.7618886 -3.3043751 -3.3043745 -3.2771804 -3.2771801 -3.2564659 -3.2564657 -1.5127473 -1.5126617 -1.5104313 -1.5100627 -1.5069086 -1.5063731 -1.5052814 -1.5051847 -1.5035601 -1.5034760 -1.5031182 -1.5028593 -1.5024019 -1.5022558 -1.5012385 -1.5010594 -1.4990354 -1.4987572 -1.4968607 -1.4967511 -0.2065149 -0.1408199 -0.0287959 -0.0175561 0.2549833 0.2685050 0.3629800 0.3834902 0.4176887 0.4525112 0.4595568 0.4724439 0.4838479 0.5047644 0.5166485 0.5194911 0.5544508 0.5577362 0.6598822 0.6856875 0.7106825 0.7270931 0.7973864 0.8247164 0.8291993 0.8816100 1.0536801 1.0731450 1.1025589 1.1197780 1.1421858 1.1554310 1.2380856 1.3245320 1.3443695 1.3797346 1.4788937 1.5268520 1.5547474 1.5726153 1.6131583 1.6256202 1.6416710 1.6630587 1.6977567 1.7292840 1.7686084 1.8137514 1.8411544 1.8536425 1.8920186 1.9933155 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.04545 0.28889 2521 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141779 -6.5141605 -6.5141500 -6.5141490 -6.5119862 -6.5119826 -6.5116682 -6.5116657 -6.5045802 -6.5045727 -6.5045032 -6.5044849 -5.7618850 -5.7618839 -3.3044597 -3.3044581 -3.2771726 -3.2771726 -3.2564598 -3.2564588 -1.5123998 -1.5123076 -1.5106428 -1.5102983 -1.5070583 -1.5065613 -1.5046676 -1.5046402 -1.5037176 -1.5036402 -1.5032844 -1.5030871 -1.5023651 -1.5022661 -1.5009860 -1.5008395 -1.4990102 -1.4987273 -1.4968873 -1.4967672 -0.1943238 -0.1301563 -0.0186440 -0.0079721 0.2663829 0.2762934 0.3551477 0.3657913 0.4076509 0.4389444 0.4520591 0.4649266 0.4841486 0.5052512 0.5107069 0.5156560 0.5510137 0.5565443 0.6610595 0.6743331 0.6965895 0.7281648 0.7945826 0.8239342 0.8337554 0.8744705 1.0573145 1.0709623 1.0883295 1.1047287 1.1483578 1.1658468 1.2464387 1.2955112 1.3247271 1.3565150 1.4507730 1.4996518 1.5336265 1.5744090 1.5940913 1.6033915 1.6538553 1.6634860 1.7093582 1.7712579 1.7747167 1.8189179 1.8451001 1.8968690 1.9271186 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 91 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 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.04545 0.31111 2522 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141894 -6.5141761 -6.5141584 -6.5141563 -6.5119846 -6.5119793 -6.5116678 -6.5116655 -6.5045810 -6.5045715 -6.5044989 -6.5044818 -5.7618804 -5.7618794 -3.3045404 -3.3045394 -3.2771650 -3.2771649 -3.2564528 -3.2564523 -1.5120940 -1.5119789 -1.5108429 -1.5105095 -1.5072220 -1.5068128 -1.5042548 -1.5041120 -1.5039004 -1.5036561 -1.5033770 -1.5032232 -1.5023284 -1.5022208 -1.5007363 -1.5005771 -1.4989488 -1.4986952 -1.4969047 -1.4967445 -0.1813768 -0.1190811 -0.0081809 0.0016950 0.2774249 0.2830051 0.3339593 0.3612500 0.3967663 0.4248056 0.4437371 0.4564601 0.4850608 0.5034922 0.5066511 0.5114644 0.5457573 0.5579093 0.6624307 0.6671513 0.6864172 0.7285609 0.7866308 0.8280621 0.8393017 0.8684738 1.0562351 1.0689883 1.0728512 1.1020818 1.1536017 1.1774050 1.2537022 1.2694983 1.3086587 1.3352464 1.4220847 1.4724085 1.5088955 1.5611132 1.5747284 1.5911446 1.6412869 1.6658416 1.7478174 1.7836812 1.8122878 1.8224880 1.8547708 1.9408894 1.9540180 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 91 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= 0.37500 0.04545 0.33333 2523 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141996 -6.5141950 -6.5141710 -6.5141632 -6.5119832 -6.5119789 -6.5116694 -6.5116673 -6.5045821 -6.5045733 -6.5044947 -6.5044806 -5.7618762 -5.7618752 -3.3046180 -3.3046158 -3.2771582 -3.2771580 -3.2564465 -3.2564460 -1.5118327 -1.5117066 -1.5110105 -1.5107213 -1.5073924 -1.5070910 -1.5042497 -1.5040648 -1.5038680 -1.5034932 -1.5032920 -1.5032073 -1.5022806 -1.5021766 -1.5004999 -1.5003367 -1.4988833 -1.4987010 -1.4969378 -1.4967630 -0.1677658 -0.1078019 0.0023633 0.0111343 0.2829805 0.2903516 0.3155311 0.3559753 0.3872209 0.4094226 0.4354826 0.4481994 0.4861280 0.4975879 0.5064823 0.5071506 0.5416472 0.5588172 0.6609726 0.6654638 0.6805923 0.7272051 0.7767667 0.8343957 0.8459894 0.8640182 1.0407444 1.0658047 1.0749717 1.1036440 1.1561586 1.1896299 1.2423438 1.2635003 1.2980739 1.3175232 1.3938275 1.4458707 1.4840791 1.5375586 1.5483174 1.5920585 1.6235616 1.6748700 1.7699371 1.8117040 1.8213180 1.8376611 1.8863255 1.9652259 1.9847466 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)) : 0.060 5667.807 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= 0.37500 0.04545 0.35556 2524 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142049 -6.5142029 -6.5141750 -6.5141631 -6.5119798 -6.5119744 -6.5116679 -6.5116639 -6.5045813 -6.5045715 -6.5044897 -6.5044754 -5.7618721 -5.7618710 -3.3046878 -3.3046851 -3.2771511 -3.2771507 -3.2564401 -3.2564394 -1.5115804 -1.5114700 -1.5110577 -1.5108193 -1.5074318 -1.5072403 -1.5043008 -1.5041837 -1.5039288 -1.5035773 -1.5028344 -1.5027282 -1.5022167 -1.5021239 -1.5002296 -1.5000650 -1.4988090 -1.4986602 -1.4969295 -1.4967020 -0.1536152 -0.0966111 0.0126784 0.0199533 0.2787723 0.2907698 0.3122795 0.3482899 0.3816269 0.3922139 0.4282611 0.4411642 0.4867674 0.4918156 0.5029619 0.5060161 0.5387649 0.5590408 0.6589103 0.6650607 0.6793986 0.7239135 0.7672684 0.8405808 0.8537598 0.8616155 1.0238070 1.0655713 1.0782817 1.1075929 1.1538745 1.2020221 1.2246357 1.2652730 1.2932274 1.3068903 1.3665989 1.4204872 1.4604043 1.5130020 1.5222361 1.5804458 1.6205292 1.6848183 1.7728592 1.8164458 1.8503386 1.8590841 1.9321394 1.9686108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 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 15 697 4 allocate phsc 0.0 MB dimensions 697 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.04545 0.37778 2525 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142124 -6.5142091 -6.5141808 -6.5141751 -6.5119799 -6.5119720 -6.5116688 -6.5116640 -6.5045823 -6.5045727 -6.5044856 -6.5044764 -5.7618685 -5.7618675 -3.3047513 -3.3047487 -3.2771452 -3.2771447 -3.2564356 -3.2564341 -1.5114898 -1.5113528 -1.5110278 -1.5108919 -1.5075556 -1.5074008 -1.5044171 -1.5043269 -1.5040040 -1.5037977 -1.5024362 -1.5023428 -1.5021678 -1.5020422 -1.4999841 -1.4998236 -1.4987881 -1.4986346 -1.4969346 -1.4967197 -0.1390969 -0.0859293 0.0223446 0.0277120 0.2674922 0.2839589 0.3212959 0.3393891 0.3726699 0.3820019 0.4227158 0.4355672 0.4841087 0.4886718 0.4991439 0.5048614 0.5371182 0.5584187 0.6580695 0.6638662 0.6812439 0.7191579 0.7596358 0.8428441 0.8597667 0.8659456 1.0109124 1.0639448 1.0811043 1.1123811 1.1461028 1.2105788 1.2174532 1.2646438 1.2891425 1.3073969 1.3412605 1.3967044 1.4386394 1.4886639 1.4974279 1.5594872 1.6283866 1.6953716 1.7694024 1.8110974 1.8625889 1.9061802 1.9659687 1.9830581 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) : 