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 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02027 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850616 -1.9850616 -1.9849462 -1.9849462 -1.9825347 -1.9825347 -1.9797834 -1.9797834 -1.9791312 -1.9791312 -1.9787298 -1.9787298 -1.9768945 -1.9768945 -1.9755654 -1.9755654 -1.9745279 -1.9745279 -1.9729237 -1.9729237 -0.1651907 -0.1651907 -0.0062749 -0.0062749 0.2472119 0.2472119 0.2641095 0.2641095 0.3930627 0.3930627 0.4106886 0.4106886 0.4701052 0.4701052 0.5570107 0.5570107 0.5905954 0.5905954 0.6864507 0.6864507 0.7542706 0.7542706 0.9303367 0.9303367 0.9557308 0.9557308 1.1055666 1.1055666 1.2250589 1.2250589 1.2788262 1.2788262 1.4085819 1.4085819 1.4540994 1.4540994 1.4746339 1.4746339 1.6077595 1.6077595 1.6747670 1.6747670 1.9936151 1.9936151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01914 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850615 -1.9850615 -1.9849464 -1.9849464 -1.9825347 -1.9825347 -1.9797834 -1.9797834 -1.9791313 -1.9791313 -1.9787298 -1.9787298 -1.9768945 -1.9768945 -1.9755654 -1.9755654 -1.9745279 -1.9745279 -1.9729236 -1.9729236 -0.1651953 -0.1651953 -0.0062733 -0.0062733 0.2472611 0.2472611 0.2641178 0.2641178 0.3930068 0.3930068 0.4106777 0.4106777 0.4701057 0.4701057 0.5569991 0.5569991 0.5905848 0.5905848 0.6864539 0.6864539 0.7542631 0.7542631 0.9303656 0.9303656 0.9557225 0.9557225 1.1055521 1.1055521 1.2252488 1.2252488 1.2787302 1.2787302 1.4085858 1.4085858 1.4542246 1.4542246 1.4746756 1.4746756 1.6075241 1.6075241 1.6745902 1.6745902 1.9938304 1.9938304 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01802 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850614 -1.9850614 -1.9849465 -1.9849465 -1.9825347 -1.9825347 -1.9797834 -1.9797834 -1.9791313 -1.9791313 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755655 -1.9755655 -1.9745280 -1.9745280 -1.9729236 -1.9729236 -0.1651997 -0.1651997 -0.0062718 -0.0062718 0.2473074 0.2473074 0.2641256 0.2641256 0.3929541 0.3929541 0.4106674 0.4106674 0.4701060 0.4701060 0.5569882 0.5569882 0.5905749 0.5905749 0.6864570 0.6864570 0.7542560 0.7542560 0.9303927 0.9303927 0.9557148 0.9557148 1.1055384 1.1055384 1.2254289 1.2254289 1.2786384 1.2786384 1.4085897 1.4085897 1.4543426 1.4543426 1.4747156 1.4747156 1.6073016 1.6073016 1.6744234 1.6744234 1.9940338 1.9940338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01689 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850613 -1.9850613 -1.9849466 -1.9849466 -1.9825347 -1.9825347 -1.9797834 -1.9797834 -1.9791314 -1.9791314 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755656 -1.9755656 -1.9745280 -1.9745280 -1.9729236 -1.9729236 -0.1652038 -0.1652038 -0.0062703 -0.0062703 0.2473511 0.2473511 0.2641329 0.2641329 0.3929044 0.3929044 0.4106577 0.4106577 0.4701064 0.4701064 0.5569779 0.5569779 0.5905656 0.5905656 0.6864598 0.6864598 0.7542493 0.7542493 0.9304183 0.9304183 0.9557074 0.9557074 1.1055255 1.1055255 1.2255991 1.2255991 1.2785511 1.2785511 1.4085936 1.4085936 1.4544535 1.4544535 1.4747536 1.4747536 1.6070922 1.6070922 1.6742664 1.6742664 1.9942253 1.9942253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01577 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850612 -1.9850612 -1.9849467 -1.9849467 -1.9825347 -1.9825347 -1.9797833 -1.9797833 -1.9791314 -1.9791314 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755656 -1.9755656 -1.9745281 -1.9745281 -1.9729235 -1.9729235 -0.1652076 -0.1652076 -0.0062690 -0.0062690 0.2473920 0.2473920 0.2641397 0.2641397 0.3928580 0.3928580 0.4106487 0.4106487 0.4701068 0.4701068 0.5569683 0.5569683 0.5905568 0.5905568 0.6864625 0.6864625 0.7542430 0.7542430 0.9304422 0.9304422 0.9557005 0.9557005 1.1055135 1.1055135 