blebleble 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 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 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)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 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 = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 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= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 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= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10251.562 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13711 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252041 -5.7251949 -3.2453953 -3.2453892 -3.2396411 -3.2396250 -3.2141746 -3.2141543 -1.9871115 -1.9870275 -1.9841880 -1.9837658 -1.9827588 -1.9827143 -1.9817860 -1.9815100 -1.9781995 -1.9780043 -1.9779844 -1.9776823 -1.9771446 -1.9768713 -1.9768521 -1.9764853 -1.9749096 -1.9743517 -1.9731834 -1.9728094 -0.4086355 -0.2265334 -0.1531962 -0.1195549 0.1923869 0.2561877 0.3328134 0.3856166 0.3964447 0.4381621 0.4815195 0.5307913 0.5401879 0.5419974 0.5809685 0.5905681 0.6043274 0.6043353 0.6861292 0.7503318 0.8259764 0.9030367 0.9600647 0.9901295 0.9977185 0.9986004 1.1279703 1.2416271 1.4100110 1.4220599 1.4645282 1.4707920 1.4790457 1.5275092 1.5832002 1.5963090 1.5974330 1.6635183 1.6696634 1.6818518 1.6894990 1.7182302 1.7270832 1.7612189 1.9486242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13767 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252036 -5.7251945 -3.2454009 -3.2453948 -3.2396405 -3.2396244 -3.2141741 -3.2141538 -1.9871077 -1.9870238 -1.9841895 -1.9837676 -1.9827539 -1.9827094 -1.9817872 -1.9815115 -1.9782008 -1.9780058 -1.9779860 -1.9776841 -1.9771443 -1.9768697 -1.9768520 -1.9764840 -1.9749091 -1.9743516 -1.9731830 -1.9728094 -0.4084513 -0.2263818 -0.1530414 -0.1194127 0.1925889 0.2563470 0.3328400 0.3857701 0.3964936 0.4382321 0.4812080 0.5307292 0.5401189 0.5419801 0.5809558 0.5904340 0.6042391 0.6042767 0.6856737 0.7503002 0.8251968 0.9025653 0.9591966 0.9898972 0.9978751 0.9985526 1.1282185 1.2411701 1.4093540 1.4224380 1.4643578 1.4701826 1.4794748 1.5267960 1.5827749 1.5964307 1.5978547 1.6629981 1.6703306 1.6827750 1.6893142 1.7190960 1.7275912 1.7617408 1.9477310 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13822 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252032 -5.7251941 -3.2454065 -3.2454004 -3.2396399 -3.2396238 -3.2141736 -3.2141533 -1.9871039 -1.9870201 -1.9841910 -1.9837694 -1.9827489 -1.9827045 -1.9817885 -1.9815130 -1.9782021 -1.9780073 -1.9779875 -1.9776859 -1.9771440 -1.9768681 -1.9768520 -1.9764827 -1.9749087 -1.9743515 -1.9731825 -1.9728094 -0.4082663 -0.2262296 -0.1528860 -0.1192701 0.1927917 0.2565069 0.3328665 0.3859240 0.3965425 0.4383023 0.4808937 0.5306663 0.5400492 0.5419628 0.5809431 0.5902998 0.6041505 0.6042178 0.6852207 0.7502690 0.8244176 0.9020906 0.9583288 0.9896689 0.9980319 0.9985040 1.1284676 1.2407105 1.4086975 1.4227899 1.4641834 1.4695758 1.4799277 1.5260769 1.5823515 1.5965531 1.5982792 1.6624820 1.6709902 1.6836955 1.6891286 1.7199685 1.7281111 1.7622690 1.9468393 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13877 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252027 -5.7251936 -3.2454121 -3.2454060 -3.2396393 -3.2396232 -3.2141730 -3.2141528 -1.9871001 -1.9870164 -1.9841925 -1.9837713 -1.9827440 -1.9826995 -1.9817897 -1.9815144 -1.9782034 -1.9780088 -1.9779892 -1.9776877 -1.9771436 -1.9768664 -1.9768519 -1.9764814 -1.9749082 -1.9743514 -1.9731821 -1.9728094 -0.4080806 -0.2260769 -0.1527300 -0.1191269 0.1929952 0.2566674 0.3328931 0.3860784 0.3965915 0.4383728 0.4805766 0.5306025 0.5399787 0.5419455 0.5809303 0.5901654 0.6040615 0.6041586 0.6847701 0.7502383 0.8236389 0.9016127 0.9574614 0.9894446 0.9981889 0.9984546 1.1287175 1.2402481 1.4080414 1.4231154 1.4640049 1.4689717 1.4804044 1.5253524 1.5819302 1.5966762 1.5987063 1.6619701 1.6716422 1.6846130 1.6889423 1.7208476 1.7286427 1.7628034 1.9459489 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13932 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252023 -5.7251932 -3.2454177 -3.2454116 -3.2396387 -3.2396226 -3.2141725 -3.2141523 -1.9870963 -1.9870127 -1.9841940 -1.9837731 -1.9827391 -1.9826945 -1.9817910 -1.9815159 -1.9782048 -1.9780103 -1.9779908 -1.9776895 -1.9771433 -1.9768648 -1.9768518 -1.9764800 -1.9749078 -1.9743513 -1.9731817 -1.9728094 -0.4078942 -0.2259237 -0.1525734 -0.1189832 0.1931995 0.2568285 0.3329196 0.3862332 0.3966407 0.4384435 0.4802566 0.5305379 0.5399074 0.5419282 0.5809175 0.5900310 0.6039723 0.6040991 0.6843219 0.7502080 0.8228607 0.9011316 0.9565944 0.9892243 0.9983462 0.9984044 1.1289682 1.2397831 1.4073858 1.4234146 1.4638223 1.4683704 1.4809050 1.5246227 1.5815109 1.5968001 1.5991356 1.6614623 1.6722866 1.6855275 1.6887553 1.7217332 1.7291861 1.7633444 1.9450600 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.13987 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252019 -5.7251928 -3.2454234 -3.2454173 -3.2396381 -3.2396220 -3.2141720 -3.2141518 -1.9870925 -1.9870089 -1.9841956 -1.9837749 -1.9827341 -1.9826895 -1.9817923 -1.9815174 -1.9782061 -1.9780118 -1.9779924 -1.9776913 -1.9771429 -1.9768632 -1.9768517 -1.9764787 -1.9749073 -1.9743512 -1.9731813 -1.9728094 -0.4077071 -0.2257699 -0.1524162 -0.1188389 0.1934046 0.2569902 0.3329460 0.3863884 0.3966899 0.4385143 0.4799339 0.5304724 0.5398353 0.5419109 0.5809045 0.5898965 0.6038826 0.6040394 0.6838763 0.7501781 0.8220830 0.9006474 0.9557278 0.9890079 0.9983534 0.9985036 1.1292198 1.2393153 1.4067306 1.4236874 1.4636357 1.4677719 1.4814294 1.5238881 1.5810939 1.5969247 1.5995669 1.6609587 1.6729233 1.6864386 1.6885675 1.7226253 1.7297412 1.7638919 1.9441726 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2733.750 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14042 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252014 -5.7251923 -3.2454290 -3.2454229 -3.2396374 -3.2396214 -3.2141715 -3.2141513 -1.9870887 -1.9870052 -1.9841971 -1.9837768 -1.9827291 -1.9826845 -1.9817935 -1.9815189 -1.9782074 -1.9780133 -1.9779940 -1.9776931 -1.9771426 -1.9768615 -1.9768517 -1.9764773 -1.9749069 -1.9743511 -1.9731809 -1.9728093 -0.4075193 -0.2256156 -0.1522584 -0.1186941 0.1936104 0.2571524 0.3329724 0.3865440 0.3967392 0.4385854 0.4796082 0.5304061 0.5397624 0.5418936 0.5808915 0.5897618 0.6037927 0.6039795 0.6834331 0.7501486 0.8213059 0.9001602 0.9548616 0.9887953 0.9983017 0.9986612 1.1294723 1.2388449 1.4060757 1.4239339 1.4634449 1.4671762 1.4819774 1.5231489 1.5806792 1.5970501 1.6000000 1.6604592 1.6735523 1.6873463 1.6883790 1.7235238 1.7303078 1.7644462 1.9432865 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2733.750 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14097 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252010 -5.7251919 -3.2454347 -3.2454286 -3.2396368 -3.2396208 -3.2141710 -3.2141508 -1.9870848 -1.9870014 -1.9841986 -1.9837786 -1.9827241 -1.9826795 -1.9817948 -1.9815204 -1.9782088 -1.9780148 -1.9779956 -1.9776949 -1.9771423 -1.9768599 -1.9768516 -1.9764760 -1.9749064 -1.9743510 -1.9731804 -1.9728093 -0.4073307 -0.2254608 -0.1521001 -0.1185488 0.1938170 0.2573152 0.3329988 0.3867000 0.3967886 0.4386568 0.4792797 0.5303390 0.5396887 0.5418763 0.5808784 0.5896271 0.6037024 0.6039192 0.6829926 0.7501195 0.8205293 0.8996699 0.9539959 0.9885866 0.9982492 0.9988190 1.1297256 1.2383718 1.4054213 1.4241544 1.4632500 1.4665835 1.4825489 1.5224054 1.5802669 1.5971762 1.6004347 1.6599639 1.6741736 1.6881898 1.6882503 1.7244286 1.7308860 1.7650074 1.9424020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14152 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252005 -5.7251914 -3.2454404 -3.2454343 -3.2396362 -3.2396202 -3.2141705 -3.2141503 -1.9870810 -1.9869977 -1.9842002 -1.9837805 -1.9827191 -1.9826745 -1.9817960 -1.9815219 -1.9782101 -1.9780163 -1.9779972 -1.9776968 -1.9771419 -1.9768582 -1.9768515 -1.9764746 -1.9749059 -1.9743509 -1.9731800 -1.9728093 -0.4071414 -0.2253054 -0.1519412 -0.1184030 0.1940243 0.2574786 0.3330252 0.3868564 0.3968381 0.4387283 0.4789484 0.5302710 0.5396142 0.5418591 0.5808653 0.5894923 0.6036118 0.6038588 0.6825546 0.7500908 0.8197533 0.8991766 0.9531307 0.9883816 0.9981959 0.9989769 1.1299797 1.2378961 1.4047672 1.4243491 1.4630510 1.4659938 1.4831435 1.5216579 1.5798571 1.5973030 1.6008708 1.6594729 1.6747871 1.6879999 1.6891506 1.7253396 1.7314755 1.7655755 1.9415189 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10251.562 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2733.750 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14207 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252001 -5.7251910 -3.2454461 -3.2454400 -3.2396356 -3.2396196 -3.2141699 -3.2141498 -1.9870771 -1.9869939 -1.9842017 -1.9837823 -1.9827141 -1.9826694 -1.9817973 -1.9815234 -1.9782114 -1.9780178 -1.9779988 -1.9776986 -1.9771416 -1.9768566 -1.9768514 -1.9764733 -1.9749055 -1.9743508 -1.9731796 -1.9728093 -0.4069515 -0.2251495 -0.1517816 -0.1182566 0.1942324 0.2576426 0.3330515 0.3870132 0.3968877 0.4388000 0.4786142 0.5302021 0.5395388 0.5418418 0.5808521 0.5893574 0.6035208 0.6037981 0.6821192 0.7500624 0.8189779 0.8986804 0.9522659 0.9881804 0.9981417 0.9991351 1.1302347 1.2374177 1.4041135 1.4245183 1.4628478 1.4654071 1.4837609 1.5209065 1.5794499 1.5974306 1.6013081 1.6589860 1.6753929 1.6878093 1.6900468 1.7262568 1.7320762 1.7661509 1.9406373 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7688.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14262 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251996 -5.7251906 -3.2454519 -3.2454457 -3.2396349 -3.2396189 -3.2141694 -3.2141493 -1.9870733 -1.9869901 -1.9842033 -1.9837842 -1.9827091 -1.9826644 -1.9817986 -1.9815249 -1.9782128 -1.9780193 -1.9780005 -1.9777004 -1.9771412 -1.9768549 -1.9768514 -1.9764719 -1.9749050 -1.9743507 -1.9731792 -1.9728093 -0.4067607 -0.2249931 -0.1516215 -0.1181098 0.1944413 0.2578072 0.3330777 0.3871704 0.3969373 0.4388720 0.4782771 0.5301323 0.5394627 0.5418245 0.5808388 0.5892225 0.6034295 0.6037372 0.6816864 0.7500344 0.8182031 0.8981814 0.9514017 0.9879829 0.9980868 0.9992934 1.1304906 1.2369367 1.4034600 1.4246623 1.4626405 1.4648236 1.4844008 1.5201516 1.5790454 1.5975590 1.6017464 1.6585033 1.6759909 1.6876180 1.6909388 1.7271801 1.7326881 1.7667335 1.9397573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14317 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251992 -5.7251901 -3.2454576 -3.2454515 -3.2396343 -3.2396183 -3.2141689 -3.2141488 -1.9870694 -1.9869863 -1.9842048 -1.9837861 -1.9827040 -1.9826593 -1.9817998 -1.9815265 -1.9782141 -1.9780208 -1.9780021 -1.9777023 -1.9771409 -1.9768532 -1.9768513 -1.9764706 -1.9749046 -1.9743506 -1.9731787 -1.9728092 -0.4065693 -0.2248361 -0.1514608 -0.1179624 0.1946509 0.2579723 0.3331039 0.3873280 0.3969871 0.4389442 0.4779371 0.5300616 0.5393856 0.5418073 0.5808254 0.5890875 0.6033379 0.6036760 0.6812563 0.7500068 0.8174290 0.8976796 0.9505379 0.9877890 0.9980310 0.9994518 1.1307472 1.2364531 1.4028070 1.4247815 1.4624289 1.4642432 1.4850627 1.5193933 1.5786437 1.5976881 1.6021855 1.6580249 1.6765812 1.6874260 1.6918265 1.7281094 1.7333110 1.7673236 1.9388787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14372 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251987 -5.7251897 -3.2454634 -3.2454572 -3.2396337 -3.2396177 -3.2141684 -3.2141483 -1.9870655 -1.9869825 -1.9842064 -1.9837879 -1.9826989 -1.9826542 -1.9818011 -1.9815280 -1.9782155 -1.9780223 -1.9780037 -1.9777041 -1.9771405 -1.9768515 -1.9768512 -1.9764692 -1.9749041 -1.9743505 -1.9731783 -1.9728092 -0.4063772 -0.2246786 -0.1512996 -0.1178144 0.1948612 0.2581380 0.3331301 0.3874860 0.3970369 0.4390166 0.4775942 0.5299900 0.5393077 0.5417901 0.5808120 0.5889524 0.6032460 0.6036147 0.6808288 0.7499795 0.8166555 0.8971750 0.9496747 0.9875987 0.9979745 0.9996105 1.1310048 1.2359669 1.4021542 1.4248764 1.4622132 1.4636659 1.4857462 1.5186319 1.5782448 1.5978179 1.6026254 1.6575507 1.6771638 1.6872333 1.6927097 1.7290446 1.7339448 1.7679212 1.9380017 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14427 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251983 -5.7251892 -3.2454691 -3.2454630 -3.2396331 -3.2396171 -3.2141678 -3.2141477 -1.9870616 -1.9869787 -1.9842079 -1.9837898 -1.9826939 -1.9826491 -1.9818024 -1.9815295 -1.9782168 -1.9780238 -1.9780054 -1.9777059 -1.9771402 -1.9768511 -1.9768499 -1.9764678 -1.9749036 -1.9743504 -1.9731779 -1.9728092 -0.4061843 -0.2245206 -0.1511377 -0.1176660 0.1950724 0.2583042 0.3331562 0.3876444 0.3970868 0.4390892 0.4772484 0.5299175 0.5392290 0.5417728 0.5807984 0.5888173 0.6031537 0.6035531 0.6804040 0.7499526 0.8158827 0.8966678 0.9488120 0.9874120 0.9979171 0.9997692 1.1312631 1.2354780 1.4015016 1.4249473 1.4619932 1.4630920 1.4864507 1.5178676 1.5778489 1.5979485 1.6030658 1.6570807 1.6777388 1.6870399 1.6935882 1.7299858 1.7345893 1.7685265 1.9371263 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14482 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251978 -5.7251888 -3.2454749 -3.2454688 -3.2396324 -3.2396165 -3.2141673 -3.2141472 -1.9870577 -1.9869749 -1.9842095 -1.9837917 -1.9826888 -1.9826440 -1.9818037 -1.9815310 -1.9782182 -1.9780253 -1.9780070 -1.9777078 -1.9771398 -1.9768511 -1.9768482 -1.9764664 -1.9749031 -1.9743503 -1.9731775 -1.9728092 -0.4059907 -0.2243620 -0.1509753 -0.1175170 0.1952842 0.2584711 0.3331823 0.3878032 0.3971368 0.4391620 0.4768997 0.5298441 0.5391493 0.5417556 0.5807848 0.5886822 0.6030610 0.6034913 0.6799820 0.7499259 0.8151106 0.8961579 0.9479498 0.9872287 0.9978589 0.9999281 1.1315223 1.2349866 1.4008494 1.4249949 1.4617689 1.4625213 1.4871758 1.5171005 1.5774560 1.5980799 1.6035066 1.6566150 1.6783061 1.6868459 1.6944619 1.7309327 1.7352443 1.7691397 1.9362525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14537 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251973 -5.7251883 -3.2454807 -3.2454746 -3.2396318 -3.2396158 -3.2141668 -3.2141467 -1.9870538 -1.9869710 -1.9842110 -1.9837936 -1.9826836 -1.9826388 -1.9818049 -1.9815325 -1.9782195 -1.9780268 -1.9780087 -1.9777096 -1.9771395 -1.9768510 -1.9768465 -1.9764650 -1.9749027 -1.9743502 -1.9731770 -1.9728092 -0.4057964 -0.2242030 -0.1508122 -0.1173675 0.1954969 0.2586385 0.3332083 0.3879623 0.3971869 0.4392351 0.4765481 0.5297698 0.5390688 0.5417384 0.5807712 0.5885471 0.6029681 0.6034293 0.6795627 0.7498996 0.8143392 0.8956455 0.9470882 0.9870489 0.9977999 1.0000872 1.1317823 1.2344926 1.4001974 1.4250196 1.4615405 1.4619540 1.4879209 1.5163308 1.5770662 1.5982121 1.6039477 1.6561535 1.6788660 1.6866511 1.6953306 1.7318854 1.7359097 1.7697608 1.9353802 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3417.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14593 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251969 -5.7251879 -3.2454866 -3.2454804 -3.2396312 -3.2396152 -3.2141663 -3.2141462 -1.9870498 -1.9869672 -1.9842126 -1.9837955 -1.9826785 -1.9826337 -1.9818062 -1.9815341 -1.9782209 -1.9780284 -1.9780103 -1.9777115 -1.9771391 -1.9768509 -1.9768448 -1.9764637 -1.9749022 -1.9743501 -1.9731766 -1.9728091 -0.4056014 -0.2240433 -0.1506486 -0.1172175 0.1957102 0.2588065 0.3332342 0.3881219 0.3972370 0.4393083 0.4761936 0.5296945 0.5389874 0.5417212 0.5807574 0.5884119 0.6028747 0.6033672 0.6791461 0.7498737 0.8135685 0.8951305 0.9462271 0.9868726 0.9977400 1.0002463 1.1320432 1.2339960 1.3995456 1.4250220 1.4613077 1.4613901 1.4886853 1.5155587 1.5766795 1.5983450 1.6043890 1.6556962 1.6794184 1.6864558 1.6961941 1.7328437 1.7365853 1.7703900 1.9345095 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14648 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251964 -5.7251874 -3.2454924 -3.2454863 -3.2396305 -3.2396146 -3.2141657 -3.2141457 -1.9870459 -1.9869633 -1.9842142 -1.9837974 -1.9826734 -1.9826285 -1.9818075 -1.9815356 -1.9782223 -1.9780299 -1.9780120 -1.9777133 -1.9771388 -1.9768508 -1.9768431 -1.9764623 -1.9749017 -1.9743500 -1.9731762 -1.9728091 -0.4054057 -0.2238832 -0.1504844 -0.1170669 0.1959244 0.2589750 0.3332602 0.3882818 0.3972872 0.4393817 0.4758361 0.5296183 0.5389050 0.5417040 0.5807436 0.5882768 0.6027811 0.6033048 0.6787323 0.7498480 0.8127986 0.8946131 0.9453667 0.9866996 0.9976793 1.0004056 1.1323049 1.2334969 1.3988940 1.4250027 1.4608297 1.4610707 1.4894686 1.5147844 1.5762961 1.5984787 1.6048304 1.6552432 1.6799635 1.6862597 1.6970523 1.7338076 1.7372709 1.7710274 1.9336405 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14703 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251960 -5.7251870 -3.2454983 -3.2454921 -3.2396299 -3.2396140 -3.2141652 -3.2141452 -1.9870419 -1.9869595 -1.9842157 -1.9837993 -1.9826682 -1.9826233 -1.9818088 -1.9815371 -1.9782236 -1.9780314 -1.9780136 -1.9777152 -1.9771384 -1.9768507 -1.9768413 -1.9764609 -1.9749012 -1.9743499 -1.9731757 -1.9728091 -0.4052093 -0.2237225 -0.1503197 -0.1169158 0.1961393 0.2591442 0.3332860 0.3884421 0.3973375 0.4394554 0.4754757 0.5295411 0.5388218 0.5416868 0.5807297 0.5881416 0.6026871 0.6032423 0.6783213 0.7498226 0.8120295 0.8940933 0.9445068 0.9865299 0.9976177 1.0005651 1.1325674 1.2329953 1.3982426 1.4249621 1.4602727 1.4608295 1.4902701 1.5140080 1.5759160 1.5986131 1.6052718 1.6547945 1.6805013 1.6860631 1.6979050 1.7347771 1.7379663 1.7716732 1.9327731 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14758 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251955 -5.7251865 -3.2455041 -3.2454980 -3.2396292 -3.2396133 -3.2141647 -3.2141446 -1.9870380 -1.9869556 -1.9842173 -1.9838012 -1.9826631 -1.9826181 -1.9818101 -1.9815387 -1.9782250 -1.9780330 -1.9780153 -1.9777171 -1.9771380 -1.9768507 -1.9768396 -1.9764595 -1.9749008 -1.9743498 -1.9731753 -1.9728091 -0.4050121 -0.2235613 -0.1501543 -0.1167643 0.1963549 0.2593139 0.3333118 0.3886027 0.3973879 0.4395293 0.4751124 0.5294630 0.5387376 0.5416696 0.5807158 0.5880065 0.6025928 0.6031795 0.6779131 0.7497975 0.8112612 0.8935712 0.9436475 0.9863635 0.9975554 1.0007246 1.1328307 1.2324911 1.3975915 1.4249010 1.4597192 1.4605839 1.4910891 1.5132297 1.5755392 1.5987483 1.6057131 1.6543500 1.6810319 1.6858658 1.6987521 1.7357520 1.7386714 1.7723274 1.9319073 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14813 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251950 -5.7251861 -3.2455100 -3.2455039 -3.2396286 -3.2396127 -3.2141641 -3.2141441 -1.9870340 -1.9869517 -1.9842189 -1.9838031 -1.9826579 -1.9826129 -1.9818114 -1.9815402 -1.9782264 -1.9780345 -1.9780169 -1.9777189 -1.9771377 -1.9768506 -1.9768379 -1.9764580 -1.9749003 -1.9743497 -1.9731748 -1.9728090 -0.4048142 -0.2233996 -0.1499884 -0.1166122 0.1965713 0.2594841 0.3333375 0.3887637 0.3974383 0.4396034 0.4747461 0.5293839 0.5386525 0.5416525 0.5807018 0.5878713 0.6024981 0.6031167 0.6775077 0.7497727 0.8104936 0.8930468 0.9427889 0.9862003 0.9974921 1.0008842 1.1330949 1.2319845 1.3969404 1.4248199 1.4591693 1.4603340 1.4919251 1.5124495 1.5751659 1.5988843 1.6061542 1.6539098 1.6815555 1.6856679 1.6995934 1.7367322 1.7393858 1.7729902 1.9310432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10251.562 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14868 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251946 -5.7251856 -3.2455159 -3.2455098 -3.2396279 -3.2396121 -3.2141636 -3.2141436 -1.9870300 -1.9869478 -1.9842205 -1.9838050 -1.9826527 -1.9826077 -1.9818127 -1.9815417 -1.9782277 -1.9780360 -1.9780186 -1.9777208 -1.9771373 -1.9768505 -1.9768362 -1.9764566 -1.9748998 -1.9743495 -1.9731744 -1.9728090 -0.4046156 -0.2232374 -0.1498219 -0.1164595 0.1967885 0.2596549 0.3333632 0.3889251 0.3974889 0.4396777 0.4743769 0.5293038 0.5385664 0.5416353 0.5806877 0.5877362 0.6024031 0.6030536 0.6771052 0.7497481 0.8097270 0.8925201 0.9419309 0.9860402 0.9974280 1.0010439 1.1333599 1.2314753 1.3962896 1.4247194 1.4586230 1.4600799 1.4927774 1.5116678 1.5747961 1.5990210 1.6065950 1.6534739 1.6820721 1.6854695 1.7004288 1.7377178 1.7401095 1.7736616 1.9301808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14923 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251941 -5.7251852 -3.2455218 -3.2455157 -3.2396273 -3.2396114 -3.2141630 -3.2141431 -1.9870260 -1.9869439 -1.9842221 -1.9838069 -1.9826475 -1.9826025 -1.9818140 -1.9815433 -1.9782291 -1.9780376 -1.9780203 -1.9777227 -1.9771370 -1.9768504 -1.9768344 -1.9764552 -1.9748993 -1.9743494 -1.9731739 -1.9728090 -0.4044163 -0.2230746 -0.1496548 -0.1163064 0.1970064 0.2598263 0.3333888 0.3890868 0.3975395 0.4397521 0.4740047 0.5292227 0.5384794 0.5416182 0.5806735 0.5876012 0.6023078 0.6029904 0.6767055 0.7497239 0.8089611 0.8919913 0.9410736 0.9858833 0.9973630 1.0012038 1.1336257 1.2309637 1.3956388 1.4246000 1.4580804 1.4598214 1.4936455 1.5108844 1.5744298 1.5991585 1.6070355 1.6530422 1.6825818 1.6852704 1.7012582 1.7387086 1.7408422 1.7743419 1.9293201 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.14978 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251937 -5.7251847 -3.2455277 -3.2455216 -3.2396266 -3.2396108 -3.2141625 -3.2141426 -1.9870220 -1.9869400 -1.9842237 -1.9838088 -1.9826422 -1.9825973 -1.9818153 -1.9815448 -1.9782305 -1.9780391 -1.9780220 -1.9777246 -1.9771366 -1.9768504 -1.9768327 -1.9764538 -1.9748988 -1.9743493 -1.9731735 -1.9728090 -0.4042163 -0.2229114 -0.1494871 -0.1161527 0.1972250 0.2599983 0.3334143 0.3892489 0.3975901 0.4398269 0.4736295 0.5291407 0.5383914 0.5416011 0.5806592 0.5874662 0.6022121 0.6029271 0.6763086 0.7496999 0.8081961 0.8914604 0.9402169 0.9857295 0.9972972 1.0013637 1.1338923 1.2304496 1.3949882 1.4244624 1.4575414 1.4595586 1.4945287 1.5100997 1.5740670 1.5992968 1.6074756 1.6526148 1.6830848 1.6850708 1.7020815 1.7397046 1.7415836 1.7750311 1.9284611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2733.750 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15033 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251932 -5.7251842 -3.2455337 -3.2455275 -3.2396260 -3.2396102 -3.2141620 -3.2141420 -1.9870180 -1.9869361 -1.9842252 -1.9838108 -1.9826370 -1.9825920 -1.9818166 -1.9815464 -1.9782319 -1.9780407 -1.9780236 -1.9777265 -1.9771362 -1.9768503 -1.9768309 -1.9764524 -1.9748983 -1.9743492 -1.9731731 -1.9728089 -0.4040156 -0.2227476 -0.1493188 -0.1159985 0.1974444 0.2601708 0.3334398 0.3894113 0.3976408 0.4399018 0.4732514 0.5290576 0.5383024 0.5415840 0.5806449 0.5873312 0.6021160 0.6028636 0.6759147 0.7496761 0.8074320 0.8909274 0.9393609 0.9855787 0.9972305 1.0015237 1.1341598 1.2299331 1.3943378 1.4243071 1.4570062 1.4592915 1.4954263 1.5093136 1.5737080 1.5994358 1.6079152 1.6521916 1.6835813 1.6848706 1.7028984 1.7407057 1.7423336 1.7757292 1.9276038 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15088 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251927 -5.7251838 -3.2455397 -3.2455335 -3.2396253 -3.2396095 -3.2141614 -3.2141415 -1.9870140 -1.9869321 -1.9842268 -1.9838127 -1.9826318 -1.9825867 -1.9818179 -1.9815479 -1.9782333 -1.9780422 -1.9780253 -1.9777284 -1.9771359 -1.9768502 -1.9768292 -1.9764509 -1.9748978 -1.9743491 -1.9731726 -1.9728089 -0.4038142 -0.2225832 -0.1491500 -0.1158438 0.1976645 0.2603438 0.3334652 0.3895741 0.3976916 0.4399769 0.4728703 0.5289735 0.5382125 0.5415669 0.5806305 0.5871963 0.6020197 0.6028000 0.6755236 0.7496526 0.8066689 0.8903924 0.9385055 0.9854309 0.9971629 1.0016837 1.1344280 1.2294141 1.3936874 1.4241346 1.4564747 1.4590201 1.4963379 1.5085264 1.5733526 1.5995756 1.6083543 1.6517727 1.6840712 1.6846699 1.7037089 1.7417118 1.7430918 1.7764365 1.9267482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15143 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251922 -5.7251834 -3.2455458 -3.2455416 -3.2396247 -3.2396089 -3.2141609 -3.2141410 -1.9870397 -1.9869319 -1.9842579 -1.9838149 -1.9826274 -1.9826186 -1.9818196 -1.9815622 -1.9782431 -1.9780516 -1.9780470 -1.9777312 -1.9771356 -1.9768541 -1.9768319 -1.9764497 -1.9748989 -1.9743490 -1.9731722 -1.9728107 -0.4036121 -0.2224184 -0.1489806 -0.1156887 0.1978854 0.2605175 0.3334903 0.3897372 0.3977421 0.4400520 0.4724760 0.5288884 0.5381179 0.5415497 0.5806160 0.5870509 0.6019212 0.6027339 0.6751301 0.7496294 0.8059066 0.8898555 0.9376501 0.9852831 0.9970944 1.0018438 1.1346971 1.2288918 1.3930355 1.4239436 1.4559433 1.4587442 1.4972530 1.5077348 1.5730008 1.5997152 1.6087910 1.6513579 1.6844684 1.6845549 1.7045115 1.7427212 1.7438581 1.7771522 1.9258887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15198 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251918 -5.7251829 -3.2455518 -3.2455476 -3.2396241 -3.2396083 -3.2141604 -3.2141405 -1.9870357 -1.9869280 -1.9842596 -1.9838168 -1.9826222 -1.9826134 -1.9818209 -1.9815638 -1.9782445 -1.9780531 -1.9780488 -1.9777331 -1.9771353 -1.9768540 -1.9768301 -1.9764483 -1.9748985 -1.9743489 -1.9731717 -1.9728107 -0.4034093 -0.2222531 -0.1488106 -0.1155330 0.1981070 0.2606917 0.3335156 0.3899006 0.3977931 0.4401275 0.4720891 0.5288022 0.5380260 0.5415326 0.5806015 0.5869161 0.6018241 0.6026700 0.6747448 0.7496064 0.8051452 0.8893167 0.9367961 0.9851411 0.9970250 1.0020040 1.1349670 1.2283680 1.3923853 1.4237385 1.4554195 1.4584642 1.4981907 1.5069455 1.5726529 1.5998565 1.6092289 1.6509475 1.6842667 1.6850323 1.7053088 1.7437371 1.7446323 1.7778779 1.9250366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15253 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251913 -5.7251825 -3.2455578 -3.2455536 -3.2396234 -3.2396076 -3.2141598 -3.2141400 -1.9870317 -1.9869240 -1.9842612 -1.9838188 -1.9826169 -1.9826081 -1.9818222 -1.9815654 -1.9782459 -1.9780547 -1.9780505 -1.9777350 -1.9771349 -1.9768539 -1.9768284 -1.9764468 -1.9748980 -1.9743488 -1.9731713 -1.9728107 -0.4032057 -0.2220872 -0.1486400 -0.1153767 0.1983294 0.2608664 0.3335408 0.3900644 0.3978440 0.4402033 0.4716991 0.5287151 0.5379330 0.5415156 0.5805869 0.5867814 0.6017267 0.6026060 0.6743625 0.7495836 0.8043849 0.8887761 0.9359429 0.9850019 0.9969547 1.0021643 1.1352377 1.2278418 1.3917352 1.4235179 1.4548994 1.4581799 1.4991406 1.5061553 1.5723089 1.5999986 1.6096660 1.6505414 1.6840645 1.6855038 1.7060994 1.7447579 1.7454141 1.7786130 1.9241863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15308 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251908 -5.7251820 -3.2455638 -3.2455596 -3.2396228 -3.2396070 -3.2141593 -3.2141394 -1.9870277 -1.9869200 -1.9842629 -1.9838207 -1.9826116 -1.9826029 -1.9818235 -1.9815670 -1.9782473 -1.9780563 -1.9780523 -1.9777369 -1.9771345 -1.9768539 -1.9768266 -1.9764454 -1.9748975 -1.9743487 -1.9731708 -1.9728107 -0.4030014 -0.2219208 -0.1484689 -0.1152199 0.1985525 0.2610417 0.3335659 0.3902285 0.3978951 0.4402792 0.4713062 0.5286268 0.5378390 0.5414986 0.5805722 0.5866467 0.6016290 0.6025419 0.6739830 0.7495610 0.8036255 0.8882337 0.9350905 0.9848655 0.9968836 1.0023245 1.1355093 1.2273133 1.3910851 1.4232822 1.4543833 1.4578913 1.5001022 1.5053644 1.5719688 1.6001415 1.6101025 1.6501395 1.6838618 1.6859693 1.7068832 1.7457835 1.7462032 1.7793574 1.9233378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15363 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251904 -5.7251816 -3.2455698 -3.2455657 -3.2396221 -3.2396064 -3.2141587 -3.2141389 -1.9870237 -1.9869161 -1.9842646 -1.9838227 -1.9826063 -1.9825976 -1.9818248 -1.9815686 -1.9782488 -1.9780579 -1.9780540 -1.9777388 -1.9771341 -1.9768538 -1.9768248 -1.9764439 -1.9748970 -1.9743486 -1.9731703 -1.9728106 -0.4027964 -0.2217540 -0.1482972 -0.1150627 0.1987764 0.2612176 0.3335909 0.3903930 0.3979462 0.4403553 0.4709103 0.5285376 0.5377440 0.5414816 0.5805575 0.5865122 0.6015308 0.6024778 0.6736065 0.7495387 0.8028672 0.8876896 0.9342387 0.9847318 0.9968115 1.0024849 1.1357816 1.2267824 1.3904351 1.4230321 1.4538710 1.4575983 1.5010749 1.5045727 1.5716325 1.6002851 1.6105383 1.6497418 1.6836587 1.6864290 1.7076601 1.7468137 1.7469995 1.7801114 1.9224911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3417.