0.1 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 15 696 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)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.04545 0.40000 2526 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142161 -6.5142154 -6.5141875 -6.5141858 -6.5119758 -6.5119738 -6.5116688 -6.5116642 -6.5045817 -6.5045742 -6.5044857 -6.5044757 -5.7618653 -5.7618646 -3.3048061 -3.3048037 -3.2771402 -3.2771396 -3.2564312 -3.2564301 -1.5114971 -1.5113337 -1.5109434 -1.5108131 -1.5076440 -1.5075282 -1.5045283 -1.5044278 -1.5041549 -1.5039867 -1.5022614 -1.5021804 -1.5019405 -1.5018349 -1.4997250 -1.4996082 -1.4987394 -1.4986355 -1.4969258 -1.4967476 -0.1244470 -0.0763490 0.0307785 0.0340765 0.2568966 0.2763260 0.3197856 0.3412231 0.3530009 0.3858773 0.4189420 0.4311326 0.4780579 0.4872604 0.4963401 0.5031714 0.5366258 0.5568977 0.6580822 0.6628602 0.6838985 0.7136685 0.7551838 0.8380357 0.8664543 0.8757456 1.0031272 1.0607327 1.0815178 1.1132786 1.1395134 1.2077328 1.2274312 1.2646675 1.2868586 1.3099669 1.3219562 1.3752243 1.4198626 1.4649450 1.4747125 1.5371024 1.6393458 1.7064274 1.7618056 1.8047745 1.8753764 1.9509456 1.9672474 1.9993807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 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 15 693 4 allocate phsc 0.0 MB dimensions 693 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11093.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5546.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3169.643 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.04545 0.42222 2527 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142216 -6.5142209 -6.5141925 -6.5141900 -6.5119747 -6.5119729 -6.5116665 -6.5116643 -6.5045801 -6.5045750 -6.5044821 -6.5044742 -5.7618627 -5.7618620 -3.3048512 -3.3048488 -3.2771358 -3.2771355 -3.2564272 -3.2564262 -1.5115493 -1.5114228 -1.5108237 -1.5106997 -1.5077238 -1.5076164 -1.5045849 -1.5044869 -1.5042437 -1.5041178 -1.5022392 -1.5021379 -1.5016249 -1.5015608 -1.4995131 -1.4994343 -1.4987042 -1.4985948 -1.4968751 -1.4967335 -0.1099958 -0.0686780 0.0370483 0.0392460 0.2503316 0.2694992 0.3072652 0.3331989 0.3534627 0.3920095 0.4166282 0.4274774 0.4716422 0.4839875 0.4951615 0.5012698 0.5370967 0.5545787 0.6585652 0.6622857 0.6862204 0.7080821 0.7548671 0.8286068 0.8749932 0.8857294 1.0005401 1.0566650 1.0769970 1.1049742 1.1441999 1.2078164 1.2372118 1.2670468 1.2798920 1.3055148 1.3196336 1.3572805 1.4054608 1.4421190 1.4554511 1.5151896 1.6516789 1.7178024 1.7512417 1.7973880 1.8888973 1.9683152 1.9812200 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) : 0.1 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 15 694 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) : 0.0 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.640 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.04545 0.44444 2528 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142293 -6.5142263 -6.5141966 -6.5141954 -6.5119743 -6.5119727 -6.5116670 -6.5116653 -6.5045802 -6.5045758 -6.5044808 -6.5044750 -5.7618607 -5.7618603 -3.3048856 -3.3048851 -3.2771328 -3.2771326 -3.2564242 -3.2564239 -1.5116117 -1.5115005 -1.5107343 -1.5106194 -1.5078163 -1.5077130 -1.5046414 -1.5045614 -1.5043375 -1.5042331 -1.5022210 -1.5021216 -1.5013787 -1.5013492 -1.4993562 -1.4993120 -1.4986845 -1.4985957 -1.4968635 -1.4967579 -0.0962088 -0.0638941 0.0406594 0.0434762 0.2485449 0.2653938 0.2937404 0.3142491 0.3665704 0.3981287 0.4153756 0.4241206 0.4660533 0.4790932 0.4950418 0.4994654 0.5383073 0.5517090 0.6592113 0.6620177 0.6880024 0.7028477 0.7588826 0.8166298 0.8837080 0.8941763 1.0026974 1.0525059 1.0664640 1.0955791 1.1557689 1.2102683 1.2435314 1.2635151 1.2734175 1.3089920 1.3186149 1.3450233 1.3959073 1.4207039 1.4421416 1.4943828 1.6647952 1.7284172 1.7396244 1.7888802 1.9029327 1.9679485 1.9794653 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 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 15 693 4 allocate phsc 0.0 MB dimensions 693 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6656.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3169.643 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.04545 0.46667 2529 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142300 -6.5142296 -6.5141988 -6.5141982 -6.5119741 -6.5119728 -6.5116658 -6.5116656 -6.5045799 -6.5045756 -6.5044796 -6.5044749 -5.7618593 -5.7618591 -3.3049090 -3.3049088 -3.2771306 -3.2771304 -3.2564222 -3.2564220 -1.5116503 -1.5115677 -1.5106585 -1.5105593 -1.5078279 -1.5077751 -1.5046613 -1.5045913 -1.5043834 -1.5043120 -1.5022068 -1.5021134 -1.5012095 -1.5011910 -1.4992428 -1.4992165 -1.4986539 -1.4985972 -1.4968531 -1.4967760 -0.0837270 -0.0629124 0.0428918 0.0458612 0.2509620 0.2655341 0.2813909 0.2970267 0.3786826 0.4023529 0.4149007 0.4204878 0.4630067 0.4734168 0.4953523 0.4979525 0.5400719 0.5486560 0.6598024 0.6619036 0.6896337 0.6983045 0.7666187 0.8034793 0.8914145 0.8996922 1.0089850 1.0461528 1.0556590 1.0888222 1.1702062 1.2106310 1.2427980 1.2547836 1.2794408 1.3075458 1.3199043 1.3413947 1.3890052 1.4018142 1.4382711 1.4753024 1.6783343 1.7237574 1.7421740 1.7795635 1.9172900 1.9584921 1.9836339 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 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 15 690 4 allocate phsc 0.0 MB dimensions 690 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.322 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.04545 0.48889 2530 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142309 -6.5142305 -6.5141994 -6.5141986 -6.5119720 -6.5119716 -6.5116656 -6.5116646 -6.5045779 -6.5045746 -6.5044779 -6.5044733 -5.7618585 -5.7618585 -3.3049206 -3.3049205 -3.2771294 -3.2771290 -3.2564209 -3.2564205 -1.5116570 -1.5115852 -1.5106066 -1.5105207 -1.5078309 -1.5078139 -1.5046352 -1.5046106 -1.5043774 -1.5043548 -1.5021843 -1.5021031 -1.5011146 -1.5011027 -1.4991797 -1.4991640 -1.4986124 -1.4985948 -1.4968043 -1.4967889 -0.0733966 -0.0661711 0.0443602 0.0464625 0.2553193 0.2706144 0.2722962 0.2828246 0.3874470 0.4035508 0.4150948 0.4170512 0.4637915 0.4678772 0.4959327 0.4967848 0.5420894 0.5459319 0.6601624 0.6618501 0.6915717 0.6947156 0.7768309 0.7905562 0.8966581 0.9016464 1.0183458 1.0339403 1.0525969 1.0850184 1.1856878 1.2020149 1.2431379 1.2502307 1.2872424 1.2992259 1.3227126 1.3450512 1.3841512 1.3885545 1.4437986 1.4592315 1.6909336 1.7115124 1.7514122 1.7709879 1.9316675 1.9455932 1.9914282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.9 (INIT = 0.5 + K-POINTS = 0.5) Maximum WALL clock time: 62.8953089714050 Maximum CPU time: 60.8200000000000