1.2257592 1.2257592 1.2784684 1.2784684 1.4085975 1.4085975 1.4545572 1.4545572 1.4747896 1.4747896 1.6068959 1.6068959 1.6741195 1.6741195 1.9944048 1.9944048 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01464 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850612 -1.9850612 -1.9849468 -1.9849468 -1.9825347 -1.9825347 -1.9797833 -1.9797833 -1.9791314 -1.9791314 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755657 -1.9755657 -1.9745281 -1.9745281 -1.9729235 -1.9729235 -0.1652111 -0.1652111 -0.0062678 -0.0062678 0.2474302 0.2474302 0.2641460 0.2641460 0.3928146 0.3928146 0.4106403 0.4106403 0.4701071 0.4701071 0.5569594 0.5569594 0.5905487 0.5905487 0.6864649 0.6864649 0.7542372 0.7542372 0.9304646 0.9304646 0.9556940 0.9556940 1.1055023 1.1055023 1.2259091 1.2259091 1.2783905 1.2783905 1.4086012 1.4086012 1.4546537 1.4546537 1.4748236 1.4748236 1.6067128 1.6067128 1.6739825 1.6739825 1.9945722 1.9945722 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01351 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850611 -1.9850611 -1.9849469 -1.9849469 -1.9825347 -1.9825347 -1.9797833 -1.9797833 -1.9791315 -1.9791315 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755657 -1.9755657 -1.9745281 -1.9745281 -1.9729235 -1.9729235 -0.1652144 -0.1652144 -0.0062666 -0.0062666 0.2474655 0.2474655 0.2641518 0.2641518 0.3927745 0.3927745 0.4106325 0.4106325 0.4701074 0.4701074 0.5569511 0.5569511 0.5905412 0.5905412 0.6864672 0.6864672 0.7542318 0.7542318 0.9304852 0.9304852 0.9556881 0.9556881 1.1054919 1.1054919 1.2260484 1.2260484 1.2783176 1.2783176 1.4086048 1.4086048 1.4547432 1.4547432 1.4748554 1.4748554 1.6065431 1.6065431 1.6738556 1.6738556 1.9947275 1.9947275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01239 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850610 -1.9850610 -1.9849470 -1.9849470 -1.9825347 -1.9825347 -1.9797833 -1.9797833 -1.9791315 -1.9791315 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755657 -1.9755657 -1.9745282 -1.9745282 -1.9729234 -1.9729234 -0.1652175 -0.1652175 -0.0062656 -0.0062656 0.2474981 0.2474981 0.2641571 0.2641571 0.3927375 0.3927375 0.4106254 0.4106254 0.4701077 0.4701077 0.5569435 0.5569435 0.5905343 0.5905343 0.6864693 0.6864693 0.7542269 0.7542269 0.9305043 0.9305043 0.9556825 0.9556825 1.1054824 1.1054824 1.2261773 1.2261773 1.2782499 1.2782499 1.4086082 1.4086082 1.4548254 1.4548254 1.4748849 1.4748849 1.6063866 1.6063866 1.6737387 1.6737387 1.9948706 1.9948706 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01126 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850610 -1.9850610 -1.9849471 -1.9849471 -1.9825347 -1.9825347 -1.9797832 -1.9797832 -1.9791315 -1.9791315 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755658 -1.9755658 -1.9745282 -1.9745282 -1.9729234 -1.9729234 -0.1652202 -0.1652202 -0.0062646 -0.0062646 0.2475279 0.2475279 0.2641619 0.2641619 0.3927037 0.3927037 0.4106189 0.4106189 0.4701079 0.4701079 0.5569365 0.5569365 0.5905279 0.5905279 0.6864712 0.6864712 0.7542223 0.7542223 0.9305217 0.9305217 0.9556775 0.9556775 1.1054737 1.1054737 1.2262954 1.2262954 1.2781876 1.2781876 1.4086115 1.4086115 1.4549005 1.4549005 1.4749122 1.4749122 1.6062436 1.6062436 1.6736319 1.6736319 1.9950014 1.9950014 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01014 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850609 -1.9850609 -1.9849472 -1.9849472 -1.9825347 -1.9825347 -1.9797832 -1.9797832 -1.9791316 -1.9791316 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755658 -1.9755658 -1.9745282 -1.9745282 -1.9729234 -1.9729234 -0.1652227 -0.1652227 -0.0062637 -0.0062637 0.2475549 0.2475549 0.2641663 0.2641663 0.3926731 0.3926731 0.4106131 0.4106131 0.4701081 0.4701081 0.5569302 0.5569302 