RuSi B20 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 7.50 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.11236 0.00000 0.00000 0.00000 0.11236 0.00000 0.00000 0.00000 0.11236 8.90005 0.00000 0.00000 0.00000 8.90005 0.00000 0.00000 0.00000 8.90005 :E0_0001: E( 0)= 0.5130 APW+lo :E0_0001: E( 0)= -4.4740 E(BOTTOM)= -4.533 E(TOP)= -4.415 LOCAL ORBITAL :E1_0001: E( 1)= 0.6450 APW+lo :E1_0001: E( 1)= -2.2300 LOCAL ORBITAL :E2_0001: E( 2)= 0.6720 APW+lo :E2_0001: E( 2)= 0.2450 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.553939E+00 -0.252319E-02 -0.900682E-01 -0.320989E+00 0.122745E-01 4 4 4 1 -0.604766E+00 -0.276772E+00 0.389358E-01 0.312223E+00 0.273892E-01 3 3 3 2 -0.256265E+00 0.190858E+00 0.341481E+00 0.440491E+00 0.202300E+00 1 1 1 3 0.708069E+00 0.620824E+00 -0.778190E-01 -0.319672E+00 0.913672E-02 0 0 0 4 0.850641E+00 0.121937E+01 -0.440224E-01 -0.272397E+00 0.200292E-02 0 0 0 5 0.948918E+00 0.181633E+01 -0.322516E-01 -0.249344E+00 0.891110E-03 0 0 0 6 0.103234E+01 0.244806E+01 -0.254422E-01 -0.232776E+00 0.482050E-03 0 0 0 7 0.110715E+01 0.311921E+01 -0.208929E-01 -0.219646E+00 0.289460E-03 0 0 0 8 0.117600E+01 0.382997E+01 -0.176188E-01 -0.208745E+00 0.186155E-03 0 0 0 9 0.124031E+01 0.457937E+01 -0.151485E-01 -0.199437E+00 0.125849E-03 0 0 0 10 0.130098E+01 0.536614E+01 -0.132209E-01 -0.191336E+00 0.884297E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.572691E-01 0.919410E-01 0.572031E-01 -0.415024E-01 0 3 0 1 0.619995E-01 -0.189294E+00 0.257107E+00 -0.141668E+00 0 2 0 2 -0.387524E+00 -0.360236E-02 0.984955E+00 -0.777061E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.82639 5.08250 0.00000 LO COEFFICIENT: l,A,B,C 0 0.10224 0.00000 0.98893 LO COEFFICIENT: l,A,B,C 1 0.36255 5.63131 0.00000 LO COEFFICIENT: l,A,B,C 1 0.09942 0.00000 0.96981 LO COEFFICIENT: l,A,B,C 2 0.94748 0.71104 0.00000 LO COEFFICIENT: l,A,B,C 2 2.72545 0.00000 -1.80231 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 = 113 :E0_0002: E( 0)= 0.5960 APW+lo :E0_0002: E( 0)= 0.1850 LOCAL ORBITAL :E1_0002: E( 1)= 0.5860 APW+lo :E1_0002: E( 1)= 0.1070 LOCAL ORBITAL :E2_0002: E( 2)= 0.6810 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.434757E+00 -0.416425E+00 -0.165592E+00 -0.362974E+00 0.282023E-01 2 2 2 1 -0.571089E+00 0.122202E+00 0.130550E+00 0.369147E+00 0.178409E-01 1 1 1 2 0.693796E+00 0.258003E+00 -0.108276E+00 -0.367112E+00 0.130128E-01 0 0 0 3 0.902082E+00 0.984283E+00 -0.557665E-01 -0.312222E+00 0.252240E-02 0 0 0 4 0.103564E+01 0.171646E+01 -0.386668E-01 -0.283035E+00 0.999502E-03 0 0 0 5 0.114557E+01 0.250208E+01 -0.294260E-01 -0.262204E+00 0.498547E-03 0 0 0 6 0.124245E+01 0.334625E+01 -0.235431E-01 -0.245899E+00 0.281639E-03 0 0 0 7 0.133059E+01 0.424825E+01 -0.194616E-01 -0.232532E+00 0.172638E-03 0 0 0 8 0.141224E+01 0.520603E+01 -0.164700E-01 -0.221249E+00 0.112260E-03 0 0 0 9 0.148880E+01 0.621733E+01 -0.141902E-01 -0.211530E+00 0.763810E-04 0 0 0 10 0.156118E+01 0.727991E+01 -0.124008E-01 -0.203026E+00 0.538797E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.499754E+00 -0.264776E+00 0.997835E+00 -0.110425E-01 0 2 0 1 -0.630253E+00 -0.549907E-01 0.998169E+00 -0.807817E-02 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.91501 2.40233 0.00000 LO COEFFICIENT: l,A,B,C 0 6.95365 0.00000 -6.04927 LO COEFFICIENT: l,A,B,C 1 0.86342 3.77700 0.00000 LO COEFFICIENT: l,A,B,C 1 9.07935 0.00000 -8.22705 LO COEFFICIENT: l,A,B,C 2 0.80732 5.17306 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 113 CPTIME ATPAR = 0.0 R-MT= 2.3700000 2.1000000 FRACTIONAL VOLUME WITHIN MT= 0.0790964 0.0550262 ONE/UNIT CELL VOLUME= 0.141847962E-02 LATTICE CONSTANTS ARE: 8.90005 8.90005 8.90005 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 0.00000 WARPING= 0.01547 0.00000 K= -1 0 0 IND= 6 1. WAVE= 0 -1 0 TAUP= 0.00000 0.00000 WARPING= 0.00000 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 0.00000 WARPING= 0.00000 0.00000 3. WAVE= -1 0 0 TAUP= 0.00000 0.00000 WARPING= 0.00000 0.00000 4. WAVE= 0 0 1 TAUP= 0.00000 0.00000 WARPING= 0.00000 0.00000 5. WAVE= 0 1 0 TAUP= 0.00000 0.00000 WARPING= 0.00000 0.00000 6. WAVE= 1 0 0 TAUP= 0.00000 0.00000 WARPING= 0.00000 0.00000 K= -1 -1 0 IND=12 1. WAVE= 0 -1 -1 TAUP= 1.00000 0.00000 WARPING= 0.00000 0.00205 2. WAVE= -1 0 -1 TAUP= 1.00000 0.00000 WARPING= 0.00000 0.00205 3. WAVE= -1 -1 0 TAUP= 1.00000 0.00000 WARPING= 0.00000 0.00205 4. WAVE= 1 0 -1 TAUP= 1.00000 0.00000 WARPING= 0.00000 0.00205 5. WAVE= 1 0 1 TAUP= -1.00000 0.00000 WARPING= 0.00000 -0.00205 6. WAVE= 0 1 -1 TAUP= -1.00000 0.00000 WARPING= 0.00000 -0.00205 7. WAVE= 0 -1 1 TAUP= 1.00000 0.00000 WARPING= 0.00000 0.00205 8. WAVE= 0 1 1 TAUP= -1.00000 0.00000 WARPING= 0.00000 -0.00205 9. WAVE= 1 1 0 TAUP= -1.00000 0.00000 WARPING= 0.00000 -0.00205 10. WAVE= -1 0 1 TAUP= -1.00000 0.00000 WARPING= 0.00000 -0.00205 11. WAVE= 1 -1 0 TAUP= -1.00000 0.00000 WARPING= 0.00000 -0.00205 12. WAVE= -1 1 0 TAUP= 1.00000 0.00000 WARPING= 0.00000 0.00205 K= -1 -1 -1 IND= 4 1. WAVE= -1 -1 -1 TAUP= 1.00000 0.00000 WARPING= -0.01981 0.00661 2. WAVE= 1 1 -1 TAUP= 1.00000 0.00000 WARPING= -0.01981 0.00661 3. WAVE= 1 -1 1 TAUP= 1.00000 0.00000 WARPING= -0.01981 0.00661 4. WAVE= -1 1 1 TAUP= 1.00000 0.00000 WARPING= -0.01981 0.00661 K= -1 -1 1 IND= 4 1. WAVE= 1 -1 -1 TAUP= 1.00000 0.00000 WARPING= -0.01981 -0.00661 2. WAVE= -1 1 -1 TAUP= 1.00000 0.00000 WARPING= -0.01981 -0.00661 3. WAVE= -1 -1 1 TAUP= 1.00000 0.00000 WARPING= -0.01981 -0.00661 4. WAVE= 1 1 1 TAUP= 1.00000 0.00000 WARPING= -0.01981 -0.00661 K= -2 0 0 IND= 6 1. WAVE= 0 -2 0 TAUP= 1.00000 0.00000 WARPING= 0.01353 0.00000 2. WAVE= 0 0 -2 TAUP= 1.00000 0.00000 WARPING= 0.01353 0.00000 3. WAVE= -2 0 0 TAUP= 1.00000 0.00000 WARPING= 0.01353 0.00000 4. WAVE= 0 0 2 TAUP= 1.00000 0.00000 WARPING= 0.01353 0.00000 5. WAVE= 0 2 0 TAUP= 1.00000 0.00000 WARPING= 0.01353 0.00000 6. WAVE= 2 0 0 TAUP= 1.00000 0.00000 WARPING= 0.01353 0.00000 K= -2 -1 0 IND=12 1. WAVE= 0 -2 -1 TAUP= 1.00000 0.00000 WARPING= 0.00512 0.00000 2. WAVE= -1 0 -2 TAUP= 1.00000 0.00000 WARPING= 0.00512 0.00000 3. WAVE= -2 -1 0 TAUP= 1.00000 0.00000 WARPING= 0.00512 0.00000 4. WAVE= 1 0 -2 TAUP= -1.00000 0.00000 WARPING= -0.00512 0.00000 5. WAVE= 1 0 2 TAUP= 1.00000 0.00000 WARPING= 0.00512 0.00000 6. WAVE= 0 2 -1 TAUP= -1.00000 0.00000 WARPING= -0.00512 0.00000 7. WAVE= 0 -2 1 TAUP= -1.00000 0.00000 WARPING= -0.00512 0.00000 8. WAVE= 0 2 1 TAUP= 1.00000 0.00000 WARPING= 0.00512 0.00000 9. WAVE= 2 1 0 TAUP= 1.00000 0.00000 WARPING= 0.00512 0.00000 10. WAVE= -1 0 2 TAUP= -1.00000 0.00000 WARPING= -0.00512 0.00000 11. WAVE= 2 -1 0 TAUP= -1.00000 0.00000 WARPING= -0.00512 0.00000 12. WAVE= -2 1 0 TAUP= -1.00000 0.00000 WARPING= -0.00512 0.00000 K= -2 0 -1 IND=12 1. WAVE= -1 -2 0 TAUP= 1.00000 0.00000 WARPING= 0.00000 -0.00201 2. WAVE= 0 -1 -2 TAUP= 1.00000 0.00000 WARPING= 0.00000 -0.00201 3. WAVE= -2 0 -1 TAUP= 1.00000 0.00000 WARPING= 0.00000 -0.00201 4. WAVE= 0 1 -2 TAUP= 1.00000 0.00000 WARPING= 0.00000 -0.00201 5. WAVE= 0 -1 2 TAUP= -1.00000 0.00000 WARPING= 0.00000 0.00201 6. WAVE= 1 2 0 TAUP= -1.00000 0.00000 WARPING= 0.00000 0.00201 7. WAVE= 1 -2 0 TAUP= 1.00000 0.00000 WARPING= 0.00000 -0.00201 8. WAVE= -1 2 0 TAUP= -1.00000 0.00000 WARPING= 0.00000 0.00201 9. WAVE= 2 0 -1 TAUP= -1.00000 0.00000 WARPING= 0.00000 0.00201 10. WAVE= 0 1 2 TAUP= -1.00000 0.00000 WARPING= 0.00000 0.00201 11. WAVE= 2 0 1 TAUP= -1.00000 0.00000 WARPING= 0.00000 0.00201 12. WAVE= -2 0 1 TAUP= 1.00000 0.00000 WARPING= 0.00000 -0.00201 Matrix size 639 allocate HS 6.2 MB allocate Z 9.8 MB allocate spanel 1.2 MB dimensions 639 128 allocate hpanel 1.2 MB dimensions 639 128 allocate spanelus 1.2 MB dimensions 639 128 allocate slen 0.6 MB dimensions 639 128 allocate x2 0.6 MB dimensions 639 128 allocate legendre 8.1 MB dimensions 639 13 128 allocate al,bl (row) 0.2 MB dimensions 639 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 639 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 639 4 allocate phsc 0.0 MB dimensions 639 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) : 0.3 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5798.158 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 3598.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 2244.448 Mflops Seclr4(Backtransform (CPU)) : 0.030 1156.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 639 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -4.4636379 -4.4599716 -4.4599716 -4.4599716 -2.2762251 -2.2762251 -2.2762251 -2.2631171 -2.2629047 -2.2629047 -2.2629047 -2.2512743 -2.2512743 -2.2466901 -2.2466901 -2.2466901 -0.0370459 0.2657115 0.2657115 0.2657115 0.4812739 0.4812739 0.4812739 0.5398033 0.5506658 0.5506658 0.5506658 0.6053295 0.6053295 0.6053295 0.6085811 0.6085811 0.7028174 0.7028174 0.7028174 0.8419447 0.8419447 0.8419447 0.8556908 0.8556908 0.9555114 0.9555114 0.9555114 1.1133908 1.1133908 1.1133908 1.2103815 1.2103815 1.2753946 1.2753946 1.2753946 1.2969231 1.4000720 1.4000720 1.4000720 1.4238460 1.4238460 1.4238460 1.4901203 1.6508293 1.6530158 1.6530158 1.6530158 1.8513688 1.8513688 2.0651499 2.0651499 2.0651499 2.0908221 2.0908221 2.1344345 2.1367841 2.1367841 2.1367841 2.3422779 2.3422779 2.3422779 2.3723229 2.3723229 2.3723229 2.3831814 2.3831814 2.4743917 2.4743917 2.4743917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 6.5 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 654 128 allocate hpanel 1.3 MB dimensions 654 128 allocate spanelus 1.3 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 654 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 654 4 allocate phsc 0.0 MB dimensions 654 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 84 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4662.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 3858.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 2072.046 Mflops Seclr4(Backtransform (CPU)) : 0.030 1197.605 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.00000 0.08333 2 MATRIX SIZE 654 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4635916 -4.4602417 -4.4599568 -4.4597649 -2.2771277 -2.2763177 -2.2751370 -2.2641654 -2.2634634 -2.2629300 -2.2614410 -2.2512415 -2.2510819 -2.2469470 -2.2468445 -2.2465188 -0.0333670 0.2434296 0.2663010 0.2851559 0.4542432 0.4842943 0.5028216 0.5371132 0.5386618 0.5488388 0.5684686 0.6000710 0.6009632 0.6091799 0.6113453 0.6145623 0.6909232 0.7048596 0.7152979 0.8259418 0.8331200 0.8534050 0.8554759 0.8611955 0.9400923 0.9529918 0.9719132 1.1017079 1.1117201 1.1217239 1.2004283 1.2106953 1.2662669 1.2680390 1.2788057 1.3157207 1.3572969 1.3928661 1.4108565 1.4178802 1.4387456 1.4769142 1.5035075 1.6080517 1.6585489 1.6706919 1.6838382 1.8443424 1.8577959 2.0305742 2.0322017 2.0557076 2.0774785 2.0975883 2.1170611 2.1422993 2.1597646 2.1694734 2.2915958 2.3257593 2.3617792 2.3684706 2.3769566 2.3841839 2.3904977 2.4149050 2.4580869 2.4612067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 654 allocate HS 6.5 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 654 128 allocate hpanel 1.3 MB dimensions 654 128 allocate spanelus 1.3 MB dimensions 654 128 allocate slen 0.6 MB dimensions 654 128 allocate x2 0.6 MB dimensions 654 128 allocate legendre 8.3 MB dimensions 654 13 128 allocate al,bl (row) 0.2 MB dimensions 654 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 654 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) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 654 4 allocate phsc 0.0 MB dimensions 654 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 84 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5328.119 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 3858.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 2101.230 Mflops Seclr4(Backtransform (CPU)) : 0.040 898.204 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.00000 0.16667 3 MATRIX SIZE 654 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4634531 -4.4605674 -4.4599128 -4.4596226 -2.2777975 -2.2765626 -2.2739034 -2.2651449 -2.2642038 -2.2632013 -2.2598086 -2.2511425 -2.2505308 -2.2472753 -2.2472599 -2.2464481 -0.0224447 0.2175719 0.2681798 0.3014788 0.4281434 0.4931693 0.5174279 0.5222825 0.5289527 0.5522914 0.5910454 0.5962282 0.6006918 0.6103847 0.6186085 0.6197467 0.6829996 0.7101756 0.7245319 0.8099031 0.8145526 0.8470307 0.8551116 0.8760012 0.9245665 0.9459514 0.9943162 1.0899057 1.1072040 1.1254378 1.1770242 1.2118869 1.2524229 1.2603568 1.2875719 1.3362278 1.3405992 1.3741402 1.4057158 1.4412067 1.4522691 1.5345935 1.5532835 1.5699703 1.6849138 1.6854409 1.7091724 1.8271090 1.8758194 1.9752615 1.9762911 2.0174185 2.0728453 2.1042183 2.1109265 2.1604121 2.1652288 2.2109522 2.2196518 2.3269710 2.3281813 2.3617890 2.3821667 2.3924118 2.4323451 2.4579154 2.4618919 2.4847026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 666 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 666 128 allocate hpanel 1.3 MB dimensions 666 128 allocate spanelus 1.3 MB dimensions 666 128 allocate slen 0.7 MB dimensions 666 128 allocate x2 0.7 MB dimensions 666 128 allocate legendre 8.5 MB dimensions 666 13 128 allocate al,bl (row) 0.2 MB dimensions 666 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 666 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 666 4 allocate phsc 0.0 MB dimensions 666 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4923.472 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3938.