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15419 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251899 -5.7251810 -3.2455758 -3.2455705 -3.2396210 -3.2396057 -3.2141576 -3.2141380 -1.9870183 -1.9868984 -1.9842535 -1.9838022 -1.9826004 -1.9825915 -1.9818045 -1.9815350 -1.9782390 -1.9780556 -1.9780142 -1.9777367 -1.9771338 -1.9768536 -1.9768228 -1.9763964 -1.9748950 -1.9743448 -1.9731597 -1.9728038 -0.4025906 -0.2215863 -0.1481249 -0.1149049 0.1990010 0.2613943 0.3336159 0.3905583 0.3979974 0.4404332 0.4705123 0.5284482 0.5376498 0.5414665 0.5805460 0.5863859 0.6014453 0.6024142 0.6732330 0.7495176 0.8021099 0.8871438 0.9333880 0.9846022 0.9967388 1.0026481 1.1360547 1.2262492 1.3897851 1.4227695 1.4533635 1.4573015 1.5020632 1.5037823 1.5713003 1.6004295 1.6109736 1.6493485 1.6834554 1.6868851 1.7084299 1.7478032 1.7478486 1.7808753 1.9216470 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2733.750 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15474 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251894 -5.7251805 -3.2455819 -3.2455766 -3.2396204 -3.2396051 -3.2141571 -3.2141375 -1.9870143 -1.9868944 -1.9842552 -1.9838041 -1.9825950 -1.9825862 -1.9818058 -1.9815366 -1.9782404 -1.9780574 -1.9780159 -1.9777387 -1.9771334 -1.9768535 -1.9768210 -1.9763951 -1.9748945 -1.9743447 -1.9731593 -1.9728037 -0.4023842 -0.2214184 -0.1479520 -0.1147466 0.1992264 0.2615713 0.3336408 0.3907234 0.3980486 0.4405098 0.4701104 0.5283567 0.5375527 0.5414495 0.5805311 0.5862516 0.6013465 0.6023498 0.6728624 0.7494957 0.8013536 0.8865964 0.9325378 0.9844739 0.9966649 1.0028085 1.1363287 1.2257137 1.3891351 1.4224917 1.4528591 1.4570000 1.5029895 1.5030567 1.5709719 1.6005747 1.6114077 1.6489593 1.6832515 1.6873338 1.7091927 1.7486129 1.7488880 1.7816484 1.9208040 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15529 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251889 -5.7251801 -3.2455880 -3.2455826 -3.2396197 -3.2396044 -3.2141565 -3.2141369 -1.9870103 -1.9868904 -1.9842569 -1.9838061 -1.9825897 -1.9825809 -1.9818072 -1.9815383 -1.9782419 -1.9780592 -1.9780175 -1.9777406 -1.9771330 -1.9768534 -1.9768193 -1.9763937 -1.9748940 -1.9743446 -1.9731589 -1.9728037 -0.4021770 -0.2212500 -0.1477785 -0.1145878 0.1994525 0.2617488 0.3336655 0.3908888 0.3980999 0.4405865 0.4697056 0.5282642 0.5374544 0.5414325 0.5805162 0.5861174 0.6012473 0.6022854 0.6724947 0.7494740 0.8005983 0.8860475 0.9316884 0.9843482 0.9965901 1.0029689 1.1366035 1.2251759 1.3884852 1.4222007 1.4523588 1.4566943 1.5021963 1.5040598 1.5706476 1.6007206 1.6118410 1.6485744 1.6830472 1.6877771 1.7099483 1.7494291 1.7499319 1.7824311 1.9199628 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2733.750 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15584 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251884 -5.7251796 -3.2455940 -3.2455887 -3.2396190 -3.2396037 -3.2141560 -3.2141364 -1.9870062 -1.9868865 -1.9842586 -1.9838081 -1.9825843 -1.9825755 -1.9818085 -1.9815399 -1.9782433 -1.9780609 -1.9780192 -1.9777425 -1.9771326 -1.9768534 -1.9768175 -1.9763924 -1.9748935 -1.9743445 -1.9731584 -1.9728037 -0.4019692 -0.2210811 -0.1476045 -0.1144285 0.1996793 0.2619269 0.3336902 0.3910544 0.3981512 0.4406634 0.4692978 0.5281706 0.5373551 0.5414156 0.5805011 0.5859834 0.6011478 0.6022210 0.6721301 0.7494525 0.7998442 0.8854971 0.9308397 0.9842251 0.9965144 1.0031293 1.1368790 1.2246358 1.3878352 1.4218970 1.4518625 1.4563842 1.5014026 1.5050722 1.5703273 1.6008672 1.6122735 1.6481936 1.6828426 1.6882153 1.7106967 1.7502514 1.7509802 1.7832236 1.9191235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15639 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251880 -5.7251791 -3.2456001 -3.2455948 -3.2396184 -3.2396031 -3.2141554 -3.2141359 -1.9870022 -1.9868825 -1.9842603 -1.9838101 -1.9825789 -1.9825702 -1.9818098 -1.9815416 -1.9782448 -1.9780627 -1.9780208 -1.9777445 -1.9771323 -1.9768533 -1.9768157 -1.9763910 -1.9748930 -1.9743444 -1.9731580 -1.9728037 -0.4017606 -0.2209117 -0.1474299 -0.1142686 0.1999069 0.2621055 0.3337149 0.3912204 0.3982026 0.4407405 0.4688870 0.5280759 0.5372547 0.5413987 0.5804860 0.5858495 0.6010479 0.6021565 0.6717684 0.7494312 0.7990911 0.8849452 0.9299919 0.9841045 0.9964377 1.0032898 1.1371554 1.2240935 1.3871852 1.4215811 1.4513702 1.4560699 1.5006087 1.5060933 1.5700111 1.6010146 1.6127050 1.6478171 1.6826377 1.6886485 1.7114378 1.7510797 1.7520329 1.7840258 1.9182860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6150.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3154.327 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15694 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251875 -5.7251787 -3.2456063 -3.2456009 -3.2396177 -3.2396024 -3.2141549 -3.2141353 -1.9869981 -1.9868785 -1.9842620 -1.9838121 -1.9825735 -1.9825648 -1.9818111 -1.9815432 -1.9782462 -1.9780645 -1.9780224 -1.9777464 -1.9771319 -1.9768532 -1.9768139 -1.9763896 -1.9748925 -1.9743443 -1.9731575 -1.9728037 -0.4015514 -0.2207417 -0.1472548 -0.1141083 0.2001352 0.2622847 0.3337394 0.3913867 0.3982541 0.4408179 0.4684733 0.5279801 0.5371531 0.5413818 0.5804708 0.5857158 0.6009477 0.6020919 0.6714096 0.7494102 0.7983391 0.8843919 0.9291450 0.9839863 0.9963601 1.0034502 1.1374325 1.2235489 1.3865353 1.4212532 1.4508819 1.4557514 1.4998145 1.5071227 1.5696990 1.6011628 1.6131356 1.6474447 1.6824325 1.6890768 1.7121716 1.7519136 1.7530898 1.7848377 1.9174505 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7688.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15749 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251870 -5.7251782 -3.2456124 -3.2456071 -3.2396170 -3.2396018 -3.2141543 -3.2141348 -1.9869941 -1.9868745 -1.9842638 -1.9838141 -1.9825681 -1.9825594 -1.9818125 -1.9815449 -1.9782477 -1.9780663 -1.9780241 -1.9777484 -1.9771315 -1.9768532 -1.9768121 -1.9763883 -1.9748920 -1.9743442 -1.9731571 -1.9728036 -0.4013414 -0.2205713 -0.1470790 -0.1139474 0.2003643 0.2624644 0.3337638 0.3915533 0.3983056 0.4408954 0.4680565 0.5278831 0.5370505 0.5413649 0.5804556 0.5855823 0.6008471 0.6020274 0.6710539 0.7493893 0.7975883 0.8838373 0.9282988 0.9838706 0.9962815 1.0036106 1.1377105 1.2230021 1.3858853 1.4209138 1.4503978 1.4554287 1.4990202 1.5081599 1.5693910 1.6013117 1.6135653 1.6470765 1.6822270 1.6895003 1.7128981 1.7527529 1.7541510 1.7856594 1.9166168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15804 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251865 -5.7251777 -3.2456185 -3.2456132 -3.2396164 -3.2396011 -3.2141538 -3.2141342 -1.9869900 -1.9868705 -1.9842655 -1.9838161 -1.9825627 -1.9825540 -1.9818138 -1.9815466 -1.9782492 -1.9780681 -1.9780257 -1.9777503 -1.9771311 -1.9768531 -1.9768102 -1.9763869 -1.9748915 -1.9743441 -1.9731566 -1.9728036 -0.4011307 -0.2204004 -0.1469027 -0.1137861 0.2005941 0.2626446 0.3337882 0.3917202 0.3983571 0.4409731 0.4676368 0.5277850 0.5369467 0.5413480 0.5804403 0.5854489 0.6007461 0.6019628 0.6707011 0.7493686 0.7968387 0.8832814 0.9274535 0.9837573 0.9962020 1.0037711 1.1379892 1.2224531 1.3852353 1.4205632 1.4499177 1.4551017 1.4982257 1.5092047 1.5690871 1.6014614 1.6139941 1.6467126 1.6820213 1.6899193 1.7136172 1.7535974 1.7552163 1.7864910 1.9157851 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15859 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251860 -5.7251772 -3.2456247 -3.2456194 -3.2396157 -3.2396005 -3.2141532 -3.2141337 -1.9869859 -1.9868665 -1.9842672 -1.9838181 -1.9825573 -1.9825486 -1.9818151 -1.9815482 -1.9782506 -1.9780698 -1.9780274 -1.9777523 -1.9771307 -1.9768530 -1.9768084 -1.9763855 -1.9748910 -1.9743440 -1.9731562 -1.9728036 -0.4009193 -0.2202289 -0.1467258 -0.1136242 0.2008246 0.2628254 0.3338124 0.3918874 0.3984087 0.4410510 0.4672142 0.5276858 0.5368418 0.5413311 0.5804249 0.5853157 0.6006448 0.6018982 0.6703513 0.7493480 0.7960902 0.8827242 0.9266090 0.9836463 0.9961216 1.0039315 1.1382688 1.2219019 1.3845853 1.4202018 1.4494418 1.4547706 1.4974313 1.5102565 1.5687873 1.6016118 1.6144219 1.6463528 1.6818154 1.6903338 1.7143288 1.7544469 1.7562857 1.7873323 1.9149553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 675 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) 96 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5125.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2929.018 Mflops Seclr4(Backtransform (CPU)) : 0.010 831.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15914 MATRIX SIZE 675 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251855 -5.7251768 -3.2456309 -3.2456256 -3.2396150 -3.2395998 -3.2141526 -3.2141331 -1.9869818 -1.9868624 -1.9842690 -1.9838202 -1.9825518 -1.9825432 -1.9818165 -1.9815499 -1.9782521 -1.9780716 -1.9780290 -1.9777542 -1.9771304 -1.9768530 -1.9768066 -1.9763841 -1.9748905 -1.9743439 -1.9731557 -1.9728036 -0.4007072 -0.2200570 -0.1465484 -0.1134618 0.2010559 0.2630068 0.3338366 0.3920549 0.3984604 0.4411291 0.4667886 0.5275855 0.5367357 0.5413143 0.5804094 0.5851827 0.6005432 0.6018336 0.6700045 0.7493277 0.7953429 0.8821659 0.9257654 0.9835376 0.9960401 1.0040919 1.1385491 1.2213486 1.3839352 1.4198299 1.4489699 1.4544352 1.4966368 1.5113151 1.5684917 1.6017630 1.6148487 1.6459971 1.6816093 1.6907440 1.7150330 1.7553011 1.7573592 1.7881834 1.9141275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.15969 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251851 -5.7251763 -3.2456373 -3.2456318 -3.2396144 -3.2395994 -3.2141522 -3.2141326 -1.9869778 -1.9868587 -1.9842766 -1.9838368 -1.9825468 -1.9825407 -1.9818376 -1.9815845 -1.9782587 -1.9780787 -1.9780328 -1.9777687 -1.9771441 -1.9768647 -1.9768071 -1.9763886 -1.9748919 -1.9743598 -1.9731553 -1.9728036 -0.4004944 -0.2198845 -0.1463704 -0.1132989 0.2012879 0.2631885 0.3338573 0.3922225 0.3985121 0.4412068 0.4663596 0.5274833 0.5366285 0.5412939 0.5803927 0.5850500 0.6004408 0.6017688 0.6696604 0.7493074 0.7945967 0.8816064 0.9249197 0.9834311 0.9959562 1.0042520 1.1388303 1.2207931 1.3832840 1.4194478 1.4485018 1.4540937 1.4958424 1.5123800 1.5682001 1.6019149 1.6152740 1.6456455 1.6814028 1.6911500 1.7157285 1.7561595 1.7584365 1.7890439 1.9133014 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16024 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251847 -5.7251758 -3.2456435 -3.2456380 -3.2396137 -3.2395987 -3.2141516 -3.2141321 -1.9869737 -1.9868547 -1.9842784 -1.9838389 -1.9825414 -1.9825352 -1.9818390 -1.9815862 -1.9782601 -1.9780805 -1.9780345 -1.9777707 -1.9771437 -1.9768647 -1.9768053 -1.9763872 -1.9748914 -1.9743597 -1.9731548 -1.9728036 -0.4002809 -0.2197116 -0.1461918 -0.1131355 0.2015207 0.2633710 0.3338812 0.3923905 0.3985638 0.4412853 0.4659280 0.5273806 0.5365201 0.5412771 0.5803771 0.5849174 0.6003384 0.6017042 0.6693196 0.7492874 0.7938518 0.8810459 0.9240778 0.9833269 0.9958728 1.0044124 1.1391122 1.2202355 1.3826339 1.4190559 1.4480383 1.4537501 1.4950482 1.5134510 1.5679129 1.6020676 1.6156988 1.6452981 1.6811965 1.6915520 1.7164178 1.7570224 1.7595178 1.7899146 1.9124775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2782.639 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16079 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251842 -5.7251753 -3.2456497 -3.2456442 -3.2396130 -3.2395981 -3.2141510 -3.2141315 -1.9869696 -1.9868506 -1.9842801 -1.9838409 -1.9825359 -1.9825298 -1.9818404 -1.9815879 -1.9782616 -1.9780823 -1.9780361 -1.9777726 -1.9771434 -1.9768646 -1.9768034 -1.9763858 -1.9748909 -1.9743597 -1.9731544 -1.9728035 -0.4000667 -0.2195381 -0.1460126 -0.1129717 0.2017542 0.2635539 0.3339051 0.3925588 0.3986156 0.4413640 0.4654935 0.5272768 0.5364105 0.5412603 0.5803614 0.5847850 0.6002357 0.6016397 0.6689817 0.7492675 0.7931082 0.8804843 0.9232369 0.9832248 0.9957885 1.0045726 1.1393949 1.2196758 1.3819837 1.4186544 1.4475790 1.4534023 1.4942541 1.5145276 1.5676299 1.6022210 1.6161227 1.6449549 1.6809901 1.6919500 1.7170996 1.7578893 1.7606029 1.7907951 1.9116556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16134 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251837 -5.7251748 -3.2456560 -3.2456504 -3.2396124 -3.2395974 -3.2141505 -3.2141310 -1.9869654 -1.9868466 -1.9842819 -1.9838429 -1.9825304 -1.9825244 -1.9818417 -1.9815896 -1.9782631 -1.9780841 -1.9780378 -1.9777746 -1.9771430 -1.9768646 -1.9768016 -1.9763844 -1.9748904 -1.9743596 -1.9731539 -1.9728035 -0.3998517 -0.2193642 -0.1458329 -0.1128073 0.2019884 0.2637374 0.3339289 0.3927273 0.3986675 0.4414428 0.4650560 0.5271717 0.5362997 0.5412436 0.5803457 0.5846529 0.6001326 0.6015752 0.6686469 0.7492479 0.7923659 0.8799217 0.9223969 0.9831248 0.9957031 1.0047328 1.1396784 1.2191140 1.3813335 1.4182437 1.4471238 1.4530505 1.4934603 1.5156096 1.5673511 1.6023751 1.6165455 1.6446158 1.6807836 1.6923443 1.7177740 1.7587600 1.7616918 1.7916854 1.9108357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16189 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251832 -5.7251744 -3.2456622 -3.2456567 -3.2396117 -3.2395967 -3.2141499 -3.2141304 -1.9869613 -1.9868425 -1.9842836 -1.9838450 -1.9825249 -1.9825189 -1.9818431 -1.9815913 -1.9782646 -1.9780859 -1.9780395 -1.9777766 -1.9771427 -1.9768646 -1.9767997 -1.9763830 -1.9748899 -1.9743596 -1.9731535 -1.9728035 -0.3996361 -0.2191898 -0.1456526 -0.1126424 0.2022233 0.2639215 0.3339525 0.3928961 0.3987193 0.4415219 0.4646156 0.5270655 0.5361878 0.5412269 0.5803299 0.5845210 0.6000292 0.6015107 0.6683150 0.7492284 0.7916248 0.8793583 0.9215578 0.9830269 0.9956168 1.0048930 1.1399627 1.2185502 1.3806833 1.4178239 1.4466729 1.4526946 1.4926668 1.5166966 1.5670766 1.6025300 1.6169674 1.6442807 1.6805772 1.6927350 1.7184410 1.7596342 1.7627844 1.7925853 1.9100178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16244 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251827 -5.7251739 -3.2456685 -3.2456629 -3.2396110 -3.2395960 -3.2141493 -3.2141298 -1.9869571 -1.9868384 -1.9842854 -1.9838470 -1.9825194 -1.9825135 -1.9818445 -1.9815930 -1.9782660 -1.9780877 -1.9780411 -1.9777786 -1.9771423 -1.9768645 -1.9767979 -1.9763816 -1.9748893 -1.9743595 -1.9731530 -1.9728035 -0.3994197 -0.2190149 -0.1454717 -0.1124769 0.2024590 0.2641061 0.3339760 0.3930652 0.3987712 0.4416012 0.4641723 0.5269580 0.5360746 0.5412102 0.5803140 0.5843894 0.5999254 0.6014463 0.6679861 0.7492090 0.7908850 0.8787939 0.9207196 0.9829311 0.9955295 1.0050531 1.1402477 1.2179843 1.3800330 1.4173953 1.4462261 1.4523347 1.4918736 1.5177884 1.5668062 1.6026857 1.6173882 1.6439497 1.6803709 1.6931222 1.7191005 1.7605118 1.7638806 1.7934949 1.9092020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16300 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251822 -5.7251734 -3.2456747 -3.2456692 -3.2396103 -3.2395954 -3.2141488 -3.2141293 -1.9869530 -1.9868343 -1.9842871 -1.9838490 -1.9825139 -1.9825080 -1.9818458 -1.9815948 -1.9782675 -1.9780895 -1.9780428 -1.9777806 -1.9771420 -1.9768645 -1.9767960 -1.9763802 -1.9748888 -1.9743594 -1.9731525 -1.9728034 -0.3992027 -0.2188394 -0.1452903 -0.1123110 0.2026954 0.2642912 0.3339995 0.3932345 0.3988232 0.4416806 0.4637260 0.5268493 0.5359602 0.5411935 0.5802981 0.5842581 0.5998212 0.6013820 0.6676602 0.7491898 0.7901466 0.8782287 0.9198824 0.9828372 0.9954411 1.0052131 1.1405336 1.2174164 1.3793827 1.4169583 1.4457836 1.4519708 1.4910808 1.5188846 1.5665401 1.6028421 1.6178080 1.6436229 1.6801646 1.6935059 1.7197527 1.7613925 1.7649804 1.7944142 1.9083882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16355 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251817 -5.7251729 -3.2456810 -3.2456755 -3.2396096 -3.2395947 -3.2141482 -3.2141287 -1.9869488 -1.9868302 -1.9842889 -1.9838511 -1.9825083 -1.9825025 -1.9818472 -1.9815965 -1.9782690 -1.9780913 -1.9780445 -1.9777826 -1.9771416 -1.9768644 -1.9767941 -1.9763788 -1.9748883 -1.9743594 -1.9731521 -1.9728034 -0.3989849 -0.2186635 -0.1451083 -0.1121446 0.2029326 0.2644768 0.3340228 0.3934040 0.3988752 0.4417603 0.4632768 0.5267395 0.5358446 0.5411768 0.5802821 0.5841270 0.5997167 0.6013177 0.6673373 0.7491708 0.7894095 0.8776626 0.9190461 0.9827453 0.9953518 1.0053730 1.1408202 1.2168466 1.3787323 1.4165129 1.4453453 1.4516029 1.4902884 1.5199849 1.5662782 1.6029992 1.6182268 1.6433000 1.6799585 1.6938864 1.7203975 1.7622761 1.7660838 1.7953430 1.9075765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2782.639 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16410 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251812 -5.7251724 -3.2456873 -3.2456818 -3.2396089 -3.2395940 -3.2141476 -3.2141282 -1.9869446 -1.9868261 -1.9842906 -1.9838531 -1.9825028 -1.9824970 -1.9818486 -1.9815982 -1.9782705 -1.9780931 -1.9780462 -1.9777846 -1.9771413 -1.9768644 -1.9767923 -1.9763774 -1.9748878 -1.9743593 -1.9731516 -1.9728034 -0.3987664 -0.2184871 -0.1449257 -0.1119777 0.2031705 0.2646630 0.3340460 0.3935738 0.3989272 0.4418401 0.4628247 0.5266283 0.5357277 0.5411602 0.5802660 0.5839961 0.5996118 0.6012535 0.6670173 0.7491518 0.7886737 0.8770959 0.9182108 0.9826554 0.9952614 1.0055329 1.1411076 1.2162747 1.3780819 1.4160595 1.4449112 1.4512310 1.4894965 1.5210892 1.5660206 1.6031570 1.6186446 1.6429812 1.6797526 1.6942638 1.7210350 1.7631623 1.7671905 1.7962814 1.9067669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2782.639 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16465 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251807 -5.7251719 -3.2456936 -3.2456881 -3.2396083 -3.2395934 -3.2141470 -3.2141276 -1.9869404 -1.9868220 -1.9842924 -1.9838552 -1.9824972 -1.9824915 -1.9818500 -1.9815999 -1.9782720 -1.9780949 -1.9780479 -1.9777866 -1.9771409 -1.9768644 -1.9767904 -1.9763759 -1.9748873 -1.9743593 -1.9731511 -1.9728034 -0.3985473 -0.2183103 -0.1447426 -0.1118103 0.2034091 0.2648497 0.3340691 0.3937438 0.3989793 0.4419201 0.4623697 0.5265160 0.5356095 0.5411436 0.5802499 0.5838656 0.5995066 0.6011894 0.6667003 0.7491331 0.7879393 0.8765284 0.9173765 0.9825673 0.9951700 1.0056926 1.1413958 1.2157009 1.3774315 1.4155982 1.4444813 1.4508552 1.4887051 1.5221970 1.5657672 1.6033156 1.6190613 1.6426664 1.6795469 1.6946380 1.7216653 1.7640510 1.7683007 1.7972292 1.9059593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16520 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251802 -5.7251714 -3.2456999 -3.2456944 -3.2396076 -3.2395927 -3.2141465 -3.2141271 -1.9869362 -1.9868179 -1.9842941 -1.9838573 -1.9824916 -1.9824860 -1.9818513 -1.9816017 -1.9782735 -1.9780968 -1.9780495 -1.9777886 -1.9771406 -1.9768643 -1.9767885 -1.9763745 -1.9748868 -1.9743592 -1.9731507 -1.9728033 -0.3983274 -0.2181329 -0.1445589 -0.1116424 0.2036484 0.2650369 0.3340921 0.3939141 0.3990314 0.4420003 0.4619117 0.5264024 0.5354901 0.5411270 0.5802337 0.5837354 0.5994009 0.6011255 0.6663863 0.7491145 0.7872064 0.8759603 0.9165432 0.9824810 0.9950775 1.0058522 1.1416847 1.2151252 1.3767810 1.4151293 1.4440557 1.4504755 1.4879143 1.5233082 1.5655180 1.6034749 1.6194771 1.6423556 1.6793415 1.6950094 1.7222883 1.7649420 1.7694142 1.7981864 1.9051539 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16575 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251797 -5.7251710 -3.2457062 -3.2457007 -3.2396069 -3.2395920 -3.2141459 -3.2141265 -1.9869320 -1.9868137 -1.9842959 -1.9838593 -1.9824861 -1.9824805 -1.9818527 -1.9816034 -1.9782750 -1.9780986 -1.9780512 -1.9777906 -1.9771402 -1.9768643 -1.9767866 -1.9763731 -1.9748863 -1.9743591 -1.9731502 -1.9728033 -0.3981068 -0.2179550 -0.1443746 -0.1114740 0.2038885 0.2652247 0.3341150 0.3940845 0.3990835 0.4420807 0.4614509 0.5262875 0.5353694 0.5411104 0.5802174 0.5836055 0.5992950 0.6010616 0.6660752 0.7490960 0.7864748 0.8753916 0.9157109 0.9823966 0.9949840 1.0060118 1.1419745 1.2145475 1.3761305 1.4146529 1.4436343 1.4500919 1.4871241 1.5244225 1.5652730 1.6036350 1.6198918 1.6420488 1.6791365 1.6953780 1.7229042 1.7658349 1.7705310 1.7991530 1.9043506 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2782.639 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16630 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251792 -5.7251705 -3.2457126 -3.2457071 -3.2396062 -3.2395913 -3.2141453 -3.2141259 -1.9869278 -1.9868096 -1.9842977 -1.9838614 -1.9824805 -1.9824749 -1.9818541 -1.9816051 -1.9782765 -1.9781004 -1.9780529 -1.9777926 -1.9771399 -1.9768642 -1.9767847 -1.9763716 -1.9748857 -1.9743591 -1.9731497 -1.9728033 -0.3978855 -0.2177767 -0.1441898 -0.1113051 0.2041293 0.2654130 0.3341378 0.3942552 0.3991357 0.4421613 0.4609871 0.5261714 0.5352474 0.5410938 0.5802011 0.5834758 0.5991886 0.6009979 0.6657671 0.7490776 0.7857447 0.8748224 0.9148796 0.9823139 0.9948895 1.0061712 1.1422649 1.2139680 1.3754800 1.4141693 1.4432172 1.4497045 1.4863345 1.5255396 1.5650322 1.6037958 1.6203055 1.6417460 1.6789319 1.6957438 1.7235129 1.7667297 1.7716509 1.8001288 1.9035494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16685 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251787 -5.7251700 -3.2457189 -3.2457134 -3.2396055 -3.2395906 -3.2141447 -3.2141254 -1.9869236 -1.9868055 -1.9842995 -1.9838635 -1.9824748 -1.9824694 -1.9818555 -1.9816069 -1.9782780 -1.9781023 -1.9780546 -1.9777946 -1.9771395 -1.9768642 -1.9767828 -1.9763702 -1.9748852 -1.9743590 -1.9731493 -1.9728033 -0.3976635 -0.2175979 -0.1440044 -0.1111357 0.2043708 0.2656018 0.3341604 0.3944261 0.3991879 0.4422421 0.4605205 0.5260540 0.5351241 0.5410773 0.5801847 0.5833466 0.5990819 0.6009343 0.6654619 0.7490594 0.7850160 0.8742526 0.9140493 0.9822329 0.9947940 1.0063305 1.1425562 1.2133866 1.3748294 1.4136786 1.4428043 1.4493133 1.4855456 1.5266593 1.5647957 1.6039573 1.6207182 1.6414471 1.6787277 1.6961070 1.7241147 1.7676262 1.7727740 1.8011138 1.9027504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2782.639 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16740 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251782 -5.7251695 -3.2457253 -3.2457198 -3.2396048 -3.2395899 -3.2141442 -3.2141248 -1.9869194 -1.9868013 -1.9843012 -1.9838655 -1.9824692 -1.9824638 -1.9818569 -1.9816086 -1.9782795 -1.9781041 -1.9780563 -1.9777966 -1.9771392 -1.9768642 -1.9767809 -1.9763688 -1.9748847 -1.9743590 -1.9731488 -1.9728032 -0.3974408 -0.2174186 -0.1438185 -0.1109658 0.2046131 0.2657911 0.3341829 0.3945972 0.3992401 0.4423231 0.4600510 0.5259353 0.5349995 0.5410608 0.5801682 0.5832176 0.5989748 0.6008708 0.6651597 0.7490413 0.7842888 0.8736823 0.9132201 0.9821536 0.9946973 1.0064896 1.1428482 1.2128033 1.3741789 1.4131810 1.4423956 1.4489184 1.4847574 1.5277814 1.5645633 1.6041195 1.6211299 1.6411522 1.6785240 1.6964678 1.7247095 1.7685240 1.7739002 1.8021078 1.9019536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16795 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251777 -5.7251690 -3.2457317 -3.2457262 -3.2396041 -3.2395893 -3.2141436 -3.2141242 -1.9869151 -1.9867971 -1.9843030 -1.9838676 -1.9824636 -1.9824583 -1.9818582 -1.9816104 -1.9782810 -1.9781059 -1.9780580 -1.9777986 -1.9771388 -1.9768641 -1.9767790 -1.9763673 -1.9748842 -1.9743589 -1.9731483 -1.9728032 -0.3972174 -0.2172388 -0.1436320 -0.1107954 0.2048560 0.2659809 0.3342053 0.3947685 0.3992923 0.4424042 0.4595786 0.5258153 0.5348736 0.5410443 0.5801517 0.5830890 0.5988674 0.6008075 0.6648604 0.7490233 0.7835630 0.8731116 0.9123919 0.9820760 0.9945996 1.0066486 1.1431410 1.2122183 1.3735283 1.4126767 1.4419912 1.4485197 1.4839700 1.5289056 1.5643351 1.6042825 1.6215406 1.6408611 1.6783209 1.6968261 1.7252974 1.7694230 1.7750294 1.8031109 1.9011590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2782.639 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16850 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251772 -5.7251685 -3.2457381 -3.2457326 -3.2396034 -3.2395886 -3.2141430 -3.2141237 -1.9869109 -1.9867930 -1.9843048 -1.9838697 -1.9824579 -1.9824527 -1.9818596 -1.9816121 -1.9782825 -1.9781078 -1.9780597 -1.9778006 -1.9771385 -1.9768641 -1.9767771 -1.9763659 -1.9748836 -1.9743588 -1.9731479 -1.9728032 -0.3969933 -0.2170585 -0.1434449 -0.1106245 0.2050997 0.2661713 0.3342276 0.3949400 0.3993446 0.4424855 0.4591034 0.5256940 0.5347463 0.5410279 0.5801351 0.5829607 0.5987595 0.6007444 0.6645640 0.7490055 0.7828388 0.8725406 0.9115648 0.9819999 0.9945008 1.0068075 1.1434346 1.2116314 1.3728778 1.4121658 1.4415910 1.4481173 1.4831834 1.5300317 1.5641111 1.6044462 1.6219502 1.6405740 1.6781184 1.6971821 1.7258784 1.7703230 1.7761616 1.8041229 1.9003665 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16905 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251767 -5.7251680 -3.2457445 -3.2457390 -3.2396027 -3.2395879 -3.2141424 -3.2141231 -1.9869066 -1.9867888 -1.9843066 -1.9838718 -1.9824523 -1.9824471 -1.9818610 -1.9816139 -1.9782840 -1.9781096 -1.9780614 -1.9778027 -1.9771381 -1.9768640 -1.9767752 -1.9763644 -1.9748831 -1.9743588 -1.9731474 -1.9728031 -0.3967685 -0.2168778 -0.1432573 -0.1104531 0.2053441 0.2663622 0.3342497 0.3951117 0.3993969 0.4425670 0.4586253 0.5255714 0.5346177 0.5410114 0.5801184 0.5828328 0.5986513 0.6006814 0.6642705 0.7489878 0.7821161 0.8719691 0.9107387 0.9819255 0.9944010 1.0069662 1.1437289 1.2110428 1.3722272 1.4116485 1.4411951 1.4477113 1.4823975 1.5311595 1.5638912 1.6046106 1.6223589 1.6402907 1.6779167 1.6975358 1.7264528 1.7712239 1.7772967 1.8051437 1.8995763 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.16960 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251762 -5.7251675 -3.2457509 -3.2457454 -3.2396020 -3.2395872 -3.2141418 -3.2141225 -1.9869024 -1.9867846 -1.9843084 -1.9838739 -1.9824466 -1.9824415 -1.9818624 -1.9816156 -1.9782855 -1.9781115 -1.9780631 -1.9778047 -1.9771377 -1.9768640 -1.9767732 -1.9763629 -1.9748826 -1.9743587 -1.9731469 -1.9728031 -0.3965430 -0.2166965 -0.1430691 -0.1102812 0.2055893 0.2665536 0.3342717 0.3952836 0.3994492 0.4426487 0.4581444 0.5254475 0.5344878 0.5409950 0.5801017 0.5827053 0.5985428 0.6006186 0.6639799 0.7489702 0.7813949 0.8713974 0.9099138 0.9818526 0.9943000 1.0071248 1.1440240 1.2104524 1.3715767 1.4111249 1.4408034 1.4473017 1.4816126 1.5322888 1.5636755 1.6047757 1.6227666 1.6400112 1.6777157 1.6978875 1.7270205 1.7721253 1.7784346 1.8061732 1.8987883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17015 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251757 -5.7251670 -3.2457573 -3.2457518 -3.2396013 -3.2395865 -3.2141412 -3.2141220 -1.9868981 -1.9867804 -1.9843101 -1.9838760 -1.9824409 -1.9824359 -1.9818638 -1.9816174 -1.9782870 -1.9781133 -1.9780648 -1.9778067 -1.9771374 -1.9768640 -1.9767713 -1.9763615 -1.9748821 -1.9743586 -1.9731464 -1.9728031 -0.3963168 -0.2165148 -0.1428803 -0.1101088 0.2058352 0.2667455 0.3342936 0.3954557 0.3995016 0.4427306 0.4576607 0.5253223 0.5343564 0.5409786 0.5800849 0.5825781 0.5984338 0.6005560 0.6636923 0.7489527 0.7806753 0.8708255 0.9090899 0.9817812 0.9941980 1.0072831 1.1443198 1.2098603 1.3709261 1.4105952 1.4404159 1.4468886 1.4808285 1.5334193 1.5634639 1.6049416 1.6231734 1.6397356 1.6775156 1.6982371 1.7275816 1.7730272 1.7795753 1.8072113 1.8980026 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17070 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251752 -5.7251665 -3.2457638 -3.2457583 -3.2396006 -3.2395858 -3.2141406 -3.2141214 -1.9868938 -1.9867762 -1.9843119 -1.9838781 -1.9824353 -1.9824303 -1.9818652 -1.9816191 -1.9782885 -1.9781152 -1.9780665 -1.9778088 -1.9771370 -1.9768639 -1.9767694 -1.9763600 -1.9748815 -1.9743586 -1.9731459 -1.9728031 -0.3960898 -0.2163327 -0.1426910 -0.1099359 0.2060817 0.2669379 0.3343153 0.3956279 0.3995540 0.4428127 0.4571742 0.5251957 0.5342237 0.5409622 0.5800681 0.5824513 0.5983245 0.6004937 0.6634075 0.7489353 0.7799573 0.8702533 0.9082671 0.9817112 0.9940949 1.0074413 1.1446164 1.2092665 1.3702756 1.4100595 1.4400327 1.4464719 1.4800453 1.5345508 1.5632564 1.6051081 1.6235791 1.6394638 1.6773164 1.6985847 1.7281363 1.7739293 1.7807187 1.8082580 1.8972191 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17126 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251747 -5.7251660 -3.2457702 -3.2457648 -3.2395999 -3.2395851 -3.2141401 -3.2141208 -1.9868895 -1.9867720 -1.9843137 -1.9838802 -1.9824296 -1.9824247 -1.9818665 -1.9816209 -1.9782900 -1.9781170 -1.9780682 -1.9778108 -1.9771367 -1.9768639 -1.9767674 -1.9763585 -1.9748810 -1.9743585 -1.9731455 -1.9728030 -0.3958622 -0.2161500 -0.1425011 -0.1097626 0.2063290 0.2671309 0.3343369 0.3958003 0.3996063 0.4428949 0.4566848 0.5250677 0.5340896 0.5409459 0.5800512 0.5823250 0.5982148 0.6004315 0.6631256 0.7489181 0.7792409 0.8696809 0.9074455 0.9816427 0.9939906 1.0075993 1.1449138 1.2086710 1.3696252 1.4095180 1.4396536 1.4460517 1.4792631 1.5356831 1.5630530 1.6052754 1.6239839 1.6391958 1.6771183 1.6989304 1.7286846 1.7748315 1.7818648 1.8093131 1.8964379 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17181 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251742 -5.7251655 -3.2457767 -3.2457712 -3.2395992 -3.2395844 -3.2141395 -3.2141203 -1.9868852 -1.9867678 -1.9843155 -1.9838823 -1.9824238 -1.9824190 -1.9818679 -1.9816226 -1.9782915 -1.9781189 -1.9780699 -1.9778128 -1.9771363 -1.9768638 -1.9767655 -1.9763570 -1.9748805 -1.9743585 -1.9731450 -1.9728030 -0.3956339 -0.2159669 -0.1423107 -0.1095887 0.2065771 0.2673243 0.3343584 0.3959728 0.3996587 0.4429773 0.4561927 0.5249384 0.5339542 0.5409296 0.5800342 0.5821990 0.5981047 0.6003696 0.6628466 0.7489009 0.7785260 0.8691084 0.9066249 0.9815756 0.9938853 1.0077572 1.1452119 1.2080738 1.3689748 1.4089707 1.4392788 1.4456280 1.4784818 1.5368161 1.5628536 1.6054434 1.6243877 1.6389315 1.6769212 1.6992743 1.7292266 1.7757335 1.7830134 1.8103764 1.8956590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 841.