0.5905222 0.5905222 0.6864730 0.6864730 0.7542183 0.7542183 0.9305374 0.9305374 0.9556729 0.9556729 1.1054658 1.1054658 1.2264026 1.2264026 1.2781307 1.2781307 1.4086145 1.4086145 1.4549685 1.4549685 1.4749370 1.4749370 1.6061141 1.6061141 1.6735352 1.6735352 1.9951200 1.9951200 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00901 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850609 -1.9850609 -1.9849472 -1.9849472 -1.9825347 -1.9825347 -1.9797832 -1.9797832 -1.9791316 -1.9791316 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755658 -1.9755658 -1.9745282 -1.9745282 -1.9729234 -1.9729234 -0.1652250 -0.1652250 -0.0062629 -0.0062629 0.2475791 0.2475791 0.2641702 0.2641702 0.3926457 0.3926457 0.4106078 0.4106078 0.4701083 0.4701083 0.5569245 0.5569245 0.5905171 0.5905171 0.6864745 0.6864745 0.7542146 0.7542146 0.9305515 0.9305515 0.9556687 0.9556687 1.1054587 1.1054587 1.2264989 1.2264989 1.2780794 1.2780794 1.4086173 1.4086173 1.4550293 1.4550293 1.4749594 1.4749594 1.6059980 1.6059980 1.6734486 1.6734486 1.9952262 1.9952262 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00788 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850608 -1.9850608 -1.9849473 -1.9849473 -1.9825347 -1.9825347 -1.9797832 -1.9797832 -1.9791316 -1.9791316 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755659 -1.9755659 -1.9745283 -1.9745283 -1.9729234 -1.9729234 -0.1652269 -0.1652269 -0.0062622 -0.0062622 0.2476004 0.2476004 0.2641736 0.2641736 0.3926216 0.3926216 0.4106032 0.4106032 0.4701085 0.4701085 0.5569195 0.5569195 0.5905126 0.5905126 0.6864759 0.6864759 0.7542114 0.7542114 0.9305639 0.9305639 0.9556651 0.9556651 1.1054525 1.1054525 1.2265841 1.2265841 1.2780339 1.2780339 1.4086197 1.4086197 1.4550829 1.4550829 1.4749793 1.4749793 1.6058955 1.6058955 1.6733721 1.6733721 1.9953199 1.9953199 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00676 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850608 -1.9850608 -1.9849474 -1.9849474 -1.9825347 -1.9825347 -1.9797832 -1.9797832 -1.9791316 -1.9791316 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755659 -1.9755659 -1.9745283 -1.9745283 -1.9729234 -1.9729234 -0.1652286 -0.1652286 -0.0062616 -0.0062616 0.2476189 0.2476189 0.2641765 0.2641765 0.3926006 0.3926006 0.4105992 0.4105992 0.4701087 0.4701087 0.5569152 0.5569152 0.5905087 0.5905087 0.6864771 0.6864771 0.7542086 0.7542086 0.9305747 0.9305747 0.9556619 0.9556619 1.1054471 1.1054471 1.2266582 1.2266582 1.2779942 1.2779942 1.4086219 1.4086219 1.4551294 1.4551294 1.4749967 1.4749967 1.6058066 1.6058066 1.6733059 1.6733059 1.9954013 1.9954013 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00563 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850607 -1.9850607 -1.9849474 -1.9849474 -1.9825346 -1.9825346 -1.9797832 -1.9797832 -1.9791316 -1.9791316 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755659 -1.9755659 -1.9745283 -1.9745283 -1.9729233 -1.9729233 -0.1652301 -0.1652301 -0.0062611 -0.0062611 0.2476346 0.2476346 0.2641790 0.2641790 0.3925829 0.3925829 0.4105958 0.4105958 0.4701088 0.4701088 0.5569116 0.5569116 0.5905054 0.5905054 0.6864781 0.6864781 0.7542062 0.7542062 0.9305839 0.9305839 0.9556592 0.9556592 1.1054425 1.1054425 1.2267210 1.2267210 1.2779605 1.2779605 1.4086238 1.4086238 1.4551688 1.4551688 1.4750114 1.4750114 1.6057313 1.6057313 1.6732497 1.6732497 1.9954702 1.9954702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00450 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850607 -1.9850607 -1.9849474 -1.9849474 -1.9825346 -1.9825346 -1.9797832 -1.9797832 -1.9791317 -1.9791317 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755659 -1.9755659 -1.9745283 -1.9745283 -1.9729233 -1.9729233 -0.1652313 -0.1652313 -0.0062607 -0.0062607 