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 2129.069 Mflops Seclr4(Backtransform (CPU)) : 0.040 909.290 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.00000 0.25000 4 MATRIX SIZE 666 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4632304 -4.4609398 -4.4598447 -4.4595436 -2.2782294 -2.2769393 -2.2725756 -2.2658031 -2.2651694 -2.2637249 -2.2580863 -2.2510709 -2.2497712 -2.2479009 -2.2476180 -2.2465088 -0.0046356 0.1875504 0.2716246 0.3121120 0.4098858 0.5002062 0.5077254 0.5215834 0.5298151 0.5571315 0.5929852 0.5987765 0.6100347 0.6108037 0.6265886 0.6340619 0.6791652 0.7140680 0.7282343 0.7799448 0.8066865 0.8381207 0.8555175 0.8787757 0.9125772 0.9353215 1.0186857 1.0804241 1.0988681 1.1350033 1.1496508 1.2155924 1.2443244 1.2589171 1.2978513 1.3274697 1.3503866 1.3642224 1.3960205 1.4650896 1.4808194 1.5343224 1.5930385 1.6240777 1.6468050 1.7216799 1.7645504 1.8100658 1.8990631 1.9114086 1.9359027 1.9788521 2.0878212 2.0956224 2.1237832 2.1275517 2.1688140 2.1723073 2.2413519 2.2923238 2.3402662 2.3566431 2.3719177 2.3783516 2.4730762 2.4787450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 666 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 666 128 allocate hpanel 1.3 MB dimensions 666 128 allocate spanelus 1.3 MB dimensions 666 128 allocate slen 0.7 MB dimensions 666 128 allocate x2 0.7 MB dimensions 666 128 allocate legendre 8.5 MB dimensions 666 13 128 allocate al,bl (row) 0.2 MB dimensions 666 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 666 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 666 4 allocate phsc 0.0 MB dimensions 666 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5626.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3938.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 2423.863 Mflops Seclr4(Backtransform (CPU)) : 0.030 1212.386 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.00000 0.33333 5 MATRIX SIZE 666 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4629334 -4.4613441 -4.4597617 -4.4595187 -2.2784137 -2.2773691 -2.2712089 -2.2662502 -2.2661109 -2.2643860 -2.2563374 -2.2512085 -2.2489616 -2.2485075 -2.2479877 -2.2467020 0.0194410 0.1538118 0.2770213 0.3128895 0.4059348 0.4774351 0.5197576 0.5237462 0.5410945 0.5573534 0.5902803 0.6030550 0.6117700 0.6135905 0.6396560 0.6491729 0.6832795 0.7065648 0.7242251 0.7549093 0.8032077 0.8285464 0.8581182 0.8740660 0.9056905 0.9225967 1.0306492 1.0754711 1.0848879 1.1234068 1.1688601 1.2238361 1.2454549 1.2601162 1.2978849 1.3375105 1.3386347 1.3598169 1.3866054 1.4812167 1.5093341 1.5374611 1.5883517 1.6492018 1.6748159 1.7499200 1.7969192 1.8258543 1.8559618 1.9026987 1.9385753 1.9643848 2.0558570 2.0925322 2.1067747 2.1304307 2.1412244 2.1677000 2.2524857 2.2733589 2.3328100 2.3519126 2.3680745 2.3869113 2.4561500 2.4963357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 662 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 662 128 allocate hpanel 1.3 MB dimensions 662 128 allocate spanelus 1.3 MB dimensions 662 128 allocate slen 0.6 MB dimensions 662 128 allocate x2 0.6 MB dimensions 662 128 allocate legendre 8.4 MB dimensions 662 13 128 allocate al,bl (row) 0.2 MB dimensions 662 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 662 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 662 4 allocate phsc 0.0 MB dimensions 662 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6447.056 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3868.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 2119.580 Mflops Seclr4(Backtransform (CPU)) : 0.030 1197.867 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.00000 0.41667 6 MATRIX SIZE 662 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4625782 -4.4617635 -4.4596746 -4.4595391 -2.2783719 -2.2777909 -2.2698644 -2.2673923 -2.2660618 -2.2650786 -2.2546400 -2.2518896 -2.2487569 -2.2483478 -2.2481958 -2.2470453 0.0488510 0.1179823 0.2846335 0.3049700 0.4158379 0.4546353 0.5233396 0.5346312 0.5503684 0.5541535 0.5929784 0.6081149 0.6132175 0.6132238 0.6493383 0.6574764 0.6853513 0.6965862 0.7152673 0.7402590 0.8055427 0.8195506 0.8631211 0.8705143 0.9015631 0.9101686 1.0370435 1.0667032 1.0768175 1.1012860 1.2174384 1.2349039 1.2474431 1.2624492 1.2920976 1.3145075 1.3582593 1.3696241 1.3748668 1.4855472 1.4988758 1.5216848 1.6037153 1.6874026 1.7021488 1.7528840 1.7912425 1.8082729 1.8923078 1.8972711 1.9727287 1.9858508 2.0022474 2.0491284 2.0996764 2.1272649 2.1383284 2.1756507 2.2472679 2.2801032 2.2902348 2.3389429 2.3749956 2.4113003 2.4223077 2.4937748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 7.0 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 678 128 allocate hpanel 1.3 MB dimensions 678 128 allocate spanelus 1.3 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3895.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 2308.635 Mflops Seclr4(Backtransform (CPU)) : 0.030 1256.470 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.00000 0.50000 7 MATRIX SIZE 678 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -4.4621831 -4.4621831 -4.4595967 -4.4595967 -2.2781575 -2.2781575 -2.2685978 -2.2685978 -2.2656929 -2.2656929 -2.2531260 -2.2531260 -2.2486503 -2.2486503 -2.2475605 -2.2475605 0.0822797 0.0822797 0.2943316 0.2943316 0.4334412 0.4334412 0.5306715 0.5306715 0.5543751 0.5543751 0.6026200 0.6026200 0.6135209 0.6135209 0.6568093 0.6568093 0.6851240 0.6851240 0.7260465 0.7260465 0.8116295 0.8116295 0.8679439 0.8679439 0.9020075 0.9020075 1.0490155 1.0490155 1.0853417 1.0853417 1.2437587 1.2437587 1.2553520 1.2553520 1.2928793 1.2928793 1.3641523 1.3641523 1.4205240 1.4205240 1.5131197 1.5131197 1.6535129 1.6535129 1.7368098 1.7368098 1.7956421 1.7956421 1.9060876 1.9060876 1.9906123 1.9906123 2.0165264 2.0165264 2.0858806 2.0858806 2.1808794 2.1808794 2.2442163 2.2442163 2.3131081 2.3131081 2.3859146 2.3859146 2.4613594 2.4613594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 655 allocate HS 6.5 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 655 128 allocate hpanel 1.3 MB dimensions 655 128 allocate spanelus 1.3 MB dimensions 655 128 allocate slen 0.6 MB dimensions 655 128 allocate x2 0.6 MB dimensions 655 128 allocate legendre 8.3 MB dimensions 655 13 128 allocate al,bl (row) 0.2 MB dimensions 655 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 655 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 655 4 allocate phsc 0.0 MB dimensions 655 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 84 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5352.598 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 3876.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 2110.884 Mflops Seclr4(Backtransform (CPU)) : 0.040 900.952 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.08333 0.08333 8 MATRIX SIZE 655 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4635453 -4.4603484 -4.4599725 -4.4596890 -2.2774878 -2.2762338 -2.2747568 -2.2647025 -2.2636331 -2.2628652 -2.2609635 -2.2511120 -2.2509482 -2.2472207 -2.2469775 -2.2463348 -0.0297055 0.2366692 0.2618853 0.2940976 0.4457787 0.4811565 0.5103828 0.5252267 0.5393878 0.5580718 0.5731466 0.5981335 0.6035521 0.6067661 0.6128013 0.6186739 0.6859961 0.7050666 0.7221044 0.8174583 0.8321506 0.8508769 0.8540469 0.8659108 0.9325506 0.9552244 0.9758845 1.0987107 1.1053254 1.1274349 1.1970271 1.2042001 1.2568342 1.2700253 1.2887068 1.3126037 1.3481111 1.3781631 1.4038590 1.4389266 1.4668030 1.4916402 1.5133992 1.6081715 1.6339986 1.6752374 1.7153389 1.8433531 1.8568277 2.0073367 2.0261994 2.0340793 2.0668063 2.0877584 2.1171169 2.1386930 2.1666828 2.1985639 2.2878162 2.3119059 2.3530701 2.3582359 2.3712358 2.3808067 2.4092081 2.4352481 2.4470620 2.4942846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 658 allocate HS 6.6 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 658 128 allocate hpanel 1.3 MB dimensions 658 128 allocate spanelus 1.3 MB dimensions 658 128 allocate slen 0.6 MB dimensions 658 128 allocate x2 0.6 MB dimensions 658 128 allocate legendre 8.4 MB dimensions 658 13 128 allocate al,bl (row) 0.2 MB dimensions 658 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 658 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 658 4 allocate phsc 0.0 MB dimensions 658 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) : 0.2 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4748.172 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 3929.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 2053.264 Mflops Seclr4(Backtransform (CPU)) : 0.040 898.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.08333 0.16667 9 MATRIX SIZE 658 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4634089 -4.4606136 -4.4599454 -4.4595882 -2.2779811 -2.2763855 -2.2737967 -2.2654588 -2.2642450 -2.2631437 -2.2597342 -2.2509641 -2.2504115 -2.2478241 -2.2471675 -2.2461940 -0.0188371 0.2166420 0.2614208 0.3068451 0.4262840 0.4869665 0.5063880 0.5189317 0.5402287 0.5592813 0.5919480 0.5978928 0.6041618 0.6112789 0.6127964 0.6264430 0.6784659 0.7078804 0.7319230 0.8054399 0.8154336 0.8440300 0.8523118 0.8750645 0.9199798 0.9499365 0.9930808 1.0896626 1.1020205 1.1307528 1.1771403 1.2011789 1.2553272 1.2654025 1.2800300 1.3249049 1.3300877 1.3896047 1.4061460 1.4438375 1.4867767 1.5401485 1.5614437 1.5773041 1.6410206 1.6986343 1.7367550 1.8351561 1.8658425 1.9608809 1.9797046 2.0183981 2.0386712 2.0838866 2.1157727 2.1439086 2.1813732 2.2282676 2.2378402 2.3040491 2.3353970 2.3512811 2.3718795 2.4015114 2.4254217 2.4383779 2.4868916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 6.6 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 656 128 allocate hpanel 1.3 MB dimensions 656 128 allocate spanelus 1.3 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 656 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 656 4 allocate phsc 0.0 MB dimensions 656 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4705.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 4032.863 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 2091.114 Mflops Seclr4(Backtransform (CPU)) : 0.040 882.189 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.08333 0.25000 10 MATRIX SIZE 656 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4631890 -4.4609572 -4.4598802 -4.4595298 -2.2783058 -2.2767403 -2.2725807 -2.2660122 -2.2651471 -2.2637007 -2.2582015 -2.2508929 -2.2496654 -2.2484662 -2.2474437 -2.2462042 -0.0011182 0.1886906 0.2651877 0.3146846 0.4107105 0.4877006 0.5001319 0.5248471 0.5357300 0.5622879 0.5972956 0.5990821 0.6093875 0.6131669 0.6231287 0.6408169 0.6746257 0.7081540 0.7384003 0.7811742 0.8040077 0.8339148 0.8515238 0.8774441 0.9092121 0.9389332 1.0143797 1.0800150 1.1046288 1.1334534 1.1528134 1.2018710 1.2491147 1.2602560 1.2801283 1.3199463 1.3388971 1.3961735 1.4157098 1.4528564 1.5101166 1.5436250 1.5903538 1.6237916 1.6432557 1.7227643 1.7514149 1.8377600 1.8760902 1.9178541 1.9416629 1.9789073 2.0379972 2.0870586 2.1074403 2.1257425 2.1824507 2.2150168 2.2470689 2.2697312 2.3256415 2.3614470 2.3641490 2.4003558 2.4569007 2.4673102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 6.5 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 653 128 allocate hpanel 1.3 MB dimensions 653 128 allocate spanelus 1.3 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 653 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 653 4 allocate phsc 0.0 MB dimensions 653 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6187.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3712.601 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 2062.556 Mflops Seclr4(Backtransform (CPU)) : 0.040 874.138 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.08333 0.33333 11 MATRIX SIZE 653 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4628969 -4.4613439 -4.4597949 -4.4595195 -2.2784132 -2.2771824 -2.2712701 -2.2664166 -2.2660601 -2.2643866 -2.2565742 -2.2511926 -2.2491228 -2.2486316 -2.2477641 -2.2463761 0.0228274 0.1559076 0.2716733 0.3129989 0.4078991 0.4692686 0.5143842 0.5267957 0.5373405 0.5641727 0.5945334 0.6036114 0.6094835 0.6165087 0.6375317 0.6526412 0.6827007 0.6998409 0.7346213 0.7563467 0.8003148 0.8232896 0.8534666 0.8746358 0.9022655 0.9259283 1.0264228 1.0748928 1.0936856 1.1281046 1.1641530 1.2071487 1.2399252 1.2621705 1.2768931 1.3292250 1.3515758 1.3849527 1.4177754 1.4733088 1.5231992 1.5450890 1.5813456 1.6426242 1.6899807 1.7465563 1.7700752 1.8468710 1.8629723 1.8979325 1.9422796 1.9634900 2.0314680 2.0689593 2.0884967 2.1097059 2.1834985 2.1931409 2.2487435 2.2642669 2.3151420 2.3573960 2.3723270 2.3958353 2.4706591 2.4852848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 664 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 664 128 allocate hpanel 1.3 MB dimensions 664 128 allocate spanelus 1.3 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3903.