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17236 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251737 -5.7251650 -3.2457832 -3.2457777 -3.2395985 -3.2395837 -3.2141389 -3.2141197 -1.9868809 -1.9867636 -1.9843173 -1.9838844 -1.9824181 -1.9824134 -1.9818693 -1.9816244 -1.9782930 -1.9781207 -1.9780716 -1.9778149 -1.9771359 -1.9768638 -1.9767635 -1.9763556 -1.9748799 -1.9743584 -1.9731445 -1.9728030 -0.3954049 -0.2157833 -0.1421197 -0.1094144 0.2068258 0.2675183 0.3343797 0.3961456 0.3997112 0.4430599 0.4556978 0.5248078 0.5338173 0.5409133 0.5800171 0.5820734 0.5979943 0.6003078 0.6625704 0.7488839 0.7778128 0.8685358 0.9058055 0.9815099 0.9937788 1.0079148 1.1455108 1.2074750 1.3683245 1.4084178 1.4389082 1.4452010 1.4777016 1.5379494 1.5626583 1.6056121 1.6247905 1.6386710 1.6767253 1.6996165 1.7297624 1.7766351 1.7841646 1.8114480 1.8948824 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.926 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17291 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251732 -5.7251645 -3.2457897 -3.2457842 -3.2395977 -3.2395830 -3.2141383 -3.2141191 -1.9868766 -1.9867593 -1.9843191 -1.9838865 -1.9824124 -1.9824077 -1.9818707 -1.9816261 -1.9782946 -1.9781226 -1.9780734 -1.9778169 -1.9771356 -1.9768638 -1.9767615 -1.9763541 -1.9748794 -1.9743583 -1.9731440 -1.9728029 -0.3951752 -0.2155993 -0.1419281 -0.1092396 0.2070753 0.2677127 0.3344009 0.3963184 0.3997636 0.4431427 0.4552001 0.5246758 0.5336789 0.5408970 0.5800001 0.5819483 0.5978834 0.6002464 0.6622970 0.7488669 0.7771013 0.8679631 0.9049873 0.9814455 0.9936712 1.0080722 1.1458104 1.2068746 1.3676742 1.4078594 1.4385417 1.4447706 1.4769224 1.5390830 1.5624670 1.6057815 1.6251924 1.6384142 1.6765306 1.6999571 1.7302921 1.7775363 1.7853183 1.8125276 1.8941082 1.9998734 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17346 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251726 -5.7251640 -3.2457962 -3.2457907 -3.2395970 -3.2395823 -3.2141377 -3.2141185 -1.9868723 -1.9867551 -1.9843209 -1.9838886 -1.9824066 -1.9824021 -1.9818721 -1.9816279 -1.9782961 -1.9781245 -1.9780751 -1.9778190 -1.9771352 -1.9768637 -1.9767596 -1.9763526 -1.9748788 -1.9743583 -1.9731435 -1.9728029 -0.3949447 -0.2154148 -0.1417360 -0.1090642 0.2073255 0.2679077 0.3344220 0.3964914 0.3998161 0.4432257 0.4546997 0.5245423 0.5335392 0.5408807 0.5799829 0.5818236 0.5977722 0.6001852 0.6620265 0.7488501 0.7763914 0.8673904 0.9041702 0.9813824 0.9935625 1.0082294 1.1461107 1.2062726 1.3670240 1.4072957 1.4381795 1.4443369 1.4761442 1.5402165 1.5622798 1.6059517 1.6255933 1.6381611 1.6763374 1.7002960 1.7308159 1.7784367 1.7864744 1.8136152 1.8933363 1.9993655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17401 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251721 -5.7251635 -3.2458027 -3.2457972 -3.2395963 -3.2395816 -3.2141371 -3.2141180 -1.9868680 -1.9867509 -1.9843227 -1.9838907 -1.9824009 -1.9823964 -1.9818735 -1.9816297 -1.9782976 -1.9781263 -1.9780768 -1.9778210 -1.9771348 -1.9768637 -1.9767576 -1.9763511 -1.9748783 -1.9743582 -1.9731430 -1.9728029 -0.3947136 -0.2152298 -0.1415434 -0.1088884 0.2075764 0.2681031 0.3344429 0.3966646 0.3998685 0.4433088 0.4541965 0.5244075 0.5333980 0.5408645 0.5799657 0.5816993 0.5976606 0.6001242 0.6617588 0.7488333 0.7756832 0.8668177 0.9033543 0.9813205 0.9934526 1.0083864 1.1464118 1.2056690 1.3663740 1.4067267 1.4378214 1.4439000 1.4753671 1.5413498 1.5620965 1.6061225 1.6259933 1.6379116 1.6761456 1.7006335 1.7313337 1.7793362 1.7876328 1.8147106 1.8925668 1.9988572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2782.639 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17456 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251716 -5.7251630 -3.2458092 -3.2458038 -3.2395956 -3.2395809 -3.2141365 -3.2141174 -1.9868636 -1.9867466 -1.9843245 -1.9838928 -1.9823951 -1.9823907 -1.9818749 -1.9816314 -1.9782991 -1.9781282 -1.9780785 -1.9778231 -1.9771345 -1.9768637 -1.9767556 -1.9763496 -1.9748777 -1.9743581 -1.9731425 -1.9728028 -0.3944818 -0.2150444 -0.1413502 -0.1087121 0.2078280 0.2682991 0.3344637 0.3968378 0.3999210 0.4433921 0.4536906 0.5242713 0.5332554 0.5408483 0.5799484 0.5815755 0.5975486 0.6000635 0.6614939 0.7488167 0.7749767 0.8662451 0.9025395 0.9812599 0.9933415 1.0085431 1.1467137 1.2050639 1.3657240 1.4061525 1.4374675 1.4434598 1.4745912 1.5424827 1.5619171 1.6062940 1.6263924 1.6376658 1.6759553 1.7009694 1.7318458 1.7802347 1.7887936 1.8158138 1.8917996 1.9983486 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 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) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.926 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17511 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251711 -5.7251625 -3.2458157 -3.2458103 -3.2395949 -3.2395802 -3.2141359 -3.2141168 -1.9868593 -1.9867424 -1.9843263 -1.9838949 -1.9823893 -1.9823850 -1.9818762 -1.9816332 -1.9783007 -1.9781301 -1.9780802 -1.9778251 -1.9771341 -1.9768636 -1.9767536 -1.9763481 -1.9748772 -1.9743581 -1.9731420 -1.9728028 -0.3942493 -0.2148585 -0.1411564 -0.1085354 0.2080803 0.2684956 0.3344843 0.3970112 0.3999735 0.4434756 0.4531820 0.5241337 0.5331113 0.5408321 0.5799311 0.5814521 0.5974362 0.6000031 0.6612318 0.7488001 0.7742719 0.8656725 0.9017260 0.9812005 0.9932293 1.0086996 1.1470163 1.2044573 1.3650742 1.4055733 1.4371177 1.4430165 1.4738164 1.5436149 1.5617416 1.6064663 1.6267906 1.6374236 1.6757667 1.7013040 1.7323522 1.7811319 1.7899566 1.8169246 1.8910348 1.9978398 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17566 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251706 -5.7251620 -3.2458223 -3.2458159 -3.2395942 -3.2395795 -3.2141353 -3.2141162 -1.9868549 -1.9867381 -1.9843282 -1.9838922 -1.9823836 -1.9823120 -1.9818775 -1.9816350 -1.9783022 -1.9781319 -1.9780773 -1.9778029 -1.9771337 -1.9768635 -1.9767514 -1.9763466 -1.9748767 -1.9743570 -1.9731415 -1.9728021 -0.3940161 -0.2146721 -0.1409618 -0.1083581 0.2083335 0.2686927 0.3345059 0.3971847 0.4000260 0.4435593 0.4526753 0.5239947 0.5329657 0.5408200 0.5799137 0.5813292 0.5973260 0.5999437 0.6609802 0.7487837 0.7735689 0.8651001 0.9009137 0.9811423 0.9931160 1.0088568 1.1473196 1.2038492 1.3644245 1.4049901 1.4367720 1.4425705 1.4730427 1.5447463 1.5615703 1.6066392 1.6271878 1.6371867 1.6755800 1.7016438 1.7328530 1.7820298 1.7911217 1.8180429 1.8902729 1.9973350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17621 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251701 -5.7251615 -3.2458288 -3.2458224 -3.2395935 -3.2395788 -3.2141347 -3.2141156 -1.9868506 -1.9867338 -1.9843300 -1.9838944 -1.9823778 -1.9823064 -1.9818789 -1.9816368 -1.9783037 -1.9781338 -1.9780790 -1.9778051 -1.9771333 -1.9768634 -1.9767494 -1.9763450 -1.9748761 -1.9743570 -1.9731411 -1.9728021 -0.3937821 -0.2144853 -0.1407670 -0.1081803 0.2085873 0.2688902 0.3345263 0.3973584 0.4000785 0.4436431 0.4521613 0.5238543 0.5328187 0.5408038 0.5798962 0.5812068 0.5972129 0.5998839 0.6607237 0.7487673 0.7728676 0.8645279 0.9001025 0.9810852 0.9930015 1.0090128 1.1476236 1.2032396 1.3637749 1.4044011 1.4364305 1.4421209 1.4722703 1.5458766 1.5614026 1.6068129 1.6275842 1.6369516 1.6753951 1.7019758 1.7333483 1.7829240 1.7922890 1.8191686 1.8895130 1.9968257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17676 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251696 -5.7251610 -3.2458354 -3.2458290 -3.2395927 -3.2395781 -3.2141341 -3.2141151 -1.9868462 -1.9867295 -1.9843318 -1.9838965 -1.9823720 -1.9823008 -1.9818803 -1.9816385 -1.9783052 -1.9781357 -1.9780808 -1.9778072 -1.9771330 -1.9768634 -1.9767474 -1.9763435 -1.9748756 -1.9743569 -1.9731406 -1.9728020 -0.3935475 -0.2142980 -0.1405715 -0.1080021 0.2088417 0.2690881 0.3345464 0.3975321 0.4001310 0.4437272 0.4516446 0.5237124 0.5326702 0.5407877 0.5798787 0.5810848 0.5970993 0.5998244 0.6604699 0.7487511 0.7721681 0.8639558 0.8992926 0.9810293 0.9928858 1.0091685 1.1479284 1.2026285 1.3631255 1.4038073 1.4360931 1.4416683 1.4714990 1.5470057 1.5612388 1.6069872 1.6279796 1.6367200 1.6752121 1.7023065 1.7338383 1.7838164 1.7934583 1.8203016 1.8887555 1.9963163 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2585.739 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17731 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251690 -5.7251605 -3.2458420 -3.2458356 -3.2395920 -3.2395773 -3.2141335 -3.2141145 -1.9868418 -1.9867252 -1.9843336 -1.9838987 -1.9823661 -1.9822952 -1.9818817 -1.9816403 -1.9783068 -1.9781376 -1.9780825 -1.9778094 -1.9771326 -1.9768634 -1.9767454 -1.9763420 -1.9748750 -1.9743569 -1.9731401 -1.9728020 -0.3933122 -0.2141102 -0.1403756 -0.1078234 0.2090969 0.2692865 0.3345664 0.3977059 0.4001835 0.4438114 0.4511253 0.5235691 0.5325201 0.5407715 0.5798611 0.5809634 0.5969854 0.5997652 0.6602188 0.7487349 0.7714704 0.8633840 0.8984839 0.9809744 0.9927689 1.0093239 1.1482340 1.2020160 1.3624764 1.4032089 1.4357598 1.4412128 1.4707290 1.5481333 1.5610787 1.6071623 1.6283742 1.6364920 1.6750313 1.7026361 1.7343229 1.7847069 1.7946297 1.8214417 1.8880006 1.9958068 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17786 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251685 -5.7251600 -3.2458486 -3.2458422 -3.2395913 -3.2395766 -3.2141329 -3.2141139 -1.9868375 -1.9867210 -1.9843354 -1.9839008 -1.9823603 -1.9822896 -1.9818830 -1.9816421 -1.9783083 -1.9781395 -1.9780842 -1.9778116 -1.9771322 -1.9768633 -1.9767434 -1.9763405 -1.9748745 -1.9743568 -1.9731396 -1.9728019 -0.3930762 -0.2139220 -0.1401790 -0.1076442 0.2093528 0.2694854 0.3345863 0.3978798 0.4002360 0.4438957 0.4506033 0.5234243 0.5323686 0.5407554 0.5798435 0.5808424 0.5968710 0.5997064 0.6599704 0.7487188 0.7707745 0.8628124 0.8976765 0.9809206 0.9926508 1.0094791 1.1485403 1.2014022 1.3618274 1.4026058 1.4354306 1.4407543 1.4699603 1.5492592 1.5609225 1.6073380 1.6287678 1.6362674 1.6748528 1.7029646 1.7348025 1.7855952 1.7958029 1.8225889 1.8872481 1.9952973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17841 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251680 -5.7251594 -3.2458552 -3.2458488 -3.2395906 -3.2395759 -3.2141323 -3.2141133 -1.9868331 -1.9867167 -1.9843372 -1.9839030 -1.9823545 -1.9822840 -1.9818844 -1.9816439 -1.9783099 -1.9781414 -1.9780860 -1.9778137 -1.9771318 -1.9768633 -1.9767414 -1.9763389 -1.9748739 -1.9743567 -1.9731391 -1.9728019 -0.3928395 -0.2137334 -0.1399820 -0.1074645 0.2096094 0.2696849 0.3346060 0.3980538 0.4002885 0.4439803 0.4500787 0.5232781 0.5322156 0.5407394 0.5798258 0.5807219 0.5967563 0.5996479 0.6597248 0.7487028 0.7700804 0.8622412 0.8968703 0.9808677 0.9925315 1.0096340 1.1488473 1.2007869 1.3611786 1.4019983 1.4351054 1.4402929 1.4691928 1.5503833 1.5607699 1.6075145 1.6291606 1.6360462 1.6746766 1.7032920 1.7352769 1.7864812 1.7969781 1.8237430 1.8864981 1.9947878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17896 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251675 -5.7251589 -3.2458618 -3.2458554 -3.2395899 -3.2395752 -3.2141317 -3.2141127 -1.9868287 -1.9867124 -1.9843391 -1.9839051 -1.9823486 -1.9822783 -1.9818858 -1.9816456 -1.9783114 -1.9781433 -1.9780877 -1.9778159 -1.9771315 -1.9768632 -1.9767394 -1.9763374 -1.9748733 -1.9743567 -1.9731386 -1.9728019 -0.3926021 -0.2135443 -0.1397843 -0.1072843 0.2098667 0.2698847 0.3346255 0.3982279 0.4003410 0.4440650 0.4495515 0.5231304 0.5320610 0.5407233 0.5798080 0.5806020 0.5966412 0.5995898 0.6594819 0.7486868 0.7693881 0.8616703 0.8960654 0.9808159 0.9924110 1.0097886 1.1491550 1.2001703 1.3605300 1.4013863 1.4347842 1.4398287 1.4684267 1.5515051 1.5606211 1.6076916 1.6295525 1.6358285 1.6745030 1.7036184 1.7357464 1.7873648 1.7981550 1.8249040 1.8857506 1.9942783 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.17952 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251670 -5.7251584 -3.2458684 -3.2458621 -3.2395891 -3.2395745 -3.2141311 -3.2141121 -1.9868243 -1.9867080 -1.9843409 -1.9839073 -1.9823428 -1.9822727 -1.9818872 -1.9816474 -1.9783129 -1.9781451 -1.9780895 -1.9778181 -1.9771311 -1.9768632 -1.9767374 -1.9763359 -1.9748728 -1.9743566 -1.9731381 -1.9728018 -0.3923640 -0.2133547 -0.1395862 -0.1071037 0.2101247 0.2700851 0.3346449 0.3984020 0.4003935 0.4441499 0.4490217 0.5229812 0.5319049 0.5407073 0.5797902 0.5804825 0.5965257 0.5995320 0.6592416 0.7486710 0.7686977 0.8610997 0.8952618 0.9807651 0.9922893 1.0099428 1.1494635 1.1995524 1.3598817 1.4007700 1.4344671 1.4393617 1.4676619 1.5526247 1.5604759 1.6078695 1.6299436 1.6356141 1.6743320 1.7039438 1.7362111 1.7882457 1.7993337 1.8260716 1.8850057 1.9937689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18007 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251664 -5.7251579 -3.2458751 -3.2458687 -3.2395884 -3.2395738 -3.2141305 -3.2141115 -1.9868199 -1.9867037 -1.9843427 -1.9839095 -1.9823369 -1.9822671 -1.9818885 -1.9816492 -1.9783145 -1.9781470 -1.9780912 -1.9778202 -1.9771307 -1.9768632 -1.9767353 -1.9763343 -1.9748722 -1.9743566 -1.9731375 -1.9728018 -0.3921252 -0.2131647 -0.1393874 -0.1069226 0.2103834 0.2702860 0.3346641 0.3985762 0.4004460 0.4442349 0.4484893 0.5228306 0.5317472 0.5406913 0.5797723 0.5803636 0.5964097 0.5994745 0.6590040 0.7486552 0.7680092 0.8605296 0.8944595 0.9807152 0.9921663 1.0100968 1.1497726 1.1989331 1.3592337 1.4001495 1.4341541 1.4388920 1.4668984 1.5537417 1.5603344 1.6080480 1.6303338 1.6354031 1.6741638 1.7042684 1.7366710 1.7891238 1.8005141 1.8272458 1.8842633 1.9932596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18062 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251659 -5.7251574 -3.2458817 -3.2458754 -3.2395877 -3.2395731 -3.2141299 -3.2141109 -1.9868155 -1.9866994 -1.9843445 -1.9839116 -1.9823310 -1.9822614 -1.9818899 -1.9816510 -1.9783160 -1.9781489 -1.9780930 -1.9778224 -1.9771303 -1.9768631 -1.9767333 -1.9763328 -1.9748717 -1.9743565 -1.9731370 -1.9728018 -0.3918857 -0.2129743 -0.1391882 -0.1067410 0.2106428 0.2704873 0.3346832 0.3987505 0.4004986 0.4443202 0.4479544 0.5226784 0.5315880 0.5406753 0.5797544 0.5802452 0.5962934 0.5994175 0.6587690 0.7486395 0.7673226 0.8599598 0.8936584 0.9806662 0.9920421 1.0102504 1.1500826 1.1983126 1.3585860 1.3995248 1.4338450 1.4384196 1.4661363 1.5548559 1.5601965 1.6082272 1.6307232 1.6351954 1.6739987 1.7045921 1.7371262 1.7899988 1.8016961 1.8284265 1.8835235 1.9927504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18117 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251654 -5.7251569 -3.2458884 -3.2458820 -3.2395869 -3.2395724 -3.2141293 -3.2141104 -1.9868110 -1.9866951 -1.9843464 -1.9839138 -1.9823251 -1.9822558 -1.9818913 -1.9816528 -1.9783176 -1.9781508 -1.9780947 -1.9778246 -1.9771299 -1.9768631 -1.9767313 -1.9763312 -1.9748711 -1.9743565 -1.9731365 -1.9728017 -0.3916455 -0.2127834 -0.1389883 -0.1065589 0.2109029 0.2706891 0.3347020 0.3989248 0.4005511 0.4444056 0.4474170 0.5225248 0.5314273 0.5406593 0.5797364 0.5801274 0.5961767 0.5993608 0.6585367 0.7486239 0.7666379 0.8593906 0.8928587 0.9806180 0.9919167 1.0104037 1.1503932 1.1976909 1.3579385 1.3988959 1.4335399 1.4379446 1.4653756 1.5559671 1.5600622 1.6084071 1.6311117 1.6349910 1.6738366 1.7049149 1.7375769 1.7908708 1.8028797 1.8296135 1.8827864 1.9922415 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18172 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251649 -5.7251564 -3.2458950 -3.2458887 -3.2395862 -3.2395717 -3.2141287 -3.2141098 -1.9868066 -1.9866907 -1.9843482 -1.9839160 -1.9823192 -1.9822501 -1.9818926 -1.9816546 -1.9783191 -1.9781527 -1.9780965 -1.9778267 -1.9771296 -1.9768631 -1.9767292 -1.9763297 -1.9748705 -1.9743564 -1.9731360 -1.9728017 -0.3914046 -0.2125921 -0.1387880 -0.1063764 0.2111637 0.2708914 0.3347207 0.3990991 0.4006035 0.4444911 0.4468770 0.5223697 0.5312649 0.5406434 0.5797184 0.5800101 0.5960596 0.5993045 0.6583070 0.7486084 0.7659551 0.8588218 0.8920603 0.9805708 0.9917901 1.0105567 1.1507045 1.1970678 1.3572914 1.3982630 1.4332387 1.4374670 1.4646163 1.5570750 1.5599314 1.6085877 1.6314994 1.6347898 1.6736779 1.7052370 1.7380231 1.7917394 1.8040648 1.8308068 1.8820518 1.9917328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18227 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251643 -5.7251559 -3.2459017 -3.2458954 -3.2395855 -3.2395709 -3.2141281 -3.2141092 -1.9868022 -1.9866864 -1.9843501 -1.9839182 -1.9823133 -1.9822444 -1.9818940 -1.9816564 -1.9783207 -1.9781546 -1.9780982 -1.9778289 -1.9771292 -1.9768630 -1.9767272 -1.9763281 -1.9748700 -1.9743563 -1.9731355 -1.9728016 -0.3911631 -0.2124003 -0.1385871 -0.1061933 0.2114253 0.2710941 0.3347393 0.3992735 0.4006560 0.4445769 0.4463345 0.5222130 0.5311010 0.5406275 0.5797003 0.5798934 0.5959421 0.5992486 0.6580798 0.7485929 0.7652742 0.8582536 0.8912632 0.9805243 0.9916622 1.0107093 1.1510166 1.1964436 1.3566446 1.3976262 1.4329415 1.4369869 1.4638584 1.5581794 1.5598041 1.6087690 1.6318863 1.6345919 1.6735226 1.7055583 1.7384650 1.7926045 1.8052513 1.8320062 1.8813199 1.9912243 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2585.739 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18282 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251638 -5.7251553 -3.2459084 -3.2459021 -3.2395847 -3.2395702 -3.2141275 -3.2141086 -1.9867977 -1.9866820 -1.9843519 -1.9839203 -1.9823074 -1.9822388 -1.9818953 -1.9816582 -1.9783222 -1.9781565 -1.9781000 -1.9778311 -1.9771288 -1.9768630 -1.9767251 -1.9763265 -1.9748694 -1.9743563 -1.9731350 -1.9728016 -0.3909208 -0.2122081 -0.1383856 -0.1060098 0.2116875 0.2712973 0.3347576 0.3994479 0.4007085 0.4446628 0.4457896 0.5220549 0.5309355 0.5406116 0.5796821 0.5797772 0.5958241 0.5991932 0.6578553 0.7485776 0.7645953 0.8576860 0.8904674 0.9804787 0.9915330 1.0108616 1.1513294 1.1958182 1.3559982 1.3969854 1.4326482 1.4365043 1.4631020 1.5592800 1.5596803 1.6089509 1.6322723 1.6343971 1.6733710 1.7058789 1.7389026 1.7934659 1.8064392 1.8332117 1.8805907 1.9907161 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18337 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251633 -5.7251548 -3.2459151 -3.2459088 -3.2395840 -3.2395695 -3.2141269 -3.2141080 -1.9867933 -1.9866777 -1.9843537 -1.9839225 -1.9823015 -1.9822331 -1.9818967 -1.9816599 -1.9783238 -1.9781585 -1.9781017 -1.9778333 -1.9771284 -1.9768629 -1.9767231 -1.9763250 -1.9748688 -1.9743562 -1.9731345 -1.9728016 -0.3906778 -0.2120154 -0.1381836 -0.1058259 0.2119504 0.2715010 0.3347758 0.3996223 0.4007610 0.4447489 0.4452422 0.5218952 0.5307684 0.5405957 0.5796616 0.5796639 0.5957058 0.5991381 0.6576333 0.7485622 0.7639184 0.8571189 0.8896731 0.9804338 0.9914025 1.0110135 1.1516429 1.1951917 1.3553521 1.3963408 1.4323588 1.4360193 1.4623471 1.5595599 1.5603767 1.6091336 1.6326576 1.6342055 1.6732233 1.7061988 1.7393361 1.7943235 1.8076284 1.8344231 1.8798641 1.9902082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18392 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251627 -5.7251543 -3.2459218 -3.2459155 -3.2395833 -3.2395688 -3.2141262 -3.2141074 -1.9867888 -1.9866733 -1.9843556 -1.9839247 -1.9822956 -1.9822274 -1.9818980 -1.9816617 -1.9783253 -1.9781604 -1.9781035 -1.9778355 -1.9771280 -1.9768629 -1.9767210 -1.9763234 -1.9748683 -1.9743562 -1.9731340 -1.9728015 -0.3904342 -0.2118223 -0.1379811 -0.1056414 0.2122140 0.2717051 0.3347938 0.3997967 0.4008134 0.4446923 0.4448351 0.5217340 0.5305997 0.5405798 0.5795465 0.5796457 0.5955871 0.5990835 0.6574138 0.7485470 0.7632435 0.8565524 0.8888800 0.9803897 0.9912708 1.0111650 1.1519571 1.1945640 1.3547065 1.3956925 1.4320733 1.4355319 1.4615936 1.5594430 1.5614691 1.6093169 1.6330420 1.6340171 1.6730796 1.7065181 1.7397654 1.7951771 1.8088189 1.8356403 1.8791403 1.9897006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18447 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251622 -5.7251538 -3.2459285 -3.2459222 -3.2395825 -3.2395681 -3.2141256 -3.2141068 -1.9867844 -1.9866689 -1.9843574 -1.9839269 -1.9822896 -1.9822218 -1.9818994 -1.9816635 -1.9783269 -1.9781623 -1.9781052 -1.9778376 -1.9771276 -1.9768629 -1.9767189 -1.9763218 -1.9748677 -1.9743561 -1.9731335 -1.9728015 -0.3901898 -0.2116288 -0.1377780 -0.1054565 0.2124784 0.2719097 0.3348116 0.3999711 0.4008658 0.4441401 0.4449215 0.5215712 0.5304294 0.5405640 0.5794321 0.5796273 0.5954679 0.5990293 0.6571969 0.7485318 0.7625706 0.8559866 0.8880884 0.9803463 0.9911378 1.0113161 1.1522721 1.1939351 1.3540612 1.3950404 1.4317916 1.4350422 1.4608417 1.5593293 1.5625570 1.6095009 1.6334257 1.6338317 1.6729401 1.7068368 1.7401908 1.7960265 1.8100105 1.8368632 1.8784191 1.9891934 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18502 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251617 -5.7251533 -3.2459352 -3.2459290 -3.2395818 -3.2395673 -3.2141250 -3.2141062 -1.9867799 -1.9866646 -1.9843593 -1.9839291 -1.9822837 -1.9822161 -1.9819007 -1.9816653 -1.9783284 -1.9781642 -1.9781070 -1.9778398 -1.9771272 -1.9768628 -1.9767169 -1.9763202 -1.9748671 -1.9743560 -1.9731329 -1.9728014 -0.3899448 -0.2114348 -0.1375744 -0.1052711 0.2127434 0.2721148 0.3348293 0.4001455 0.4009183 0.4435854 0.4450081 0.5214070 0.5302575 0.5405481 0.5793182 0.5796090 0.5953484 0.5989755 0.6569825 0.7485167 0.7618997 0.8554215 0.8872981 0.9803036 0.9910035 1.0114669 1.1525877 1.1933052 1.3534164 1.3943848 1.4315138 1.4345502 1.4600913 1.5592190 1.5636401 1.6096856 1.6336493 1.6338086 1.6728051 1.7071549 1.7406124 1.7968716 1.8112033 1.8380918 1.8777008 1.9886865 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18557 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251612 -5.7251527 -3.2459420 -3.2459357 -3.2395811 -3.2395666 -3.2141244 -3.2141056 -1.9867754 -1.9866602 -1.9843611 -1.9839313 -1.9822777 -1.9822104 -1.9819020 -1.9816671 -1.9783300 -1.9781661 -1.9781087 -1.9778420 -1.9771268 -1.9768628 -1.9767148 -1.9763187 -1.9748666 -1.9743560 -1.9731324 -1.9728014 -0.3896990 -0.2112404 -0.1373702 -0.1050852 0.2130091 0.2723203 0.3348468 0.4003199 0.4009707 0.4430283 0.4450949 0.5212411 0.5300840 0.5405323 0.5792049 0.5795906 0.5952284 0.5989222 0.6567706 0.7485017 0.7612309 0.8548571 0.8865092 0.9802616 0.9908679 1.0116172 1.1529040 1.1926743 1.3527721 1.3937255 1.4312398 1.4340560 1.4593424 1.5591120 1.5647181 1.6098709 1.6334700 1.6341907 1.6726748 1.7074725 1.7410301 1.7977122 1.8123971 1.8393258 1.8769852 1.9881800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18612 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251606 -5.7251522 -3.2459487 -3.2459425 -3.2395803 -3.2395659 -3.2141238 -3.2141050 -1.9867710 -1.9866558 -1.9843630 -1.9839335 -1.9822717 -1.9822047 -1.9819034 -1.9816689 -1.9783315 -1.9781680 -1.9781105 -1.9778442 -1.9771265 -1.9768628 -1.9767127 -1.9763171 -1.9748660 -1.9743559 -1.9731319 -1.9728013 -0.3894526 -0.2110456 -0.1371655 -0.1048989 0.2132755 0.2725263 0.3348640 0.4004943 0.4010230 0.4424689 0.4451818 0.5210737 0.5299088 0.5405166 0.5790922 0.5795721 0.5951080 0.5988693 0.6565611 0.7484867 0.7605641 0.8542934 0.8857218 0.9802202 0.9907309 1.0117671 1.1532211 1.1920423 1.3521282 1.3930627 1.4309695 1.4335597 1.4585951 1.5590082 1.5657908 1.6100570 1.6332936 1.6345720 1.6725494 1.7077896 1.7414441 1.7985481 1.8135919 1.8405653 1.8762723 1.9876740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2585.739 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18667 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251601 -5.7251517 -3.2459555 -3.2459493 -3.2395796 -3.2395652 -3.2141232 -3.2141044 -1.9867665 -1.9866514 -1.9843648 -1.9839357 -1.9822658 -1.9821990 -1.9819047 -1.9816707 -1.9783331 -1.9781699 -1.9781123 -1.9778464 -1.9771261 -1.9768627 -1.9767106 -1.9763155 -1.9748654 -1.9743559 -1.9731314 -1.9728013 -0.3892055 -0.2108504 -0.1369603 -0.1047121 0.2135426 0.2727327 0.3348811 0.4006686 0.4010754 0.4419071 0.4452689 0.5209047 0.5297319 0.5405008 0.5789802 0.5795536 0.5949872 0.5988169 0.6563541 0.7484718 0.7598994 0.8537305 0.8849357 0.9801795 0.9905927 1.0119166 1.1535388 1.1914092 1.3514848 1.3923964 1.4307031 1.4330612 1.4578494 1.5589076 1.5668579 1.6102437 1.6331202 1.6349526 1.6724291 1.7081062 1.7418545 1.7993792 1.8147877 1.8418100 1.8755624 1.9871683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18722 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251596 -5.7251512 -3.2459623 -3.2459560 -3.2395788 -3.2395644 -3.2141225 -3.2141038 -1.9867620 -1.9866470 -1.9843667 -1.9839379 -1.9822598 -1.9821933 -1.9819060 -1.9816725 -1.9783347 -1.9781719 -1.9781140 -1.9778486 -1.9771257 -1.9768627 -1.9767085 -1.9763139 -1.9748648 -1.9743558 -1.9731309 -1.9728013 -0.3889577 -0.2106547 -0.1367545 -0.1045249 0.2138104 0.2729396 0.3348980 0.4008429 0.4011277 0.4413430 0.4453561 0.5207342 0.5295535 0.5404850 0.5788687 0.5795350 0.5948660 0.5987649 0.6561496 0.7484569 0.7592368 0.8531684 0.8841511 0.9801393 0.9904531 1.0120657 1.1538573 1.1907752 1.3508420 1.3917267 1.4304404 1.4325607 1.4571053 1.5588102 1.5679190 1.6104311 1.6329497 1.6353324 1.6723143 1.7084223 1.7422614 1.8002053 1.8159842 1.8430600 1.8748552 1.9866631 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18778 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251590 -5.7251507 -3.2459690 -3.2459628 -3.2395781 -3.2395637 -3.2141219 -3.2141032 -1.9867575 -1.9866426 -1.9843685 -1.9839401 -1.9822538 -1.9821876 -1.9819073 -1.9816743 -1.9783362 -1.9781738 -1.9781158 -1.9778508 -1.9771253 -1.9768627 -1.9767065 -1.9763123 -1.9748642 -1.9743557 -1.9731303 -1.9728012 -0.3887092 -0.2104586 -0.1365481 -0.1043371 0.2140789 0.2731469 0.3349147 0.4010171 0.4011800 0.4407766 0.4454435 0.5205621 0.5293734 0.5404693 0.5787579 0.5795163 0.5947443 0.5987135 0.6559474 