0.2476475 0.2476475 0.2641811 0.2641811 0.3925683 0.3925683 0.4105931 0.4105931 0.4701089 0.4701089 0.5569086 0.5569086 0.5905026 0.5905026 0.6864789 0.6864789 0.7542043 0.7542043 0.9305913 0.9305913 0.9556571 0.9556571 1.1054388 1.1054388 1.2267725 1.2267725 1.2779327 1.2779327 1.4086254 1.4086254 1.4552009 1.4552009 1.4750236 1.4750236 1.6056696 1.6056696 1.6732038 1.6732038 1.9955266 1.9955266 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00338 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850607 -1.9850607 -1.9849475 -1.9849475 -1.9825346 -1.9825346 -1.9797832 -1.9797832 -1.9791317 -1.9791317 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755659 -1.9755659 -1.9745283 -1.9745283 -1.9729233 -1.9729233 -0.1652322 -0.1652322 -0.0062604 -0.0062604 0.2476575 0.2476575 0.2641826 0.2641826 0.3925570 0.3925570 0.4105909 0.4105909 0.4701090 0.4701090 0.5569062 0.5569062 0.5905005 0.5905005 0.6864796 0.6864796 0.7542028 0.7542028 0.9305972 0.9305972 0.9556553 0.9556553 1.1054359 1.1054359 1.2268126 1.2268126 1.2779111 1.2779111 1.4086266 1.4086266 1.4552260 1.4552260 1.4750330 1.4750330 1.6056217 1.6056217 1.6731681 1.6731681 1.9955705 1.9955705 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00225 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850607 -1.9850607 -1.9849475 -1.9849475 -1.9825346 -1.9825346 -1.9797832 -1.9797832 -1.9791317 -1.9791317 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755659 -1.9755659 -1.9745283 -1.9745283 -1.9729233 -1.9729233 -0.1652329 -0.1652329 -0.0062602 -0.0062602 0.2476646 0.2476646 0.2641838 0.2641838 0.3925489 0.3925489 0.4105894 0.4105894 0.4701090 0.4701090 0.5569046 0.5569046 0.5904990 0.5904990 0.6864800 0.6864800 0.7542017 0.7542017 0.9306013 0.9306013 0.9556541 0.9556541 1.1054338 1.1054338 1.2268413 1.2268413 1.2778956 1.2778956 1.4086275 1.4086275 1.4552438 1.4552438 1.4750398 1.4750398 1.6055874 1.6055874 1.6731426 1.6731426 1.9956018 1.9956018 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00113 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850607 -1.9850607 -1.9849475 -1.9849475 -1.9825346 -1.9825346 -1.9797831 -1.9797831 -1.9791317 -1.9791317 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755660 -1.9755660 -1.9745283 -1.9745283 -1.9729233 -1.9729233 -0.1652333 -0.1652333 -0.0062600 -0.0062600 0.2476689 0.2476689 0.2641844 0.2641844 0.3925441 0.3925441 0.4105885 0.4105885 0.4701091 0.4701091 0.5569036 0.5569036 0.5904981 0.5904981 0.6864803 0.6864803 0.7542011 0.7542011 0.9306038 0.9306038 0.9556534 0.9556534 1.1054326 1.1054326 1.2268585 1.2268585 1.2778863 1.2778863 1.4086281 1.4086281 1.4552546 1.4552546 1.4750439 1.4750439 1.6055668 1.6055668 1.6731272 1.6731272 1.9956207 1.9956207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.50000 U MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488889 -3.2488889 -3.2392559 -3.2392559 -3.2138496 -3.2138496 -1.9850607 -1.9850607 -1.9849475 -1.9849475 -1.9825346 -1.9825346 -1.9797831 -1.9797831 -1.9791317 -1.9791317 -1.9787298 -1.9787298 -1.9768944 -1.9768944 -1.9755660 -1.9755660 -1.9745283 -1.9745283 -1.9729233 -1.9729233 -0.1652334 -0.1652334 -0.0062600 -0.0062600 0.2476703 0.2476703 0.2641847 0.2641847 0.3925425 0.3925425 0.4105882 0.4105882 0.4701091 0.4701091 0.5569032 0.5569032 0.5904978 0.5904978 0.6864804 0.6864804 0.7542009 0.7542009 0.9306046 0.9306046 0.9556531 0.9556531 1.1054322 1.1054322 1.2268643 1.2268643 1.2778832 1.2778832 1.4086282 1.4086282 1.4552581 1.4552581 1.4750452 1.4750452 1.6055600 1.6055600 1.6731221 1.6731221 1.9956269 1.9956269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 19 ===> TOTAL CPU TIME: 0.4 (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: 7.40029501914978 Maximum CPU time: 7.04000000000000