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 2559.606 Mflops Seclr4(Backtransform (CPU)) : 0.030 1205.116 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.08333 0.41667 12 MATRIX SIZE 664 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4625483 -4.4617517 -4.4597032 -4.4595532 -2.2783151 -2.2776446 -2.2699558 -2.2674603 -2.2660982 -2.2651089 -2.2549578 -2.2521226 -2.2489678 -2.2483384 -2.2477852 -2.2467219 0.0520583 0.1206072 0.2805623 0.3034269 0.4172008 0.4507793 0.5228533 0.5254281 0.5491594 0.5630611 0.5936802 0.6072893 0.6098599 0.6183354 0.6449611 0.6632485 0.6814767 0.6996838 0.7202208 0.7417554 0.8019019 0.8139620 0.8592116 0.8715086 0.8990625 0.9128928 1.0358000 1.0692946 1.0809183 1.1060837 1.2034760 1.2189712 1.2331285 1.2525306 1.2856847 1.3412179 1.3641611 1.3831287 1.4063445 1.4865023 1.4991718 1.5303378 1.5967388 1.6615110 1.7332278 1.7587468 1.7799910 1.8125048 1.8860814 1.8974237 1.9680829 1.9817087 1.9947893 2.0446715 2.0743525 2.1239262 2.1409056 2.2019858 2.2385534 2.2802993 2.2877451 2.3465256 2.3904274 2.4022879 2.4360768 2.4571589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 672 allocate HS 6.9 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 672 128 allocate hpanel 1.3 MB dimensions 672 128 allocate spanelus 1.3 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3915.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 2489.965 Mflops Seclr4(Backtransform (CPU)) : 0.040 925.747 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.08333 0.50000 13 MATRIX SIZE 672 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4621607 -4.4621607 -4.4596185 -4.4596185 -2.2780465 -2.2780465 -2.2686791 -2.2686791 -2.2657190 -2.2657190 -2.2534531 -2.2534531 -2.2486545 -2.2486545 -2.2472218 -2.2472218 0.0852461 0.0852461 0.2915274 0.2915274 0.4328118 0.4328118 0.5251421 0.5251421 0.5588139 0.5588139 0.6001638 0.6001638 0.6150879 0.6150879 0.6562638 0.6562638 0.6884499 0.6884499 0.7278503 0.7278503 0.8067189 0.8067189 0.8664908 0.8664908 0.9026226 0.9026226 1.0507321 1.0507321 1.0890696 1.0890696 1.2227414 1.2227414 1.2379597 1.2379597 1.3133637 1.3133637 1.3873464 1.3873464 1.4253333 1.4253333 1.5170634 1.5170634 1.6378073 1.6378073 1.7569098 1.7569098 1.7936329 1.7936329 1.8946860 1.8946860 1.9821482 1.9821482 2.0142225 2.0142225 2.0855398 2.0855398 2.1765946 2.1765946 2.2488492 2.2488492 2.3171555 2.3171555 2.4091798 2.4091798 2.4273856 2.4273856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 658 allocate HS 6.6 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 658 128 allocate hpanel 1.3 MB dimensions 658 128 allocate spanelus 1.3 MB dimensions 658 128 allocate slen 0.6 MB dimensions 658 128 allocate x2 0.6 MB dimensions 658 128 allocate legendre 8.4 MB dimensions 658 13 128 allocate al,bl (row) 0.2 MB dimensions 658 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 658 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 658 4 allocate phsc 0.0 MB dimensions 658 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5426.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 3929.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 2053.264 Mflops Seclr4(Backtransform (CPU)) : 0.030 1197.867 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.16667 0.08333 14 MATRIX SIZE 658 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4634089 -4.4606136 -4.4599454 -4.4595883 -2.2779799 -2.2763865 -2.2737961 -2.2654588 -2.2642441 -2.2631441 -2.2597335 -2.2509637 -2.2504103 -2.2478292 -2.2471615 -2.2461973 -0.0188373 0.2166248 0.2614596 0.3068356 0.4263871 0.4863793 0.5078458 0.5186330 0.5369316 0.5635853 0.5912674 0.5960029 0.6016775 0.6119620 0.6191607 0.6222901 0.6788890 0.7098482 0.7299826 0.8040525 0.8170961 0.8430202 0.8528980 0.8752921 0.9201043 0.9499134 0.9927240 1.0897817 1.1013105 1.1314376 1.1778610 1.2025915 1.2473607 1.2620240 1.3026995 1.3109824 1.3372273 1.3647217 1.4261922 1.4477280 1.4865455 1.5381428 1.5466895 1.5874043 1.6423788 1.7036779 1.7348268 1.8221326 1.8758904 1.9520270 1.9958059 2.0063529 2.0470652 2.0862739 2.1117679 2.1393165 2.1953520 2.2170008 2.2340705 2.3169231 2.3248894 2.3506260 2.3686697 2.3910435 2.4279791 2.4592079 2.4895648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 657 allocate HS 6.6 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 657 128 allocate hpanel 1.3 MB dimensions 657 128 allocate spanelus 1.3 MB dimensions 657 128 allocate slen 0.6 MB dimensions 657 128 allocate x2 0.6 MB dimensions 657 128 allocate legendre 8.3 MB dimensions 657 13 128 allocate al,bl (row) 0.2 MB dimensions 657 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 657 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 657 4 allocate phsc 0.0 MB dimensions 657 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4726.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 3911.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 2100.692 Mflops Seclr4(Backtransform (CPU)) : 0.030 1179.841 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.16667 0.16667 15 MATRIX SIZE 657 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4632782 -4.4607666 -4.4599739 -4.4595373 -2.2782564 -2.2762204 -2.2733623 -2.2659618 -2.2646616 -2.2632124 -2.2593007 -2.2505933 -2.2500941 -2.2485614 -2.2472463 -2.2458751 -0.0081313 0.2100280 0.2516722 0.3149405 0.4197843 0.4819548 0.4895754 0.5167516 0.5458786 0.5737795 0.5919778 0.6020359 0.6071534 0.6110802 0.6191281 0.6352113 0.6704796 0.7094750 0.7404610 0.7972489 0.8079904 0.8329904 0.8486989 0.8748073 0.9110339 0.9511826 0.9977669 1.0881946 1.0959771 1.1381849 1.1702637 1.1918102 1.2465654 1.2649751 1.2733208 1.3104220 1.3352664 1.3769970 1.4391546 1.4808355 1.5179489 1.5571917 1.5746635 1.5990080 1.6128654 1.7146823 1.7567084 1.8137917 1.8788906 1.9263000 1.9854891 1.9906950 2.0190393 2.0628415 2.0999109 2.1330853 2.1984468 2.2291428 2.2473829 2.2937796 2.3107089 2.3432389 2.3754848 2.4001503 2.4195375 2.4695703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 660 allocate HS 6.6 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 660 128 allocate hpanel 1.3 MB dimensions 660 128 allocate spanelus 1.3 MB dimensions 660 128 allocate slen 0.6 MB dimensions 660 128 allocate x2 0.6 MB dimensions 660 128 allocate legendre 8.4 MB dimensions 660 13 128 allocate al,bl (row) 0.2 MB dimensions 660 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 660 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 660 4 allocate phsc 0.0 MB dimensions 660 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5476.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3833.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 2044.416 Mflops Seclr4(Backtransform (CPU)) : 0.030 1190.640 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.16667 0.25000 16 MATRIX SIZE 660 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4630686 -4.4610249 -4.4599455 -4.4595178 -2.2784004 -2.2763724 -2.2725364 -2.2663328 -2.2654386 -2.2636820 -2.2583594 -2.2505897 -2.2498732 -2.2486914 -2.2474150 -2.2457295 0.0093118 0.1908340 0.2506529 0.3173914 0.4128642 0.4718416 0.4879190 0.5175011 0.5502418 0.5703888 0.5952803 0.6056332 0.6120144 0.6176346 0.6217310 0.6547655 0.6665344 0.7057207 0.7481576 0.7829359 0.7943282 0.8208523 0.8451992 0.8739325 0.9020302 0.9427293 1.0120833 1.0790126 1.1100714 1.1340609 1.1552188 1.1914811 1.2413155 1.2463320 1.2652372 1.3099076 1.3551643 1.3989794 1.4547960 1.4878085 1.5407576 1.5632949 1.5964369 1.6129408 1.6500236 1.7200340 1.7433794 1.8236779 1.8865367 1.9101851 1.9593814 1.9707528 1.9974687 2.0615740 2.0913593 2.1101754 2.1892882 2.2307995 2.2423823 2.2703050 2.3019609 2.3536452 2.3795156 2.4188759 2.4390758 2.4583775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 660 allocate HS 6.6 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 660 128 allocate hpanel 1.3 MB dimensions 660 128 allocate spanelus 1.3 MB dimensions 660 128 allocate slen 0.6 MB dimensions 660 128 allocate x2 0.6 MB dimensions 660 128 allocate legendre 8.4 MB dimensions 660 13 128 allocate al,bl (row) 0.2 MB dimensions 660 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 660 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 660 4 allocate phsc 0.0 MB dimensions 660 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4791.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3833.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 2129.600 Mflops Seclr4(Backtransform (CPU)) : 0.040 892.980 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.16667 0.33333 17 MATRIX SIZE 660 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4627911 -4.4613540 -4.4598723 -4.4595390 -2.2783503 -2.2767633 -2.2714380 -2.2666454 -2.2662544 -2.2643813 -2.2570968 -2.2515673 -2.2494718 -2.2481160 -2.2475857 -2.2457914 0.0328590 0.1617613 0.2575013 0.3105778 0.4137570 0.4570178 0.4970276 0.5234350 0.5489034 0.5662158 0.5972778 0.6048380 0.6100143 0.6246855 0.6339271 0.6600535 0.6848823 0.6970102 0.7433500 0.7595807 0.7915385 0.8095476 0.8453351 0.8714155 0.8966421 0.9318379 1.0226236 1.0754481 1.1025263 1.1404352 1.1561594 1.1918181 1.2212132 1.2372781 1.2638541 1.3379646 1.3730021 1.4172673 1.4580361 1.4881022 1.5390138 1.5710385 1.5778283 1.6457492 1.6935271 1.7282635 1.7534613 1.8264179 1.8857540 1.9076215 1.9416181 1.9676409 1.9972022 2.0393405 2.0681427 2.1059275 2.1840641 2.1983574 2.2469675 2.2724572 2.3040853 2.3423208 2.3841691 2.4168073 2.4419332 2.4826554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 664 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 664 128 allocate hpanel 1.3 MB dimensions 664 128 allocate spanelus 1.3 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 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) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5576.285 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3777.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 2081.813 Mflops Seclr4(Backtransform (CPU)) : 0.030 1205.116 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.16667 0.41667 18 MATRIX SIZE 664 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4624611 -4.4617206 -4.4597778 -4.4595968 -2.2781145 -2.2772528 -2.2702145 -2.2677135 -2.2661850 -2.2651167 -2.2556970 -2.2528672 -2.2489926 -2.2481328 -2.2471593 -2.2460667 0.0615464 0.1282700 0.2686637 0.2973506 0.4218438 0.4444355 0.5054500 0.5251625 0.5519144 0.5660599 0.5929087 0.6013061 0.6134009 0.6255765 0.6460324 0.6704181 0.6807976 0.7045933 0.7269316 0.7444364 0.7920506 0.8007708 0.8503076 0.8659731 0.8989479 0.9203371 1.0327593 1.0673383 1.0931872 1.1243307 1.1797615 1.1973949 1.2087741 1.2240470 1.2872188 1.3708265 1.3800310 1.4202021 1.4610285 1.4804174 1.5190988 1.5471845 1.5932502 1.6408798 1.7386785 1.7631042 1.7773118 1.8127704 1.8696945 1.8973426 1.9619209 1.9704056 1.9958506 2.0202054 2.0473638 2.1253795 2.1439934 2.2155632 2.2228190 2.2858227 2.2990634 2.3469031 2.3654938 2.3911698 2.4416325 2.4921218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 660 allocate HS 6.6 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 660 128 allocate hpanel 1.3 MB dimensions 660 128 allocate spanelus 1.3 MB dimensions 660 128 allocate slen 0.6 MB dimensions 660 128 allocate x2 0.6 MB dimensions 660 128 allocate legendre 8.4 MB dimensions 660 13 128 allocate al,bl (row) 0.2 MB dimensions 660 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 660 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 660 4 allocate phsc 0.0 MB dimensions 660 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5476.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3833.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 2222.191 Mflops Seclr4(Backtransform (CPU)) : 0.030 1190.640 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.16667 0.50000 19 MATRIX SIZE 660 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4620970 -4.4620970 -4.4596802 -4.4596802 -2.2777254 -2.2777254 -2.2689480 -2.2689480 -2.2657500 -2.2657500 -2.2542552 -2.2542552 -2.2485259 -2.2485259 -2.2465381 -2.2465381 0.0939927 0.0939927 0.2824570 0.2824570 0.4327909 0.4327909 0.5154862 0.5154862 0.5628283 0.5628283 0.5935084 0.5935084 0.6201891 0.6201891 0.6609620 0.6609620 0.6928190 0.6928190 0.7319586 0.7319586 0.7949439 0.7949439 0.8580875 0.8580875 0.9084431 0.9084431 1.0483295 1.0483295 1.1052418 1.1052418 1.1918696 1.1918696 1.2134785 1.2134785 1.3320599 1.3320599 1.4206742 1.4206742 1.4560237 1.4560237 1.5252675 1.5252675 1.6205698 1.6205698 1.7630595 1.7630595 1.8105440 1.8105440 1.8660066 1.8660066 1.9732911 1.9732911 2.0017534 2.0017534 2.0807731 2.0807731 2.1777806 2.1777806 2.2546321 2.2546321 2.3241316 2.3241316 2.3696313 2.3696313 2.4626596 2.4626596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 656 allocate HS 6.6 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 656 128 allocate hpanel 1.3 MB dimensions 656 128 allocate spanelus 1.3 MB dimensions 656 128 allocate slen 0.6 MB dimensions 656 128 allocate x2 0.6 MB dimensions 656 128 allocate legendre 8.3 MB dimensions 656 13 128 allocate al,bl (row) 0.2 MB dimensions 656 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 656 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 656 4 allocate phsc 0.0 MB dimensions 656 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6273.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3764.