0.7484421 0.7585763 0.8526070 0.8833679 0.9800997 0.9903122 1.0122144 1.1541765 1.1901402 1.3501996 1.3910537 1.4301814 1.4320582 1.4563628 1.5587159 1.5689740 1.6106191 1.6327820 1.6357114 1.6722050 1.7087379 1.7426648 1.8010262 1.8171816 1.8443151 1.8741509 1.9861583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18833 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251585 -5.7251501 -3.2459758 -3.2459696 -3.2395774 -3.2395630 -3.2141213 -3.2141026 -1.9867530 -1.9866382 -1.9843704 -1.9839423 -1.9822478 -1.9821820 -1.9819086 -1.9816761 -1.9783378 -1.9781757 -1.9781176 -1.9778530 -1.9771249 -1.9768626 -1.9767044 -1.9763107 -1.9748637 -1.9743557 -1.9731298 -1.9728012 -0.3884600 -0.2102620 -0.1363413 -0.1041489 0.2143481 0.2733547 0.3349313 0.4011913 0.4012323 0.4402079 0.4455311 0.5203884 0.5291916 0.5404536 0.5786476 0.5794977 0.5946223 0.5986625 0.6557477 0.7484274 0.7579179 0.8520466 0.8825862 0.9800607 0.9901700 1.0123626 1.1544963 1.1895042 1.3495579 1.3903774 1.4299262 1.4315538 1.4556219 1.5586247 1.5700223 1.6108079 1.6326172 1.6360897 1.6721016 1.7090532 1.7430649 1.8018418 1.8183797 1.8455752 1.8734495 1.9856540 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18888 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251579 -5.7251496 -3.2459826 -3.2459764 -3.2395766 -3.2395623 -3.2141207 -3.2141020 -1.9867485 -1.9866338 -1.9843722 -1.9839445 -1.9822418 -1.9821763 -1.9819099 -1.9816779 -1.9783393 -1.9781776 -1.9781193 -1.9778552 -1.9771245 -1.9768626 -1.9767022 -1.9763091 -1.9748631 -1.9743556 -1.9731293 -1.9728011 -0.3882101 -0.2100651 -0.1361339 -0.1039603 0.2146180 0.2735629 0.3349476 0.4012846 0.4013654 0.4396370 0.4456188 0.5202131 0.5290081 0.5404379 0.5785380 0.5794789 0.5944998 0.5986120 0.6555503 0.7484127 0.7572617 0.8514870 0.8818059 0.9800222 0.9900264 1.0125103 1.1548169 1.1888674 1.3489167 1.3896978 1.4296746 1.4310474 1.4548827 1.5585366 1.5710639 1.6109973 1.6324551 1.6364672 1.6720044 1.7093681 1.7434616 1.8026519 1.8195784 1.8468402 1.8727511 1.9851501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18943 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251574 -5.7251491 -3.2459894 -3.2459832 -3.2395759 -3.2395615 -3.2141201 -3.2141014 -1.9867440 -1.9866294 -1.9843741 -1.9839467 -1.9822358 -1.9821706 -1.9819112 -1.9816797 -1.9783409 -1.9781796 -1.9781211 -1.9778574 -1.9771241 -1.9768626 -1.9767001 -1.9763075 -1.9748625 -1.9743556 -1.9731288 -1.9728011 -0.3879595 -0.2098677 -0.1359260 -0.1037711 0.2148885 0.2737715 0.3349637 0.4013368 0.4015394 0.4390638 0.4457067 0.5200362 0.5288230 0.5404222 0.5784291 0.5794601 0.5943769 0.5985620 0.6553553 0.7483981 0.7566076 0.8509283 0.8810271 0.9799842 0.9898815 1.0126576 1.1551381 1.1882296 1.3482761 1.3890151 1.4294267 1.4305392 1.4541451 1.5584514 1.5720982 1.6111873 1.6322958 1.6368440 1.6719136 1.7096826 1.7438552 1.8034564 1.8207777 1.8481101 1.8720555 1.9846467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.18998 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251569 -5.7251485 -3.2459962 -3.2459901 -3.2395751 -3.2395608 -3.2141194 -3.2141008 -1.9867394 -1.9866250 -1.9843759 -1.9839489 -1.9822297 -1.9821649 -1.9819125 -1.9816815 -1.9783425 -1.9781815 -1.9781229 -1.9778596 -1.9771237 -1.9768625 -1.9766980 -1.9763058 -1.9748619 -1.9743555 -1.9731282 -1.9728010 -0.3877083 -0.2096699 -0.1357175 -0.1035816 0.2151598 0.2739806 0.3349796 0.4013890 0.4017134 0.4384884 0.4457948 0.5198577 0.5286362 0.5404065 0.5783207 0.5794413 0.5942536 0.5985125 0.6551626 0.7483835 0.7559557 0.8503705 0.8802497 0.9799467 0.9897352 1.0128044 1.1554600 1.1875909 1.3476361 1.3883292 1.4291824 1.4300293 1.4534093 1.5583693 1.5731250 1.6113781 1.6321393 1.6372201 1.6718296 1.7099968 1.7442456 1.8042551 1.8219775 1.8493847 1.8713630 1.9841437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19053 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251563 -5.7251480 -3.2460031 -3.2459969 -3.2395744 -3.2395601 -3.2141188 -3.2141002 -1.9867349 -1.9866205 -1.9843778 -1.9839511 -1.9822237 -1.9821592 -1.9819137 -1.9816833 -1.9783440 -1.9781834 -1.9781246 -1.9778618 -1.9771233 -1.9768625 -1.9766959 -1.9763042 -1.9748613 -1.9743554 -1.9731277 -1.9728010 -0.3874563 -0.2094717 -0.1355085 -0.1033915 0.2154317 0.2741901 0.3349954 0.4014412 0.4018872 0.4379108 0.4458830 0.5196776 0.5284477 0.5403909 0.5782131 0.5794224 0.5941298 0.5984636 0.6549723 0.7483690 0.7553060 0.8498137 0.8794739 0.9799097 0.9895875 1.0129507 1.1557827 1.1869514 1.3469968 1.3876402 1.4289418 1.4295175 1.4526751 1.5582900 1.5741440 1.6115695 1.6319854 1.6375955 1.6717525 1.7103107 1.7446330 1.8050478 1.8231777 1.8506640 1.8706734 1.9836412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19108 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251558 -5.7251475 -3.2460099 -3.2460037 -3.2395736 -3.2395593 -3.2141182 -3.2140996 -1.9867304 -1.9866161 -1.9843797 -1.9839533 -1.9822177 -1.9821536 -1.9819150 -1.9816852 -1.9783456 -1.9781854 -1.9781264 -1.9778640 -1.9771229 -1.9768625 -1.9766938 -1.9763026 -1.9748607 -1.9743554 -1.9731272 -1.9728009 -0.3872037 -0.2092731 -0.1352989 -0.1032010 0.2157044 0.2744000 0.3350109 0.4014933 0.4020609 0.4373310 0.4459714 0.5194959 0.5282575 0.5403753 0.5781060 0.5794035 0.5940057 0.5984151 0.6547843 0.7483545 0.7546585 0.8492579 0.8786995 0.9798731 0.9894384 1.0130965 1.1561060 1.1863111 1.3463582 1.3869481 1.4287047 1.4290041 1.4519427 1.5582137 1.5751547 1.6117616 1.6318341 1.6379701 1.6716828 1.7106242 1.7450175 1.8058343 1.8243782 1.8519479 1.8699869 1.9831392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19163 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251553 -5.7251470 -3.2460167 -3.2460106 -3.2395729 -3.2395586 -3.2141176 -3.2140990 -1.9867258 -1.9866117 -1.9843815 -1.9839555 -1.9822116 -1.9821479 -1.9819162 -1.9816870 -1.9783472 -1.9781873 -1.9781282 -1.9778662 -1.9771225 -1.9768624 -1.9766917 -1.9763010 -1.9748601 -1.9743553 -1.9731266 -1.9728009 -0.3869504 -0.2090740 -0.1350889 -0.1030100 0.2159777 0.2746103 0.3350262 0.4015454 0.4022345 0.4367490 0.4460599 0.5193126 0.5280656 0.5403596 0.5779996 0.5793845 0.5938811 0.5983672 0.6545985 0.7483401 0.7540132 0.8487030 0.8779267 0.9798369 0.9892880 1.0132419 1.1564300 1.1856700 1.3457202 1.3862531 1.4284712 1.4284890 1.4512119 1.5581402 1.5761569 1.6119543 1.6316855 1.6383440 1.6716207 1.7109375 1.7453990 1.8066146 1.8255791 1.8532362 1.8693034 1.9826375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19218 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251547 -5.7251464 -3.2460236 -3.2460174 -3.2395721 -3.2395579 -3.2141169 -3.2140984 -1.9867213 -1.9866072 -1.9843834 -1.9839578 -1.9822055 -1.9821422 -1.9819174 -1.9816888 -1.9783488 -1.9781893 -1.9781300 -1.9778685 -1.9771221 -1.9768624 -1.9766895 -1.9762993 -1.9748595 -1.9743553 -1.9731261 -1.9728008 -0.3866964 -0.2088746 -0.1348783 -0.1028186 0.2162517 0.2748211 0.3350413 0.4015975 0.4024080 0.4361650 0.4461486 0.5191277 0.5278720 0.5403440 0.5778939 0.5793654 0.5937560 0.5983197 0.6544151 0.7483258 0.7533701 0.8481492 0.8771554 0.9798011 0.9891361 1.0133867 1.1567547 1.1850280 1.3450830 1.3855551 1.4279724 1.4282412 1.4504830 1.5580695 1.5771501 1.6121477 1.6315394 1.6387172 1.6715666 1.7112505 1.7457777 1.8073884 1.8267801 1.8545290 1.8686230 1.9821363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19273 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251542 -5.7251459 -3.2460305 -3.2460243 -3.2395714 -3.2395571 -3.2141163 -3.2140977 -1.9867167 -1.9866028 -1.9843853 -1.9839600 -1.9821995 -1.9821366 -1.9819186 -1.9816906 -1.9783503 -1.9781912 -1.9781317 -1.9778707 -1.9771217 -1.9768624 -1.9766874 -1.9762977 -1.9748590 -1.9743552 -1.9731256 -1.9728008 -0.3864417 -0.2086747 -0.1346671 -0.1026267 0.2165264 0.2750323 0.3350562 0.4016495 0.4025813 0.4355788 0.4462375 0.5189411 0.5276767 0.5403284 0.5777888 0.5793464 0.5936306 0.5982729 0.6542338 0.7483115 0.7527293 0.8475964 0.8763856 0.9797656 0.9889829 1.0135310 1.1570800 1.1843854 1.3444464 1.3848542 1.4274542 1.4280148 1.4497557 1.5580017 1.5781340 1.6123418 1.6313959 1.6390897 1.6715207 1.7115633 1.7461536 1.8081556 1.8279813 1.8558261 1.8679456 1.9816355 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19328 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251536 -5.7251454 -3.2460373 -3.2460312 -3.2395706 -3.2395564 -3.2141157 -3.2140971 -1.9867122 -1.9865983 -1.9843871 -1.9839622 -1.9821934 -1.9821310 -1.9819198 -1.9816924 -1.9783519 -1.9781931 -1.9781335 -1.9778729 -1.9771213 -1.9768623 -1.9766852 -1.9762961 -1.9748584 -1.9743552 -1.9731250 -1.9728007 -0.3861863 -0.2084745 -0.1344555 -0.1024344 0.2168017 0.2752439 0.3350710 0.4017015 0.4027545 0.4349906 0.4463265 0.5187530 0.5274797 0.5403128 0.5776844 0.5793272 0.5935047 0.5982265 0.6540549 0.7482973 0.7520907 0.8470447 0.8756174 0.9797306 0.9888282 1.0136747 1.1574061 1.1837419 1.3438107 1.3841505 1.4269346 1.4277918 1.4490303 1.5579365 1.5791081 1.6125365 1.6312548 1.6394615 1.6714835 1.7118758 1.7465268 1.8089161 1.8291825 1.8571274 1.8672715 1.9811351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19383 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251531 -5.7251448 -3.2460442 -3.2460381 -3.2395699 -3.2395556 -3.2141151 -3.2140965 -1.9867076 -1.9865938 -1.9843890 -1.9839644 -1.9821873 -1.9821253 -1.9819209 -1.9816942 -1.9783535 -1.9781951 -1.9781353 -1.9778751 -1.9771209 -1.9768623 -1.9766831 -1.9762944 -1.9748578 -1.9743551 -1.9731245 -1.9728007 -0.3859303 -0.2082738 -0.1342433 -0.1022416 0.2170778 0.2754559 0.3350854 0.4017535 0.4029276 0.4344002 0.4464157 0.5185632 0.5272810 0.5402973 0.5775807 0.5793080 0.5933783 0.5981807 0.6538781 0.7482831 0.7514544 0.8464941 0.8748507 0.9796958 0.9886721 1.0138180 1.1577328 1.1830978 1.3431757 1.3834440 1.4264135 1.4275724 1.4483067 1.5578740 1.5800722 1.6127319 1.6311162 1.6398326 1.6714552 1.7121881 1.7468974 1.8096696 1.8303837 1.8584329 1.8666005 1.9806351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2585.739 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19438 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251525 -5.7251443 -3.2460511 -3.2460450 -3.2395691 -3.2395549 -3.2141144 -3.2140959 -1.9867031 -1.9865894 -1.9843909 -1.9839667 -1.9821812 -1.9821197 -1.9819221 -1.9816960 -1.9783551 -1.9781970 -1.9781371 -1.9778773 -1.9771205 -1.9768623 -1.9766809 -1.9762928 -1.9748572 -1.9743550 -1.9731240 -1.9728006 -0.3856735 -0.2080727 -0.1340306 -0.1020483 0.2173545 0.2756684 0.3350997 0.4018054 0.4031004 0.4338079 0.4465050 0.5183717 0.5270806 0.5402817 0.5774776 0.5792888 0.5932515 0.5981355 0.6537035 0.7482689 0.7508204 0.8459446 0.8740855 0.9796614 0.9885146 1.0139607 1.1580602 1.1824530 1.3425415 1.3827346 1.4258910 1.4273563 1.4475848 1.5578142 1.5810258 1.6129279 1.6309801 1.6402030 1.6714362 1.7125003 1.7472655 1.8104160 1.8315847 1.8597425 1.8659327 1.9801354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19493 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251520 -5.7251438 -3.2460580 -3.2460519 -3.2395683 -3.2395542 -3.2141138 -3.2140953 -1.9866985 -1.9865849 -1.9843928 -1.9839689 -1.9821751 -1.9821141 -1.9819232 -1.9816978 -1.9783566 -1.9781990 -1.9781389 -1.9778795 -1.9771201 -1.9768622 -1.9766788 -1.9762911 -1.9748566 -1.9743550 -1.9731234 -1.9728006 -0.3854161 -0.2078712 -0.1338173 -0.1018546 0.2176319 0.2758812 0.3351138 0.4018572 0.4032731 0.4332135 0.4465945 0.5181786 0.5268784 0.5402662 0.5773752 0.5792695 0.5931243 0.5980908 0.6535311 0.7482548 0.7501888 0.8453963 0.8733220 0.9796273 0.9883556 1.0141028 1.1583883 1.1818075 1.3419081 1.3820226 1.4253672 1.4271437 1.4468648 1.5577571 1.5819684 1.6131246 1.6308463 1.6405728 1.6714269 1.7128122 1.7476311 1.8111552 1.8327855 1.8610560 1.8652681 1.9796361 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19548 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251515 -5.7251432 -3.2460649 -3.2460588 -3.2395676 -3.2395534 -3.2141132 -3.2140947 -1.9866939 -1.9865804 -1.9843946 -1.9839711 -1.9821690 -1.9821086 -1.9819243 -1.9816996 -1.9783582 -1.9782009 -1.9781406 -1.9778818 -1.9771197 -1.9768622 -1.9766766 -1.9762895 -1.9748560 -1.9743549 -1.9731229 -1.9728005 -0.3851580 -0.2076693 -0.1336035 -0.1016604 0.2179100 0.2760944 0.3351276 0.4019091 0.4034456 0.4326172 0.4466842 0.5179839 0.5266745 0.5402506 0.5772735 0.5792502 0.5929967 0.5980467 0.6533608 0.7482408 0.7495594 0.8448491 0.8725600 0.9795934 0.9881952 1.0142443 1.1587170 1.1811613 1.3412756 1.3813079 1.4248421 1.4269345 1.4461466 1.5577024 1.5828997 1.6133220 1.6307149 1.6409418 1.6714277 1.7131240 1.7479942 1.8118869 1.8339861 1.8623735 1.8646068 1.9791371 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19604 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251509 -5.7251427 -3.2460718 -3.2460657 -3.2395668 -3.2395527 -3.2141125 -3.2140941 -1.9866893 -1.9865760 -1.9843965 -1.9839734 -1.9821629 -1.9821030 -1.9819253 -1.9817014 -1.9783598 -1.9782029 -1.9781424 -1.9778840 -1.9771193 -1.9768622 -1.9766745 -1.9762878 -1.9748554 -1.9743549 -1.9731223 -1.9728005 -0.3848991 -0.2074671 -0.1333892 -0.1014658 0.2181887 0.2763081 0.3351412 0.4019608 0.4036179 0.4320188 0.4467740 0.5177875 0.5264689 0.5402351 0.5771724 0.5792308 0.5928686 0.5980031 0.6531927 0.7482267 0.7489324 0.8443031 0.8717996 0.9795598 0.9880334 1.0143853 1.1590465 1.1805146 1.3406439 1.3805905 1.4243157 1.4267287 1.4454303 1.5576504 1.5838192 1.6135200 1.6305858 1.6413101 1.6714388 1.7134355 1.7483550 1.8126112 1.8351863 1.8636949 1.8639488 1.9786384 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2585.739 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19659 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251504 -5.7251422 -3.2460787 -3.2460726 -3.2395661 -3.2395519 -3.2141119 -3.2140935 -1.9866847 -1.9865715 -1.9843984 -1.9839756 -1.9821568 -1.9820975 -1.9819263 -1.9817032 -1.9783614 -1.9782048 -1.9781442 -1.9778862 -1.9771188 -1.9768621 -1.9766723 -1.9762862 -1.9748548 -1.9743548 -1.9731218 -1.9728004 -0.3846397 -0.2072644 -0.1331744 -0.1012707 0.2184681 0.2765221 0.3351546 0.4020125 0.4037900 0.4314185 0.4468639 0.5175895 0.5262615 0.5402196 0.5770721 0.5792114 0.5927401 0.5979601 0.6530267 0.7482128 0.7483077 0.8437584 0.8710409 0.9795264 0.9878700 1.0145257 1.1593766 1.1798672 1.3400131 1.3798706 1.4237882 1.4265262 1.4447158 1.5576008 1.5847266 1.6137187 1.6304591 1.6416778 1.6714607 1.7137470 1.7487134 1.8133277 1.8363860 1.8632941 1.8650201 1.9781399 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19714 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251498 -5.7251416 -3.2460856 -3.2460796 -3.2395653 -3.2395512 -3.2141113 -3.2140928 -1.9866801 -1.9865670 -1.9844003 -1.9839779 -1.9821507 -1.9820921 -1.9819273 -1.9817050 -1.9783630 -1.9782068 -1.9781460 -1.9778884 -1.9771184 -1.9768621 -1.9766701 -1.9762845 -1.9748542 -1.9743547 -1.9731212 -1.9728004 -0.3843795 -0.2070613 -0.1329590 -0.1010752 0.2187482 0.2767365 0.3351678 0.4020642 0.4039618 0.4308164 0.4469540 0.5173898 0.5260524 0.5402040 0.5769724 0.5791920 0.5926111 0.5979177 0.6528628 0.7476854 0.7481989 0.8432148 0.8702837 0.9794932 0.9877053 1.0146655 1.1597073 1.1792193 1.3393832 1.3791480 1.4232596 1.4263271 1.4440033 1.5575537 1.5856213 1.6139180 1.6303346 1.6420448 1.6714937 1.7140583 1.7490697 1.8140364 1.8375852 1.8626428 1.8663490 1.9776416 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19769 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251493 -5.7251411 -3.2460926 -3.2460865 -3.2395646 -3.2395504 -3.2141106 -3.2140922 -1.9866755 -1.9865625 -1.9844021 -1.9839801 -1.9821446 -1.9820866 -1.9819282 -1.9817069 -1.9783645 -1.9782087 -1.9781478 -1.9778907 -1.9771180 -1.9768621 -1.9766679 -1.9762828 -1.9748535 -1.9743547 -1.9731207 -1.9728003 -0.3841186 -0.2068578 -0.1327431 -0.1008793 0.2190290 0.2769513 0.3351808 0.4021158 0.4041334 0.4302123 0.4470443 0.5171885 0.5258415 0.5401885 0.5768734 0.5791724 0.5924816 0.5978759 0.6527010 0.7470655 0.7481850 0.8426725 0.8695282 0.9794602 0.9875390 1.0148047 1.1600387 1.1785708 1.3387543 1.3784230 1.4227299 1.4261312 1.4432926 1.5575090 1.5865029 1.6141180 1.6302124 1.6424111 1.6715383 1.7143695 1.7494237 1.8147371 1.8387837 1.8619949 1.8676815 1.9771435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19824 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251487 -5.7251406 -3.2460995 -3.2460935 -3.2395638 -3.2395497 -3.2141100 -3.2140916 -1.9866709 -1.9865580 -1.9844040 -1.9839824 -1.9821385 -1.9820813 -1.9819291 -1.9817087 -1.9783661 -1.9782107 -1.9781496 -1.9778929 -1.9771176 -1.9768620 -1.9766657 -1.9762812 -1.9748529 -1.9743546 -1.9731202 -1.9728003 -0.3838571 -0.2066540 -0.1325267 -0.1006828 0.2193105 0.2771665 0.3351935 0.4021674 0.4043048 0.4296063 0.4471347 0.5169855 0.5256289 0.5401730 0.5767751 0.5791529 0.5923518 0.5978346 0.6525412 0.7464479 0.7481712 0.8421315 0.8687743 0.9794274 0.9873712 1.0149432 1.1603708 1.1779217 1.3381263 1.3776955 1.4221991 1.4259387 1.4425838 1.5574667 1.5873709 1.6143186 1.6300924 1.6427767 1.6715948 1.7146805 1.7497756 1.8154297 1.8399815 1.8613504 1.8690176 1.9766456 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19879 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251482 -5.7251400 -3.2461065 -3.2461004 -3.2395630 -3.2395490 -3.2141094 -3.2140910 -1.9866663 -1.9865535 -1.9844059 -1.9839846 -1.9821323 -1.9820759 -1.9819299 -1.9817105 -1.9783677 -1.9782127 -1.9781514 -1.9778951 -1.9771172 -1.9768620 -1.9766636 -1.9762795 -1.9748523 -1.9743546 -1.9731196 -1.9728002 -0.3835949 -0.2064497 -0.1323098 -0.1004860 0.2195926 0.2773821 0.3352060 0.4022189 0.4044759 0.4289985 0.4472253 0.5167809 0.5254146 0.5401575 0.5766775 0.5791333 0.5922214 0.5977940 0.6523835 0.7458328 0.7481574 0.8415918 0.8680221 0.9793947 0.9872020 1.0150812 1.1607036 1.1772722 1.3374993 1.3769656 1.4216674 1.4257494 1.4418769 1.5574268 1.5882250 1.6145199 1.6299747 1.6431417 1.6716637 1.7149915 1.7501254 1.8161140 1.8411784 1.8607094 1.8703572 1.9761477 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19934 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251476 -5.7251395 -3.2461134 -3.2461074 -3.2395623 -3.2395482 -3.2141087 -3.2140904 -1.9866617 -1.9865490 -1.9844078 -1.9839869 -1.9821262 -1.9820706 -1.9819307 -1.9817123 -1.9783693 -1.9782146 -1.9781532 -1.9778974 -1.9771168 -1.9768620 -1.9766614 -1.9762778 -1.9748517 -1.9743545 -1.9731191 -1.9728002 -0.3833320 -0.2062451 -0.1320924 -0.1002887 0.2198754 0.2775980 0.3352183 0.4022703 0.4046467 0.4283888 0.4473161 0.5165746 0.5251985 0.5401420 0.5765806 0.5791136 0.5920907 0.5977539 0.6522278 0.7452201 0.7481436 0.8410534 0.8672715 0.9793622 0.9870312 1.0152185 1.1610370 1.1766221 1.3368732 1.3762332 1.4211347 1.4255633 1.4411720 1.5573892 1.5890647 1.6147218 1.6298592 1.6435060 1.6717452 1.7153023 1.7504732 1.8167898 1.8423744 1.8600719 1.8717003 1.9756499 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.19989 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251471 -5.7251389 -3.2461204 -3.2461144 -3.2395615 -3.2395475 -3.2141081 -3.2140898 -1.9866571 -1.9865445 -1.9844097 -1.9839891 -1.9821200 -1.9820654 -1.9819313 -1.9817141 -1.9783709 -1.9782166 -1.9781549 -1.9778996 -1.9771164 -1.9768619 -1.9766592 -1.9762761 -1.9748511 -1.9743545 -1.9731185 -1.9728001 -0.3830684 -0.2060401 -0.1318744 -0.1000909 0.2201588 0.2778143 0.3352303 0.4023217 0.4048173 0.4277774 0.4474069 0.5163667 0.5249806 0.5401265 0.5764844 0.5790940 0.5919594 0.5977144 0.6520741 0.7446098 0.7481299 0.8405163 0.8665226 0.9793298 0.9868590 1.0153551 1.1613710 1.1759717 1.3362482 1.3754985 1.4206011 1.4253804 1.4404690 1.5573538 1.5898894 1.6149244 1.6297458 1.6438696 1.6718397 1.7156131 1.7508190 1.8174571 1.8435694 1.8594380 1.8730468 1.9751521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20044 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251465 -5.7251384 -3.2461274 -3.2461214 -3.2395607 -3.2395467 -3.2141074 -3.2140891 -1.9866525 -1.9865400 -1.9844116 -1.9839914 -1.9821139 -1.9820603 -1.9819319 -1.9817159 -1.9783725 -1.9782186 -1.9781567 -1.9779018 -1.9771160 -1.9768619 -1.9766570 -1.9762744 -1.9748505 -1.9743544 -1.9731179 -1.9728001 -0.3828042 -0.2058347 -0.1316559 -0.0998927 0.2204430 0.2780310 0.3352421 0.4023731 0.4049875 0.4271642 0.4474980 0.5161570 0.5247610 0.5401110 0.5763889 0.5790742 0.5918278 0.5976755 0.6519223 0.7440020 0.7481162 0.8399806 0.8657753 0.9792975 0.9866852 1.0154911 1.1617057 1.1753207 1.3356243 1.3747614 1.4200667 1.4252007 1.4397680 1.5573206 1.5906987 1.6151276 1.6296347 1.6442326 1.6719477 1.7159237 1.7511628 1.8181156 1.8447632 1.8588076 1.8743965 1.9746542 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20099 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251460 -5.7251379 -3.2461344 -3.2461284 -3.2395600 -3.2395460 -3.2141068 -3.2140885 -1.9866478 -1.9865354 -1.9844134 -1.9839936 -1.9821077 -1.9820553 -1.9819324 -1.9817177 -1.9783741 -1.9782205 -1.9781585 -1.9779041 -1.9771155 -1.9768619 -1.9766548 -1.9762727 -1.9748499 -1.9743543 -1.9731174 -1.9728000 -0.3825392 -0.2056289 -0.1314369 -0.0996941 0.2207278 0.2782480 0.3352537 0.4024243 0.4051575 0.4265493 0.4475892 0.5159458 0.5245396 0.5400955 0.5762941 0.5790545 0.5916956 0.5976373 0.6517726 0.7433967 0.7481026 0.8394463 0.8650298 0.9792652 0.9865099 1.0156265 1.1620411 1.1746693 1.3350014 1.3740221 1.4195315 1.4250242 1.4390690 1.5572897 1.5914922 1.6153315 1.6295257 1.6445949 1.6720695 1.7162343 1.7515048 1.8187653 1.8459558 1.8581809 1.8757496 1.9741563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20154 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251454 -5.7251373 -3.2461414 -3.2461354 -3.2395592 -3.2395452 -3.2141062 -3.2140879 -1.9866432 -1.9865309 -1.9844153 -1.9839959 -1.9821016 -1.9820504 -1.9819328 -1.9817195 -1.9783756 -1.9782225 -1.9781603 -1.9779063 -1.9771151 -1.9768618 -1.9766526 -1.9762710 -1.9748493 -1.9743543 -1.9731168 -1.9728000 -0.3822736 -0.2054228 -0.1312174 -0.0994950 0.2210132 0.2784654 0.3352650 0.4024755 0.4053271 0.4259326 0.4476805 0.5157328 0.5243165 0.5400800 0.5762000 0.5790346 0.5915630 0.5975996 0.6516248 0.7427938 0.7480890 0.8389133 0.8642859 0.9792330 0.9863331 1.0157611 1.1623771 1.1740176 1.3343796 1.3732805 1.4189956 1.4248508 1.4383719 1.5572609 1.5922695 1.6155360 1.6294190 1.6449566 1.6722055 1.7165448 1.7518450 1.8194061 1.8471470 1.8575579 1.8771058 1.9736581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20209 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251449 -5.7251368 -3.2461484 -3.2461424 -3.2395584 -3.2395445 -3.2141055 -3.2140873 -1.9866386 -1.9865264 -1.9844172 -1.9839981 -1.9820954 -1.9820456 -1.9819330 -1.9817213 -1.9783772 -1.9782245 -1.9781621 -1.9779085 -1.9771147 -1.9768618 -1.9766503 -1.9762694 -1.9748486 -1.9743542 -1.9731163 -1.9727999 -0.3820073 -0.2052162 -0.1309973 -0.0992955 0.2212993 0.2786832 0.3352761 0.4025266 0.4054964 0.4253142 0.4477720 0.5155182 0.5240916 0.5400645 0.5761066 0.5790148 0.5914300 0.5975625 0.6514789 0.7421934 0.7480755 0.8383818 0.8635438 0.9792009 0.9861547 1.0158951 1.1627138 1.1733654 1.3337589 1.3725367 1.4184589 1.4246805 1.4376769 1.5572343 1.5930299 1.6157412 1.6293144 1.6453175 1.6723561 1.7168553 1.7521834 1.8200377 1.8483368 1.8569386 1.8784651 1.9731598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20264 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251443 -5.7251362 -3.2461554 -3.2461494 -3.2395577 -3.2395437 -3.2141049 -3.2140866 -1.9866339 -1.9865219 -1.9844191 -1.9840004 -1.9820892 -1.9820409 -1.9819331 -1.9817231 -1.9783788 -1.9782264 -1.9781639 -1.9779108 -1.9771143 -1.9768618 -1.9766481 -1.9762677 -1.9748480 -1.9743542 -1.9731157 -1.9727998 -0.3817403 -0.2050093 -0.1307767 -0.0990955 0.2215861 0.2789013 0.3352869 0.4025777 0.4056653 0.4246942 0.4478637 0.5153020 0.5238649 0.5400490 0.5760139 0.5789949 0.5912965 0.5975261 0.6513349 0.7415955 0.7480619 0.8378517 0.8628033 0.9791688 0.9859748 1.0160284 1.1630511 1.1727129 1.3331393 1.3717907 1.4179216 1.4245133 1.4369839 1.5572097 1.5937732 1.6159470 1.6292121 1.6456779 1.6725215 1.7171657 1.7525201 1.8206600 1.8495250 1.8563231 1.8798276 1.9726612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20319 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251438 -5.7251357 -3.2461624 -3.2461564 -3.2395569 -3.2395430 -3.2141042 -3.2140860 -1.9866293 -1.9865173 -1.9844210 -1.9840026 -1.9820830 -1.9820365 -1.9819330 -1.9817249 -1.9783804 -1.9782284 -1.9781657 -1.9779130 -1.9771139 -1.9768618 -1.9766459 -1.9762659 -1.9748474 -1.9743541 -1.9731152 -1.9727998 -0.3814727 -0.2048020 -0.1305557 -0.0988951 0.2218736 0.2791197 0.3352975 0.4026287 0.4058339 0.4240725 0.4479555 0.5150841 0.5236365 0.5400335 0.5759219 0.5789749 0.5911625 0.5974903 0.6511929 0.7410001 0.7480485 0.8373231 0.8620646 0.9791367 0.9857933 1.0161609 1.1633891 1.1720601 1.3325209 1.3710426 1.4173837 1.4243492 1.4362929 1.5571871 1.5944989 1.6161534 1.6291120 1.6460375 1.6727021 1.7174760 1.7528551 1.8212730 1.8507115 1.8557114 1.8811930 1.9721622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20374 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251432 -5.7251352 -3.2461694 -3.2461634 -3.2395561 -3.2395422 -3.2141036 -3.2140854 -1.9866246 -1.9865128 -1.9844229 -1.9840049 -1.9820769 -1.9820322 -1.9819327 -1.9817267 -1.9783820 -1.9782304 -1.9781675 -1.9779153 -1.9771134 -1.9768617 -1.9766437 -1.9762642 -1.9748468 -1.9743540 -1.9731146 -1.9727997 -0.3812043 -0.2045944 -0.1303341 -0.0986943 0.2221617 0.2793385 0.3353079 0.4026796 0.4060021 0.4234492 0.4480474 0.5148645 0.5234063 0.5400180 0.5758306 0.5789549 0.5910280 0.5974551 0.6510527 0.7404072 0.7480350 0.8367959 0.8613277 0.9791046 0.9856102 1.0162928 1.1637277 1.1714069 1.3319036 1.3702923 1.4168452 1.4241881 1.4356039 1.5571666 1.5952064 1.6163605 1.6290142 1.6463966 1.6728983 1.7177863 1.7531884 1.8218765 1.8518962 1.8551036 1.8825614 1.9716629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20430 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251427 -5.7251346 -3.2461764 -3.2461705 -3.2395553 -3.2395414 -3.2141030 -3.2140848 -1.9866200 -1.9865083 -1.9844248 -1.9840072 -1.9820707 -1.9820281 -1.9819322 -1.9817285 -1.9783836 -1.9782323 -1.9781693 -1.9779175 -1.9771130 -1.9768617 -1.9766414 -1.9762625 -1.9748462 -1.9743540 -1.9731140 -1.9727997 -0.3809353 -0.2043863 -0.1301120 -0.0984930 0.2224504 0.2795576 0.3353180 0.4027305 0.4061699 0.4228243 0.4481395 0.5146432 0.5231743 0.5400025 0.5757400 0.5789349 0.5908931 0.5974205 0.6509143 0.7398169 0.7480216 0.8362703 0.8605925 0.9790724 0.9854256 1.0164239 1.1640669 1.1707535 1.3312876 1.3695400 1.4163062 1.4240301 1.4349170 1.5571480 1.5958954 1.6165683 1.6289187 1.6467549 1.6731103 1.7180965 1.7535201 1.8224704 1.8530789 1.8544997 1.8839327 1.9711631 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20485 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251421 -5.7251341 -3.2461835 -3.2461775 -3.2395546 -3.2395407 -3.2141023 -3.2140842 -1.9866153 -1.9865037 -1.9844267 -1.9840094 -1.9820645 -1.9820242 -1.9819315 -1.9817303 -1.9783852 -1.9782343 -1.9781711 -1.9779197 -1.9771126 -1.9768617 -1.9766392 -1.9762608 -1.9748455 -1.9743539 -1.9731135 -1.9727996 -0.3806656 -0.2041780 -0.1298893 -0.0982913 0.2227398 0.2797771 0.3353279 0.4027812 0.4063373 0.4221978 0.4482317 0.5144204 0.5229406 0.5399870 0.5756501 0.5789148 0.5907578 0.5973865 0.6507778 0.7392291 0.7480082 0.8357461 0.8598590 0.9790402 0.9852394 1.0165543 1.1644068 1.1700998 1.3306727 1.3687856 1.4157667 1.4238750 1.4342322 1.5571314 1.5965655 1.6167766 1.6288255 1.6471126 1.6733384 1.7184067 1.7538503 1.8230545 1.8538997 1.8542596 1.8853068 1.9706627 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20540 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251415 -5.7251335 -3.2461905 -3.2461846 -3.2395538 -3.2395399 -3.2141017 -3.2140835 -1.9866107 -1.9864992 -1.9844286 -1.9840117 -1.9820583 -1.9820206 -1.9819305 -1.9817321 -1.9783868 -1.9782363 -1.9781729 -1.9779220 -1.9771122 -1.9768616 -1.9766370 -1.9762591 -1.9748449 -1.9743539 -1.9731129 -1.9727996 -0.3803953 -0.2039692 -0.1296662 -0.0980891 0.2230299 0.2799968 0.3353375 0.4028319 0.4065043 0.4215698 0.4483241 0.5141958 0.5227051 0.5399715 0.5755610 0.5788947 0.5906219 0.5973532 0.6506432 0.7386438 0.7479949 0.8352235 0.8591274 0.9790080 0.9850516 1.0166839 1.1647473 1.1694458 1.3300591 1.3680292 1.4152268 1.4237229 1.4335494 1.5571167 1.5972163 1.6169856 1.6287347 1.6474696 1.6735829 1.7187168 1.7541790 1.8236288 1.8533038 1.8554381 1.8866838 1.9701617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20595 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251410 -5.7251330 -3.2461976 -3.2461916 -3.2395530 -3.2395392 -3.2141010 -3.2140829 -1.9866060 -1.9864946 -1.9844305 -1.9840140 -1.9820521 -1.9820173 -1.9819292 -1.9817338 -1.9783884 -1.9782383 -1.9781747 -1.9779242 -1.9771117 -1.9768616 -1.9766347 -1.9762574 -1.9748443 -1.9743538 -1.9731124 -1.9727995 -0.3801242 -0.2037601 -0.1294426 -0.0978866 0.2233206 0.2802169 0.3353468 0.4028825 0.4066708 0.4209402 0.4484166 0.5139696 0.5224678 0.5399559 0.5754725 0.5788746 0.5904856 0.5973204 0.6505103 0.7380612 0.7479816 0.8347024 0.8583975 0.9789756 0.9848622 1.0168128 1.1650884 1.1687916 1.3294468 1.3672708 1.4146866 1.4235737 1.4328687 1.5571038 1.5978473 1.6171953 1.6286464 1.6478260 1.6738440 1.7190269 1.7545062 1.8241932 1.8527119 1.8566142 1.8880635 1.9696601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20650 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251404 -5.7251324 -3.2462046 -3.2461987 -3.2395523 -3.2395384 -3.2141004 -3.2140823 -1.9866013 -1.9864901 -1.9844324 -1.9840163 -1.9820459 -1.9820144 -1.9819276 -1.9817356 -1.9783900 -1.9782402 -1.9781765 -1.9779265 -1.9771113 -1.9768616 -1.9766325 -1.9762557 -1.9748437 -1.9743538 -1.9731118 -1.9727994 -0.3798525 -0.2035506 -0.1292184 -0.0976836 0.2236120 0.2804373 0.3353559 0.4029331 0.4068369 0.4203092 0.4485093 0.5137417 0.5222287 0.5399404 0.5753847 0.5788544 0.5903488 0.5972884 0.6503792 0.7374811 0.7479683 0.8341829 0.8576694 0.9789432 0.9846712 1.0169409 1.1654302 1.1681372 1.3288357 1.3665105 1.4141459 1.4234275 1.4321902 1.5570928 1.5984582 1.6174056 1.6285605 1.6481817 1.6741219 1.7193369 1.7548319 1.8247474 1.8521242 1.8577879 1.8894458 1.9691577 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20705 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251399 -5.7251319 -3.2462117 -3.2462058 -3.2395515 -3.2395377 -3.2140997 -3.2140816 -1.9865967 -1.9864855 -1.9844343 -1.9840185 -1.9820397 -1.9820117 -1.9819256 -1.9817374 -1.9783916 -1.9782422 -1.9781783 -1.9779287 -1.9771109 -1.9768616 -1.9766302 -1.9762539 -1.9748430 -1.9743537 -1.9731112 -1.9727994 -0.3795802 -0.2033408 -0.1289937 -0.0974801 0.2239040 0.2806581 0.3353648 0.4029835 0.4070026 0.4196767 0.4486022 0.5135123 0.5219879 0.5399248 0.5752977 0.5788341 0.5902115 0.5972569 0.6502498 0.7369037 0.7479551 0.8336649 0.8569431 0.9789107 0.9844786 1.0170682 1.1657726 1.1674826 1.3282259 1.3657483 1.4136050 1.4232842 1.4315137 1.5570836 1.5990487 1.6176165 1.6284773 1.6485368 1.6744168 1.7196469 1.7551562 1.8252915 1.8515406 1.8589590 1.8908308 1.9686545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20760 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251393 -5.7251313 -3.2462187 -3.2462128 -3.2395507 -3.2395369 -3.2140991 -3.2140810 -1.9865920 -1.9864809 -1.9844361 -1.9840208 -1.9820335 -1.9820094 -1.9819233 -1.9817392 -1.9783932 -1.9782442 -1.9781801 -1.9779310 -1.9771105 -1.9768615 -1.9766280 -1.9762522 -1.9748424 -1.9743536 -1.9731107 -1.9727993 -0.3793071 -0.2031306 -0.1287686 -0.0972762 0.2241967 0.2808791 0.3353733 0.4030339 0.4071677 0.4190428 0.4486951 0.5132811 0.5217454 0.5399092 0.5752114 0.5788139 0.5900738 0.5972261 0.6501223 0.7363288 0.7479418 0.8331486 0.8562186 0.9788780 0.9842843 1.0171948 1.1661157 1.1668278 1.3276175 1.3649841 1.4130639 1.4231437 1.4308394 1.5570761 1.5996184 1.6178281 1.6283966 1.6488912 1.6747289 1.7199569 1.7554792 1.8258254 1.8509613 1.8601273 1.8922184 1.9681504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20815 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251388 -5.7251308 -3.2462258 -3.2462199 -3.2395499 -3.2395361 -3.2140984 -3.2140804 -1.9865873 -1.9864764 -1.9844380 -1.9840231 -1.9820273 -1.9820074 -1.9819207 -1.9817409 -1.9783948 -1.9782462 -1.9781819 -1.9779332 -1.9771100 -1.9768615 -1.9766257 -1.9762505 -1.9748418 -1.9743536 -1.9731101 -1.9727993 -0.3790334 -0.2029200 -0.1285429 -0.0970719 0.2244901 0.2811004 0.3353817 0.4030842 0.4073324 0.4184075 0.4487883 0.5130483 0.5215010 0.5398936 0.5751257 0.5787935 0.5899356 0.5971959 0.6499964 0.7357565 0.7479287 0.8326339 0.8554960 0.9788452 0.9840885 1.0173205 1.1661729 1.1664593 1.3270104 1.3642181 1.4125225 1.4230062 1.4301673 1.5570703 1.6001669 1.6180402 1.6283187 1.6492449 1.6750583 1.7202668 1.7558009 1.8263488 1.8503863 1.8612927 1.8936084 1.9676453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20870 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251382 -5.7251302 -3.2462329 -3.2462270 -3.2395491 -3.2395354 -3.2140978 -3.2140798 -1.9865826 -1.9864718 -1.9844399 -1.9840254 -1.9820212 -1.9820057 -1.9819177 -1.9817427 -1.9783964 -1.9782482 -1.9781837 -1.9779355 -1.9771096 -1.9768615 -1.9766234 -1.9762487 -1.9748411 -1.9743535 -1.9731095 -1.9727992 -0.3787589 -0.2027091 -0.1283167 -0.0968672 0.2247840 0.2813220 0.3353897 0.4031344 0.4074966 0.4177708 0.4488815 0.5128139 0.5212549 0.5398780 0.5750408 0.5787732 0.5897969 0.5971663 0.6498723 0.7351869 0.7479155 0.8321208 0.8547751 0.9788122 0.9838910 1.0174454 1.1655179 1.1668036 1.3264047 1.3634503 1.4119809 1.4228714 1.4294972 1.5570663 1.6006940 1.6182531 1.6282436 1.6495980 1.6754051 1.7205767 1.7561212 1.8268618 1.8498156 1.8624551 1.8950010 1.9671392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20925 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251376 -5.7251297 -3.2462400 -3.2462341 -3.2395484 -3.2395346 -3.2140971 -3.2140791 -1.9865779 -1.9864672 -1.9844418 -1.9840276 -1.9820150 -1.9820044 -1.9819144 -1.9817445 -1.9783980 -1.9782501 -1.9781855 -1.9779377 -1.9771092 -1.9768614 -1.9766212 -1.9762470 -1.9748405 -1.9743535 -1.9731089 -1.9727992 -0.3784839 -0.2024979 -0.1280900 -0.0966621 0.2250787 0.2815439 0.3353975 0.4031845 0.4076602 0.4171327 0.4489749 0.5125779 0.5210070 0.5398624 0.5749566 0.5787528 0.5896578 0.5971374 0.6497498 0.7346199 0.7479024 0.8316093 0.8540562 0.9787791 0.9836918 1.0175695 1.1648627 1.1671485 1.3258003 1.3626806 1.4114393 1.4227395 1.4288294 1.5570638 1.6011995 1.6184665 1.6281715 1.6499504 1.6757694 1.7208866 1.7564403 1.8273643 1.8492494 1.8636142 1.8963960 1.9666320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.20980 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251371 -5.7251292 -3.2462471 -3.2462412 -3.2395476 -3.2395338 -3.2140965 -3.2140785 -1.9865732 -1.9864627 -1.9844437 -1.9840299 -1.9820088 -1.9820033 -1.9819109 -1.9817462 -1.9783996 -1.9782521 -1.9781873 -1.9779400 -1.9771087 -1.9768614 -1.9766189 -1.9762452 -1.9748399 -1.9743534 -1.9731084 -1.9727991 -0.3782081 -0.2022863 -0.1278628 -0.0964565 0.2253739 0.2817661 0.3354050 0.4032345 0.4078233 0.4164933 0.4490685 0.5123402 0.5207574 0.5398468 0.5748730 0.5787324 0.5895181 0.5971092 0.6496291 0.7340556 0.7478893 0.8310995 0.8533390 0.9787457 0.9834910 1.0176928 1.1642075 1.1674940 1.3251974 1.3619092 1.4108975 1.4226103 1.4281637 1.5570630 1.6016830 1.6186806 1.6281023 1.6503021 1.6761512 1.7211964 1.7567582 1.8278562 1.8486877 1.8647700 1.8977934 1.9661235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21035 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251365 -5.7251286 -3.2462542 -3.2462483 -3.2395468 -3.2395331 -3.2140958 -3.2140779 -1.9865685 -1.9864581 -1.9844456 -1.9840322 -1.9820026 -1.9820026 -1.9819070 -1.9817479 -1.9784012 -1.9782541 -1.9781891 -1.9779423 -1.9771083 -1.9768614 -1.9766166 -1.9762435 -1.9748392 -1.9743534 -1.9731078 -1.9727990 -0.3779317 -0.2020744 -0.1276351 -0.0962505 0.2256699 0.2819885 0.3354123 0.4032844 0.4079858 0.4158526 0.4491622 0.5121009 0.5205060 0.5398311 0.5747902 0.5787119 0.5893780 0.5970815 0.6495100 0.7334939 0.7478762 0.8305914 0.8526238 0.9787122 0.9832886 1.0178152 1.1635522 1.1678402 1.3245959 1.3611361 1.4103557 1.4224839 1.4275002 1.5570638 1.6021445 1.6188953 1.6280363 1.6506531 1.6765504 1.7215062 1.7570749 1.8283373 1.8481306 1.8659222 1.8991931 1.9656138 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21090 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251360 -5.7251281 -3.2462613 -3.2462554 -3.2395460 -3.2395323 -3.2140952 -3.2140772 -1.9865638 -1.9864535 -1.9844475 -1.9840345 -1.9820020 -1.9819964 -1.9819029 -1.9817497 -1.9784028 -1.9782561 -1.9781909 -1.9779445 -1.9771079 -1.9768614 -1.9766143 -1.9762417 -1.9748386 -1.9743533 -1.9731072 -1.9727990 -0.3776546 -0.2018621 -0.1274069 -0.0960441 0.2259664 0.2822112 0.3354193 0.4033342 0.4081478 0.4152107 0.4492560 0.5118600 0.5202529 0.5398154 0.5747081 0.5786914 0.5892374 0.5970545 0.6493925 0.7329349 0.7478632 0.8300850 0.8519104 0.9786784 0.9830844 1.0179367 1.1628968 1.1681869 1.3239958 1.3603613 1.4098139 1.4223603 1.4268390 1.5570662 1.6025836 1.6191107 1.6279734 1.6510035 1.6769671 1.7218159 1.7573904 1.8288077 1.8475780 1.8670707 1.9005951 1.9651027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21145 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251354 -5.7251275 -3.2462684 -3.2462626 -3.2395452 -3.2395316 -3.2140945 -3.2140766 -1.9865591 -1.9864489 -1.9844494 -1.9840368 -1.9820017 -1.9819902 -1.9818985 -1.9817514 -1.9784044 -1.9782581 -1.9781927 -1.9779468 -1.9771074 -1.9768613 -1.9766120 -1.9762400 -1.9748380 -1.9743533 -1.9731066 -1.9727989 -0.3773768 -0.2016495 -0.1271782 -0.0958372 0.2262636 0.2824342 0.3354260 0.4033839 0.4083091 0.4145675 0.4493500 0.5116175 0.5199979 0.5397997 0.5746266 0.5786709 0.5890963 0.5970282 0.6492767 0.7323786 0.7478502 0.8295803 0.8511989 0.9786444 0.9828786 1.0180574 1.1622414 1.1685343 1.3233972 1.3595847 1.4092722 1.4222394 1.4261799 1.5570700 1.6030002 1.6193267 1.6279139 1.6513532 1.6774011 1.7221256 1.7577048 1.8292672 1.8470302 1.8682152 1.9019993 1.9645902 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21200 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251348 -5.7251270 -3.2462755 -3.2462697 -3.2395445 -3.2395308 -3.2140939 -3.2140760 -1.9865544 -1.9864443 -1.9844513 -1.9840391 -1.9820016 -1.9819840 -1.9818940 -1.9817531 -1.9784060 -1.9782601 -1.9781945 -1.9779490 -1.9771070 -1.9768613 -1.9766098 -1.9762382 -1.9748373 -1.9743532 -1.9731061 -1.9727988 -0.3770984 -0.2014365 -0.1269490 -0.0956299 0.2265614 0.2826574 0.3354324 0.4034335 0.4084698 0.4139230 0.4494441 0.5113734 0.5197413 0.5397840 0.5745459 0.5786503 0.5889547 0.5970025 0.6491625 0.7318250 0.7478372 0.8290773 0.8504893 0.9786102 0.9826712 1.0181772 1.1615861 1.1688823 1.3228001 1.3588065 1.4087305 1.4221212 1.4255231 1.5570753 1.6033943 1.6195433 1.6278579 1.6517023 1.6778525 1.7224352 1.7580181 1.8297159 1.8464872 1.8693557 1.9034057 1.9640761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21256 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251343 -5.7251264 -3.2462826 -3.2462768 -3.2395437 -3.2395300 -3.2140932 -3.2140753 -1.9865497 -1.9864397 -1.9844532 -1.9840413 -1.9820017 -1.9819779 -1.9818892 -1.9817548 -1.9784076 -1.9782621 -1.9781963 -1.9779513 -1.9771066 -1.9768613 -1.9766075 -1.9762365 -1.9748367 -1.9743531 -1.9731055 -1.9727988 -0.3768193 -0.2012232 -0.1267192 -0.0954223 0.2268599 0.2828809 0.3354386 0.4034831 0.4086300 0.4132774 0.4495384 0.5111276 0.5194829 0.5397682 0.5744659 0.5786297 0.5888126 0.5969774 0.6490499 0.7312740 0.7478243 0.8285761 0.8497816 0.9785757 0.9824620 1.0182962 1.1609307 1.1692309 1.3222045 1.3580267 1.4081889 1.4220057 1.4248685 1.5570821 1.6037657 1.6197605 1.6278054 1.6520506 1.6783209 1.7227448 1.7583303 1.8301535 1.8459490 1.8704919 1.9048142 1.9635605 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21311 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251337 -5.7251259 -3.2462898 -3.2462840 -3.2395429 -3.2395293 -3.2140926 -3.2140747 -1.9865450 -1.9864351 -1.9844551 -1.9840436 -1.9820019 -1.9819717 -1.9818844 -1.9817565 -1.9784092 -1.9782641 -1.9781981 -1.9779535 -1.9771061 -1.9768613 -1.9766052 -1.9762347 -1.9748360 -1.9743531 -1.9731049 -1.9727987 -0.3765395 -0.2010096 -0.1264890 -0.0952141 0.2271590 0.2831046 0.3354445 0.4035325 0.4087894 0.4126306 0.4496328 0.5108804 0.5192227 0.5397524 0.5743865 0.5786090 0.5886700 0.5969530 0.6489389 0.7307258 0.7478114 0.8280766 0.8490758 0.9785409 0.9822511 1.0184142 1.1602753 1.1695801 1.3216104 1.3572453 1.4076475 1.4218928 1.4242161 1.5570903 1.6041143 1.6199784 1.6277566 1.6523983 1.6788063 1.7230543 1.7586415 1.8305802 1.8454158 1.8716236 1.9062248 1.9630432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21366 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251331 -5.7251253 -3.2462969 -3.2462911 -3.2395421 -3.2395285 -3.2140919 -3.2140741 -1.9865403 -1.9864306 -1.9844571 -1.9840459 -1.9820023 -1.9819656 -1.9818793 -1.9817582 -1.9784108 -1.9782661 -1.9781999 -1.9779558 -1.9771057 -1.9768612 -1.9766029 -1.9762329 -1.9748354 -1.9743530 -1.9731043 -1.9727987 -0.3762591 -0.2007957 -0.1262583 -0.0950056 0.2274588 0.2833285 0.3354501 0.4035818 0.4089482 0.4119827 0.4497273 0.5106315 0.5189608 0.5397366 0.5743079 0.5785883 0.5885270 0.5969292 0.6488294 0.7301803 0.7477985 0.8275789 0.8483720 0.9785057 0.9820385 1.0185313 1.1596200 1.1699299 1.3210179 1.3564623 1.4071063 1.4217826 1.4235660 1.5570999 1.6044403 1.6201969 1.6277116 1.6527453 1.6793084 1.7233638 1.7589517 1.8309958 1.8448875 1.8727506 1.9076375 1.9625242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21421 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251326 -5.7251247 -3.2463041 -3.2462983 -3.2395413 -3.2395277 -3.2140913 -3.2140734 -1.9865356 -1.9864260 -1.9844590 -1.9840482 -1.9820028 -1.9819594 -1.9818742 -1.9817598 -1.9784124 -1.9782680 -1.9782017 -1.9779581 -1.9771053 -1.9768612 -1.9766006 -1.9762312 -1.9748347 -1.9743530 -1.9731037 -1.9727986 -0.3759780 -0.2005814 -0.1260271 -0.0947967 0.2277592 0.2835527 0.3354554 0.4036310 0.4091063 0.4113337 0.4498220 0.5103810 0.5186971 0.5397207 0.5742299 0.5785676 0.5883834 0.5969060 0.6487215 0.7296375 0.7477856 0.8270829 0.8476701 0.9784703 0.9818243 1.0186475 1.1589648 1.1702803 1.3204269 1.3556778 1.4065654 1.4216750 1.4229182 1.5571108 1.6047435 1.6204160 1.6276704 1.6530915 1.6798270 1.7236733 1.7592609 1.8314003 1.8443644 1.8738728 1.9090522 1.9620034 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21476 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251320 -5.7251242 -3.2463112 -3.2463054 -3.2395405 -3.2395270 -3.2140906 -3.2140728 -1.9865308 -1.9864214 -1.9844609 -1.9840505 -1.9820033 -1.9819533 -1.9818689 -1.9817615 -1.9784140 -1.9782700 -1.9782035 -1.9779603 -1.9771048 -1.9768612 -1.9765983 -1.9762294 -1.9748341 -1.9743529 -1.9731031 -1.9727985 -0.3756962 -0.2003668 -0.1257954 -0.0945873 0.2280602 0.2837770 0.3354604 0.4036801 0.4092637 0.4106836 0.4499168 0.5101290 0.5184317 0.5397048 0.5741526 0.5785468 0.5882394 0.5968835 0.6486151 0.7290975 0.7477728 0.8265888 0.8469701 0.9784346 0.9816083 1.0187628 1.1583097 1.1706312 1.3198376 1.3548918 1.4060247 1.4215700 1.4222727 1.5571231 1.6050241 1.6206358 1.6276332 1.6534371 1.6803618 1.7239826 1.7595691 1.8317937 1.8438465 1.8749898 1.9104688 1.9614807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2758.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21531 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251314 -5.7251236 -3.2463184 -3.2463126 -3.2395398 -3.2395262 -3.2140899 -3.2140722 -1.9865261 -1.9864168 -1.9844628 -1.9840528 -1.9820040 -1.9819472 -1.9818636 -1.9817631 -1.9784156 -1.9782720 -1.9782053 -1.9779626 -1.9771044 -1.9768612 -1.9765959 -1.9762276 -1.9748334 -1.9743529 -1.9731026 -1.9727985 -0.3754138 -0.2001518 -0.1255632 -0.0943776 0.2283618 0.2840016 0.3354652 0.4037290 0.4094204 0.4100325 0.4500117 0.5098755 0.5181646 0.5396889 0.5740760 0.5785260 0.5880949 0.5968617 0.6485102 0.7285601 0.7477600 0.8260965 0.8462721 0.9783985 0.9813905 1.0188771 1.1576546 1.1709828 1.3192498 1.3541042 1.4054844 1.4214676 1.4216295 1.5571366 1.6052820 1.6208561 1.6276001 1.6537820 1.6809124 1.7242919 1.7598764 1.8321758 1.8433338 1.8761015 1.9118873 1.9609560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21586 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251309 -5.7251231 -3.2463255 -3.2463198 -3.2395390 -3.2395254 -3.2140893 -3.2140715 -1.9865214 -1.9864122 -1.9844647 -1.9840551 -1.9820048 -1.9819411 -1.9818581 -1.9817647 -1.9784172 -1.9782740 -1.9782071 -1.9779648 -1.9771039 -1.9768611 -1.9765936 -1.9762258 -1.9748328 -1.9743528 -1.9731020 -1.9727984 -0.3751306 -0.1999366 -0.1253305 -0.0941674 0.2286641 0.2842264 0.3354697 0.4037779 0.4093804 0.4095764 0.4501068 0.5096204 0.5178957 0.5396730 0.5740001 0.5785052 0.5879499 0.5968405 0.6484069 0.7280256 0.7477472 0.8256060 0.8455761 0.9783621 0.9811711 1.0189905 1.1569997 1.1713350 1.3186637 1.3533152 1.4049443 1.4209885 1.4213677 1.5571514 1.6055175 1.6210771 1.6275711 1.6541262 1.6814786 1.7246011 1.7601828 1.8325468 1.8428266 1.8772076 1.9133078 1.9604294 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 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) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21641 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251303 -5.7251225 -3.2463327 -3.2463269 -3.2395382 -3.2395246 -3.2140886 -3.2140709 -1.9865167 -1.9864075 -1.9844666 -1.9840574 -1.9820056 -1.9819350 -1.9818526 -1.9817662 -1.9784188 -1.9782760 -1.9782089 -1.9779671 -1.9771035 -1.9768611 -1.9765913 -1.9762241 -1.9748321 -1.9743528 -1.9731014 -1.9727983 -0.3748469 -0.1997210 -0.1250973 -0.0939568 0.2289670 0.2844514 0.3354738 0.4038266 0.4087272 0.4097316 0.4502020 0.5093638 0.5176251 0.5396569 0.5739248 0.5784843 0.5878043 0.5968199 0.6483050 0.7274938 0.7477344 0.8251174 0.8448820 0.9783253 0.9809499 1.0191029 1.1563449 1.1716878 1.3180792 1.3525248 1.4044047 1.4203499 1.4212704 1.5571675 1.6057308 1.6212987 1.6275464 1.6544697 1.6820600 1.7249103 1.7604883 1.8329066 1.8423248 1.8783079 1.9147300 1.9599006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21696 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251297 -5.7251220 -3.2463398 -3.2463336 -3.2395373 -3.2395237 -3.2140876 -3.2140700 -1.9864883 -1.9863931 -1.9844603 -1.9840525 -1.9820032 -1.9819244 -1.9818469 -1.9817626 -1.9783774 -1.9782770 -1.9781970 -1.9779625 -1.9770838 -1.9768577 -1.9765594 -1.9762163 -1.9747991 -1.9743526 -1.9731005 -1.9727976 -0.3745624 -0.1995051 -0.1248636 -0.0937458 0.2292706 0.2846766 0.3354778 0.4038757 0.4080731 0.4098860 0.4502985 0.5091065 0.5173538 0.5396422 0.5738504 0.5784666 0.5876646 0.5968060 0.6482053 0.7269648 0.7477218 0.8246312 0.8441901 0.9782888 0.9807273 1.0192186 1.1556905 1.1720422 1.3174965 1.3517332 1.4038658 1.4197140 1.4211767 1.5571863 1.6059219 1.6215234 1.6275326 1.6548130 1.6826562 1.7252321 1.7607930 1.8332623 1.8418289 1.8794032 1.9161598 1.9593727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10160.707 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21751 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251292 -5.7251214 -3.2463470 -3.2463408 -3.2395365 -3.2395230 -3.2140869 -3.2140694 -1.9864836 -1.9863885 -1.9844622 -1.9840548 -1.9820041 -1.9819183 -1.9818413 -1.9817642 -1.9783789 -1.9782790 -1.9781988 -1.9779647 -1.9770834 -1.9768577 -1.9765572 -1.9762145 -1.9747985 -1.9743526 -1.9730999 -1.9727975 -0.3742773 -0.1992889 -0.1246294 -0.0935344 0.2295747 0.2849019 0.3354814 0.4039242 0.4074181 0.4100396 0.4503940 0.5088468 0.5170798 0.5396262 0.5737765 0.5784456 0.5875181 0.5967867 0.6481064 0.7264386 0.7477091 0.8241463 0.8435000 0.9782512 0.9805026 1.0193290 1.1550360 1.1723962 1.3169154 1.3509400 1.4033271 1.4190801 1.4210844 1.5572047 1.6060912 1.6217462 1.6275164 1.6551550 1.6832668 1.7255411 1.7610969 1.8335995 1.8413383 1.8804911 1.9175855 1.9588395 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21806 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251285 -5.7251209 -3.2463523 -3.2463480 -3.2395355 -3.2395222 -3.2140860 -3.2140663 -1.9865002 -1.9864149 -1.9844911 -1.9840879 -1.9819961 -1.9819254 -1.9818710 -1.9817658 -1.9784071 -1.9782762 -1.9781770 -1.9779609 -1.9770795 -1.9768541 -1.9765548 -1.9762129 -1.9747982 -1.9743293 -1.9731041 -1.9728066 -0.3739916 -0.1990721 -0.1243948 -0.0933225 0.2298795 0.2851278 0.3354843 0.4039757 0.4067622 0.4101905 0.4504942 0.5085847 0.5168153 0.5396049 0.5737059 0.5784264 0.5873710 0.5967697 0.6480077 0.7259146 0.7476981 0.8236801 0.8428116 0.9782125 0.9802758 1.0194378 1.1543801 1.1727525 1.3163333 1.3501379 1.4027838 1.4184438 1.4209935 1.5572203 1.6062375 1.6219694 1.6274942 1.6554962 1.6838932 1.7258493 1.7613985 1.8339250 1.8408509 1.8815728 1.9190109 1.9582999 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4354.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21861 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251279 -5.7251203 -3.2463595 -3.2463552 -3.2395347 -3.2395215 -3.2140854 -3.2140657 -1.9864955 -1.9864104 -1.9844931 -1.9840903 -1.9819974 -1.9819194 -1.9818650 -1.9817672 -1.9784087 -1.9782782 -1.9781789 -1.9779632 -1.9770791 -1.9768541 -1.9765525 -1.9762111 -1.9747976 -1.9743294 -1.9731035 -1.9728065 -0.3737051 -0.1988553 -0.1241596 -0.0931103 0.2301849 0.2853535 0.3354873 0.4040240 0.4061054 0.4103424 0.4505899 0.5083221 0.5165377 0.5395887 0.5736333 0.5784054 0.5872235 0.5967517 0.6479116 0.7253939 0.7476854 0.8231990 0.8421255 0.9781741 0.9800476 1.0195462 1.1537261 1.1731076 1.3157556 1.3493419 1.4022462 1.4178146 1.4209061 1.5572409 1.6063639 1.6221935 1.6274867 1.6558367 1.6845311 1.7261580 1.7617007 1.8342398 1.8403720 1.8826474 1.9204400 1.9577622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21916 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251273 -5.7251198 -3.2463667 -3.2463624 -3.2395339 -3.2395207 -3.2140847 -3.2140651 -1.9864908 -1.9864059 -1.9844951 -1.9840927 -1.9819986 -1.9819134 -1.9818591 -1.9817687 -1.9784104 -1.9782802 -1.9781809 -1.9779655 -1.9770787 -1.9768541 -1.9765503 -1.9762094 -1.9747970 -1.9743294 -1.9731030 -1.9728065 -0.3734180 -0.1986381 -0.1239240 -0.0928976 0.2304909 0.2855793 0.3354900 0.4040721 0.4054477 0.4104935 0.4506858 0.5080580 0.5162584 0.5395724 0.5735614 0.5783843 0.5870755 0.5967343 0.6478169 0.7248760 0.7476727 0.8227197 0.8414415 0.9781352 0.9798176 1.0196536 1.1530723 1.1734633 1.3151796 1.3485446 1.4017090 1.4171878 1.4208212 1.5572626 1.6064694 1.6224183 1.6274836 1.6561766 1.6851821 1.7264667 1.7620022 1.8345433 1.8398990 1.8837148 1.9218707 1.9572220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.21971 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251268 -5.7251192 -3.2463739 -3.2463696 -3.2395332 -3.2395199 -3.2140841 -3.2140645 -1.9864860 -1.9864014 -1.9844970 -1.9840952 -1.9819999 -1.9819075 -1.9818531 -1.9817701 -1.9784120 -1.9782822 -1.9781828 -1.9779678 -1.9770783 -1.9768541 -1.9765480 -1.9762076 -1.9747964 -1.9743294 -1.9731024 -1.9728064 -0.3731303 -0.1984207 -0.1236879 -0.0926846 0.2307976 0.2858052 0.3354924 0.4041201 0.4047893 0.4106436 0.4507818 0.5077924 0.5159775 0.5395561 0.5734901 0.5783632 0.5869270 0.5967175 0.6477236 0.7243609 0.7476601 0.8222424 0.8407595 0.9780959 0.9795858 1.0197600 1.1524188 1.1738196 1.3146054 1.3477460 1.4011725 1.4165634 1.4207387 1.5572853 1.6065542 1.6226436 1.6274847 1.6565157 1.6858456 1.7267753 1.7623029 1.8348355 1.8394322 1.8847748 1.9233029 1.9566794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22026 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251262 -5.7251186 -3.2463811 -3.2463768 -3.2395324 -3.2395191 -3.2140834 -3.2140638 -1.9864813 -1.9863969 -1.9844990 -1.9840976 -1.9820012 -1.9819016 -1.9818471 -1.9817715 -1.9784136 -1.9782842 -1.9781848 -1.9779701 -1.9770779 -1.9768541 -1.9765458 -1.9762059 -1.9747958 -1.9743294 -1.9731018 -1.9728064 -0.3728419 -0.1982030 -0.1234512 -0.0924712 0.2311048 0.2860313 0.3354945 0.4041301 0.4041680 0.4107929 0.4508779 0.5075255 0.5156948 0.5395398 0.5734194 0.5783421 0.5867779 0.5967014 0.6476317 0.7238487 0.7476475 0.8217670 0.8400796 0.9780561 0.9793522 1.0198653 1.1517655 1.1741765 1.3140330 1.3469461 1.4006367 1.4159413 1.4206586 1.5573091 1.6066188 1.6228696 1.6274902 1.6568540 1.6865210 1.7270837 1.7626030 1.8351166 1.8389716 1.8858271 1.9247366 1.9561344 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22081 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251256 -5.7251181 -3.2463883 -3.2463840 -3.2395316 -3.2395184 -3.2140828 -3.2140632 -1.9864766 -1.9863923 -1.9845010 -1.9841000 -1.9820026 -1.9818958 -1.9818411 -1.9817727 -1.9784153 -1.9782863 -1.9781867 -1.9779724 -1.9770775 -1.9768541 -1.9765435 -1.9762041 -1.9747951 -1.9743294 -1.9731012 -1.9728064 -0.3725528 -0.1979850 -0.1232141 -0.0922573 0.2314126 0.2862575 0.3354963 0.4034701 0.4042157 0.4109412 0.4509742 0.5072571 0.5154105 0.5395234 0.5733495 0.5783210 0.5866284 0.5966859 0.6475412 0.7233392 0.7476349 0.8212936 0.8394017 0.9780158 0.9791168 1.0199696 1.1511125 1.1745339 1.3134623 1.3461450 1.4001015 1.4153217 1.4205809 1.5573338 1.6066636 1.6230962 1.6274999 1.6571916 1.6872079 1.7273920 1.7629023 1.8353865 1.8385173 1.8868714 1.9261718 1.9555868 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22137 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251251 -5.7251175 -3.2463955 -3.2463912 -3.2395308 -3.2395176 -3.2140821 -3.2140626 -1.9864719 -1.9863878 -1.9845030 -1.9841025 -1.9820040 -1.9818900 -1.9818350 -1.9817739 -1.9784169 -1.9782883 -1.9781887 -1.9779747 -1.9770771 -1.9768542 -1.9765413 -1.9762023 -1.9747945 -1.9743294 -1.9731006 -1.9728063 -0.3722630 -0.1977666 -0.1229766 -0.0920431 0.2317211 0.2864838 0.3354977 0.4028094 0.4042633 0.4110886 0.4510706 0.5069873 0.5151244 0.5395069 0.5732802 0.5782998 0.5864783 0.5966711 0.6474520 0.7228326 0.7476223 0.8208221 0.8387259 0.9779750 0.9788796 1.0200728 1.1504598 1.1748919 1.3128935 1.3453426 1.3995670 1.4147045 1.4205055 1.5573594 1.6066889 1.6233233 1.6275138 1.6575284 1.6879057 1.7277002 1.7632009 1.8356453 1.8380695 1.8879073 1.9276085 1.9550366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22192 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251245 -5.7251170 -3.2464027 -3.2463984 -3.2395300 -3.2395168 -3.2140814 -3.2140619 -1.9864672 -1.9863833 -1.9845050 -1.9841049 -1.9820053 -1.9818844 -1.9818290 -1.9817751 -1.9784186 -1.9782903 -1.9781906 -1.9779770 -1.9770767 -1.9768542 -1.9765390 -1.9762005 -1.9747939 -1.9743295 -1.9731001 -1.9728063 -0.3719726 -0.1975480 -0.1227385 -0.0918285 0.2320302 0.2867102 0.3354989 0.4021481 0.4043108 0.4112349 0.4511671 0.5067161 0.5148367 0.5394904 0.5732115 0.5782786 0.5863278 0.5966568 0.6473641 0.7223288 0.7476098 0.8203526 0.8380522 0.9779338 0.9786406 1.0201749 1.1498075 1.1752505 1.3123265 1.3445391 1.3990333 1.4140897 1.4204325 1.5573860 1.6066953 1.6235512 1.6275318 1.6578645 1.6886140 1.7280082 1.7634989 1.8358930 1.8376283 1.8889346 1.9290465 1.9544839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22247 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251239 -5.7251164 -3.2464100 -3.2464057 -3.2395292 -3.2395160 -3.2140808 -3.2140613 -1.9864624 -1.9863788 -1.9845070 -1.9841073 -1.9820067 -1.9818788 -1.9818229 -1.9817760 -1.9784202 -1.9782923 -1.9781926 -1.9779793 -1.9770762 -1.9768542 -1.9765367 -1.9761988 -1.9747933 -1.9743295 -1.9730995 -1.9728062 -0.3716816 -0.1973291 -0.1224999 -0.0916135 0.2323399 0.2869367 0.3354998 0.4014861 0.4043581 0.4113803 0.4512638 0.5064435 0.5145473 0.5394738 0.5731434 0.5782573 0.5861767 0.5966432 0.6472776 0.7218278 0.7475972 0.8198850 0.8373806 0.9778920 0.9783998 1.0202759 1.1491555 1.1756097 1.3117613 1.3437344 1.3985004 1.4134773 1.4203618 1.5574135 1.6066832 1.6237796 1.6275539 1.6581997 1.6893320 1.7283161 1.7637962 1.8361296 1.8371938 1.8899529 1.9304858 1.9539285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22302 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251234 -5.7251159 -3.2464172 -3.2464129 -3.2395284 -3.2395153 -3.2140801 -3.2140607 -1.9864577 -1.9863743 -1.9845090 -1.9841098 -1.9820081 -1.9818734 -1.9818168 -1.9817769 -1.9784218 -1.9782943 -1.9781945 -1.9779816 -1.9770758 -1.9768542 -1.9765344 -1.9761970 -1.9747927 -1.9743295 -1.9730989 -1.9728062 -0.3713898 -0.1971099 -0.1222609 -0.0913980 0.2326501 0.2871632 0.3355003 0.4008234 0.4044053 0.4115246 0.4513605 0.5061696 0.5142563 0.5394571 0.5730760 0.5782360 0.5860251 0.5966303 0.6471924 0.7213297 0.7475847 0.8194195 0.8367111 0.9778496 0.9781571 1.0203758 1.1485038 1.1759694 1.3111981 1.3429285 1.3979683 1.4128674 1.4202935 1.5574418 1.6066531 1.6240086 1.6275799 1.6585342 1.6900593 1.7286237 1.7640929 1.8363552 1.8367662 1.8909619 1.9319265 1.9533704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22357 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251228 -5.7251153 -3.2464244 -3.2464201 -3.2395276 -3.2395145 -3.2140794 -3.2140600 -1.9864530 -1.9863697 -1.9845109 -1.9841122 -1.9820095 -1.9818682 -1.9818107 -1.9817776 -1.9784235 -1.9782963 -1.9781965 -1.9779839 -1.9770754 -1.9768542 -1.9765322 -1.9761952 -1.9747921 -1.9743295 -1.9730983 -1.9728061 -0.3710975 -0.1968904 -0.1220214 -0.0911822 0.2329610 0.2873898 0.3355006 0.4001602 0.4044523 0.4116679 0.4514574 0.5058943 0.5139635 0.5394404 0.5730093 0.5782147 0.5858730 0.5966179 0.6471084 0.7208344 0.7475722 0.8189560 0.8360437 0.9778068 0.9779127 1.0204746 1.1478525 1.1763297 1.3106367 1.3421215 1.3974370 1.4122600 1.4202274 1.5574710 1.6066054 1.6242383 1.6276098 1.6588679 1.6907954 1.7289312 1.7643890 1.8363456 1.8365698 1.8919612 1.9333684 1.9528097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22412 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251222 -5.7251147 -3.2464316 -3.2464274 -3.2395268 -3.2395137 -3.2140788 -3.2140594 -1.9864482 -1.9863652 -1.9845129 -1.9841146 -1.9820109 -1.9818631 -1.9818045 -1.9817781 -1.9784251 -1.9782983 -1.9781984 -1.9779862 -1.9770750 -1.9768542 -1.9765299 -1.9761934 -1.9747915 -1.9743295 -1.9730977 -1.9728061 -0.3708044 -0.1966707 -0.1217814 -0.0909660 0.2332725 0.2876165 0.3355005 0.3994964 0.4044991 0.4118100 0.4515544 0.5056177 0.5136692 0.5394236 0.5729431 0.5781934 0.5857205 0.5966062 0.6470258 0.7203419 0.7475598 0.8184944 0.8353784 0.9776664 0.9777633 1.0205723 1.1472016 1.1766905 1.3100772 1.3413134 1.3969066 1.4116551 1.4201636 1.5575010 1.6065406 1.6244685 1.6276434 1.6592008 1.6915396 1.7292385 1.7646845 1.8359322 1.8367735 1.8929505 1.9348115 1.9522462 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22467 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251216 -5.7251142 -3.2464389 -3.2464346 -3.2395260 -3.2395129 -3.2140781 -3.2140588 -1.9864435 -1.9863607 -1.9845149 -1.9841171 -1.9820124 -1.9818583 -1.9817984 -1.9817784 -1.9784268 -1.9783003 -1.9782004 -1.9779885 -1.9770746 -1.9768542 -1.9765276 -1.9761917 -1.9747908 -1.9743296 -1.9730971 -1.9728061 -0.3705107 -0.1964506 -0.1215409 -0.0907494 0.2335846 0.2878432 0.3355001 0.3988321 0.4045458 0.4119511 0.4516516 0.5053399 0.5133731 0.5394067 0.5728776 0.5781720 0.5855674 0.5965951 0.6469444 0.7198523 0.7475473 0.8180349 0.8347152 0.9774183 0.9777193 1.0206689 1.1465511 1.1770519 1.3095196 1.3405041 1.3963772 1.4110526 1.4201020 1.5575318 1.6064593 1.6246994 1.6276806 1.6595329 1.6922913 1.7295457 1.7649795 1.8355261 1.8369663 1.8939293 1.9362557 1.9516800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22522 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251211 -5.7251136 -3.2464461 -3.2464419 -3.2395252 -3.2395122 -3.2140775 -3.2140581 -1.9864388 -1.9863561 -1.9845169 -1.9841195 -1.9820138 -1.9818538 -1.9817922 -1.9817783 -1.9784284 -1.9783024 -1.9782023 -1.9779908 -1.9770742 -1.9768542 -1.9765253 -1.9761899 -1.9747902 -1.9743296 -1.9730965 -1.9728060 -0.3702164 -0.1962303 -0.1213000 -0.0905324 0.2338973 0.2880699 0.3354994 0.3981673 0.4045924 0.4120910 0.4517488 0.5050607 0.5130754 0.5393897 0.5728127 0.5781506 0.5854137 0.5965847 0.6468643 0.7193656 0.7475349 0.8175775 0.8340542 0.9771683 0.9776748 1.0207643 1.1459010 1.1774139 1.3089639 1.3396939 1.3958487 1.4104526 1.4200427 1.5575633 1.6063619 1.6249309 1.6277213 1.6598642 1.6930501 1.7298525 1.7652739 1.8351274 1.8371484 1.8948974 1.9377011 1.9511111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22577 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251205 -5.7251131 -3.2464534 -3.2464491 -3.2395244 -3.2395114 -3.2140768 -3.2140575 -1.9864340 -1.9863516 -1.9845189 -1.9841220 -1.9820153 -1.9818496 -1.9817861 -1.9817779 -1.9784300 -1.9783044 -1.9782043 -1.9779931 -1.9770737 -1.9768543 -1.9765230 -1.9761881 -1.9747896 -1.9743296 -1.9730959 -1.9728060 -0.3699214 -0.1960097 -0.1210586 -0.0903150 0.2342106 0.2882966 0.3354984 0.3975020 0.4046388 0.4122298 0.4518462 0.5047803 0.5127761 0.5393727 0.5727484 0.5781291 0.5852596 0.5965748 0.6467854 0.7188817 0.7475225 0.8171221 0.8333953 0.9769165 0.9776296 1.0208585 1.1452514 1.1777764 1.3084103 1.3388825 1.3953211 1.4098552 1.4199856 1.5575955 1.6062490 1.6251630 1.6277654 1.6601946 1.6938152 1.7301592 1.7655677 1.8347364 1.8373197 1.8958542 1.9391475 1.9505394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22632 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251199 -5.7251125 -3.2464606 -3.2464564 -3.2395236 -3.2395106 -3.2140761 -3.2140568 -1.9864293 -1.9863471 -1.9845209 -1.9841244 -1.9820167 -1.9818458 -1.9817799 -1.9817771 -1.9784317 -1.9783064 -1.9782062 -1.9779954 -1.9770733 -1.9768543 -1.9765207 -1.9761863 -1.9747890 -1.9743296 -1.9730953 -1.9728059 -0.3696257 -0.1957889 -0.1208167 -0.0900973 0.2345245 0.2885233 0.3354970 0.3968364 0.4046850 0.4123674 0.4519437 0.5044987 0.5124752 0.5393556 0.5726848 0.5781077 0.5851050 0.5965656 0.6467078 0.7184007 0.7475101 0.8166687 0.8327386 0.9766628 0.9775838 1.0209515 1.1446022 1.1781394 1.3078585 1.3380702 1.3947946 1.4092602 1.4199307 1.5576284 1.6061210 1.6253957 1.6278127 1.6605242 1.6945863 1.7304657 1.7658611 1.8343532 1.8374805 1.8967995 1.9405950 1.9499649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22687 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251194 -5.7251119 -3.2464678 -3.2464636 -3.2395228 -3.2395098 -3.2140755 -3.2140562 -1.9864245 -1.9863425 -1.9845229 -1.9841268 -1.9820182 -1.9818425 -1.9817759 -1.9817737 -1.9784333 -1.9783084 -1.9782082 -1.9779977 -1.9770729 -1.9768543 -1.9765184 -1.9761845 -1.9747883 -1.9743296 -1.9730947 -1.9728059 -0.3693294 -0.1955677 -0.1205743 -0.0898791 0.2348390 0.2887500 0.3354954 0.3961703 0.4047311 0.4125037 0.4520413 0.5042159 0.5121726 0.5393384 0.5726217 0.5780862 0.5849498 0.5965570 0.6466313 0.7179226 0.7474978 0.8162174 0.8320841 0.9764073 0.9775374 1.0210434 1.1439535 1.1785031 1.3073088 1.3372568 1.3942692 1.4086678 1.4198780 1.5576620 1.6059783 1.6256290 1.6278632 1.6608530 1.6953626 1.7307718 1.7661539 1.8339779 1.8376306 1.8977328 1.9420434 1.9493876 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22742 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251188 -5.7251114 -3.2464751 -3.2464709 -3.2395220 -3.2395090 -3.2140748 -3.2140556 -1.9864198 -1.9863380 -1.9845248 -1.9841293 -1.9820196 -1.9818396 -1.9817741 -1.9817675 -1.9784350 -1.9783104 -1.9782101 -1.9780000 -1.9770725 -1.9768543 -1.9765161 -1.9761827 -1.9747877 -1.9743296 -1.9730942 -1.9728058 -0.3690324 -0.1953463 -0.1203315 -0.0896606 0.2351540 0.2889767 0.3354933 0.3955039 0.4047770 0.4126388 0.4521390 0.5039318 0.5118684 0.5393211 0.5725592 0.5780647 0.5847942 0.5965490 0.6465561 0.7174473 0.7474854 0.8157682 0.8314318 0.9761499 0.9774903 1.0211341 1.1433052 1.1788672 1.3067611 1.3364425 1.3937448 1.4080779 1.4198274 1.5576962 1.6058216 1.6258629 1.6279167 1.6611809 1.6961436 1.7310778 1.7664463 1.8336108 1.8377703 1.8986537 1.9434928 1.9488075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10160.707 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22797 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251182 -5.7251108 -3.2464824 -3.2464781 -3.2395212 -3.2395083 -3.2140741 -3.2140549 -1.9864151 -1.9863335 -1.9845268 -1.9841317 -1.9820211 -1.9818373 -1.9817719 -1.9817613 -1.9784366 -1.9783124 -1.9782121 -1.9780023 -1.9770721 -1.9768543 -1.9765138 -1.9761809 -1.9747871 -1.9743297 -1.9730936 -1.9728058 -0.3687348 -0.1951247 -0.1200882 -0.0894416 0.2354697 0.2892033 0.3354910 0.3948371 0.4048228 0.4127727 0.4522369 0.5036467 0.5115626 0.5393037 0.5724974 0.5780431 0.5846380 0.5965416 0.6464821 0.7169749 0.7474731 0.8153211 0.8307816 0.9758906 0.9774427 1.0212236 1.1426575 1.1792319 1.3062154 1.3356272 1.3932215 1.4074906 1.4197790 1.5577310 1.6056512 1.6260975 1.6279731 1.6615080 1.6969287 1.7313834 1.7667382 1.8332520 1.8378997 1.8995618 1.9449430 1.9482247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10160.707 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22852 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251176 -5.7251102 -3.2464896 -3.2464854 -3.2395204 -3.2395075 -3.2140735 -3.2140543 -1.9864103 -1.9863289 -1.9845288 -1.9841342 -1.9820226 -1.9818355 -1.9817691 -1.9817551 -1.9784382 -1.9783145 -1.9782140 -1.9780046 -1.9770716 -1.9768543 -1.9765115 -1.9761791 -1.9747865 -1.9743297 -1.9730930 -1.9728057 -0.3684365 -0.1949028 -0.1198444 -0.0892223 0.2357859 0.2894299 0.3354884 0.3941701 0.4048683 0.4129052 0.4523348 0.5033603 0.5112552 0.5392862 0.5724361 0.5780215 0.5844813 0.5965348 0.6464092 0.7165054 0.7474608 0.8148761 0.8301336 0.9756295 0.9773943 1.0213119 1.1420102 1.1795972 1.3056717 1.3348110 1.3926994 1.4069058 1.4197328 1.5577664 1.6054676 1.6263326 1.6280322 1.6618342 1.6977174 1.7316888 1.7670296 1.8329016 1.8380187 1.9004566 1.9463941 1.9476391 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22907 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251171 -5.7251097 -3.2464969 -3.2464927 -3.2395196 -3.2395067 -3.2140728 -3.2140537 -1.9864056 -1.9863244 -1.9845308 -1.9841366 -1.9820240 -1.9818343 -1.9817657 -1.9817489 -1.9784399 -1.9783165 -1.9782160 -1.9780069 -1.9770712 -1.9768543 -1.9765091 -1.9761773 -1.9747858 -1.9743297 -1.9730924 -1.9728057 -0.3681376 -0.1946806 -0.1196002 -0.0890027 0.2361028 0.2896563 0.3354854 0.3935029 0.4049137 0.4130364 0.4524329 0.5030729 0.5109463 0.5392686 0.5723754 0.5779999 0.5843241 0.5965287 0.6463376 0.7160388 0.7474485 0.8144332 0.8294879 0.9753664 0.9773453 1.0213989 1.1413635 1.1799629 1.3051301 1.3339938 1.3921784 1.4063236 1.4196887 1.5578024 1.6052712 1.6265684 1.6280940 1.6621595 1.6985091 1.7319938 1.7673205 1.8325600 1.8381276 1.9013377 1.9470507 1.9478460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10160.707 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3386.902 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.22963 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251165 -5.7251091 -3.2465042 -3.2465000 -3.2395188 -3.2395059 -3.2140721 -3.2140530 -1.9864008 -1.9863199 -1.9845328 -1.9841391 -1.9820255 -1.9818334 -1.9817620 -1.9817427 -1.9784415 -1.9783185 -1.9782179 -1.9780092 -1.9770708 -1.9768544 -1.9765068 -1.9761755 -1.9747852 -1.9743297 -1.9730918 -1.9728057 -0.3678380 -0.1944582 -0.1193554 -0.0887826 0.2364202 0.2898827 0.3354820 0.3928354 0.4049589 0.4131662 0.4525310 0.5027844 0.5106357 0.5392509 0.5723153 0.5779783 0.5841664 0.5965231 0.6462670 0.7155750 0.7474363 0.8139924 0.8288444 0.9751015 0.9772956 1.0214847 1.1407174 1.1803293 1.3045905 1.3331757 1.3916586 1.4057440 1.4196466 1.5578389 1.6050626 1.6268047 1.6281584 1.6624839 1.6993032 1.7322986 1.7676111 1.8322272 1.8382264 1.9022046 1.9464596 1.9492986 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23018 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251159 -5.7251086 -3.2465114 -3.2465072 -3.2395180 -3.2395051 -3.2140715 -3.2140524 -1.9863961 -1.9863153 -1.9845348 -1.9841415 -1.9820270 -1.9818330 -1.9817578 -1.9817365 -1.9784432 -1.9783205 -1.9782199 -1.9780115 -1.9770704 -1.9768544 -1.9765045 -1.9761736 -1.9747846 -1.9743297 -1.9730912 -1.9728056 -0.3675378 -0.1942355 -0.1191103 -0.0885622 0.2367382 0.2901090 0.3354784 0.3921677 0.4050040 0.4132946 0.4526293 0.5024948 0.5103236 0.5392331 0.5722558 0.5779566 0.5840082 0.5965181 0.6461976 0.7151142 0.7474240 0.8135538 0.8282031 0.9748347 0.9772452 1.0215692 1.1400718 1.1806961 1.3040530 1.3323568 1.3911401 1.4051670 1.4196067 1.5578759 1.6048421 1.6270417 1.6282252 1.6628074 1.7000992 1.7326030 1.7679012 1.8319035 1.8383152 1.9030570 1.9458657 1.9507518 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23073 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251153 -5.7251080 -3.2465187 -3.2465145 -3.2395172 -3.2395044 -3.2140708 -3.2140517 -1.9863913 -1.9863108 -1.9845367 -1.9841440 -1.9820285 -1.9818330 -1.9817532 -1.9817302 -1.9784448 -1.9783225 -1.9782218 -1.9780138 -1.9770699 -1.9768544 -1.9765022 -1.9761718 -1.9747839 -1.9743298 -1.9730906 -1.9728056 -0.3672369 -0.1940125 -0.1188646 -0.0883413 0.2370567 0.2903351 0.3354744 0.3914999 0.4050488 0.4134216 0.4527277 0.5022042 0.5100098 0.5392152 0.5721968 0.5779349 0.5838494 0.5965138 0.6461294 0.7146562 0.7474118 0.8131172 0.8275640 0.9745660 0.9771942 1.0216525 1.1394268 1.1810635 1.3035177 1.3315369 1.3906228 1.4045926 1.4195688 1.5579134 1.6046101 1.6272792 1.6282943 1.6631299 1.7008966 1.7329071 1.7681909 1.8315891 1.8383941 1.9038944 1.9452691 1.9522058 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23128 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251148 -5.7251074 -3.2465260 -3.2465218 -3.2395164 -3.2395036 -3.2140701 -3.2140511 -1.9863866 -1.9863063 -1.9845387 -1.9841464 -1.9820300 -1.9818332 -1.9817484 -1.9817240 -1.9784465 -1.9783246 -1.9782238 -1.9780161 -1.9770695 -1.9768544 -1.9764998 -1.9761700 -1.9747833 -1.9743298 -1.9730900 -1.9728055 -0.3669353 -0.1937894 -0.1186185 -0.0881201 0.2373759 0.2905611 0.3354700 0.3908320 0.4050935 0.4135472 0.4528262 0.5019126 0.5096946 0.5391972 0.5721384 0.5779132 0.5836902 0.5965100 0.6460623 0.7142011 0.7473996 0.8126829 0.8269272 0.9742954 0.9771424 1.0217345 1.1387823 1.1814314 1.3029844 1.3307163 1.3901069 1.4040207 1.4195330 1.5579513 1.6043670 1.6275174 1.6283657 1.6634516 1.7016947 1.7332108 1.7684803 1.8312841 1.8384633 1.9047162 1.9446698 1.9536603 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23183 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251142 -5.7251069 -3.2465332 -3.2465291 -3.2395156 -3.2395028 -3.2140695 -3.2140505 -1.9863818 -1.9863017 -1.9845407 -1.9841488 -1.9820315 -1.9818337 -1.9817433 -1.9817177 -1.9784481 -1.9783266 -1.9782257 -1.9780184 -1.9770691 -1.9768544 -1.9764975 -1.9761682 -1.9747827 -1.9743298 -1.9730894 -1.9728055 -0.3666331 -0.1935659 -0.1183719 -0.0878986 0.2376956 0.2907869 0.3354654 0.3901641 0.4051379 0.4136712 0.4529247 0.5016201 0.5093777 0.5391791 0.5720806 0.5778914 0.5835304 0.5965068 0.6459962 0.7137489 0.7473874 0.8122507 0.8262927 0.9740229 0.9770898 1.0218152 1.1381385 1.1817998 1.3024532 1.3298948 1.3895922 1.4034516 1.4194992 1.5579896 1.6041133 1.6277562 1.6284393 1.6637723 1.7024930 1.7335142 1.7687692 1.8309889 1.8385228 1.9055221 1.9440679 1.9551153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23238 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251136 -5.7251063 -3.2465405 -3.2465364 -3.2395148 -3.2395020 -3.2140688 -3.2140498 -1.9863771 -1.9862972 -1.9845427 -1.9841513 -1.9820329 -1.9818344 -1.9817380 -1.9817115 -1.9784497 -1.9783286 -1.9782277 -1.9780207 -1.9770686 -1.9768544 -1.9764952 -1.9761664 -1.9747820 -1.9743298 -1.9730887 -1.9728054 -0.3663303 -0.1933423 -0.1181249 -0.0876766 0.2380159 0.2910125 0.3354604 0.3894961 0.4051822 0.4137937 0.4530234 0.5013266 0.5090594 0.5391608 0.5720233 0.5778697 0.5833701 0.5965042 0.6459313 0.7132996 0.7473753 0.8118206 0.8256605 0.9737485 0.9770366 1.0218946 1.1374953 1.1821688 1.3019242 1.3290725 1.3890789 1.4028850 1.4194675 1.5580284 1.6038492 1.6279956 1.6285149 1.6640921 1.7032910 1.7338171 1.7690578 1.8307035 1.8385728 1.9063117 1.9434633 1.9565708 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23293 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251130 -5.7251057 -3.2465478 -3.2465437 -3.2395140 -3.2395012 -3.2140681 -3.2140492 -1.9863723 -1.9862926 -1.9845447 -1.9841537 -1.9820344 -1.9818353 -1.9817325 -1.9817052 -1.9784514 -1.9783306 -1.9782296 -1.9780230 -1.9770682 -1.9768544 -1.9764928 -1.9761645 -1.9747814 -1.9743298 -1.9730881 -1.9728054 -0.3660268 -0.1931184 -0.1178774 -0.0874543 0.2383367 0.2912379 0.3354550 0.3888282 0.4052263 0.4139147 0.4531222 0.5010322 0.5087395 0.5391425 0.5719666 0.5778479 0.5832093 0.5965022 0.6458675 0.7128532 0.7473631 0.8113928 0.8250305 0.9734721 0.9769826 1.0219726 1.1368527 1.1825383 1.3013974 1.3282494 1.3885669 1.4023211 1.4194378 1.5580675 1.6035752 1.6282355 1.6285925 1.6644109 1.7040881 1.7341197 1.7693461 1.8304283 1.8386135 1.9070843 1.9428561 1.9580267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23348 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251125 -5.7251052 -3.2465551 -3.2465510 -3.2395132 -3.2395005 -3.2140675 -3.2140486 -1.9863675 -1.9862881 -1.9845466 -1.9841562 -1.9820359 -1.9818362 -1.9817269 -1.9816990 -1.9784530 -1.9783326 -1.9782316 -1.9780253 -1.9770678 -1.9768545 -1.9764905 -1.9761627 -1.9747808 -1.9743299 -1.9730875 -1.9728053 -0.3657227 -0.1928943 -0.1176294 -0.0872317 0.2386581 0.2914630 0.3354493 0.3881603 0.4052702 0.4140340 0.4532211 0.5007369 0.5084181 0.5391240 0.5719104 0.5778260 0.5830480 0.5965008 0.6458047 0.7124097 0.7473510 0.8109671 0.8244028 0.9731939 0.9769278 1.0220494 1.1362107 1.1829083 1.3008727 1.3274255 1.3880564 1.4017598 1.4194100 1.5581069 1.6032915 1.6284761 1.6286721 1.6647288 1.7048838 1.7344218 1.7696340 1.8301635 1.8386448 1.9078396 1.9422464 1.9594830 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2903.059 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23403 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251119 -5.7251046 -3.2465624 -3.2465583 -3.2395124 -3.2394997 -3.2140668 -3.2140479 -1.9863628 -1.9862836 -1.9845486 -1.9841586 -1.9820374 -1.9818374 -1.9817212 -1.9816927 -1.9784547 -1.9783346 -1.9782335 -1.9780277 -1.9770673 -1.9768545 -1.9764881 -1.9761609 -1.9747801 -1.9743299 -1.9730869 -1.9728053 -0.3654179 -0.1926699 -0.1173810 -0.0870086 0.2389801 0.2916880 0.3354432 0.3874925 0.4053139 0.4141518 0.4533200 0.5004408 0.5080951 0.5391053 0.5718548 0.5778042 0.5828862 0.5964999 0.6457430 0.7119691 0.7473389 0.8105436 0.8237774 0.9729137 0.9768722 1.0221248 1.1355695 1.1832788 1.3003503 1.3266009 1.3875473 1.4012012 1.4193843 1.5581467 1.6029985 1.6287173 1.6287534 1.6650456 1.7056775 1.7347235 1.7699216 1.8299092 1.8386670 1.9085772 1.9416341 1.9609396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3386.902 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23458 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251113 -5.7251041 -3.2465697 -3.2465656 -3.2395116 -3.2394989 -3.2140661 -3.2140473 -1.9863580 -1.9862790 -1.9845506 -1.9841611 -1.9820389 -1.9818386 -1.9817154 -1.9816864 -1.9784563 -1.9783367 -1.9782355 -1.9780300 -1.9770669 -1.9768545 -1.9764858 -1.9761591 -1.9747795 -1.9743299 -1.9730863 -1.9728052 -0.3651125 -0.1924453 -0.1171321 -0.0867852 0.2393026 0.2919126 0.3354368 0.3868249 0.4053574 0.4142678 0.4534191 0.5001439 0.5077707 0.5390866 0.5717997 0.5777823 0.5827239 0.5964997 0.6456824 0.7115313 0.7473268 0.8101223 0.8231543 0.9726316 0.9768159 1.0221989 1.1349289 1.1836499 1.2998300 1.3257755 1.3870397 1.4006453 1.4193605 1.5581868 1.6026966 1.6288366 1.6289591 1.6653615 1.7064688 1.7350247 1.7702088 1.8296658 1.8386802 1.9092966 1.9410193 1.9623965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23513 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251107 -5.7251035 -3.2465770 -3.2465729 -3.2395108 -3.2394981 -3.2140654 -3.2140466 -1.9863533 -1.9862745 -1.9845526 -1.9841635 -1.9820404 -1.9818398 -1.9817094 -1.9816802 -1.9784579 -1.9783387 -1.9782374 -1.9780323 -1.9770665 -1.9768545 -1.9764834 -1.9761572 -1.9747788 -1.9743299 -1.9730857 -1.9728052 -0.3648064 -0.1922205 -0.1168828 -0.0865614 0.2396257 0.2921369 0.3354301 0.3861574 0.4054006 0.4143822 0.4535182 0.4998462 0.5074447 0.5390677 0.5717451 0.5777604 0.5825610 0.5965000 0.6456228 0.7110965 0.7473147 0.8097032 0.8225336 0.9723476 0.9767588 1.0222716 1.1342889 1.1840214 1.2993119 1.3249494 1.3865335 1.4000920 1.4193387 1.5582271 1.6023860 1.6289215 1.6292015 1.6656763 1.7072571 1.7353254 1.7704958 1.8294334 1.8386845 1.9099973 1.9404021 1.9638535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23568 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251102 -5.7251029 -3.2465843 -3.2465802 -3.2395100 -3.2394973 -3.2140648 -3.2140460 -1.9863485 -1.9862699 -1.9845546 -1.9841660 -1.9820419 -1.9818412 -1.9817035 -1.9816739 -1.9784596 -1.9783407 -1.9782394 -1.9780346 -1.9770660 -1.9768545 -1.9764811 -1.9761554 -1.9747782 -1.9743299 -1.9730851 -1.9728051 -0.3644997 -0.1919955 -0.1166330 -0.0863373 0.2399494 0.2923610 0.3354230 0.3854902 0.4054437 0.4144948 0.4536174 0.4995478 0.5071173 0.5390486 0.5716910 0.5777385 0.5823977 0.5965009 0.6455642 0.7106646 0.7473026 0.8092864 0.8219151 0.9720616 0.9767009 1.0223430 1.1336497 1.1843935 1.2987961 1.3241227 1.3860289 1.3995415 1.4193188 1.5582677 1.6020670 1.6290081 1.6294444 1.6659901 1.7080419 1.7356257 1.7707824 1.8292124 1.8386800 1.9106789 1.9397825 1.9653107 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10160.707 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5080.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23623 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251096 -5.7251024 -3.2465916 -3.2465875 -3.2395092 -3.2394965 -3.2140641 -3.2140453 -1.9863438 -1.9862654 -1.9845565 -1.9841684 -1.9820434 -1.9818426 -1.9816974 -1.9816676 -1.9784612 -1.9783427 -1.9782413 -1.9780369 -1.9770656 -1.9768545 -1.9764787 -1.9761535 -1.9747776 -1.9743300 -1.9730845 -1.9728051 -0.3641924 -0.1917702 -0.1163828 -0.0861128 0.2402736 0.2925846 0.3354155 0.3848232 0.4054865 0.4146056 0.4537167 0.4992487 0.5067884 0.5390294 0.5716375 0.5777165 0.5822338 0.5965023 0.6455067 0.7102355 0.7472906 0.8088717 0.8212990 0.9717737 0.9766421 1.0224129 1.1330112 1.1847660 1.2982825 1.3232952 1.3855258 1.3989936 1.4193008 1.5583085 1.6017398 1.6290963 1.6296880 1.6663029 1.7088226 1.7359254 1.7710688 1.8290029 1.8386669 1.9113411 1.9391605 1.9667679 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23678 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251090 -5.7251018 -3.2465989 -3.2465948 -3.2395084 -3.2394958 -3.2140634 -3.2140447 -1.9863390 -1.9862609 -1.9845585 -1.9841709 -1.9820449 -1.9818441 -1.9816913 -1.9816613 -1.9784629 -1.9783447 -1.9782433 -1.9780392 -1.9770652 -1.9768546 -1.9764764 -1.9761517 -1.9747769 -1.9743300 -1.9730839 -1.9728050 -0.3638843 -0.1915448 -0.1161321 -0.0858879 0.2405983 0.2928079 0.3354077 0.3841566 0.4055292 0.4147147 0.4538161 0.4989489 0.5064580 0.5390101 0.5715845 0.5776946 0.5820694 0.5965043 0.6454501 0.7098094 0.7472786 0.8084593 0.8206853 0.9714839 0.9765825 1.0224815 1.1323734 1.1851391 1.2977712 1.3224671 1.3850243 1.3984485 1.4192848 1.5583495 1.6014049 1.6291860 1.6299322 1.6666147 1.7095988 1.7362246 1.7713549 1.8288052 1.8386453 1.9119833 1.9385362 1.9682252 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 673 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 673 128 allocate hpanel 0.7 MB dimensions 673 128 allocate spanelus 0.7 MB dimensions 673 128 allocate slen 0.7 MB dimensions 673 128 allocate x2 0.7 MB dimensions 673 128 allocate legendre 8.5 MB dimensions 673 13 128 allocate al,bl (row) 0.2 MB dimensions 673 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 673 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) 96 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6096.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3126.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23733 MATRIX SIZE 673 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251084 -5.7251012 -3.2466062 -3.2466021 -3.2395076 -3.2394950 -3.2140628 -3.2140441 -1.9863342 -1.9862563 -1.9845605 -1.9841733 -1.9820464 -1.9818456 -1.9816852 -1.9816550 -1.9784645 -1.9783467 -1.9782452 -1.9780415 -1.9770647 -1.9768546 -1.9764740 -1.9761499 -1.9747763 -1.9743300 -1.9730833 -1.9728050 -0.3635757 -0.1913191 -0.1158810 -0.0856627 0.2409236 0.2930308 0.3353995 0.3834903 0.4055716 0.4148218 0.4539156 0.4986485 0.5061262 0.5389906 0.5715320 0.5776726 0.5819046 0.5965069 0.6453946 0.7093861 0.7472666 0.8080492 0.8200739 0.9711921 0.9765221 1.0225486 1.1317364 1.1855127 1.2972621 1.3216383 1.3845244 1.3979061 1.4192706 1.5583906 1.6010623 1.6292773 1.6301770 1.6669253 1.7103699 1.7365232 1.7716407 1.8286196 1.8386154 1.9126053 1.9379096 1.9696824 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 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) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5988.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3326.