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 2091.114 Mflops Seclr4(Backtransform (CPU)) : 0.040 882.189 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.25000 0.08333 20 MATRIX SIZE 656 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4631891 -4.4609573 -4.4598802 -4.4595296 -2.2783042 -2.2767374 -2.2725794 -2.2660136 -2.2651434 -2.2636982 -2.2582019 -2.2508916 -2.2496641 -2.2484773 -2.2474327 -2.2462100 -0.0011190 0.1886616 0.2652662 0.3146686 0.4108400 0.4893564 0.5001509 0.5174086 0.5401850 0.5657753 0.5913907 0.6013694 0.6054051 0.6184267 0.6248092 0.6379793 0.6761069 0.7131238 0.7329067 0.7794554 0.8060818 0.8326951 0.8525637 0.8775449 0.9096019 0.9386646 1.0132542 1.0805469 1.1026874 1.1333069 1.1576454 1.2050861 1.2320827 1.2701394 1.2903681 1.3228309 1.3378024 1.3602486 1.4369861 1.4706542 1.5026077 1.5336784 1.5941906 1.6178906 1.6513080 1.7288508 1.7566926 1.8050046 1.8955299 1.9036334 1.9567310 1.9751512 2.0478498 2.0955974 2.0996783 2.1353253 2.1823383 2.1951114 2.2327668 2.2886777 2.3346307 2.3463727 2.3611675 2.3869952 2.4619760 2.4877693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 660 allocate HS 6.6 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 660 128 allocate hpanel 1.3 MB dimensions 660 128 allocate spanelus 1.3 MB dimensions 660 128 allocate slen 0.6 MB dimensions 660 128 allocate x2 0.6 MB dimensions 660 128 allocate legendre 8.4 MB dimensions 660 13 128 allocate al,bl (row) 0.2 MB dimensions 660 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 660 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 660 4 allocate phsc 0.0 MB dimensions 660 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5476.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3709.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 2072.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 1190.640 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.25000 0.16667 21 MATRIX SIZE 660 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4630686 -4.4610250 -4.4599452 -4.4595178 -2.2783991 -2.2763713 -2.2725365 -2.2663354 -2.2654343 -2.2636799 -2.2583591 -2.2505906 -2.2498700 -2.2487001 -2.2474063 -2.2457350 0.0093097 0.1907556 0.2508051 0.3173996 0.4131135 0.4722427 0.4899553 0.5109485 0.5513048 0.5791462 0.5855236 0.6068991 0.6097364 0.6179529 0.6282343 0.6505282 0.6695777 0.7103906 0.7423642 0.7782331 0.7999591 0.8190838 0.8461735 0.8740947 0.9024914 0.9422461 1.0105450 1.0799290 1.1035878 1.1405107 1.1607734 1.1935882 1.2209796 1.2566375 1.2811974 1.3052096 1.3505406 1.3741595 1.4859671 1.4957214 1.5300623 1.5521801 1.6021632 1.6053537 1.6614992 1.7280170 1.7481209 1.7884678 1.8793273 1.9144094 1.9667029 1.9800422 2.0138414 2.0688087 2.0770191 2.1290016 2.1789450 2.2111578 2.2294746 2.2935630 2.3001530 2.3441405 2.3716188 2.3991882 2.4426413 2.4958531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 657 allocate HS 6.6 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 657 128 allocate hpanel 1.3 MB dimensions 657 128 allocate spanelus 1.3 MB dimensions 657 128 allocate slen 0.6 MB dimensions 657 128 allocate x2 0.6 MB dimensions 657 128 allocate legendre 8.3 MB dimensions 657 13 128 allocate al,bl (row) 0.2 MB dimensions 657 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 657 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 657 4 allocate phsc 0.0 MB dimensions 657 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4726.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 3911.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 2043.916 Mflops Seclr4(Backtransform (CPU)) : 0.030 1179.841 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.25000 0.25000 22 MATRIX SIZE 657 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4628757 -4.4611693 -4.4599752 -4.4595348 -2.2783510 -2.2761684 -2.2722429 -2.2665166 -2.2661253 -2.2638743 -2.2581743 -2.2513053 -2.2497589 -2.2480471 -2.2474676 -2.2454070 0.0262831 0.1876773 0.2379134 0.3136934 0.4169248 0.4595996 0.4831622 0.5090768 0.5582536 0.5746650 0.5878317 0.6076472 0.6155054 0.6212627 0.6347586 0.6635291 0.6737174 0.7056666 0.7468962 0.7770471 0.7834671 0.8049465 0.8398058 0.8688801 0.8965610 0.9406834 1.0152938 1.0778631 1.1161764 1.1371613 1.1474565 1.1979485 1.2168026 1.2277839 1.2778702 1.3016875 1.3734614 1.3991614 1.5030983 1.5242254 1.5475703 1.5772366 1.6177808 1.6264572 1.6646619 1.7088540 1.7411388 1.7716770 1.8878102 1.9142125 1.9572409 1.9827139 2.0034197 2.0525969 2.0645854 2.1075106 2.1492108 2.2023064 2.2459360 2.2728242 2.2922861 2.3651251 2.3816257 2.4047126 2.4393485 2.4780296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 666 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 666 128 allocate hpanel 1.3 MB dimensions 666 128 allocate spanelus 1.3 MB dimensions 666 128 allocate slen 0.7 MB dimensions 666 128 allocate x2 0.7 MB dimensions 666 128 allocate legendre 8.5 MB dimensions 666 13 128 allocate al,bl (row) 0.2 MB dimensions 666 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 666 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 666 4 allocate phsc 0.0 MB dimensions 666 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5626.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3811.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 2129.069 Mflops Seclr4(Backtransform (CPU)) : 0.040 909.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.25000 0.33333 23 MATRIX SIZE 666 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4626233 -4.4613975 -4.4599468 -4.4595892 -2.2781329 -2.2763121 -2.2715871 -2.2671084 -2.2664740 -2.2643927 -2.2575212 -2.2525978 -2.2492469 -2.2476493 -2.2472038 -2.2453132 0.0491462 0.1693758 0.2384717 0.3016990 0.4232831 0.4505475 0.4821573 0.5162096 0.5582761 0.5628599 0.5905490 0.6036688 0.6151296 0.6313919 0.6441368 0.6684803 0.6907052 0.7024484 0.7395590 0.7616280 0.7771566 0.7945324 0.8365566 0.8607454 0.8982609 0.9369883 1.0176156 1.0751407 1.1124685 1.1426232 1.1502445 1.1883446 1.2086640 1.2228348 1.2586716 1.3394208 1.3921970 1.4294177 1.4834060 1.5452913 1.5518403 1.5863786 1.6144655 1.6477118 1.6782357 1.7108262 1.7417969 1.7871725 1.8748087 1.9351759 1.9406151 1.9715326 2.0088531 2.0269246 2.0491763 2.1053640 2.1378294 2.1809618 2.2489584 2.2752911 2.2915721 2.3630955 2.3679360 2.3940835 2.4609899 2.4732428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 671 allocate HS 6.9 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 671 128 allocate hpanel 1.3 MB dimensions 671 128 allocate spanelus 1.3 MB dimensions 671 128 allocate slen 0.7 MB dimensions 671 128 allocate x2 0.7 MB dimensions 671 128 allocate legendre 8.5 MB dimensions 671 13 128 allocate al,bl (row) 0.2 MB dimensions 671 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 671 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) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 671 4 allocate phsc 0.0 MB dimensions 671 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) : 0.3 Wall Time for VxV (hns) : 0.0 81 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5035.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3776.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 2148.350 Mflops Seclr4(Backtransform (CPU)) : 0.040 911.738 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.25000 0.41667 24 MATRIX SIZE 671 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4623267 -4.4616876 -4.4598705 -4.4596723 -2.2777468 -2.2767301 -2.2706046 -2.2682522 -2.2661932 -2.2650593 -2.2564989 -2.2539552 -2.2487308 -2.2479036 -2.2464562 -2.2454657 0.0768921 0.1401772 0.2500425 0.2846336 0.4302048 0.4434015 0.4896779 0.5229445 0.5463779 0.5648187 0.5863627 0.5947337 0.6214089 0.6348730 0.6583408 0.6769047 0.6874829 0.7077292 0.7292990 0.7448513 0.7777604 0.7869250 0.8380186 0.8515186 0.9075907 0.9305742 1.0226973 1.0581135 1.1135236 1.1407975 1.1646898 1.1768249 1.2002809 1.2123803 1.2819742 1.3772864 1.3964837 1.4439346 1.4819550 1.5248123 1.5536551 1.5662623 1.6079828 1.6333266 1.7084884 1.7483058 1.7808065 1.8041248 1.8529987 1.9139214 1.9453610 1.9641929 2.0052969 2.0132616 2.0324269 2.1087350 2.1542735 2.1862935 2.2269071 2.2753167 2.3106469 2.3233208 2.3431276 2.3844231 2.4700089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 666 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 666 128 allocate hpanel 1.3 MB dimensions 666 128 allocate spanelus 1.3 MB dimensions 666 128 allocate slen 0.7 MB dimensions 666 128 allocate x2 0.7 MB dimensions 666 128 allocate legendre 8.5 MB dimensions 666 13 128 allocate al,bl (row) 0.2 MB dimensions 666 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 666 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) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 666 4 allocate phsc 0.0 MB dimensions 666 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4923.472 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3938.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 2219.029 Mflops Seclr4(Backtransform (CPU)) : 0.040 909.290 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.25000 0.50000 25 MATRIX SIZE 666 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4620063 -4.4620063 -4.4597714 -4.4597714 -2.2772479 -2.2772479 -2.2694491 -2.2694491 -2.2656969 -2.2656969 -2.2552721 -2.2552721 -2.2482652 -2.2482652 -2.2458522 -2.2458522 0.1080086 0.1080086 0.2664534 0.2664534 0.4366577 0.4366577 0.5065786 0.5065786 0.5580170 0.5580170 0.5860043 0.5860043 0.6300821 0.6300821 0.6737139 0.6737139 0.6937078 0.6937078 0.7347364 0.7347364 0.7810732 0.7810732 0.8434949 0.8434949 0.9199153 0.9199153 1.0368103 1.0368103 1.1281458 1.1281458 1.1704515 1.1704515 1.2011270 1.2011270 1.3349953 1.3349953 1.4327145 1.4327145 1.5096593 1.5096593 1.5360137 1.5360137 1.6260711 1.6260711 1.7337872 1.7337872 1.8262502 1.8262502 1.8591277 1.8591277 1.9468890 1.9468890 2.0074527 2.0074527 2.0699596 2.0699596 2.1893122 2.1893122 2.2406575 2.2406575 2.3001006 2.3001006 2.3661319 2.3661319 2.4955541 2.4955541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 653 allocate HS 6.5 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 653 128 allocate hpanel 1.3 MB dimensions 653 128 allocate spanelus 1.3 MB dimensions 653 128 allocate slen 0.6 MB dimensions 653 128 allocate x2 0.6 MB dimensions 653 128 allocate legendre 8.3 MB dimensions 653 13 128 allocate al,bl (row) 0.2 MB dimensions 653 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 653 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 653 4 allocate phsc 0.0 MB dimensions 653 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5303.716 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 3840.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 2651.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 1165.518 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.33333 0.08333 26 MATRIX SIZE 653 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4628968 -4.4613437 -4.4597947 -4.4595195 -2.2784104 -2.2771802 -2.2712703 -2.2664254 -2.2660481 -2.2643859 -2.2565745 -2.2511923 -2.2491115 -2.2486541 -2.2477471 -2.2463830 0.0228247 0.1558767 0.2717762 0.3130217 0.4079930 0.4710461 0.5130649 0.5183041 0.5475712 0.5604771 0.5897972 0.6058364 0.6097622 0.6215350 0.6377801 0.6515564 0.6830546 0.7056066 0.7275114 0.7551306 0.8020781 0.8227863 0.8544910 0.8738714 0.9028693 0.9251427 1.0247314 1.0741203 1.0954114 1.1253022 1.1703646 1.2146641 1.2258263 1.2754491 1.2789859 1.3282446 1.3417134 1.3671139 1.4254050 1.4888945 1.5221121 1.5386524 1.5892408 1.6451399 1.6858318 1.7430618 1.7769503 1.8212003 1.8539157 1.9196320 1.9344661 1.9757034 2.0354113 2.0638865 2.1208960 2.1306910 2.1482048 2.1670660 2.2510360 2.2703186 2.3284609 2.3370398 2.3707525 2.3859842 2.4716979 2.4904883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 660 allocate HS 6.6 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 660 128 allocate hpanel 1.3 MB dimensions 660 128 allocate spanelus 1.3 MB dimensions 660 128 allocate slen 0.6 MB dimensions 660 128 allocate x2 0.6 MB dimensions 660 128 allocate legendre 8.4 MB dimensions 660 13 128 allocate al,bl (row) 0.2 MB dimensions 660 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 660 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 660 4 allocate phsc 0.0 MB dimensions 660 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4791.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3833.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 2323.200 Mflops Seclr4(Backtransform (CPU)) : 0.040 892.980 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.33333 0.16667 27 MATRIX SIZE 660 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4627911 -4.4613541 -4.4598720 -4.4595386 -2.2783478 -2.2767619 -2.2714380 -2.2666681 -2.2662301 -2.2643758 -2.2570990 -2.2515712 -2.2494668 -2.2481303 -2.2475699 -2.2457995 0.0328494 0.1616573 0.2577692 0.3106826 0.4141368 0.4589176 0.5019521 0.5076903 0.5554440 0.5630652 0.5902048 0.6081721 0.6158476 0.6326484 0.6350088 0.6578694 0.6837750 0.7042923 0.7322941 0.7561768 0.7970155 0.8085746 0.8457879 0.8705570 0.8973413 0.9300487 1.0202809 1.0724988 1.1039714 1.1388524 1.1662772 1.2024107 1.2105993 1.2407727 1.2754500 1.3248054 1.3592965 1.3910620 1.4796074 1.5089698 1.5408206 1.5620688 1.5940952 1.6475686 1.6987289 1.7161204 1.7396376 1.8055472 1.8667978 1.9081987 1.9610380 1.9865210 2.0114201 2.0485539 2.0906066 2.1257020 2.1504810 2.1629238 2.2458299 2.2800051 2.2985246 2.3427244 2.3605738 2.4052258 2.4648430 2.4789101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 666 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 666 128 allocate hpanel 1.3 MB dimensions 666 128 allocate spanelus 1.3 MB dimensions 666 128 allocate slen 0.7 MB dimensions 666 128 allocate x2 0.7 MB dimensions 666 128 allocate legendre 8.5 MB dimensions 666 13 128 allocate al,bl (row) 0.2 MB dimensions 666 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 666 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 666 4 allocate phsc 0.0 MB dimensions 666 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4923.472 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3938.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 2158.234 Mflops Seclr4(Backtransform (CPU)) : 0.040 909.290 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.33333 0.25000 28 MATRIX SIZE 666 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4626233 -4.4613975 -4.4599465 -4.4595890 -2.2781314 -2.2763105 -2.2715873 -2.2671215 -2.2664601 -2.2643897 -2.2575209 -2.2525989 -2.2492432 -2.2476469 -2.2472037 -2.2453185 0.0491346 0.1692276 0.2387608 0.3018233 0.4242472 0.4501929 0.4882021 0.5034522 0.5580584 0.5622687 0.5892369 0.6069922 0.6209334 0.6353313 0.6452698 0.6687780 0.6870783 0.7064714 0.7321541 0.7572229 0.7836824 0.7937924 0.8361563 0.8603220 0.8980634 0.9352694 1.0170361 1.0702114 1.1201364 1.1427873 1.1517374 1.1875401 1.2115844 1.2234149 1.2748518 1.3125036 1.3837143 1.4231048 1.5128299 1.5316621 1.5570931 1.6045604 1.6179250 1.6561226 1.6724526 1.6952247 1.7244303 1.7773377 1.8819955 1.9100357 1.9552334 1.9864013 2.0246728 2.0507675 2.0544415 2.1022700 2.1239470 2.1622072 2.2513932 2.2631672 2.2964768 2.3416306 2.3635855 2.4260743 2.4441724 2.4728262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 7.0 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 677 128 allocate hpanel 1.3 MB dimensions 677 128 allocate spanelus 1.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3878.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 2177.465 Mflops Seclr4(Backtransform (CPU)) : 0.040 939.574 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.33333 0.33333 29 MATRIX SIZE 677 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4624074 -4.4615031 -4.4599782 -4.4596699 -2.2777527 -2.2760833 -2.2714963 -2.2679960 -2.2663600 -2.2645951 -2.2575519 -2.2538629 -2.2488073 -2.2476107 -2.2464744 -2.2450586 0.0709885 0.1709087 0.2240101 0.2858169 0.4350385 0.4496358 0.4757235 0.5091442 0.5509234 0.5614885 0.5821268 0.5999630 0.6245997 0.6427721 0.6581272 0.6798776 0.6912334 0.7115109 0.7283868 0.7544145 0.7656540 0.7835842 0.8290997 0.8469127 0.9072957 0.9406424 1.0098338 1.0615604 1.1239704 1.1438229 1.1579012 1.1733145 1.1978203 1.2348122 1.2803180 1.3145529 1.4059057 1.4517577 1.5031289 1.5506166 1.5908908 1.5931787 1.6269410 1.6561702 1.6906530 1.7007764 1.7287839 1.7668756 1.8673455 1.9265202 1.9474183 1.9807521 2.0212530 2.0268366 2.0562169 2.0784004 2.1224681 2.1555802 2.2450221 2.2529699 2.3080664 2.3189274 2.3663654 2.4158491 2.4628231 2.4729712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 670 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 670 128 allocate hpanel 1.3 MB dimensions 670 128 allocate spanelus 1.3 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3880.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 2083.207 Mflops Seclr4(Backtransform (CPU)) : 0.040 920.245 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.33333 0.41667 30 MATRIX SIZE 670 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4621600 -4.4616786 -4.4599483 -4.4597691 -2.2772366 -2.2762250 -2.2709761 -2.2690439 -2.2660204 -2.2650152 -2.2570861 -2.2550990 -2.2483546 -2.2477262 -2.2457956 -2.2450522 0.0972998 0.1539763 0.2281031 0.2656032 0.4400265 0.4521126 0.4778570 0.5172012 0.5377665 0.5615112 0.5730445 0.5871029 0.6346192 0.6483557 0.6723810 0.6863999 0.6971315 0.7045995 0.7290053 0.7394741 0.7639244 0.7761191 0.8265175 0.8358661 0.9207381 0.9419788 1.0077267 1.0409849 1.1224513 1.1449828 1.1577675 1.1713413 1.2022589 1.2404817 1.2793561 1.3549181 1.4054158 1.4547325 1.5038629 1.5474789 1.5627688 1.6126221 1.6248452 1.6398943 1.7068198 1.7299889 1.7685273 1.7976421 1.8377509 1.9251748 1.9333882 1.9656818 2.0017443 2.0136258 2.0477963 2.0803666 2.1450022 2.1658583 2.2283299 2.2544544 2.2748976 2.3346874 2.3541040 2.3960341 2.4813384 2.4909364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5677.669 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3846.163 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 2239.081 Mflops Seclr4(Backtransform (CPU)) : 0.030 1219.679 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.33333 0.50000 31 MATRIX SIZE 668 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4619078 -4.4619078 -4.4598701 -4.4598701 -2.2766776 -2.2766776 -2.2700937 -2.2700937 -2.2655391 -2.2655391 -2.2562171 -2.2562171 -2.2479828 -2.2479828 -2.2453054 -2.2453054 0.1262098 0.1262098 0.2449315 0.2449315 0.4454633 0.4454633 0.4992736 0.4992736 0.5493511 0.5493511 0.5756974 0.5756974 0.6448075 0.6448075 0.6885927 0.6885927 0.6949252 0.6949252 0.7305528 0.7305528 0.7697345 0.7697345 0.8288587 0.8288587 0.9341370 0.9341370 1.0193148 1.0193148 1.1317411 1.1317411 1.1652447 1.1652447 1.2182430 1.2182430 1.3297859 1.3297859 1.4305784 1.4305784 1.5174820 1.5174820 1.5857566 1.5857566 1.6365280 1.6365280 1.7249222 1.7249222 1.7987561 1.7987561 1.8810133 1.8810133 1.9291022 1.9291022 2.0092184 2.0092184 2.0637013 2.0637013 2.1742215 2.1742215 2.2257625 2.2257625 2.2920807 2.2920807 2.3830570 2.3830570 2.4996085 2.4996085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 664 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 664 128 allocate hpanel 1.3 MB dimensions 664 128 allocate spanelus 1.3 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3903.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 2081.813 Mflops Seclr4(Backtransform (CPU)) : 0.030 1205.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.41667 0.08333 32 MATRIX SIZE 664 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4625483 -4.4617517 -4.4597029 -4.4595529 -2.2783126 -2.2776417 -2.2699561 -2.2674633 -2.2660921 -2.2651052 -2.2549590 -2.2521247 -2.2489616 -2.2483421 -2.2477808 -2.2467284 0.0520512 0.1205843 0.2806671 0.3034924 0.4173423 0.4517716 0.5177796 0.5297740 0.5488149 0.5552026 0.5940458 0.6076589 0.6159363 0.6217820 0.6511639 0.6571939 0.6845193 0.6983503 0.7160170 0.7402568 0.8036621 0.8147615 0.8592629 0.8700314 0.8993907 0.9118844 1.0341717 1.0658851 1.0855816 1.1053824 1.2021946 1.2221652 1.2415140 1.2688290 1.2778137 1.3172366 1.3580296 1.3816942 1.4097754 1.4927102 1.5050773 1.5313337 1.6053962 1.6712888 1.7197677 1.7530976 1.7732984 1.7925604 1.8940657 1.9226305 1.9446437 1.9881525 2.0116628 2.0371765 2.0950209 2.1348284 2.1398132 2.1685425 2.2418072 2.2756191 2.3054000 2.3266660 2.3753937 2.3845406 2.4561618 2.4882735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 664 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 664 128 allocate hpanel 1.3 MB dimensions 664 128 allocate spanelus 1.3 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3903.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 2081.813 Mflops Seclr4(Backtransform (CPU)) : 0.040 903.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.41667 0.16667 33 MATRIX SIZE 664 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4624613 -4.4617203 -4.4597777 -4.4595964 -2.2781115 -2.2772505 -2.2702163 -2.2677211 -2.2661747 -2.2651104 -2.2556997 -2.2528722 -2.2489813 -2.2481257 -2.2471628 -2.2460765 0.0615216 0.1281883 0.2689739 0.2975680 0.4225338 0.4464708 0.5065719 0.5176544 0.5465664 0.5545978 0.5969474 0.6075406 0.6254460 0.6350977 0.6526717 0.6621236 0.6819467 0.7030827 0.7173668 0.7406507 0.7973523 0.8026414 0.8489110 0.8639056 0.8985435 0.9177678 1.0304488 1.0613323 1.1005622 1.1244448 1.1791508 1.1964388 1.2321384 1.2425605 1.2669435 1.3451981 1.3617797 1.4161068 1.4530746 1.5182339 1.5241562 1.5543786 1.6132602 1.6573771 1.7209591 1.7284195 1.7522061 1.7849060 1.9053764 1.9142094 1.9546900 1.9840477 1.9887610 2.0435637 2.0805582 2.1307490 2.1439023 2.1500856 2.2431231 2.2781869 2.2940034 2.3215999 2.3625198 2.4040773 2.4569156 2.4689639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 671 allocate HS 6.9 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 671 128 allocate hpanel 1.3 MB dimensions 671 128 allocate spanelus 1.3 MB dimensions 671 128 allocate slen 0.7 MB dimensions 671 128 allocate x2 0.7 MB dimensions 671 128 allocate legendre 8.5 MB dimensions 671 13 128 allocate al,bl (row) 0.2 MB dimensions 671 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 671 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) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 671 4 allocate phsc 0.0 MB dimensions 671 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5035.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3776.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 2092.549 Mflops Seclr4(Backtransform (CPU)) : 0.040 922.994 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.41667 0.25000 34 MATRIX SIZE 671 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4623271 -4.4616877 -4.4598702 -4.4596721 -2.2777463 -2.2767312 -2.2706066 -2.2682581 -2.2661832 -2.2650520 -2.2565023 -2.2539622 -2.2487212 -2.2478952 -2.2464636 -2.2454739 0.0768498 0.1400306 0.2504540 0.2849205 0.4326772 0.4441131 0.4941866 0.5065291 0.5442825 0.5517181 0.5954568 0.6046659 0.6328977 0.6485892 0.6549950 0.6763930 0.6796771 0.7067328 0.7214707 0.7405525 0.7841036 0.7882665 0.8361615 0.8498593 0.9060459 0.9273897 1.0223094 1.0532581 1.1245012 1.1482698 1.1537009 1.1739148 1.2088948 1.2444005 1.2624456 1.3355554 1.3928634 1.4523227 1.4866483 1.5374523 1.5630704 1.5804269 1.6274786 1.6420518 1.6910781 1.7232590 1.7359260 1.7875539 1.8877618 1.9271933 1.9463397 1.9729050 2.0018944 2.0285115 2.0739772 2.1015575 2.1357638 2.1508443 2.2437131 2.2646451 2.2871007 2.3246598 2.3546974 2.4292581 2.4377792 2.4525120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 670 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 670 128 allocate hpanel 1.3 MB dimensions 670 128 allocate spanelus 1.3 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5728.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3880.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 2110.618 Mflops Seclr4(Backtransform (CPU)) : 0.040 920.245 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.41667 0.33333 35 MATRIX SIZE 670 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4621606 -4.4616789 -4.4599480 -4.4597690 -2.2772363 -2.2762271 -2.2709774 -2.2690459 -2.2660148 -2.2650117 -2.2570856 -2.2551019 -2.2483503 -2.2477240 -2.2458007 -2.2450594 0.0972603 0.1538225 0.2284123 0.2657889 0.4442255 0.4502729 0.4801654 0.5047205 0.5395904 0.5501009 0.5829669 0.5941671 0.6406207 0.6574172 0.6676085 0.6803683 0.6932913 0.7071130 0.7269826 0.7384897 0.7660473 0.7758819 0.8256060 0.8349675 0.9194330 0.9395764 1.0087152 1.0396634 1.1316538 1.1489652 1.1524573 1.1662289 1.2088596 1.2501283 1.2845136 1.3125867 1.4186449 1.4690407 1.5022722 1.5441824 1.5682300 1.6075434 1.6295185 1.6532693 1.6998247 1.7227308 1.7520556 1.7759530 1.8750365 1.9124922 1.9413860 1.9599794 2.0153162 2.0215421 2.0622952 2.0733755 2.1360805 2.1495052 2.2274498 2.2457026 2.2850534 2.3373709 2.3495338 2.4155553 2.4680664 2.4745180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 7.0 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 677 128 allocate hpanel 1.3 MB dimensions 677 128 allocate spanelus 1.3 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) : 0.2 number of local orbitals, nlo (hamilt) 124 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) : 0.2 Wall Time for VxV (hns) : 0.0 81 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3878.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 2177.465 Mflops Seclr4(Backtransform (CPU)) : 0.040 928.116 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.41667 0.41667 36 MATRIX SIZE 677 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4619859 -4.4617230 -4.4599792 -4.4598703 -2.2766653 -2.2759915 -2.2710739 -2.2699261 -2.2657148 -2.2651114 -2.2572378 -2.2561410 -2.2480095 -2.2476789 -2.2452846 -2.2448896 0.1213351 0.1605633 0.2136651 0.2432439 0.4493894 0.4663626 0.4711699 0.5065273 0.5345519 0.5533226 0.5640714 0.5772657 0.6519794 0.6643479 0.6802397 0.6858014 0.7035389 0.7081486 0.7224477 0.7327684 0.7571421 0.7668034 0.8196613 0.8241977 0.9349214 0.9504838 0.9967447 1.0196621 1.1234302 1.1358187 1.1586447 1.1674973 1.2343106 1.2618214 1.2949828 1.3274294 1.4129487 1.4531719 1.4967156 1.5228889 1.5939913 1.6249937 1.6393590 1.6718826 1.7007461 1.7393378 1.7698516 1.8061215 1.8448585 1.9011138 1.9193624 1.9686554 1.9976390 2.0071801 2.0563392 2.0675501 2.1290718 2.1520010 2.2206347 2.2404673 2.2851420 2.3323025 2.3714221 2.4052560 2.4674581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 672 allocate HS 6.9 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 672 128 allocate hpanel 1.3 MB dimensions 672 128 allocate spanelus 1.3 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3793.