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.988 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23789 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251079 -5.7251006 -3.2466135 -3.2466078 -3.2395067 -3.2394942 -3.2140620 -3.2140434 -1.9863279 -1.9861950 -1.9845528 -1.9841572 -1.9820380 -1.9818430 -1.9816439 -1.9816365 -1.9784600 -1.9783481 -1.9782407 -1.9780428 -1.9770643 -1.9768545 -1.9764714 -1.9761383 -1.9747742 -1.9743300 -1.9730795 -1.9728024 -0.3632660 -0.1910930 -0.1156291 -0.0854367 0.2412498 0.2932533 0.3353910 0.3828270 0.4056156 0.4149272 0.4540151 0.4983475 0.5057938 0.5389709 0.5714825 0.5776506 0.5817442 0.5965164 0.6453488 0.7089670 0.7472547 0.8076421 0.8194650 0.9708983 0.9764612 1.0226147 1.1311001 1.1858869 1.2967557 1.3208090 1.3840280 1.3973680 1.4192586 1.5584320 1.6007124 1.6293702 1.6304226 1.6672393 1.7111375 1.7368241 1.7719274 1.8284463 1.8385802 1.9132133 1.9372814 1.9711463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23844 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251073 -5.7250999 -3.2466208 -3.2466150 -3.2395046 -3.2394934 -3.2140610 -3.2140426 -1.9863232 -1.9861904 -1.9845310 -1.9841465 -1.9820383 -1.9818404 -1.9816254 -1.9816248 -1.9784557 -1.9783478 -1.9782389 -1.9780451 -1.9770613 -1.9768500 -1.9764631 -1.9761268 -1.9747660 -1.9743252 -1.9730719 -1.9727847 -0.3629561 -0.1908669 -0.1153770 -0.0852107 0.2415763 0.2934754 0.3353822 0.3821627 0.4056586 0.4150306 0.4541153 0.4980461 0.5054592 0.5389512 0.5714353 0.5776378 0.5815800 0.5965208 0.6453042 0.7085496 0.7472428 0.8072367 0.8188584 0.9706036 0.9763992 1.0226792 1.1304659 1.1862615 1.2962512 1.3199793 1.3835313 1.3968311 1.4192488 1.5584735 1.6003555 1.6294656 1.6306704 1.6675488 1.7118970 1.7371226 1.7722127 1.8282896 1.8385340 1.9137954 1.9366575 1.9726057 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23899 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251067 -5.7250994 -3.2466281 -3.2466224 -3.2395038 -3.2394926 -3.2140603 -3.2140420 -1.9863184 -1.9861860 -1.9845330 -1.9841490 -1.9820399 -1.9818421 -1.9816191 -1.9816186 -1.9784574 -1.9783499 -1.9782408 -1.9780474 -1.9770608 -1.9768500 -1.9764607 -1.9761250 -1.9747653 -1.9743253 -1.9730713 -1.9727846 -0.3626455 -0.1906406 -0.1151245 -0.0849844 0.2419032 0.2936969 0.3353729 0.3814978 0.4057003 0.4151320 0.4542149 0.4977441 0.5051231 0.5389312 0.5713843 0.5776157 0.5814136 0.5965250 0.6452516 0.7081350 0.7472309 0.8068333 0.8182541 0.9703059 0.9763362 1.0227420 1.1298312 1.1866366 1.2957490 1.3191486 1.3830364 1.3962969 1.4192402 1.5585150 1.5999916 1.6295613 1.6309170 1.6678562 1.7126499 1.7374194 1.7724978 1.8281417 1.8384798 1.9143542 1.9360245 1.9740623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.23954 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251061 -5.7250988 -3.2466354 -3.2466297 -3.2395030 -3.2394918 -3.2140596 -3.2140413 -1.9863137 -1.9861815 -1.9845350 -1.9841515 -1.9820414 -1.9818438 -1.9816128 -1.9816124 -1.9784590 -1.9783519 -1.9782428 -1.9780497 -1.9770604 -1.9768501 -1.9764584 -1.9761231 -1.9747647 -1.9743253 -1.9730707 -1.9727846 -0.3623343 -0.1904141 -0.1148716 -0.0847578 0.2422306 0.2939179 0.3353633 0.3808334 0.4057418 0.4152314 0.4543146 0.4974416 0.5047855 0.5389110 0.5713338 0.5775936 0.5812467 0.5965298 0.6452000 0.7077233 0.7472189 0.8064322 0.8176523 0.9700063 0.9762723 1.0228034 1.1291972 1.1870122 1.2952492 1.3183174 1.3825431 1.3957655 1.4192335 1.5585566 1.5996209 1.6296583 1.6311641 1.6681624 1.7133958 1.7377156 1.7727827 1.8280068 1.8384179 1.9148914 1.9353896 1.9755186 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24009 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251055 -5.7250983 -3.2466427 -3.2466370 -3.2395022 -3.2394910 -3.2140590 -3.2140407 -1.9863089 -1.9861771 -1.9845369 -1.9841540 -1.9820430 -1.9818455 -1.9816065 -1.9816061 -1.9784607 -1.9783539 -1.9782448 -1.9780520 -1.9770599 -1.9768501 -1.9764560 -1.9761213 -1.9747641 -1.9743253 -1.9730701 -1.9727846 -0.3620225 -0.1901874 -0.1146182 -0.0845308 0.2425586 0.2941383 0.3353533 0.3801697 0.4057830 0.4153287 0.4544144 0.4971387 0.5044465 0.5388907 0.5712837 0.5775715 0.5810793 0.5965351 0.6451493 0.7073145 0.7472070 0.8060333 0.8170528 0.9697048 0.9762076 1.0228634 1.1285641 1.1873882 1.2947517 1.3174856 1.3820516 1.3952368 1.4192286 1.5585982 1.5992438 1.6297567 1.6314119 1.6684676 1.7141341 1.7380111 1.7730673 1.8278853 1.8383484 1.9154067 1.9347526 1.9769745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24064 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251050 -5.7250977 -3.2466500 -3.2466443 -3.2395014 -3.2394902 -3.2140583 -3.2140401 -1.9863042 -1.9861727 -1.9845389 -1.9841564 -1.9820445 -1.9818472 -1.9816003 -1.9815999 -1.9784623 -1.9783559 -1.9782467 -1.9780543 -1.9770595 -1.9768501 -1.9764536 -1.9761195 -1.9747634 -1.9743254 -1.9730695 -1.9727846 -0.3617100 -0.1899606 -0.1143644 -0.0843035 0.2428871 0.2943582 0.3353430 0.3795066 0.4058240 0.4154239 0.4545142 0.4968355 0.5041061 0.5388702 0.5712341 0.5775493 0.5809114 0.5965410 0.6450995 0.7069085 0.7471951 0.8056368 0.8164558 0.9694012 0.9761419 1.0229218 1.1279317 1.1877647 1.2942566 1.3166533 1.3815618 1.3947110 1.4192256 1.5586398 1.5988604 1.6298564 1.6316602 1.6687716 1.7148644 1.7383060 1.7733518 1.8277774 1.8382713 1.9158999 1.9341138 1.9784299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24119 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251044 -5.7250971 -3.2466573 -3.2466517 -3.2395006 -3.2394895 -3.2140576 -3.2140394 -1.9862994 -1.9861683 -1.9845408 -1.9841589 -1.9820461 -1.9818489 -1.9815940 -1.9815936 -1.9784640 -1.9783579 -1.9782487 -1.9780566 -1.9770591 -1.9768502 -1.9764513 -1.9761176 -1.9747628 -1.9743254 -1.9730689 -1.9727845 -0.3613968 -0.1897335 -0.1141102 -0.0840758 0.2432162 0.2945774 0.3353322 0.3788442 0.4058648 0.4155170 0.4546141 0.4965320 0.5037644 0.5388495 0.5711850 0.5775272 0.5807430 0.5965474 0.6450507 0.7065055 0.7471832 0.8052425 0.8158612 0.9690957 0.9760754 1.0229788 1.1273002 1.1881417 1.2937638 1.3158204 1.3810738 1.3941879 1.4192243 1.5586814 1.5984709 1.6299574 1.6319092 1.6690744 1.7155862 1.7386001 1.7736360 1.8276834 1.8381869 1.9163707 1.9334732 1.9798847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24174 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251038 -5.7250966 -3.2466646 -3.2466590 -3.2394998 -3.2394887 -3.2140569 -3.2140388 -1.9862947 -1.9861639 -1.9845428 -1.9841614 -1.9820476 -1.9818506 -1.9815877 -1.9815873 -1.9784656 -1.9783600 -1.9782506 -1.9780589 -1.9770586 -1.9768502 -1.9764489 -1.9761158 -1.9747622 -1.9743254 -1.9730683 -1.9727845 -0.3610831 -0.1895062 -0.1138555 -0.0838478 0.2435457 0.2947960 0.3353211 0.3781826 0.4059053 0.4156078 0.4547140 0.4962281 0.5034212 0.5388286 0.5711364 0.5775050 0.5805741 0.5965543 0.6450028 0.7061053 0.7471714 0.8048506 0.8152690 0.9687883 0.9760079 1.0230343 1.1266695 1.1885192 1.2932734 1.3149871 1.3805876 1.3936676 1.4192248 1.5587230 1.5980755 1.6300598 1.6321587 1.6693760 1.7162990 1.7388935 1.7739201 1.8276035 1.8380953 1.9168190 1.9328308 1.9813389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24229 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251032 -5.7250960 -3.2466719 -3.2466663 -3.2394990 -3.2394879 -3.2140563 -3.2140381 -1.9862899 -1.9861595 -1.9845447 -1.9841639 -1.9820492 -1.9818524 -1.9815814 -1.9815810 -1.9784673 -1.9783620 -1.9782526 -1.9780612 -1.9770582 -1.9768502 -1.9764465 -1.9761139 -1.9747615 -1.9743255 -1.9730677 -1.9727845 -0.3607687 -0.1892788 -0.1136003 -0.0836194 0.2438758 0.2950138 0.3353097 0.3775218 0.4059455 0.4156965 0.4548140 0.4959241 0.5030767 0.5388075 0.5710882 0.5774828 0.5804047 0.5965618 0.6449558 0.7057080 0.7471595 0.8044609 0.8146793 0.9684789 0.9759395 1.0230882 1.1260397 1.1888972 1.2927853 1.3141532 1.3801033 1.3931501 1.4192272 1.5587646 1.5976743 1.6301634 1.6324088 1.6696764 1.7170025 1.7391862 1.7742040 1.8275380 1.8379966 1.9172446 1.9321867 1.9827923 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24284 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251026 -5.7250954 -3.2466793 -3.2466736 -3.2394982 -3.2394871 -3.2140556 -3.2140375 -1.9862852 -1.9861551 -1.9845467 -1.9841664 -1.9820507 -1.9818541 -1.9815751 -1.9815747 -1.9784690 -1.9783640 -1.9782545 -1.9780635 -1.9770578 -1.9768503 -1.9764441 -1.9761121 -1.9747609 -1.9743255 -1.9730671 -1.9727845 -0.3604536 -0.1890512 -0.1133448 -0.0833907 0.2442064 0.2952309 0.3352978 0.3768619 0.4059855 0.4157829 0.4549140 0.4956199 0.5027309 0.5387861 0.5710404 0.5774606 0.5802348 0.5965697 0.6449098 0.7053135 0.7471477 0.8040736 0.8140920 0.9681675 0.9758701 1.0231407 1.1254107 1.1892756 1.2922997 1.3133188 1.3796208 1.3926355 1.4192312 1.5588061 1.5972675 1.6302682 1.6326596 1.6699756 1.7176961 1.7394780 1.7744877 1.8274872 1.8378911 1.9176474 1.9315410 1.9842449 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24339 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251021 -5.7250949 -3.2466866 -3.2466810 -3.2394974 -3.2394863 -3.2140549 -3.2140368 -1.9862804 -1.9861507 -1.9845487 -1.9841688 -1.9820523 -1.9818559 -1.9815688 -1.9815684 -1.9784706 -1.9783660 -1.9782565 -1.9780658 -1.9770573 -1.9768503 -1.9764418 -1.9761103 -1.9747602 -1.9743255 -1.9730665 -1.9727844 -0.3601380 -0.1888234 -0.1130888 -0.0831617 0.2445375 0.2954473 0.3352856 0.3762029 0.4060252 0.4158669 0.4550140 0.4953156 0.5023837 0.5387646 0.5709931 0.5774383 0.5800645 0.5965782 0.6448646 0.7049219 0.7471359 0.8036886 0.8135072 0.9678541 0.9757998 1.0231916 1.1247826 1.1896545 1.2918165 1.3124840 1.3791401 1.3921236 1.4192371 1.5588474 1.5968552 1.6303742 1.6329109 1.6702736 1.7183794 1.7397691 1.7747712 1.8274512 1.8377787 1.9180272 1.9308937 1.9856966 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24394 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251015 -5.7250943 -3.2466939 -3.2466883 -3.2394966 -3.2394855 -3.2140542 -3.2140362 -1.9862757 -1.9861462 -1.9845506 -1.9841713 -1.9820538 -1.9818576 -1.9815625 -1.9815621 -1.9784723 -1.9783680 -1.9782585 -1.9780681 -1.9770569 -1.9768503 -1.9764394 -1.9761084 -1.9747596 -1.9743256 -1.9730659 -1.9727844 -0.3598217 -0.1885955 -0.1128323 -0.0829323 0.2448691 0.2956628 0.3352730 0.3755450 0.4060647 0.4159486 0.4551141 0.4950112 0.5020352 0.5387429 0.5709463 0.5774161 0.5798936 0.5965873 0.6448203 0.7045332 0.7471241 0.8033059 0.8129248 0.9675388 0.9757285 1.0232409 1.1241554 1.1900339 1.2913357 1.3116487 1.3786614 1.3916147 1.4192447 1.5588887 1.5964377 1.6304815 1.6331628 1.6705703 1.7190519 1.7400593 1.7750546 1.8274304 1.8376597 1.9183842 1.9302450 1.9871473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24449 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251009 -5.7250937 -3.2467012 -3.2466956 -3.2394958 -3.2394847 -3.2140536 -3.2140356 -1.9862709 -1.9861418 -1.9845526 -1.9841738 -1.9820554 -1.9818594 -1.9815562 -1.9815558 -1.9784739 -1.9783701 -1.9782604 -1.9780704 -1.9770564 -1.9768504 -1.9764370 -1.9761066 -1.9747590 -1.9743256 -1.9730653 -1.9727844 -0.3595047 -0.1883673 -0.1125754 -0.0827026 0.2452012 0.2958775 0.3352600 0.3748881 0.4061039 0.4160278 0.4552141 0.4947067 0.5016854 0.5387209 0.5708999 0.5773938 0.5797223 0.5965968 0.6447769 0.7041473 0.7471123 0.8029255 0.8123450 0.9672214 0.9756563 1.0232887 1.1235290 1.1904138 1.2908574 1.3108129 1.3781846 1.3911085 1.4192540 1.5589298 1.5960151 1.6305900 1.6334153 1.6708658 1.7197134 1.7403486 1.7753379 1.8274250 1.8375343 1.9187181 1.9295948 1.9885969 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24504 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251003 -5.7250932 -3.2467085 -3.2467030 -3.2394950 -3.2394839 -3.2140529 -3.2140349 -1.9862662 -1.9861374 -1.9845545 -1.9841763 -1.9820569 -1.9818612 -1.9815499 -1.9815494 -1.9784756 -1.9783721 -1.9782624 -1.9780727 -1.9770560 -1.9768504 -1.9764346 -1.9761047 -1.9747583 -1.9743256 -1.9730647 -1.9727844 -0.3591871 -0.1881390 -0.1123181 -0.0824725 0.2455338 0.2960912 0.3352467 0.3742324 0.4061428 0.4161046 0.4553142 0.4944024 0.5013343 0.5386988 0.5708539 0.5773715 0.5795505 0.5966069 0.6447344 0.7037643 0.7471006 0.8025475 0.8117676 0.9669021 0.9755831 1.0233349 1.1229036 1.1907941 1.2903814 1.3099767 1.3777098 1.3906052 1.4192650 1.5589707 1.5955874 1.6306997 1.6336684 1.6711599 1.7203632 1.7406371 1.7756210 1.8274352 1.8374025 1.9190292 1.9289434 1.9900453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24559 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250998 -5.7250926 -3.2467159 -3.2467103 -3.2394942 -3.2394832 -3.2140522 -3.2140343 -1.9862614 -1.9861330 -1.9845565 -1.9841787 -1.9820585 -1.9818629 -1.9815436 -1.9815431 -1.9784772 -1.9783741 -1.9782643 -1.9780750 -1.9770555 -1.9768504 -1.9764322 -1.9761028 -1.9747577 -1.9743257 -1.9730641 -1.9727843 -0.3588689 -0.1879106 -0.1120604 -0.0822421 0.2458669 0.2963040 0.3352330 0.3735779 0.4061814 0.4161789 0.4554143 0.4940981 0.5009819 0.5386764 0.5708083 0.5773492 0.5793782 0.5966174 0.6446927 0.7033841 0.7470888 0.8021718 0.8111927 0.9665809 0.9755089 1.0233795 1.1222791 1.1911749 1.2899080 1.3091402 1.3772369 1.3901048 1.4192777 1.5590114 1.5951549 1.6308105 1.6339220 1.6714528 1.7210011 1.7409246 1.7759039 1.8274612 1.8372645 1.9193174 1.9282906 1.9914924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24615 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250992 -5.7250920 -3.2467232 -3.2467176 -3.2394934 -3.2394824 -3.2140516 -3.2140336 -1.9862567 -1.9861286 -1.9845584 -1.9841812 -1.9820600 -1.9818647 -1.9815373 -1.9815367 -1.9784789 -1.9783761 -1.9782663 -1.9780773 -1.9770551 -1.9768505 -1.9764298 -1.9761010 -1.9747570 -1.9743257 -1.9730635 -1.9727843 -0.3585501 -0.1876820 -0.1118022 -0.0820114 0.2462005 0.2965158 0.3352188 0.3729246 0.4062197 0.4162506 0.4555144 0.4937939 0.5006282 0.5386537 0.5707631 0.5773269 0.5792055 0.5966285 0.6446519 0.7030068 0.7470771 0.8017984 0.8106203 0.9662576 0.9754337 1.0234225 1.1216555 1.1915561 1.2894370 1.3083032 1.3767660 1.3896073 1.4192922 1.5590520 1.5947176 1.6309225 1.6341763 1.6717444 1.7216266 1.7412112 1.7761867 1.8275033 1.8371204 1.9195828 1.9276367 1.9929381 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24670 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250986 -5.7250915 -3.2467305 -3.2467250 -3.2394926 -3.2394816 -3.2140509 -3.2140330 -1.9862519 -1.9861242 -1.9845603 -1.9841837 -1.9820616 -1.9818665 -1.9815310 -1.9815304 -1.9784805 -1.9783781 -1.9782682 -1.9780795 -1.9770546 -1.9768505 -1.9764274 -1.9760991 -1.9747564 -1.9743257 -1.9730629 -1.9727843 -0.3582306 -0.1874532 -0.1115436 -0.0817803 0.2465346 0.2967266 0.3352043 0.3722727 0.4062578 0.4163197 0.4556145 0.4934900 0.5002732 0.5386308 0.5707184 0.5773046 0.5790322 0.5966400 0.6446120 0.7026323 0.7470654 0.8014275 0.8100505 0.9659324 0.9753575 1.0234640 1.1210329 1.1919378 1.2889685 1.3074658 1.3762971 1.3891126 1.4193083 1.5590922 1.5942757 1.6310356 1.6344311 1.6720346 1.7222395 1.7414969 1.7764694 1.8275616 1.8369705 1.9198256 1.9269817 1.9943822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24725 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250980 -5.7250909 -3.2467378 -3.2467323 -3.2394918 -3.2394808 -3.2140502 -3.2140323 -1.9862472 -1.9861198 -1.9845623 -1.9841862 -1.9820631 -1.9818683 -1.9815247 -1.9815240 -1.9784822 -1.9783801 -1.9782702 -1.9780818 -1.9770542 -1.9768505 -1.9764250 -1.9760973 -1.9747557 -1.9743258 -1.9730623 -1.9727843 -0.3579105 -0.1872243 -0.1112846 -0.0815489 0.2468691 0.2969362 0.3351894 0.3716222 0.4062956 0.4163862 0.4557146 0.4931863 0.4999170 0.5386077 0.5706741 0.5772822 0.5788585 0.5966521 0.6445729 0.7022607 0.7470537 0.8010588 0.8094831 0.9656052 0.9752803 1.0235038 1.1204111 1.1923199 1.2885025 1.3066281 1.3758303 1.3886209 1.4193261 1.5591322 1.5938293 1.6311499 1.6346866 1.6723234 1.7228392 1.7417815 1.7767520 1.8276365 1.8368148 1.9200460 1.9263257 1.9958248 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24780 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250974 -5.7250903 -3.2467452 -3.2467396 -3.2394910 -3.2394800 -3.2140495 -3.2140317 -1.9862424 -1.9861154 -1.9845642 -1.9841886 -1.9820646 -1.9818701 -1.9815184 -1.9815177 -1.9784838 -1.9783822 -1.9782721 -1.9780841 -1.9770537 -1.9768506 -1.9764226 -1.9760954 -1.9747551 -1.9743258 -1.9730617 -1.9727842 -0.3575898 -0.1869953 -0.1110252 -0.0813172 0.2472041 0.2971446 0.3351741 0.3709732 0.4063330 0.4164499 0.4558146 0.4928829 0.4995596 0.5385843 0.5706301 0.5772598 0.5786844 0.5966646 0.6445346 0.7018919 0.7470421 0.8006926 0.8089183 0.9652760 0.9752021 1.0235419 1.1197904 1.1927025 1.2880390 1.3057900 1.3753656 1.3881320 1.4193455 1.5591720 1.5933785 1.6312653 1.6349426 1.6726109 1.7234255 1.7420650 1.7770345 1.8277279 1.8366534 1.9202441 1.9256687 1.9972655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24835 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250969 -5.7250898 -3.2467525 -3.2467470 -3.2394902 -3.2394792 -3.2140489 -3.2140311 -1.9862377 -1.9861110 -1.9845662 -1.9841911 -1.9820662 -1.9818719 -1.9815121 -1.9815113 -1.9784855 -1.9783842 -1.9782741 -1.9780864 -1.9770533 -1.9768506 -1.9764202 -1.9760936 -1.9747544 -1.9743258 -1.9730611 -1.9727842 -0.3572684 -0.1867661 -0.1107653 -0.0810852 0.2475397 0.2973518 0.3351585 0.3703258 0.4063702 0.4165109 0.4559147 0.4925800 0.4992009 0.5385606 0.5705866 0.5772375 0.5785098 0.5966776 0.6444971 0.7015259 0.7470304 0.8003287 0.8083560 0.9649449 0.9751228 1.0235785 1.1191706 1.1930856 1.2875780 1.3049515 1.3749029 1.3876461 1.4193667 1.5592114 1.5929234 1.6313818 1.6351992 1.6728969 1.7239981 1.7423476 1.7773169 1.8278363 1.8364866 1.9204202 1.9250109 1.9987044 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24890 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250963 -5.7250892 -3.2467598 -3.2467543 -3.2394894 -3.2394784 -3.2140482 -3.2140304 -1.9862329 -1.9861066 -1.9845681 -1.9841936 -1.9820677 -1.9818737 -1.9815058 -1.9815049 -1.9784871 -1.9783862 -1.9782760 -1.9780887 -1.9770528 -1.9768506 -1.9764178 -1.9760917 -1.9747538 -1.9743259 -1.9730605 -1.9727842 -0.3569465 -0.1865367 -0.1105050 -0.0808528 0.2478756 0.2975578 0.3351424 0.3696800 0.4064070 0.4165690 0.4560147 0.4922774 0.4988410 0.5385367 0.5705434 0.5772151 0.5783347 0.5966911 0.6444605 0.7011627 0.7470188 0.7999672 0.8077963 0.9646117 0.9750425 1.0236133 1.1185518 1.1934691 1.2871195 1.3041128 1.3744423 1.3871630 1.4193894 1.5592504 1.5924641 1.6314994 1.6354564 1.6731816 1.7245565 1.7426290 1.7775992 1.8279616 1.8363145 1.9205746 1.9243522 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.24945 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250957 -5.7250886 -3.2467671 -3.2467616 -3.2394886 -3.2394777 -3.2140475 -3.2140298 -1.9862282 -1.9861022 -1.9845700 -1.9841961 -1.9820693 -1.9818755 -1.9814995 -1.9814985 -1.9784888 -1.9783882 -1.9782779 -1.9780910 -1.9770524 -1.9768507 -1.9764154 -1.9760898 -1.9747531 -1.9743259 -1.9730599 -1.9727842 -0.3566238 -0.1863072 -0.1102443 -0.0806201 0.2482121 0.2977623 0.3351259 0.3690359 0.4064435 0.4166243 0.4561146 0.4919754 0.4984799 0.5385125 0.5705007 0.5771927 0.5781592 0.5967051 0.6444246 0.7008023 0.7470072 0.7996080 0.8072392 0.9642766 0.9749611 1.0236466 1.1179340 1.1938530 1.2866635 1.3032737 1.3739839 1.3866830 1.4194138 1.5592892 1.5920007 1.6316182 1.6357142 1.6734648 1.7251006 1.7429092 1.7778814 1.8281040 1.8361371 1.9207076 1.9236929 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25000 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250951 -5.7250881 -3.2467744 -3.2467690 -3.2394877 -3.2394769 -3.2140468 -3.2140291 -1.9862234 -1.9860978 -1.9845720 -1.9841985 -1.9820708 -1.9818773 -1.9814932 -1.9814922 -1.9784904 -1.9783902 -1.9782799 -1.9780933 -1.9770519 -1.9768507 -1.9764129 -1.9760880 -1.9747525 -1.9743260 -1.9730593 -1.9727841 -0.3563006 -0.1860776 -0.1099831 -0.0803871 0.2485490 0.2979655 0.3351091 0.3683937 0.4064797 0.4166766 0.4562145 0.4916740 0.4981176 0.5384880 0.5704583 0.5771703 0.5779832 0.5967195 0.6443896 0.7004447 0.7469956 0.7992513 0.8066846 0.9639395 0.9748787 1.0236781 1.1173172 1.1942374 1.2862101 1.3024343 1.3735276 1.3862058 1.4194398 1.5593275 1.5915334 1.6317380 1.6359726 1.6737465 1.7256301 1.7431884 1.7781635 1.8282638 1.8359547 1.9208195 1.9230329 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25055 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250945 -5.7250875 -3.2467818 -3.2467763 -3.2394869 -3.2394761 -3.2140462 -3.2140285 -1.9862187 -1.9860934 -1.9845739 -1.9842010 -1.9820724 -1.9818791 -1.9814869 -1.9814858 -1.9784921 -1.9783922 -1.9782818 -1.9780956 -1.9770515 -1.9768507 -1.9764105 -1.9760861 -1.9747518 -1.9743260 -1.9730586 -1.9727841 -0.3559767 -0.1858479 -0.1097216 -0.0801538 0.2488863 0.2981671 0.3350918 0.3677534 0.4065156 0.4167259 0.4563144 0.4913731 0.4977542 0.5384633 0.5704163 0.5771479 0.5778068 0.5967345 0.6443554 0.7000900 0.7469840 0.7988969 0.8061326 0.9636004 0.9747952 1.0237079 1.1167013 1.1946222 1.2857593 1.3015946 1.3730735 1.3857316 1.4194674 1.5593654 1.5910621 1.6318589 1.6362315 1.6740268 1.7261446 1.7434663 1.7784455 1.8284409 1.8357673 1.9209107 1.9223724 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25110 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250940 -5.7250869 -3.2467891 -3.2467837 -3.2394861 -3.2394753 -3.2140455 -3.2140278 -1.9862140 -1.9860890 -1.9845759 -1.9842035 -1.9820739 -1.9818809 -1.9814806 -1.9814794 -1.9784937 -1.9783942 -1.9782838 -1.9780978 -1.9770510 -1.9768508 -1.9764081 -1.9760842 -1.9747512 -1.9743260 -1.9730580 -1.9727841 -0.3556523 -0.1856180 -0.1094596 -0.0799202 0.2492241 0.2983672 0.3350742 0.3671150 0.4065512 0.4167722 0.4564142 0.4910730 0.4973896 0.5384382 0.5703746 0.5771255 0.5776299 0.5967499 0.6443219 0.6997380 0.7469725 0.7985449 0.8055832 0.9632594 0.9747106 1.0237361 1.1160865 1.1950074 1.2853110 1.3007547 1.3726216 1.3852604 1.4194966 1.5594029 1.5905871 1.6319808 1.6364911 1.6743056 1.7266440 1.7437430 1.7787274 1.8286355 1.8355751 1.9209815 1.9217115 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25165 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250934 -5.7250864 -3.2467964 -3.2467910 -3.2394853 -3.2394745 -3.2140448 -3.2140272 -1.9862092 -1.9860847 -1.9845778 -1.9842059 -1.9820754 -1.9818827 -1.9814743 -1.9814730 -1.9784954 -1.9783962 -1.9782857 -1.9781001 -1.9770506 -1.9768508 -1.9764057 -1.9760823 -1.9747505 -1.9743261 -1.9730574 -1.9727840 -0.3553271 -0.1853881 -0.1091972 -0.0796862 0.2495624 0.2985657 0.3350561 0.3664788 0.4065864 0.4168154 0.4565139 0.4907736 0.4970238 0.5384128 0.5703333 0.5771030 0.5774526 0.5967657 0.6442893 0.6993888 0.7469609 0.7981954 0.8050363 0.9629163 0.9746249 1.0237625 1.1154727 1.1953931 1.2848653 1.2999145 1.3721719 1.3847921 1.4195274 1.5594400 1.5901083 1.6321038 1.6367512 1.6745829 1.7271280 1.7440184 1.7790093 1.8288477 1.8353783 1.9210324 1.9210501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25220 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250928 -5.7250858 -3.2468037 -3.2467983 -3.2394845 -3.2394737 -3.2140442 -3.2140265 -1.9862045 -1.9860803 -1.9845797 -1.9842084 -1.9820770 -1.9818846 -1.9814680 -1.9814666 -1.9784970 -1.9783982 -1.9782877 -1.9781024 -1.9770501 -1.9768508 -1.9764032 -1.9760805 -1.9747498 -1.9743261 -1.9730568 -1.9727840 -0.3550014 -0.1851580 -0.1089344 -0.0794519 0.2499010 0.2987624 0.3350377 0.3658448 0.4066213 0.4168555 0.4566135 0.4904751 0.4966569 0.5383872 0.5702924 0.5770806 0.5772749 0.5967820 0.6442574 0.6990424 0.7469494 0.7978482 0.8044921 0.9625713 0.9745382 1.0237872 1.1148600 1.1957792 1.2844221 1.2990740 1.3717245 1.3843268 1.4195598 1.5594766 1.5896260 1.6322279 1.6370119 1.6748586 1.7275965 1.7442925 1.7792912 1.8290775 1.8351770 1.9203885 1.9210638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25275 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250922 -5.7250852 -3.2468111 -3.2468057 -3.2394837 -3.2394729 -3.2140435 -3.2140259 -1.9861998 -1.9860759 -1.9845816 -1.9842109 -1.9820785 -1.9818864 -1.9814617 -1.9814602 -1.9784986 -1.9784002 -1.9782896 -1.9781047 -1.9770497 -1.9768509 -1.9764008 -1.9760786 -1.9747492 -1.9743261 -1.9730562 -1.9727840 -0.3546750 -0.1849278 -0.1086712 -0.0792174 0.2502401 0.2989573 0.3350189 0.3652130 0.4066558 0.4168923 0.4567130 0.4901775 0.4962889 0.5383612 0.5702518 0.5770581 0.5770967 0.5967988 0.6442262 0.6986988 0.7469379 0.7975034 0.8039505 0.9622243 0.9744503 1.0238102 1.1142482 1.1961657 1.2839816 1.2982333 1.3712793 1.3838644 1.4195937 1.5595127 1.5891400 1.6323531 1.6372732 1.6751328 1.7280492 1.7445652 1.7795729 1.8293251 1.8349712 1.9197266 1.9210762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25330 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250916 -5.7250847 -3.2468184 -3.2468130 -3.2394829 -3.2394721 -3.2140428 -3.2140253 -1.9861950 -1.9860715 -1.9845836 -1.9842134 -1.9820801 -1.9818882 -1.9814554 -1.9814538 -1.9785003 -1.9784022 -1.9782915 -1.9781070 -1.9770492 -1.9768509 -1.9763984 -1.9760767 -1.9747485 -1.9743262 -1.9730556 -1.9727840 -0.3543481 -0.1846975 -0.1084076 -0.0789825 0.2505797 0.2991504 0.3349996 0.3645836 0.4066900 0.4169259 0.4568125 0.4898809 0.4959198 0.5383348 0.5702116 0.5769182 0.5770357 0.5968160 0.6441959 0.6983579 0.7469265 0.7971611 0.8034114 0.9618753 0.9743613 1.0238315 1.1136376 1.1965527 1.2835436 1.2973924 1.3708364 1.3834051 1.4196292 1.5595482 1.5886506 1.6324792 1.6375351 1.6754053 1.7284860 1.7448366 1.7798546 1.8295903 1.8347612 1.9190647 1.9210699 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25385 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250911 -5.7250841 -3.2468257 -3.2468203 -3.2394821 -3.2394714 -3.2140421 -3.2140246 -1.9861903 -1.9860671 -1.9845855 -1.9842158 -1.9820816 -1.9818900 -1.9814491 -1.9814474 -1.9785019 -1.9784042 -1.9782935 -1.9781092 -1.9770488 -1.9768509 -1.9763960 -1.9760748 -1.9747479 -1.9743262 -1.9730550 -1.9727839 -0.3540205 -0.1844670 -0.1081436 -0.0787473 0.2509196 0.2993415 0.3349799 0.3639568 0.4067238 0.4169562 0.4569118 0.4895853 0.4955496 0.5383082 0.5701717 0.5767392 0.5770132 0.5968336 0.6441662 0.6980198 0.7469150 0.7968211 0.8028751 0.9615244 0.9742712 1.0238509 1.1130280 1.1969400 1.2831083 1.2965513 1.3703958 1.3829488 1.4196663 1.5595833 1.5881578 1.6326064 1.6377975 1.6756763 1.7289067 1.7451066 1.7801363 1.8298732 1.8345471 1.9184027 1.9210455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25441 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250905 -5.7250835 -3.2468330 -3.2468277 -3.2394813 -3.2394706 -3.2140415 -3.2140240 -1.9861856 -1.9860627 -1.9845874 -1.9842183 -1.9820831 -1.9818918 -1.9814428 -1.9814410 -1.9785036 -1.9784063 -1.9782954 -1.9781115 -1.9770483 -1.9768510 -1.9763935 -1.9760729 -1.9747472 -1.9743262 -1.9730543 -1.9727839 -0.3536922 -0.1842365 -0.1078791 -0.0785118 0.2512600 0.2995305 0.3349599 0.3633325 0.4067573 0.4169831 0.4570110 0.4892908 0.4951783 0.5382812 0.5701321 0.5765598 0.5769908 0.5968517 0.6441374 0.6976844 0.7469036 0.7964836 0.8023413 0.9611715 0.9741800 1.0238687 1.1124194 1.1973278 1.2826755 1.2957100 1.3699575 1.3824955 1.4197049 1.5596178 1.5876616 1.6327346 1.6380606 1.6759457 1.7293113 1.7453751 1.7804179 1.8301738 1.8343289 1.9177407 1.9210034 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25496 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250899 -5.7250830 -3.2468403 -3.2468350 -3.2394805 -3.2394698 -3.2140408 -3.2140233 -1.9861808 -1.9860584 -1.9845893 -1.9842207 -1.9820847 -1.9818936 -1.9814365 -1.9814346 -1.9785052 -1.9784083 -1.9782973 -1.9781138 -1.9770478 -1.9768510 -1.9763911 -1.9760711 -1.9747465 -1.9743263 -1.9730537 -1.9727839 -0.3533634 -0.1840059 -0.1076143 -0.0782760 0.2516007 0.2997173 0.3349394 0.3627111 0.4067904 0.4170065 0.4571100 0.4889975 0.4948060 0.5382538 0.5700929 0.5763800 0.5769683 0.5968702 0.6441092 0.6973518 0.7468921 0.7961485 0.8018102 0.9608166 0.9740876 1.0238846 1.1118119 1.1977160 1.2822454 1.2948685 1.3695215 1.3820451 1.4197450 1.5596517 1.5871622 1.6328639 1.6383242 1.6762134 1.7296996 1.7456421 1.7806995 1.8304921 1.8341069 1.9170788 1.9209442 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25551 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250893 -5.7250824 -3.2468477 -3.2468423 -3.2394797 -3.2394690 -3.2140401 -3.2140227 -1.9861761 -1.9860540 -1.9845913 -1.9842232 -1.9820862 -1.9818955 -1.9814302 -1.9814282 -1.9785068 -1.9784103 -1.9782993 -1.9781161 -1.9770474 -1.9768511 -1.9763886 -1.9760692 -1.9747459 -1.9743263 -1.9730531 -1.9727838 -0.3530339 -0.1837752 -0.1073490 -0.0780399 0.2519419 0.2999019 0.3349185 0.3620924 0.4068231 0.4170264 0.4572089 0.4887054 0.4944326 0.5382261 0.5700540 0.5761998 0.5769459 0.5968892 0.6440818 0.6970219 0.7468808 0.7958158 0.8012817 0.9604598 0.9739941 1.0238988 1.1112056 1.1981046 1.2818179 1.2940268 1.3690879 1.3815979 1.4197867 1.5596849 1.5866597 1.6329941 1.6385884 1.6764794 1.7300716 1.7459076 1.7809811 1.8308280 1.8338811 1.9164172 1.9208683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25606 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250887 -5.7250818 -3.2468550 -3.2468496 -3.2394789 -3.2394682 -3.2140394 -3.2140220 -1.9861714 -1.9860496 -1.9845932 -1.9842257 -1.9820877 -1.9818973 -1.9814239 -1.9814218 -1.9785085 -1.9784123 -1.9783012 -1.9781183 -1.9770469 -1.9768511 -1.9763862 -1.9760673 -1.9747452 -1.9743264 -1.9730525 -1.9727838 -0.3527038 -0.1835444 -0.1070834 -0.0778035 0.2522834 0.3000841 0.3348972 0.3614768 0.4068554 0.4170428 0.4573076 0.4884148 0.4940582 0.5381980 0.5700154 0.5760193 0.5769234 0.5969086 0.6440552 0.6966947 0.7468694 0.7954856 0.8007559 0.9601010 0.9738995 1.0239111 1.1106003 1.1984936 1.2813931 1.2931850 1.3686567 1.3811536 1.4198298 1.5597176 1.5861540 1.6331254 1.6388531 1.6767437 1.7304272 1.7461715 1.7812626 1.8311814 1.8336516 1.9157559 1.9207763 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25661 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250882 -5.7250813 -3.2468623 -3.2468570 -3.2394781 -3.2394674 -3.2140388 -3.2140214 -1.9861666 -1.9860452 -1.9845951 -1.9842281 -1.9820893 -1.9818991 -1.9814176 -1.9814154 -1.9785101 -1.9784143 -1.9783031 -1.9781206 -1.9770465 -1.9768511 -1.9763837 -1.9760654 -1.9747445 -1.9743264 -1.9730519 -1.9727838 -0.3523732 -0.1833135 -0.1068173 -0.0775668 0.2526254 0.3002638 0.3348755 0.3608643 0.4068874 0.4170555 0.4574062 0.4881255 0.4936827 0.5381696 0.5699771 0.5758383 0.5769009 0.5969284 0.6440292 0.6963703 0.7468580 0.7951578 0.8002328 0.9597402 0.9738036 1.0239217 1.1099961 1.1988830 1.2809709 1.2923430 1.3682279 1.3807124 1.4198745 1.5597496 1.5856452 1.6332576 1.6391185 1.6770063 1.7307665 1.7464338 1.7815441 1.8315523 1.8334187 1.9150950 1.9206686 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25716 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250876 -5.7250807 -3.2468696 -3.2468643 -3.2394773 -3.2394666 -3.2140381 -3.2140208 -1.9861619 -1.9860409 -1.9845970 -1.9842306 -1.9820908 -1.9819009 -1.9814113 -1.9814090 -1.9785117 -1.9784163 -1.9783051 -1.9781229 -1.9770460 -1.9768512 -1.9763813 -1.9760635 -1.9747439 -1.9743264 -1.9730512 -1.9727837 -0.3520418 -0.1830825 -0.1065509 -0.0773298 0.2529677 0.3004409 0.3348534 0.3602550 0.4069189 0.4170646 0.4575046 0.4878377 0.4933063 0.5381407 0.5699391 0.5756570 0.5768785 0.5969486 0.6440040 0.6960485 0.7468467 0.7948324 0.7997123 0.9593775 0.9737066 1.0239304 1.1093930 1.1992729 1.2805514 1.2915009 1.3678015 1.3802743 1.4199206 1.5597810 1.5851334 1.6333908 1.6393844 1.6772672 1.7310893 1.7466944 1.7818256 1.8319404 1.8331823 1.9144345 1.9205458 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25771 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250870 -5.7250801 -3.2468769 -3.2468716 -3.2394765 -3.2394658 -3.2140374 -3.2140201 -1.9861572 -1.9860365 -1.9845989 -1.9842330 -1.9820923 -1.9819028 -1.9814050 -1.9814026 -1.9785134 -1.9784183 -1.9783070 -1.9781251 -1.9770455 -1.9768512 -1.9763789 -1.9760616 -1.9747432 -1.9743265 -1.9730506 -1.9727837 -0.3517099 -0.1828515 -0.1062840 -0.0770925 0.2533103 0.3006153 0.3348309 0.3596491 0.4069501 0.4170699 0.4576027 0.4875515 0.4929288 0.5381115 0.5699014 0.5754753 0.5768560 0.5969693 0.6439794 0.6957295 0.7468354 0.7945095 0.7991945 0.9590128 0.9736085 1.0239373 1.1087910 1.1996631 1.2801345 1.2906587 1.3673775 1.3798392 1.4199683 1.5598116 1.5846188 1.6335250 1.6396509 1.6775263 1.7313958 1.7469533 1.7821070 1.8323457 1.8329427 1.9137746 1.9204084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7351.