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 2279.545 Mflops Seclr4(Backtransform (CPU)) : 0.040 925.747 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.41667 0.50000 37 MATRIX SIZE 672 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4618300 -4.4618300 -4.4599487 -4.4599487 -2.2761760 -2.2761760 -2.2706782 -2.2706782 -2.2653713 -2.2653713 -2.2568954 -2.2568954 -2.2477699 -2.2477699 -2.2449642 -2.2449642 0.1458746 0.1458746 0.2222384 0.2222384 0.4565988 0.4565988 0.4927501 0.4927501 0.5453056 0.5453056 0.5621349 0.5621349 0.6622972 0.6622972 0.6885437 0.6885437 0.7073280 0.7073280 0.7216102 0.7216102 0.7609334 0.7609334 0.8191006 0.8191006 0.9485853 0.9485853 1.0007956 1.0007956 1.1257551 1.1257551 1.1636375 1.1636375 1.2526323 1.2526323 1.3282119 1.3282119 1.4149366 1.4149366 1.5055504 1.5055504 1.6294392 1.6294392 1.6442047 1.6442047 1.7338431 1.7338431 1.7899313 1.7899313 1.8765513 1.8765513 1.9344344 1.9344344 1.9929803 1.9929803 2.0644625 2.0644625 2.1349229 2.1349229 2.2428758 2.2428758 2.2950045 2.2950045 2.3981853 2.3981853 2.4769360 2.4769360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 672 allocate HS 6.9 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 672 128 allocate hpanel 1.3 MB dimensions 672 128 allocate spanelus 1.3 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5780.275 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3793.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2380.113 Mflops Seclr4(Backtransform (CPU)) : 0.030 1234.330 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.50000 0.08333 38 MATRIX SIZE 672 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4621605 -4.4621605 -4.4596184 -4.4596184 -2.2780440 -2.2780440 -2.2686817 -2.2686817 -2.2657160 -2.2657160 -2.2534535 -2.2534535 -2.2486472 -2.2486472 -2.2472279 -2.2472279 0.0852332 0.0852332 0.2916189 0.2916189 0.4332106 0.4332106 0.5259103 0.5259103 0.5522286 0.5522286 0.6022975 0.6022975 0.6207744 0.6207744 0.6582614 0.6582614 0.6848739 0.6848739 0.7263746 0.7263746 0.8083989 0.8083989 0.8653761 0.8653761 0.9021112 0.9021112 1.0490210 1.0490210 1.0904776 1.0904776 1.2165139 1.2165139 1.2661975 1.2661975 1.2896155 1.2896155 1.3781419 1.3781419 1.4341037 1.4341037 1.5210472 1.5210472 1.6489436 1.6489436 1.7450966 1.7450966 1.7768549 1.7768549 1.9198088 1.9198088 1.9699941 1.9699941 2.0176079 2.0176079 2.0958766 2.0958766 2.1712455 2.1712455 2.2463376 2.2463376 2.3162755 2.3162755 2.3747379 2.3747379 2.4711668 2.4711668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 660 allocate HS 6.6 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 660 128 allocate hpanel 1.3 MB dimensions 660 128 allocate spanelus 1.3 MB dimensions 660 128 allocate slen 0.6 MB dimensions 660 128 allocate x2 0.6 MB dimensions 660 128 allocate legendre 8.4 MB dimensions 660 13 128 allocate al,bl (row) 0.2 MB dimensions 660 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 660 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 660 4 allocate phsc 0.0 MB dimensions 660 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5476.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3709.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 2323.200 Mflops Seclr4(Backtransform (CPU)) : 0.030 1190.640 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.50000 0.16667 39 MATRIX SIZE 660 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4620970 -4.4620970 -4.4596800 -4.4596800 -2.2777237 -2.2777237 -2.2689511 -2.2689511 -2.2657433 -2.2657433 -2.2542604 -2.2542604 -2.2485135 -2.2485135 -2.2465457 -2.2465457 0.0939417 0.0939417 0.2827469 0.2827469 0.4341390 0.4341390 0.5149480 0.5149480 0.5473899 0.5473899 0.6033356 0.6033356 0.6343486 0.6343486 0.6619808 0.6619808 0.6846745 0.6846745 0.7277128 0.7277128 0.7993418 0.7993418 0.8556374 0.8556374 0.9064696 0.9064696 1.0451474 1.0451474 1.1084858 1.1084858 1.1891554 1.1891554 1.2369376 1.2369376 1.3079108 1.3079108 1.4010713 1.4010713 1.4709398 1.4709398 1.5410573 1.5410573 1.6420761 1.6420761 1.7353574 1.7353574 1.7647983 1.7647983 1.9306166 1.9306166 1.9558375 1.9558375 2.0035141 2.0035141 2.1053645 2.1053645 2.1572578 2.1572578 2.2509612 2.2509612 2.3046992 2.3046992 2.3841384 2.3841384 2.4567447 2.4567447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 666 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 666 128 allocate hpanel 1.3 MB dimensions 666 128 allocate spanelus 1.3 MB dimensions 666 128 allocate slen 0.7 MB dimensions 666 128 allocate x2 0.7 MB dimensions 666 128 allocate legendre 8.5 MB dimensions 666 13 128 allocate al,bl (row) 0.2 MB dimensions 666 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 666 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 666 4 allocate phsc 0.0 MB dimensions 666 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5626.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3811.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2316.928 Mflops Seclr4(Backtransform (CPU)) : 0.030 1212.386 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.50000 0.25000 40 MATRIX SIZE 666 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4620066 -4.4620066 -4.4597712 -4.4597712 -2.2772468 -2.2772468 -2.2694542 -2.2694542 -2.2656882 -2.2656882 -2.2552786 -2.2552786 -2.2482558 -2.2482558 -2.2458612 -2.2458612 0.1079167 0.1079167 0.2668512 0.2668512 0.4391130 0.4391130 0.5031162 0.5031162 0.5424414 0.5424414 0.6004804 0.6004804 0.6475075 0.6475075 0.6660492 0.6660492 0.6887020 0.6887020 0.7299735 0.7299735 0.7855230 0.7855230 0.8409521 0.8409521 0.9169450 0.9169450 1.0351420 1.0351420 1.1352711 1.1352711 1.1643176 1.1643176 1.2204906 1.2204906 1.3097162 1.3097162 1.4282543 1.4282543 1.5110738 1.5110738 1.5628672 1.5628672 1.6347137 1.6347137 1.7138845 1.7138845 1.7728968 1.7728968 1.9138675 1.9138675 1.9603637 1.9603637 1.9939162 1.9939162 2.0940504 2.0940504 2.1513321 2.1513321 2.2515070 2.2515070 2.2921872 2.2921872 2.3967749 2.3967749 2.4346740 2.4346740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3846.163 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2337.864 Mflops Seclr4(Backtransform (CPU)) : 0.040 914.759 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.50000 0.33333 41 MATRIX SIZE 668 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4619082 -4.4619082 -4.4598698 -4.4598698 -2.2766791 -2.2766791 -2.2700951 -2.2700951 -2.2655332 -2.2655332 -2.2562187 -2.2562187 -2.2479767 -2.2479767 -2.2453129 -2.2453129 0.1261029 0.1261029 0.2452547 0.2452547 0.4486249 0.4486249 0.4939861 0.4939861 0.5393582 0.5393582 0.5878084 0.5878084 0.6589678 0.6589678 0.6713326 0.6713326 0.6989533 0.6989533 0.7303846 0.7303846 0.7700727 0.7700727 0.8274451 0.8274451 0.9314134 0.9314134 1.0197678 1.0197678 1.1405336 1.1405336 1.1576509 1.1576509 1.2321707 1.2321707 1.3052571 1.3052571 1.4461558 1.4461558 1.5137127 1.5137127 1.5971500 1.5971500 1.6287893 1.6287893 1.7236898 1.7236898 1.7785511 1.7785511 1.9044645 1.9044645 1.9267960 1.9267960 2.0113344 2.0113344 2.0747541 2.0747541 2.1489849 2.1489849 2.2262713 2.2262713 2.3048845 2.3048845 2.3849885 2.3849885 2.4715046 2.4715046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 672 allocate HS 6.9 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 672 128 allocate hpanel 1.3 MB dimensions 672 128 allocate spanelus 1.3 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 4046.193 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 2345.619 Mflops Seclr4(Backtransform (CPU)) : 0.040 925.747 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.50000 0.41667 42 MATRIX SIZE 672 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4618301 -4.4618301 -4.4599487 -4.4599487 -2.2761760 -2.2761760 -2.2706792 -2.2706792 -2.2653696 -2.2653696 -2.2568968 -2.2568968 -2.2477682 -2.2477682 -2.2449655 -2.2449655 0.1458081 0.1458081 0.2223718 0.2223718 0.4586777 0.4586777 0.4894993 0.4894993 0.5406280 0.5406280 0.5681343 0.5681343 0.6704055 0.6704055 0.6781666 0.6781666 0.7067342 0.7067342 0.7265180 0.7265180 0.7588691 0.7588691 0.8188087 0.8188087 0.9472326 0.9472326 1.0016430 1.0016430 1.1277117 1.1277117 1.1624891 1.1624891 1.2596125 1.2596125 1.3127206 1.3127206 1.4297310 1.4297310 1.4988719 1.4988719 1.6233081 1.6233081 1.6572782 1.6572782 1.7150541 1.7150541 1.8073564 1.8073564 1.8754171 1.8754171 1.9220174 1.9220174 2.0076025 2.0076025 2.0605914 2.0605914 2.1352288 2.1352288 2.2283654 2.2283654 2.3111056 2.3111056 2.3919791 2.3919791 2.4852975 2.4852975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 7.0 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 676 128 allocate hpanel 1.3 MB dimensions 676 128 allocate spanelus 1.3 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) : 0.1 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) : 0.2 number of local orbitals, nlo (hamilt) 124 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3861.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 2353.644 Mflops Seclr4(Backtransform (CPU)) : 0.040 936.801 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.50000 0.50000 43 MATRIX SIZE 676 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -4.4617997 -4.4617997 -4.4599796 -4.4599796 -2.2759597 -2.2759597 -2.2709307 -2.2709307 -2.2652969 -2.2652969 -2.2571460 -2.2571460 -2.2476926 -2.2476926 -2.2448497 -2.2448497 0.1570704 0.1570704 0.2098413 0.2098413 0.4628106 0.4628106 0.4889312 0.4889312 0.5485956 0.5485956 0.5516360 0.5516360 0.6765709 0.6765709 0.6820166 0.6820166 0.7070133 0.7070133 0.7240412 0.7240412 0.7554218 0.7554218 0.8159919 0.8159919 0.9567897 0.9567897 0.9907459 0.9907459 1.1233666 1.1233666 1.1630731 1.1630731 1.2680145 1.2680145 1.3344983 1.3344983 1.4002444 1.4002444 1.4980310 1.4980310 1.6298800 1.6298800 1.6857775 1.6857775 1.7025088 1.7025088 1.8101941 1.8101941 1.8779180 1.8779180 1.9207988 1.9207988 1.9948667 1.9948667 2.0543555 2.0543555 2.1267227 2.1267227 2.2505101 2.2505101 2.2974541 2.2974541 2.4065112 2.4065112 2.4630354 2.4630354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 655 allocate HS 6.5 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 655 128 allocate hpanel 1.3 MB dimensions 655 128 allocate spanelus 1.3 MB dimensions 655 128 allocate slen 0.6 MB dimensions 655 128 allocate x2 0.6 MB dimensions 655 128 allocate legendre 8.3 MB dimensions 655 13 128 allocate al,bl (row) 0.2 MB dimensions 655 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 655 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 655 4 allocate phsc 0.0 MB dimensions 655 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) : 0.3 Wall Time for VxV (hns) : 0.0 84 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5352.598 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3746.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 2053.051 Mflops Seclr4(Backtransform (CPU)) : 0.040 900.952 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.08333 0.08333 44 MATRIX SIZE 655 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4634996 -4.4604285 -4.4599886 -4.4596388 -2.2777281 -2.2761539 -2.2744914 -2.2650820 -2.2637897 -2.2628099 -2.2606646 -2.2509908 -2.2507961 -2.2475869 -2.2469509 -2.2462167 -0.0260618 0.2322219 0.2581754 0.2999787 0.4404124 0.4769630 0.5153196 0.5179313 0.5388736 0.5671242 0.5738655 0.5979651 0.6052518 0.6075284 0.6133976 0.6213999 0.6823382 0.7047572 0.7274552 0.8120738 0.8306505 0.8500590 0.8500999 0.8681623 0.9279002 0.9564461 0.9783595 1.0960062 1.1003443 1.1322720 1.1901691 1.2050815 1.2443081 1.2814333 1.2934520 1.2964002 1.3561578 1.3634864 1.4201896 1.4414606 1.4705164 1.5193045 1.5202943 1.6076698 1.6430727 1.6508102 1.7446587 1.8434291 1.8518427 1.9949493 2.0220878 2.0240081 2.0332424 2.0934294 2.1001409 2.1479982 2.1727559 2.2197887 2.2898452 2.2999831 2.3349192 2.3516415 2.3649308 2.3961634 2.3997566 2.4422044 2.4912327 2.4944198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 661 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 661 128 allocate hpanel 1.3 MB dimensions 661 128 allocate spanelus 1.3 MB dimensions 661 128 allocate slen 0.6 MB dimensions 661 128 allocate x2 0.6 MB dimensions 661 128 allocate legendre 8.4 MB dimensions 661 13 128 allocate al,bl (row) 0.2 MB dimensions 661 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 661 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 661 4 allocate phsc 0.0 MB dimensions 661 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5501.043 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3850.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 2333.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 1194.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08333 0.08333 0.16667 45 MATRIX SIZE 661 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4633653 -4.4606541 -4.4599735 -4.4595638 -2.2781076 -2.2762496 -2.2737085 -2.2657000 -2.2643351 -2.2630707 -2.2597002 -2.2508285 -2.2502466 -2.2482453 -2.2470819 -2.2460604 -0.0152471 0.2158797 0.2567570 0.3098847 0.4248429 0.4788960 0.5027140 0.5217135 0.5376681 0.5695113 0.5898557 0.5973844 0.6059692 0.6124836 0.6165983 0.6284416 0.6755059 0.7079406 0.7349984 0.8019727 0.8161037 0.8409954 0.8485549 0.8741086 0.9177077 0.9520571 0.9920665 1.0883839 1.0969651 1.1364270 1.1762631 1.2010114 1.2397516 1.2633087 1.2866861 1.3113156 1.3498527 1.3754922 1.4262338 1.4456399 1.4988608 1.5467432 1.5643131 1.5924059 1.6384602 1.6806735 1.7648901 1.8294418 1.8612951 1.9533122 1.9827266 2.0042021 2.0297487 2.0644260 2.0982721 2.1611249 2.1926798 2.2276438 2.2466287 2.2989049 2.3204310 2.3499790 2.3627036 2.3961975 2.4218380 2.4693506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 662 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 662 128 allocate hpanel 1.3 MB dimensions 662 128 allocate spanelus 1.3 MB dimensions 662 128 allocate slen 0.6 MB dimensions 662 128 allocate x2 0.6 MB dimensions 662 128 allocate legendre 8.4 MB dimensions 662 13 128 allocate al,bl (row) 0.2 MB dimensions 662 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 662 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 662 4 allocate phsc 0.0 MB dimensions 662 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5526.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3868.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 2149.019 Mflops Seclr4(Backtransform (CPU)) : 0.030 1197.867 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08333 0.08333 0.25000 46 MATRIX SIZE 662 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4631487 -4.4609730 -4.4599130 -4.4595223 -2.2783530 -2.2765826 -2.2725973 -2.2661715 -2.2651906 -2.2636583 -2.2583207 -2.2507745 -2.2495270 -2.2488693 -2.2473240 -2.2460309 0.0023801 0.1897947 0.2605756 0.3156680 0.4108787 0.4788395 0.4965340 0.5261766 0.5353667 0.5698290 0.5955409 0.6009936 0.6067680 0.6190794 0.6227836 0.6442985 0.6725946 0.7092336 0.7390474 0.7809133 0.8034703 0.8296093 0.8475246 0.8761403 0.9075183 0.9411757 1.0104326 1.0809044 1.1015660 1.1350737 1.1613655 1.1973216 1.2306361 1.2599684 1.2818119 1.3204399 1.3584978 1.3734559 1.4359149 1.4637853 1.5220658 1.5481937 1.5926393 1.6165808 1.6555655 1.7237625 1.7511873 1.8285198 1.8691222 1.9218265 1.9498314 1.9733992 2.0311746 2.0559743 2.0904428 2.1576733 2.1859592 2.2136445 2.2354367 2.2752726 2.3233703 2.3483196 2.3610619 2.4038507 2.4519345 2.4893941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 659 allocate HS 6.6 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 659 128 allocate hpanel 1.3 MB dimensions 659 128 allocate spanelus 1.3 MB dimensions 659 128 allocate slen 0.6 MB dimensions 659 128 allocate x2 0.6 MB dimensions 659 128 allocate legendre 8.4 MB dimensions 659 13 128 allocate al,bl (row) 0.2 MB dimensions 659 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 659 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 659 4 allocate phsc 0.0 MB dimensions 659 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6359.804 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3692.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 2062.639 Mflops Seclr4(Backtransform (CPU)) : 0.030 1187.035 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.08333 0.33333 47 MATRIX SIZE 659 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4628610 -4.4613431 -4.4598270 -4.4595245 -2.2783990 -2.2770326 -2.2713435 -2.2665359 -2.2660717 -2.2643746 -2.2567864 -2.2512562 -2.2492787 -2.2485860 -2.2475933 -2.2461643 0.0261925 0.1579454 0.2677085 0.3125322 0.4083496 0.4640105 0.5079969 0.5269383 0.5382465 0.5669768 0.5931594 0.6065647 0.6096976 0.6220060 0.6360951 0.6543646 0.6831041 0.7009443 0.7344402 0.7567223 0.7992560 0.8188651 0.8494184 0.8737700 0.9003565 0.9279086 1.0222975 1.0769457 1.0956844 1.1284803 1.1691110 1.1997321 1.2208326 1.2669304 1.2831680 1.3292707 1.3548166 1.3790710 1.4378612 1.4865509 1.5319271 1.5474238 1.5815258 1.6474172 1.6938880 1.7405610 1.7667173 1.8276249 1.8582816 1.9173618 1.9364368 1.9716488 2.0204022 2.0522256 2.0734905 2.1381631 2.1700174 2.1935281 2.2535259 2.2589994 2.3163748 2.3418933 2.3685939 2.4032432 2.4632966 2.4908349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 667 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 667 128 allocate hpanel 1.3 MB dimensions 667 128 allocate spanelus 1.3 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5652.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3828.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 2110.158 Mflops Seclr4(Backtransform (CPU)) : 0.030 1216.030 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.08333 0.41667 48 MATRIX SIZE 667 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4625183 -4.4617389 -4.4597316 -4.4595676 -2.2782521 -2.2775161 -2.2700513 -2.2675424 -2.2661223 -2.2651087 -2.2552242 -2.2523517 -2.2490206 -2.2483230 -2.2475047 -2.2464783 0.0552403 0.1231874 0.2774462 0.3020127 0.4169946 0.4476008 0.5170632 0.5269440 0.5455905 0.5620568 0.5944094 0.6071438 0.6151810 0.6240460 0.6453594 0.6632459 0.6810335 0.7011093 0.7204233 0.7417811 0.8001192 0.8102906 0.8552996 0.8697045 0.8980689 0.9145127 1.0342904 1.0717899 1.0834371 1.1081915 1.1888050 1.2027859 1.2369144 1.2737842 1.2844597 1.3266006 1.3544388 1.4033776 1.4240501 1.4931506 1.5091388 1.5396485 1.5968567 1.6608503 1.7328788 1.7603247 1.7693501 1.7993082 1.8866228 1.9096980 1.9506409 1.9734748 2.0184005 2.0270798 2.0716112 2.1316381 2.1431990 2.1941375 2.2370890 2.2678072 2.3049751 2.3314407 2.3800362 2.3984036 2.4478884 2.4741761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 670 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 670 128 allocate hpanel 1.3 MB dimensions 670 128 allocate spanelus 1.3 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5728.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3880.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 2324.738 Mflops Seclr4(Backtransform (CPU)) : 0.030 1226.993 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08333 0.08333 0.50000 49 MATRIX SIZE 670 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4621376 -4.4621376 -4.4596406 -4.4596406 -2.2779408 -2.2779408 -2.2687701 -2.2687701 -2.2657300 -2.2657300 -2.2537180 -2.2537180 -2.2486416 -2.2486416 -2.2469600 -2.2469600 0.0881793 0.0881793 0.2892829 0.2892829 0.4313569 0.4313569 0.5229814 0.5229814 0.5552162 0.5552162 0.6008782 0.6008782 0.6214407 0.6214407 0.6565857 0.6565857 0.6880822 0.6880822 0.7284162 0.7284162 0.8040604 0.8040604 0.8631499 0.8631499 0.9033634 0.9033634 1.0520931 1.0520931 1.0910814 1.0910814 1.1967965 1.1967965 1.2679087 1.2679087 1.2972657 1.2972657 1.3899358 1.3899358 1.4430430 1.4430430 1.5252386 1.5252386 1.6367908 1.6367908 1.7572250 1.7572250 1.7824055 1.7824055 1.9016893 1.9016893 1.9673487 1.9673487 2.0152774 2.0152774 2.0949548 2.0949548 2.1712476 2.1712476 2.2458784 2.2458784 2.3169664 2.3169664 2.3897492 2.3897492 2.4527937 2.4527937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 664 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 664 128 allocate hpanel 1.3 MB dimensions 664 128 allocate spanelus 1.3 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5576.285 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 3345.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 1951.700 Mflops Seclr4(Backtransform (CPU)) : 0.040 903.837 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.08333 0.16667 0.16667 50 MATRIX SIZE 664 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4632365 -4.4607919 -4.4600012 -4.4595278 -2.2783084 -2.2761195 -2.2733372 -2.2661191 -2.2647683 -2.2631205 -2.2593584 -2.2505381 -2.2498356 -2.2489586 -2.2471133 -2.2458179 -0.0045948 0.2100246 0.2490688 0.3151736 0.4183321 0.4714733 0.4922269 0.5211197 0.5411857 0.5784189 0.5918111 0.5986935 0.6111846 0.6131495 0.6204627 0.6399847 0.6685949 0.7092571 0.7409067 0.7965230 0.8071041 0.8315488 0.8427018 0.8731856 0.9106297 0.9522784 0.9969228 1.0863868 1.0906147 1.1430172 1.1719876 1.1976450 1.2232876 1.2524860 1.2862471 1.3148979 1.3551775 1.3839903 1.4327855 1.4737684 1.5103834 1.5700742 1.5918926 1.6102187 1.6223670 1.6913657 1.7845813 1.8152321 1.8605245 1.9312005 1.9672891 1.9892836 2.0112905 2.0465978 2.0828132 2.1631860 2.2039460 2.2102100 2.2560357 2.2893556 2.3120010 2.3443577 2.3597331 2.3973510 2.4367130 2.4917109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 658 allocate HS 6.6 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 658 128 allocate hpanel 1.3 MB dimensions 658 128 allocate spanelus 1.3 MB dimensions 658 128 allocate slen 0.6 MB dimensions 658 128 allocate x2 0.6 MB dimensions 658 128 allocate legendre 8.4 MB dimensions 658 13 128 allocate al,bl (row) 0.2 MB dimensions 658 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 658 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 658 4 allocate phsc 0.0 MB dimensions 658 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4748.172 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 3929.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 1999.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 1183.435 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.16667 0.25000 51 MATRIX SIZE 658 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4630292 -4.4610329 -4.4599746 -4.4595192 -2.2783940 -2.2762719 -2.2725727 -2.2664234 -2.2655305 -2.2635839 -2.2584818 -2.2506293 -2.2498480 -2.2487500 -2.2472594 -2.2456680 0.0127574 0.1919557 0.2487667 0.3164530 0.4101834 0.4659984 0.4878682 0.5222180 0.5439616 0.5744447 0.5962729 0.6061825 0.6087211 0.6202242 0.6247747 0.6578982 0.6667843 0.7073163 0.7448062 0.7828364 0.7942731 0.8190831 0.8396363 0.8721386 0.9019195 0.9442507 1.0097096 1.0794776 1.0993058 1.1399944 1.1654593 1.1921996 1.2076099 1.2541725 1.2887489 1.3059188 1.3695550 1.4068536 1.4371104 1.4883084 1.5355912 1.5766770 1.6028228 1.6191209 1.6631956 1.7211547 1.7479560 1.8245327 1.8649441 1.9135125 1.9552850 1.9635376 2.0014049 2.0373434 2.0768108 2.1452798 2.1728530 2.2275281 2.2447945 2.2748955 2.3098640 2.3497513 2.3639063 2.4109437 2.4536128 2.4912911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 663 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 663 128 allocate hpanel 1.3 MB dimensions 663 128 allocate spanelus 1.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5551.129 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3885.790 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 2189.177 Mflops Seclr4(Backtransform (CPU)) : 0.040 901.116 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.16667 0.33333 52 MATRIX SIZE 663 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4627560 -4.4613491 -4.4599020 -4.4595494 -2.2783115 -2.2766663 -2.2715266 -2.2667504 -2.2662883 -2.2643021 -2.2572539 -2.2517171 -2.2494720 -2.2481160 -2.2473784 -2.2457037 0.0361700 0.1637281 0.2559291 0.3096105 0.4094937 0.4538462 0.4965694 0.5254486 0.5449418 0.5682622 0.5974795 0.6062083 0.6093371 0.6285946 0.6334490 0.6603393 0.6869076 0.6987822 0.7394689 0.7601556 0.7907616 0.8076319 0.8411256 0.8689776 0.8966475 0.9332113 1.0203410 1.0772881 1.0971478 1.1352238 1.1698863 1.1838674 1.2018969 1.2584302 1.2835746 1.3222426 1.3810042 1.4180876 1.4485057 1.5000819 1.5400061 1.5764486 1.5827592 1.6567205 1.6947754 1.7274187 1.7616462 1.8196477 1.8645589 1.9139084 1.9344896 1.9762764 1.9891093 2.0317529 2.0556111 2.1264024 2.1652163 2.2157268 2.2393331 2.2691495 2.3100445 2.3460381 2.3664765 2.4097397 2.4617072 2.4969054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 667 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 667 128 allocate hpanel 1.3 MB dimensions 667 128 allocate spanelus 1.3 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3828.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 2055.349 Mflops Seclr4(Backtransform (CPU)) : 0.030 1216.030 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.16667 0.41667 53 MATRIX SIZE 667 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4624312 -4.4617054 -4.4598055 -4.4596143 -2.2780538 -2.2771607 -2.2703301 -2.2678330 -2.2661726 -2.2650565 -2.2558709 -2.2530352 -2.2489868 -2.2481281 -2.2469649 -2.2459441 0.0646723 0.1307806 0.2673529 0.2964336 0.4170370 0.4410454 0.5069260 0.5247197 0.5497835 0.5644957 0.5938146 0.6031112 0.6145614 0.6298193 0.6461083 0.6682213 0.6816584 0.7052322 0.7260652 0.7452201 0.7903648 0.7987760 0.8469411 0.8628033 0.8993322 0.9212668 1.0330268 1.0716131 1.0882134 1.1181162 1.1767488 1.1790664 1.2196212 1.2571064 1.2904771 1.3484180 1.3756219 1.4304203 1.4588897 1.4902545 1.5293056 1.5585240 1.5930691 1.6474727 1.7299156 1.7669113 1.7762309 1.8097010 1.8621292 1.9030975 1.9324998 1.9761135 2.0071579 2.0189489 2.0426425 2.1372207 2.1429451 2.2097362 2.2224081 2.2674513 2.3093010 2.3395941 2.3650454 2.3963922 2.4514098 2.4812069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 666 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 666 128 allocate hpanel 1.3 MB dimensions 666 128 allocate spanelus 1.3 MB dimensions 666 128 allocate slen 0.7 MB dimensions 666 128 allocate x2 0.7 MB dimensions 666 128 allocate legendre 8.5 MB dimensions 666 13 128 allocate al,bl (row) 0.2 MB dimensions 666 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 666 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 666 4 allocate phsc 0.0 MB dimensions 666 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5626.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3811.