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25826 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250864 -5.7250796 -3.2468842 -3.2468790 -3.2394757 -3.2394651 -3.2140367 -3.2140195 -1.9861525 -1.9860321 -1.9846008 -1.9842355 -1.9820939 -1.9819046 -1.9813987 -1.9813962 -1.9785150 -1.9784202 -1.9783089 -1.9781274 -1.9770451 -1.9768512 -1.9763764 -1.9760597 -1.9747425 -1.9743265 -1.9730500 -1.9727837 -0.3513774 -0.1826204 -0.1060168 -0.0768549 0.2536534 0.3007868 0.3348079 0.3590468 0.4069808 0.4170714 0.4577007 0.4872669 0.4925504 0.5380819 0.5698640 0.5752932 0.5768336 0.5969903 0.6439556 0.6954131 0.7468241 0.7941890 0.7986794 0.9586461 0.9735091 1.0239423 1.1081901 1.2000537 1.2797204 1.2898163 1.3669560 1.3794071 1.4200174 1.5598415 1.5841012 1.6336602 1.6399180 1.6777836 1.7316859 1.7472104 1.7823885 1.8327000 1.8327680 1.9131153 1.9202568 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25881 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250859 -5.7250790 -3.2468916 -3.2468863 -3.2394749 -3.2394643 -3.2140361 -3.2140188 -1.9861478 -1.9860278 -1.9846027 -1.9842380 -1.9820954 -1.9819064 -1.9813924 -1.9813898 -1.9785166 -1.9784222 -1.9783108 -1.9781297 -1.9770446 -1.9768513 -1.9763739 -1.9760578 -1.9747419 -1.9743266 -1.9730494 -1.9727836 -0.3510442 -0.1823892 -0.1057491 -0.0766171 0.2539967 0.3009554 0.3347845 0.3584481 0.4070111 0.4170690 0.4577984 0.4869841 0.4921711 0.5380518 0.5698269 0.5751108 0.5768111 0.5970118 0.6439325 0.6950995 0.7468128 0.7938710 0.7981670 0.9582775 0.9734086 1.0239455 1.1075904 1.2004447 1.2793089 1.2889739 1.3665370 1.3789782 1.4200679 1.5598707 1.5835808 1.6337963 1.6401857 1.6780391 1.7319597 1.7474658 1.7826699 1.8324542 1.8332071 1.9124568 1.9200917 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25936 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250853 -5.7250784 -3.2468989 -3.2468936 -3.2394741 -3.2394635 -3.2140354 -3.2140182 -1.9861430 -1.9860234 -1.9846046 -1.9842404 -1.9820969 -1.9819082 -1.9813861 -1.9813834 -1.9785183 -1.9784242 -1.9783128 -1.9781319 -1.9770441 -1.9768513 -1.9763715 -1.9760559 -1.9747412 -1.9743266 -1.9730487 -1.9727836 -0.3507104 -0.1821580 -0.1054811 -0.0763789 0.2543404 0.3011208 0.3347607 0.3578534 0.4070411 0.4170627 0.4578959 0.4867031 0.4917908 0.5380214 0.5697901 0.5749280 0.5767886 0.5970336 0.6439100 0.6947885 0.7468015 0.7935554 0.7976573 0.9579070 0.9733068 1.0239468 1.1069918 1.2008361 1.2789000 1.2881314 1.3661204 1.3785523 1.4201200 1.5598991 1.5830577 1.6339334 1.6404539 1.6782927 1.7322174 1.7477193 1.7829513 1.8322054 1.8336628 1.9117991 1.9199135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.25991 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250847 -5.7250779 -3.2469062 -3.2469009 -3.2394733 -3.2394627 -3.2140347 -3.2140175 -1.9861383 -1.9860191 -1.9846065 -1.9842429 -1.9820984 -1.9819101 -1.9813798 -1.9813770 -1.9785199 -1.9784262 -1.9783147 -1.9781342 -1.9770437 -1.9768514 -1.9763690 -1.9760540 -1.9747405 -1.9743266 -1.9730481 -1.9727836 -0.3503761 -0.1819267 -0.1052127 -0.0761404 0.2546845 0.3012830 0.3347365 0.3572626 0.4070705 0.4170524 0.4579931 0.4864239 0.4914096 0.5379905 0.5697536 0.5747449 0.5767662 0.5970559 0.6438883 0.6944801 0.7467903 0.7932422 0.7971503 0.9575345 0.9732039 1.0239463 1.1063943 1.2012279 1.2784939 1.2872888 1.3657064 1.3781295 1.4201735 1.5599268 1.5825318 1.6340714 1.6407227 1.6785445 1.7324589 1.7479709 1.7832328 1.8319539 1.8341349 1.9111424 1.9197227 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26046 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250841 -5.7250773 -3.2469135 -3.2469082 -3.2394725 -3.2394619 -3.2140341 -3.2140169 -1.9861336 -1.9860147 -1.9846084 -1.9842453 -1.9821000 -1.9819119 -1.9813735 -1.9813706 -1.9785215 -1.9784282 -1.9783166 -1.9781365 -1.9770432 -1.9768514 -1.9763666 -1.9760521 -1.9747399 -1.9743267 -1.9730475 -1.9727836 -0.3500411 -0.1816953 -0.1049438 -0.0759017 0.2550289 0.3014417 0.3347119 0.3566761 0.4070996 0.4170381 0.4580900 0.4861468 0.4910275 0.5379591 0.5697173 0.5745615 0.5767438 0.5970785 0.6438672 0.6941744 0.7467791 0.7929316 0.7966460 0.9571600 0.9730997 1.0239439 1.1057980 1.2016201 1.2780905 1.2864461 1.3652949 1.3777099 1.4202284 1.5599536 1.5820033 1.6342103 1.6409921 1.6787944 1.7326845 1.7482205 1.7835142 1.8316996 1.8346232 1.9104866 1.9195198 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26101 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250835 -5.7250767 -3.2469208 -3.2469156 -3.2394717 -3.2394611 -3.2140334 -3.2140163 -1.9861289 -1.9860104 -1.9846103 -1.9842478 -1.9821015 -1.9819137 -1.9813672 -1.9813642 -1.9785231 -1.9784302 -1.9783185 -1.9781387 -1.9770427 -1.9768514 -1.9763641 -1.9760502 -1.9747392 -1.9743267 -1.9730469 -1.9727835 -0.3497055 -0.1814639 -0.1046746 -0.0756627 0.2553735 0.3015969 0.3346868 0.3560939 0.4071282 0.4170197 0.4581866 0.4858717 0.4906445 0.5379273 0.5696813 0.5743777 0.5767214 0.5971016 0.6438468 0.6938714 0.7467679 0.7926233 0.7961445 0.9567837 0.9729943 1.0239396 1.1052029 1.2020126 1.2776898 1.2856034 1.3648859 1.3772933 1.4202848 1.5599797 1.5814722 1.6343502 1.6412621 1.6790424 1.7328942 1.7484682 1.7837957 1.8314428 1.8351273 1.9098319 1.9193053 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26156 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250830 -5.7250762 -3.2469281 -3.2469229 -3.2394709 -3.2394603 -3.2140327 -3.2140156 -1.9861242 -1.9860060 -1.9846122 -1.9842502 -1.9821030 -1.9819156 -1.9813610 -1.9813578 -1.9785248 -1.9784322 -1.9783205 -1.9781410 -1.9770423 -1.9768515 -1.9763616 -1.9760483 -1.9747385 -1.9743268 -1.9730462 -1.9727835 -0.3493692 -0.1812324 -0.1044050 -0.0754234 0.2557185 0.3017484 0.3346614 0.3555162 0.4071563 0.4169970 0.4582829 0.4855987 0.4902606 0.5378951 0.5696456 0.5741937 0.5766989 0.5971250 0.6438270 0.6935710 0.7467567 0.7923176 0.7956457 0.9564054 0.9728877 1.0239333 1.1046089 1.2024055 1.2772918 1.2847606 1.3644795 1.3768798 1.4203425 1.5600048 1.5809385 1.6344910 1.6415326 1.6792884 1.7330883 1.7487138 1.7840771 1.8311835 1.8356471 1.9091784 1.9190796 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26211 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250824 -5.7250756 -3.2469354 -3.2469302 -3.2394701 -3.2394596 -3.2140320 -3.2140150 -1.9861195 -1.9860017 -1.9846141 -1.9842527 -1.9821045 -1.9819174 -1.9813547 -1.9813513 -1.9785264 -1.9784342 -1.9783224 -1.9781432 -1.9770418 -1.9768515 -1.9763592 -1.9760464 -1.9747378 -1.9743268 -1.9730456 -1.9727835 -0.3490324 -0.1810009 -0.1041351 -0.0751838 0.2560638 0.3018960 0.3346355 0.3549433 0.4071840 0.4169702 0.4583789 0.4853280 0.4898758 0.5378624 0.5696101 0.5740093 0.5766765 0.5971488 0.6438080 0.6932732 0.7467456 0.7920143 0.7951496 0.9560251 0.9727799 1.0239252 1.1040160 1.2027988 1.2768965 1.2839178 1.3640757 1.3764695 1.4204018 1.5600291 1.5804023 1.6346326 1.6418038 1.6795324 1.7332668 1.7489574 1.7843586 1.8309218 1.8361822 1.9085262 1.9188433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26267 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250818 -5.7250751 -3.2469427 -3.2469375 -3.2394692 -3.2394588 -3.2140314 -3.2140143 -1.9861148 -1.9859973 -1.9846160 -1.9842551 -1.9821061 -1.9819192 -1.9813484 -1.9813449 -1.9785280 -1.9784362 -1.9783243 -1.9781455 -1.9770413 -1.9768516 -1.9763567 -1.9760445 -1.9747372 -1.9743268 -1.9730450 -1.9727834 -0.3486950 -0.1807694 -0.1038647 -0.0749440 0.2564093 0.3020395 0.3346091 0.3543754 0.4072113 0.4169390 0.4584746 0.4850595 0.4894903 0.5378292 0.5695749 0.5738246 0.5766541 0.5971730 0.6437895 0.6929780 0.7467345 0.7917134 0.7946562 0.9556430 0.9726708 1.0239152 1.1034244 1.2031925 1.2765040 1.2830750 1.3636745 1.3760623 1.4204624 1.5600526 1.5798636 1.6347752 1.6420754 1.6797745 1.7334300 1.7491988 1.7846401 1.8306578 1.8367324 1.9078754 1.9185968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26322 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250812 -5.7250745 -3.2469500 -3.2469448 -3.2394684 -3.2394580 -3.2140307 -3.2140137 -1.9861101 -1.9859930 -1.9846179 -1.9842575 -1.9821076 -1.9819210 -1.9813421 -1.9813385 -1.9785296 -1.9784382 -1.9783262 -1.9781477 -1.9770409 -1.9768516 -1.9763542 -1.9760426 -1.9747365 -1.9743269 -1.9730443 -1.9727834 -0.3483570 -0.1805378 -0.1035939 -0.0747039 0.2567551 0.3021788 0.3345824 0.3538126 0.4072380 0.4169035 0.4585698 0.4847935 0.4891039 0.5377955 0.5695400 0.5736397 0.5766318 0.5971975 0.6437718 0.6926854 0.7467234 0.7914150 0.7941656 0.9552589 0.9725605 1.0239032 1.1028339 1.2035866 1.2761141 1.2822321 1.3632759 1.3756582 1.4205244 1.5600751 1.5793226 1.6349187 1.6423477 1.6800145 1.7335781 1.7494380 1.7849216 1.8303917 1.8372972 1.9072260 1.9183405 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26377 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250807 -5.7250739 -3.2469573 -3.2469521 -3.2394676 -3.2394572 -3.2140300 -3.2140130 -1.9861054 -1.9859887 -1.9846198 -1.9842600 -1.9821091 -1.9819229 -1.9813358 -1.9813321 -1.9785312 -1.9784401 -1.9783281 -1.9781500 -1.9770404 -1.9768516 -1.9763518 -1.9760407 -1.9747358 -1.9743269 -1.9730437 -1.9727834 -0.3480183 -0.1803062 -0.1033228 -0.0744635 0.2571012 0.3023136 0.3345552 0.3532552 0.4072643 0.4168636 0.4586647 0.4845299 0.4887167 0.5377613 0.5695053 0.5734544 0.5766094 0.5972225 0.6437547 0.6923955 0.7467123 0.7911191 0.7936778 0.9548729 0.9724489 1.0238892 1.1022447 1.2039810 1.2757271 1.2813893 1.3628799 1.3752573 1.4205878 1.5600966 1.5787791 1.6350630 1.6426205 1.6802525 1.7337112 1.7496749 1.7852031 1.8301235 1.8378765 1.9065781 1.9180750 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26432 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250801 -5.7250734 -3.2469646 -3.2469594 -3.2394668 -3.2394564 -3.2140293 -3.2140124 -1.9861007 -1.9859843 -1.9846217 -1.9842624 -1.9821106 -1.9819247 -1.9813295 -1.9813257 -1.9785329 -1.9784421 -1.9783300 -1.9781523 -1.9770399 -1.9768517 -1.9763493 -1.9760388 -1.9747351 -1.9743270 -1.9730431 -1.9727833 -0.3476791 -0.1800746 -0.1030513 -0.0742228 0.2574474 0.3024438 0.3345276 0.3527033 0.4072900 0.4168191 0.4587592 0.4842689 0.4883287 0.5377265 0.5694708 0.5732689 0.5765871 0.5972477 0.6437382 0.6921081 0.7467012 0.7908257 0.7931927 0.9544850 0.9723361 1.0238733 1.1016566 1.2043757 1.2753427 1.2805465 1.3624866 1.3748595 1.4206526 1.5601173 1.5782334 1.6352082 1.6428939 1.6804885 1.7338296 1.7499096 1.7854846 1.8298533 1.8384698 1.9059319 1.9178005 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26487 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250795 -5.7250728 -3.2469719 -3.2469667 -3.2394660 -3.2394556 -3.2140287 -3.2140118 -1.9860960 -1.9859800 -1.9846236 -1.9842649 -1.9821121 -1.9819265 -1.9813233 -1.9813193 -1.9785345 -1.9784441 -1.9783319 -1.9781545 -1.9770395 -1.9768517 -1.9763468 -1.9760369 -1.9747345 -1.9743270 -1.9730424 -1.9727833 -0.3473392 -0.1798430 -0.1027794 -0.0739819 0.2577940 0.3025691 0.3344995 0.3521573 0.4073153 0.4167702 0.4588532 0.4840105 0.4879399 0.5376913 0.5694365 0.5730832 0.5765647 0.5972734 0.6437223 0.6918232 0.7466902 0.7905347 0.7927104 0.9540952 0.9722219 1.0238555 1.1010697 1.2047709 1.2749612 1.2797037 1.3620959 1.3744649 1.4207187 1.5601369 1.5776853 1.6353543 1.6431679 1.6807223 1.7339336 1.7501418 1.7857662 1.8295813 1.8390767 1.9052875 1.9175176 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26542 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250789 -5.7250722 -3.2469791 -3.2469740 -3.2394652 -3.2394549 -3.2140280 -3.2140111 -1.9860913 -1.9859757 -1.9846254 -1.9842673 -1.9821136 -1.9819283 -1.9813170 -1.9813129 -1.9785361 -1.9784461 -1.9783338 -1.9781567 -1.9770390 -1.9768518 -1.9763443 -1.9760350 -1.9747338 -1.9743270 -1.9730418 -1.9727833 -0.3469988 -0.1796113 -0.1025072 -0.0737407 0.2581407 0.3026895 0.3344710 0.3516173 0.4073401 0.4167166 0.4589468 0.4837548 0.4875504 0.5376555 0.5694025 0.5728972 0.5765424 0.5972994 0.6437071 0.6915410 0.7466792 0.7902462 0.7922309 0.9537035 0.9721066 1.0238356 1.1004840 1.2051664 1.2745823 1.2788609 1.3617079 1.3740734 1.4207863 1.5601555 1.5771350 1.6355012 1.6434425 1.6809539 1.7340234 1.7503717 1.7860478 1.8293075 1.8396970 1.9046449 1.9172267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26597 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250783 -5.7250717 -3.2469864 -3.2469813 -3.2394644 -3.2394541 -3.2140273 -3.2140105 -1.9860867 -1.9859714 -1.9846273 -1.9842697 -1.9821152 -1.9819302 -1.9813107 -1.9813065 -1.9785377 -1.9784481 -1.9783358 -1.9781590 -1.9770385 -1.9768518 -1.9763419 -1.9760331 -1.9747331 -1.9743271 -1.9730412 -1.9727832 -0.3466577 -0.1793796 -0.1022345 -0.0734992 0.2584876 0.3028045 0.3344421 0.3510836 0.4073644 0.4166584 0.4590399 0.4835020 0.4871602 0.5376192 0.5693687 0.5727109 0.5765202 0.5973257 0.6436925 0.6912613 0.7466682 0.7899602 0.7917542 0.9533099 0.9719899 1.0238138 1.0998996 1.2055622 1.2742063 1.2780182 1.3613226 1.3736851 1.4208552 1.5601732 1.5765825 1.6356489 1.6437176 1.6811835 1.7340992 1.7505991 1.7863294 1.8290320 1.8403303 1.9040042 1.9169282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26652 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250778 -5.7250711 -3.2469937 -3.2469886 -3.2394636 -3.2394533 -3.2140267 -3.2140098 -1.9860820 -1.9859671 -1.9846292 -1.9842722 -1.9821167 -1.9819320 -1.9813044 -1.9813001 -1.9785393 -1.9784500 -1.9783377 -1.9781612 -1.9770380 -1.9768518 -1.9763394 -1.9760312 -1.9747324 -1.9743271 -1.9730405 -1.9727832 -0.3463160 -0.1791480 -0.1019615 -0.0732575 0.2588347 0.3029140 0.3344127 0.3505565 0.4073881 0.4165955 0.4591325 0.4832521 0.4867693 0.5375823 0.5693351 0.5725245 0.5764979 0.5973524 0.6436785 0.6909841 0.7466572 0.7896767 0.7912802 0.9529144 0.9718719 1.0237900 1.0993163 1.2059584 1.2738330 1.2771755 1.3609400 1.3733000 1.4209254 1.5601898 1.5760278 1.6357975 1.6439933 1.6814108 1.7341612 1.7508239 1.7866111 1.8287550 1.8409761 1.9033655 1.9166224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26707 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250772 -5.7250705 -3.2470010 -3.2469959 -3.2394628 -3.2394525 -3.2140260 -3.2140092 -1.9860773 -1.9859628 -1.9846311 -1.9842746 -1.9821182 -1.9819338 -1.9812982 -1.9812937 -1.9785409 -1.9784520 -1.9783396 -1.9781635 -1.9770376 -1.9768519 -1.9763369 -1.9760292 -1.9747317 -1.9743272 -1.9730399 -1.9727831 -0.3459738 -0.1789163 -0.1016882 -0.0730155 0.2591819 0.3030179 0.3343829 0.3500362 0.4074113 0.4165278 0.4592246 0.4830051 0.4863776 0.5375448 0.5693018 0.5723378 0.5764757 0.5973794 0.6436652 0.6907094 0.7466463 0.7893956 0.7908091 0.9525170 0.9717527 1.0237642 1.0987343 1.2063549 1.2734625 1.2763329 1.3605602 1.3729181 1.4209970 1.5602053 1.5754710 1.6359469 1.6442695 1.6816359 1.7342099 1.7510461 1.7868928 1.8284764 1.8416341 1.9027289 1.9163097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26762 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250766 -5.7250700 -3.2470083 -3.2470032 -3.2394620 -3.2394517 -3.2140253 -3.2140086 -1.9860726 -1.9859584 -1.9846329 -1.9842770 -1.9821197 -1.9819356 -1.9812919 -1.9812873 -1.9785425 -1.9784540 -1.9783415 -1.9781657 -1.9770371 -1.9768519 -1.9763344 -1.9760273 -1.9747310 -1.9743272 -1.9730393 -1.9727831 -0.3456309 -0.1786846 -0.1014144 -0.0727733 0.2595293 0.3031158 0.3343527 0.3495229 0.4074339 0.4164552 0.4593161 0.4827612 0.4859853 0.5375067 0.5692686 0.5721509 0.5764534 0.5974068 0.6436525 0.6904373 0.7466354 0.7891171 0.7903408 0.9521177 0.9716321 1.0237364 1.0981535 1.2067518 1.2730948 1.2754904 1.3601831 1.3725394 1.4210700 1.5602197 1.5749121 1.6360971 1.6445464 1.6818588 1.7342454 1.7512657 1.7871745 1.8281965 1.8423038 1.9020946 1.9159906 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26817 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250760 -5.7250694 -3.2470155 -3.2470105 -3.2394612 -3.2394509 -3.2140246 -3.2140079 -1.9860679 -1.9859541 -1.9846348 -1.9842795 -1.9821212 -1.9819375 -1.9812856 -1.9812809 -1.9785441 -1.9784560 -1.9783434 -1.9781680 -1.9770366 -1.9768520 -1.9763319 -1.9760254 -1.9747304 -1.9743273 -1.9730386 -1.9727831 -0.3452875 -0.1784530 -0.1011403 -0.0725308 0.2598768 0.3032074 0.3343220 0.3490170 0.4074560 0.4163778 0.4594071 0.4825205 0.4855923 0.5374681 0.5692357 0.5719639 0.5764313 0.5974345 0.6436403 0.6901677 0.7466245 0.7888410 0.7898752 0.9517166 0.9715103 1.0237066 1.0975739 1.2071490 1.2727298 1.2746479 1.3598087 1.3721639 1.4211442 1.5602331 1.5743511 1.6362480 1.6448237 1.6820793 1.7342680 1.7514826 1.7874563 1.8279153 1.8429850 1.9014625 1.9156654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26872 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250755 -5.7250689 -3.2470228 -3.2470178 -3.2394604 -3.2394502 -3.2140240 -3.2140073 -1.9860633 -1.9859498 -1.9846367 -1.9842819 -1.9821227 -1.9819393 -1.9812794 -1.9812745 -1.9785458 -1.9784579 -1.9783453 -1.9781702 -1.9770361 -1.9768520 -1.9763294 -1.9760235 -1.9747297 -1.9743273 -1.9730380 -1.9727830 -0.3449434 -0.1782213 -0.1008659 -0.0722880 0.2602245 0.3032927 0.3342909 0.3485187 0.4074775 0.4162955 0.4594974 0.4822830 0.4851987 0.5374288 0.5692029 0.5717767 0.5764091 0.5974625 0.6436288 0.6899005 0.7466137 0.7885674 0.7894125 0.9513136 0.9713871 1.0236747 1.0969956 1.2075466 1.2723677 1.2738056 1.3594371 1.3717916 1.4212198 1.5602453 1.5737881 1.6363998 1.6451017 1.6822976 1.7342779 1.7516967 1.7877381 1.8276328 1.8436771 1.9008329 1.9153343 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26927 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250749 -5.7250683 -3.2470301 -3.2470250 -3.2394596 -3.2394494 -3.2140233 -3.2140066 -1.9860586 -1.9859455 -1.9846385 -1.9842843 -1.9821242 -1.9819411 -1.9812731 -1.9812681 -1.9785474 -1.9784599 -1.9783472 -1.9781724 -1.9770356 -1.9768521 -1.9763270 -1.9760216 -1.9747290 -1.9743273 -1.9730373 -1.9727830 -0.3445987 -0.1779897 -0.1005910 -0.0720450 0.2605722 0.3033712 0.3342594 0.3480283 0.4074985 0.4162081 0.4595872 0.4820489 0.4848045 0.5373889 0.5691703 0.5715893 0.5763870 0.5974909 0.6436179 0.6896359 0.7466028 0.7882962 0.7889526 0.9509088 0.9712627 1.0236408 1.0964185 1.2079445 1.2720083 1.2729633 1.3590683 1.3714225 1.4212968 1.5602564 1.5732232 1.6365523 1.6453802 1.6825136 1.7342756 1.7519079 1.7880200 1.8273492 1.8443799 1.9002057 1.9149979 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.26982 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250743 -5.7250677 -3.2470373 -3.2470323 -3.2394588 -3.2394486 -3.2140226 -3.2140060 -1.9860539 -1.9859412 -1.9846404 -1.9842867 -1.9821257 -1.9819429 -1.9812668 -1.9812618 -1.9785490 -1.9784619 -1.9783491 -1.9781747 -1.9770352 -1.9768521 -1.9763245 -1.9760197 -1.9747283 -1.9743274 -1.9730367 -1.9727830 -0.3442535 -0.1777581 -0.1003158 -0.0718018 0.2609199 0.3034428 0.3342274 0.3475462 0.4075189 0.4161157 0.4596763 0.4818181 0.4844097 0.5373484 0.5691380 0.5714017 0.5763649 0.5975196 0.6436075 0.6893737 0.7465920 0.7880276 0.7884955 0.9505021 0.9711369 1.0236049 1.0958427 1.2083427 1.2716517 1.2721212 1.3587024 1.3710566 1.4213750 1.5602663 1.5726563 1.6367056 1.6456593 1.6827272 1.7342612 1.7521162 1.7883019 1.8270646 1.8450928 1.8995812 1.9146563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27037 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250737 -5.7250672 -3.2470446 -3.2470396 -3.2394580 -3.2394478 -3.2140220 -3.2140054 -1.9860493 -1.9859370 -1.9846423 -1.9842892 -1.9821272 -1.9819447 -1.9812606 -1.9812554 -1.9785506 -1.9784638 -1.9783509 -1.9781769 -1.9770347 -1.9768521 -1.9763220 -1.9760177 -1.9747276 -1.9743274 -1.9730361 -1.9727829 -0.3439076 -0.1775265 -0.1000403 -0.0715583 0.2612677 0.3035071 0.3341949 0.3470725 0.4075386 0.4160182 0.4597647 0.4815909 0.4840143 0.5373072 0.5691058 0.5712141 0.5763428 0.5975485 0.6435978 0.6891140 0.7465812 0.7877614 0.7880413 0.9500935 0.9710097 1.0235669 1.0952681 1.2087412 1.2712792 1.2712979 1.3583392 1.3706940 1.4214545 1.5602750 1.5720874 1.6368596 1.6459390 1.6829384 1.7342351 1.7523216 1.7885839 1.8267790 1.8458154 1.8989593 1.9143100 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27093 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250732 -5.7250666 -3.2470518 -3.2470469 -3.2394572 -3.2394470 -3.2140213 -3.2140047 -1.9860446 -1.9859327 -1.9846441 -1.9842916 -1.9821287 -1.9819466 -1.9812543 -1.9812490 -1.9785522 -1.9784658 -1.9783528 -1.9781791 -1.9770342 -1.9768522 -1.9763195 -1.9760158 -1.9747269 -1.9743275 -1.9730354 -1.9727829 -0.3435612 -0.1772949 -0.0997644 -0.0713146 0.2616155 0.3035639 0.3341620 0.3466077 0.4075578 0.4159155 0.4598525 0.4813672 0.4836184 0.5372653 0.5690738 0.5710263 0.5763208 0.5975778 0.6435886 0.6888567 0.7465705 0.7874978 0.7875899 0.9496831 0.9708813 1.0235268 1.0946948 1.2091401 1.2704373 1.2709470 1.3579788 1.3703346 1.4215354 1.5602825 1.5715167 1.6370144 1.6462192 1.6831471 1.7341975 1.7525239 1.7888659 1.8264926 1.8465474 1.8983403 1.9139592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27148 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250726 -5.7250660 -3.2470591 -3.2470541 -3.2394564 -3.2394462 -3.2140206 -3.2140041 -1.9860400 -1.9859284 -1.9846460 -1.9842940 -1.9821302 -1.9819484 -1.9812481 -1.9812426 -1.9785538 -1.9784677 -1.9783547 -1.9781813 -1.9770337 -1.9768522 -1.9763170 -1.9760139 -1.9747262 -1.9743275 -1.9730348 -1.9727829 -0.3432142 -0.1770634 -0.0994881 -0.0710706 0.2619633 0.3036130 0.3341287 0.3461519 0.4075763 0.4158077 0.4599395 0.4811471 0.4832219 0.5372227 0.5690420 0.5708384 0.5762988 0.5976074 0.6435800 0.6886018 0.7465597 0.7871413 0.7872366 0.9492709 0.9707515 1.0234847 1.0941228 1.2095393 1.2695956 1.2705988 1.3576213 1.3699784 1.4216175 1.5602888 1.5709442 1.6371698 1.6465000 1.6833534 1.7341488 1.7527230 1.7891479 1.8262053 1.8472883 1.8977242 1.9136042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27203 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250720 -5.7250655 -3.2470664 -3.2470614 -3.2394556 -3.2394455 -3.2140200 -3.2140034 -1.9860353 -1.9859241 -1.9846478 -1.9842964 -1.9821317 -1.9819502 -1.9812418 -1.9812362 -1.9785554 -1.9784697 -1.9783566 -1.9781836 -1.9770332 -1.9768523 -1.9763145 -1.9760120 -1.9747255 -1.9743276 -1.9730341 -1.9727828 -0.3428665 -0.1768319 -0.0992115 -0.0708264 0.2623110 0.3036541 0.3340949 0.3457056 0.4075943 0.4156946 0.4600257 0.4809308 0.4828249 0.5371795 0.5690103 0.5706504 0.5762769 0.5976374 0.6435720 0.6883494 0.7465490 0.7866956 0.7869779 0.9488569 0.9706204 1.0234404 1.0935520 1.2099388 1.2687540 1.2702535 1.3572667 1.3696255 1.4217009 1.5602939 1.5703698 1.6373260 1.6467814 1.6835573 1.7340892 1.7529190 1.7894301 1.8259173 1.8480378 1.8971110 1.9132454 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27258 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250714 -5.7250649 -3.2470736 -3.2470686 -3.2394548 -3.2394447 -3.2140193 -3.2140028 -1.9860307 -1.9859198 -1.9846496 -1.9842988 -1.9821332 -1.9819520 -1.9812356 -1.9812298 -1.9785569 -1.9784717 -1.9783585 -1.9781858 -1.9770328 -1.9768523 -1.9763120 -1.9760101 -1.9747248 -1.9743276 -1.9730335 -1.9727828 -0.3425183 -0.1766005 -0.0989345 -0.0705819 0.2626587 0.3036868 0.3340607 0.3452690 0.4076115 0.4155762 0.4601112 0.4807183 0.4824274 0.5371355 0.5689788 0.5704623 0.5762550 0.5976676 0.6435646 0.6880994 0.7465384 0.7862527 0.7867217 0.9484410 0.9704879 1.0233941 1.0929825 1.2103386 1.2679126 1.2699109 1.3569149 1.3692759 1.4217856 1.5602977 1.5697936 1.6374829 1.6470633 1.6837586 1.7340190 1.7531118 1.7897122 1.8256287 1.8487953 1.8965010 1.9128830 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27313 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250709 -5.7250644 -3.2470808 -3.2470759 -3.2394540 -3.2394439 -3.2140186 -3.2140022 -1.9860260 -1.9859156 -1.9846515 -1.9843012 -1.9821347 -1.9819538 -1.9812294 -1.9812235 -1.9785585 -1.9784736 -1.9783604 -1.9781880 -1.9770323 -1.9768524 -1.9763095 -1.9760081 -1.9747242 -1.9743276 -1.9730328 -1.9727827 -0.3421695 -0.1763691 -0.0986572 -0.0703372 0.2630063 0.3037110 0.3340260 0.3448425 0.4076282 0.4154525 0.4601958 0.4805097 0.4820295 0.5370908 0.5689475 0.5702741 0.5762331 0.5976981 0.6435577 0.6878518 0.7465277 0.7858127 0.7864680 0.9480233 0.9703540 1.0233457 1.0924142 1.2107388 1.2670714 1.2695712 1.3565660 1.3689295 1.4218716 1.5603001 1.5692157 1.6376404 1.6473458 1.6839573 1.7339384 1.7533012 1.7899945 1.8253396 1.8495605 1.8958942 1.9125172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 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) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3238.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27368 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250702 -5.7250638 -3.2470866 -3.2470831 -3.2394532 -3.2394431 -3.2140179 -3.2140015 -1.9860214 -1.9859065 -1.9846494 -1.9843036 -1.9821340 -1.9819556 -1.9812171 -1.9811846 -1.9785601 -1.9784641 -1.9783619 -1.9781902 -1.9770318 -1.9768500 -1.9763070 -1.9760048 -1.9747233 -1.9743277 -1.9730322 -1.9727826 -0.3418199 -0.1761378 -0.0983792 -0.0700923 0.2633537 0.3037263 0.3339918 0.3444263 0.4076441 0.4153244 0.4602808 0.4803120 0.4816311 0.5370464 0.5689163 0.5700863 0.5762113 0.5977288 0.6435514 0.6876123 0.7465171 0.7853778 0.7862168 0.9476074 0.9702188 1.0232954 1.0918473 1.2111392 1.2662303 1.2692343 1.3562201 1.3685863 1.4219588 1.5603019 1.5686360 1.6377986 1.6476289 1.6841535 1.7338479 1.7534873 1.7902773 1.8250525 1.8503330 1.8952912 1.9121485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 112.980142831802 Maximum CPU time: 107.790000000000