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 2250.730 Mflops Seclr4(Backtransform (CPU)) : 0.040 909.290 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08333 0.16667 0.50000 54 MATRIX SIZE 666 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4620738 -4.4620738 -4.4597040 -4.4597040 -2.2776491 -2.2776491 -2.2690737 -2.2690737 -2.2657133 -2.2657133 -2.2544343 -2.2544343 -2.2485144 -2.2485144 -2.2463813 -2.2463813 0.0968631 0.0968631 0.2813870 0.2813870 0.4285305 0.4285305 0.5166233 0.5166233 0.5592053 0.5592053 0.5958172 0.5958172 0.6233966 0.6233966 0.6604846 0.6604846 0.6912288 0.6912288 0.7334183 0.7334183 0.7929217 0.7929217 0.8547733 0.8547733 0.9090269 0.9090269 1.0514781 1.0514781 1.0990856 1.0990856 1.1769067 1.1769067 1.2421513 1.2421513 1.3239711 1.3239711 1.4085782 1.4085782 1.4722886 1.4722886 1.5349636 1.5349636 1.6236756 1.6236756 1.7556936 1.7556936 1.8097262 1.8097262 1.8677619 1.8677619 1.9539534 1.9539534 2.0128951 2.0128951 2.0877335 2.0877335 2.1763090 2.1763090 2.2443816 2.2443816 2.3194574 2.3194574 2.3793547 2.3793547 2.4609712 2.4609712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 658 allocate HS 6.6 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 658 128 allocate hpanel 1.3 MB dimensions 658 128 allocate spanelus 1.3 MB dimensions 658 128 allocate slen 0.6 MB dimensions 658 128 allocate x2 0.6 MB dimensions 658 128 allocate legendre 8.4 MB dimensions 658 13 128 allocate al,bl (row) 0.2 MB dimensions 658 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 658 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 658 4 allocate phsc 0.0 MB dimensions 658 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5426.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 3929.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 2053.264 Mflops Seclr4(Backtransform (CPU)) : 0.030 1183.435 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08333 0.25000 0.16667 55 MATRIX SIZE 658 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4630292 -4.4610331 -4.4599745 -4.4595192 -2.2783942 -2.2762712 -2.2725728 -2.2664260 -2.2655283 -2.2635824 -2.2584809 -2.2506291 -2.2498456 -2.2487541 -2.2472559 -2.2456718 0.0127559 0.1919025 0.2488675 0.3164656 0.4102957 0.4667128 0.4874641 0.5198502 0.5441787 0.5778323 0.5917676 0.6057771 0.6107782 0.6196296 0.6278320 0.6551038 0.6687672 0.7102193 0.7411944 0.7800372 0.7977476 0.8179695 0.8401886 0.8722270 0.9021666 0.9439332 1.0089673 1.0811275 1.0949227 1.1437057 1.1686272 1.1949024 1.2016418 1.2577644 1.2801905 1.3224369 1.3593907 1.3832311 1.4696441 1.4840952 1.5306474 1.5774284 1.5987894 1.6194925 1.6682140 1.7242850 1.7539975 1.7973013 1.8675642 1.9166094 1.9537558 1.9711932 2.0132665 2.0382190 2.0741810 2.1570038 2.1616200 2.2231806 2.2344972 2.2891113 2.3024849 2.3342939 2.3688474 2.4187620 2.4448700 2.4937005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 662 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 662 128 allocate hpanel 1.3 MB dimensions 662 128 allocate spanelus 1.3 MB dimensions 662 128 allocate slen 0.6 MB dimensions 662 128 allocate x2 0.6 MB dimensions 662 128 allocate legendre 8.4 MB dimensions 662 13 128 allocate al,bl (row) 0.2 MB dimensions 662 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 662 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 662 4 allocate phsc 0.0 MB dimensions 662 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5526.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3868.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 2090.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 1197.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.25000 0.25000 56 MATRIX SIZE 662 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4628388 -4.4611673 -4.4600053 -4.4595445 -2.2783199 -2.2761045 -2.2723214 -2.2665731 -2.2662324 -2.2637393 -2.2583068 -2.2514453 -2.2497210 -2.2480446 -2.2472809 -2.2453876 0.0296367 0.1890023 0.2377089 0.3125376 0.4092494 0.4597134 0.4800315 0.5171681 0.5515037 0.5742107 0.5915152 0.6084511 0.6132587 0.6232676 0.6349142 0.6635976 0.6778267 0.7073651 0.7412847 0.7767734 0.7839886 0.8044022 0.8350487 0.8660114 0.8971120 0.9421260 1.0132906 1.0775974 1.1013756 1.1449952 1.1590688 1.1805715 1.2074399 1.2548604 1.2797246 1.3093492 1.3733046 1.4115722 1.4829073 1.5170290 1.5329941 1.5985981 1.6219300 1.6388238 1.6731670 1.7219245 1.7435115 1.7781601 1.8728813 1.9030159 1.9494650 1.9709783 2.0031780 2.0339706 2.0694059 2.1213344 2.1370341 2.2302197 2.2397850 2.2664820 2.3008055 2.3404055 2.3862543 2.4217820 2.4433159 2.4843214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5677.669 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3846.163 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 2012.338 Mflops Seclr4(Backtransform (CPU)) : 0.040 914.759 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.25000 0.33333 57 MATRIX SIZE 668 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4625893 -4.4613860 -4.4599770 -4.4596048 -2.2780870 -2.2762606 -2.2716988 -2.2672724 -2.2664395 -2.2642455 -2.2576398 -2.2527088 -2.2492376 -2.2476649 -2.2470132 -2.2452932 0.0523645 0.1712319 0.2388081 0.3012148 0.4120574 0.4511108 0.4830043 0.5201808 0.5561676 0.5620644 0.5926756 0.6039964 0.6131432 0.6326361 0.6442996 0.6680633 0.6941730 0.7031634 0.7344318 0.7613038 0.7778011 0.7932964 0.8340696 0.8575910 0.8985079 0.9377173 1.0159614 1.0725731 1.1055003 1.1389349 1.1575354 1.1770414 1.2150324 1.2477918 1.2669278 1.3343494 1.3884750 1.4383465 1.4739036 1.5342432 1.5445260 1.6043219 1.6167072 1.6575153 1.6817671 1.7194787 1.7514753 1.7934743 1.8582551 1.9185578 1.9325630 1.9745165 1.9932342 2.0295126 2.0482376 2.1182301 2.1279053 2.2040969 2.2390330 2.2682022 2.3005632 2.3412816 2.3780334 2.4051115 2.4564557 2.4865874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 669 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 669 128 allocate hpanel 1.3 MB dimensions 669 128 allocate spanelus 1.3 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) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 124 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5703.206 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3742.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 2101.181 Mflops Seclr4(Backtransform (CPU)) : 0.030 1223.333 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.25000 0.41667 58 MATRIX SIZE 669 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4622967 -4.4616682 -4.4598990 -4.4596929 -2.2776976 -2.2766814 -2.2707449 -2.2684125 -2.2661196 -2.2649236 -2.2566014 -2.2540409 -2.2487250 -2.2478830 -2.2463439 -2.2454235 0.0799184 0.1425616 0.2504051 0.2846435 0.4196110 0.4404644 0.4938642 0.5225030 0.5505801 0.5609967 0.5881427 0.5957076 0.6202863 0.6364007 0.6583427 0.6729051 0.6898255 0.7055937 0.7291913 0.7471122 0.7765195 0.7850293 0.8364439 0.8488469 0.9071758 0.9303589 1.0227170 1.0579685 1.1054229 1.1261484 1.1679232 1.1831846 1.2141130 1.2326645 1.2862054 1.3659532 1.3929265 1.4387318 1.4875440 1.5211236 1.5482655 1.5845506 1.6134824 1.6418599 1.7058837 1.7537613 1.7798982 1.8118379 1.8398925 1.9164051 1.9247933 1.9556655 2.0033994 2.0194187 2.0364334 2.1204728 2.1507134 2.1873323 2.2238457 2.2633459 2.3069372 2.3303716 2.3492692 2.3905623 2.4630562 2.4975664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5677.669 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3846.163 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 2303.982 Mflops Seclr4(Backtransform (CPU)) : 0.040 914.759 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08333 0.25000 0.50000 59 MATRIX SIZE 668 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4619814 -4.4619814 -4.4597967 -4.4597967 -2.2772008 -2.2772008 -2.2696076 -2.2696076 -2.2655887 -2.2655887 -2.2553635 -2.2553635 -2.2482577 -2.2482577 -2.2457825 -2.2457825 0.1107694 0.1107694 0.2667027 0.2667027 0.4296232 0.4296232 0.5094170 0.5094170 0.5572550 0.5572550 0.5875895 0.5875895 0.6304952 0.6304952 0.6722575 0.6722575 0.6914717 0.6914717 0.7375093 0.7375093 0.7790841 0.7790841 0.8414853 0.8414853 0.9192893 0.9192893 1.0379744 1.0379744 1.1136348 1.1136348 1.1780084 1.1780084 1.2191249 1.2191249 1.3329916 1.3329916 1.4223122 1.4223122 1.5083647 1.5083647 1.5500566 1.5500566 1.6316868 1.6316868 1.7340445 1.7340445 1.8158551 1.8158551 1.8675810 1.8675810 1.9315677 1.9315677 2.0120357 2.0120357 2.0787591 2.0787591 2.1849932 2.1849932 2.2301228 2.2301228 2.3077208 2.3077208 2.3700424 2.3700424 2.4821072 2.4821072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 663 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 663 128 allocate hpanel 1.3 MB dimensions 663 128 allocate spanelus 1.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5551.129 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3760.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 2220.451 Mflops Seclr4(Backtransform (CPU)) : 0.040 901.116 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08333 0.33333 0.16667 60 MATRIX SIZE 663 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4627558 -4.4613491 -4.4599021 -4.4595493 -2.2783112 -2.2766657 -2.2715266 -2.2667631 -2.2662763 -2.2642989 -2.2572551 -2.2517185 -2.2494671 -2.2481205 -2.2473722 -2.2457087 0.0361634 0.1636545 0.2561150 0.3096894 0.4096715 0.4551965 0.4960989 0.5203459 0.5448059 0.5680940 0.5924885 0.6092769 0.6158613 0.6315924 0.6346087 0.6586634 0.6860307 0.7030934 0.7324032 0.7581669 0.7943398 0.8072942 0.8410001 0.8684466 0.8970013 0.9320028 1.0194078 1.0765153 1.0947731 1.1391315 1.1726903 1.1844432 1.2068115 1.2538943 1.2916901 1.3251279 1.3549211 1.4035781 1.4688952 1.5117934 1.5419096 1.5736274 1.5878023 1.6612448 1.6988051 1.7183977 1.7478195 1.8073627 1.8606709 1.9110533 1.9472642 1.9759889 2.0120841 2.0328805 2.0677984 2.1266797 2.1582121 2.1917297 2.2490313 2.2751155 2.2917538 2.3339853 2.3702909 2.4204458 2.4588418 2.4685995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5677.669 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3846.163 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 2177.736 Mflops Seclr4(Backtransform (CPU)) : 0.030 1219.679 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.33333 0.25000 61 MATRIX SIZE 668 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4625894 -4.4613860 -4.4599766 -4.4596048 -2.2780870 -2.2762608 -2.2716984 -2.2672785 -2.2664314 -2.2642426 -2.2576403 -2.2527117 -2.2492344 -2.2476630 -2.2470131 -2.2452980 0.0523539 0.1711075 0.2390507 0.3013201 0.4123729 0.4521075 0.4834734 0.5152536 0.5500747 0.5651091 0.5910019 0.6070686 0.6210888 0.6349170 0.6434783 0.6683609 0.6916990 0.7058690 0.7282957 0.7583252 0.7829940 0.7930233 0.8333708 0.8570443 0.8983847 0.9362545 1.0162590 1.0707865 1.1037912 1.1451673 1.1605172 1.1734556 1.2224821 1.2382665 1.2901062 1.3113829 1.3755243 1.4324543 1.4960174 1.5327488 1.5509164 1.6024790 1.6245374 1.6696885 1.6810647 1.7033276 1.7291998 1.7893058 1.8709977 1.9041282 1.9421213 1.9721214 2.0193678 2.0331013 2.0589253 2.0960337 2.1342660 2.1974861 2.2437512 2.2592277 2.2920579 2.3302501 2.3829105 2.4231257 2.4458549 2.4694112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 669 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 669 128 allocate hpanel 1.3 MB dimensions 669 128 allocate spanelus 1.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3742.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 2101.181 Mflops Seclr4(Backtransform (CPU)) : 0.040 917.500 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.33333 0.33333 62 MATRIX SIZE 669 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4623748 -4.4614839 -4.4600083 -4.4596894 -2.2777080 -2.2760590 -2.2716284 -2.2681738 -2.2662696 -2.2643986 -2.2576313 -2.2539209 -2.2488032 -2.2475771 -2.2463714 -2.2450645 0.0740672 0.1727475 0.2253838 0.2861165 0.4179249 0.4535084 0.4756501 0.5159538 0.5501812 0.5598423 0.5845157 0.5999366 0.6235539 0.6420412 0.6557644 0.6789715 0.6966453 0.7069608 0.7266501 0.7543368 0.7681323 0.7814472 0.8285062 0.8439684 0.9066255 0.9403621 1.0089781 1.0581424 1.1159304 1.1357983 1.1592539 1.1830073 1.2234471 1.2364216 1.2841003 1.3192193 1.3963222 1.4519652 1.4994078 1.5433592 1.5742651 1.6122210 1.6348354 1.6581062 1.6805665 1.7156106 1.7470853 1.7779562 1.8589697 1.9111959 1.9379431 1.9677714 2.0122766 2.0297779 2.0495371 2.0874495 2.1246931 2.1776334 2.2399310 2.2565589 2.2987035 2.3201476 2.3619837 2.4245955 2.4531765 2.4832653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6623.947 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 2119.663 Mflops Seclr4(Backtransform (CPU)) : 0.040 914.759 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.33333 0.41667 63 MATRIX SIZE 668 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4621298 -4.4616544 -4.4599781 -4.4597933 -2.2772087 -2.2762176 -2.2711355 -2.2692269 -2.2658837 -2.2648149 -2.2571394 -2.2551364 -2.2483504 -2.2476975 -2.2457546 -2.2450614 0.1001755 0.1561667 0.2296137 0.2664806 0.4263671 0.4472729 0.4835311 0.5172226 0.5430922 0.5590425 0.5760508 0.5878637 0.6328803 0.6478271 0.6675436 0.6845788 0.6971497 0.7037966 0.7285881 0.7445217 0.7634077 0.7736723 0.8263845 0.8336892 0.9191267 0.9403203 1.0072550 1.0383128 1.1182625 1.1269075 1.1713710 1.1938755 1.2139501 1.2405055 1.2840783 1.3550996 1.3990311 1.4440871 1.5079474 1.5380416 1.5731146 1.6048738 1.6342455 1.6575726 1.6943413 1.7409169 1.7717612 1.8051114 1.8327891 1.9100787 1.9275962 1.9648412 1.9961340 2.0127854 2.0492445 2.0876120 2.1441210 2.1716926 2.2245859 2.2541982 2.2826721 2.3287163 2.3448622 2.4052936 2.4664855 2.4828820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 664 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 664 128 allocate hpanel 1.3 MB dimensions 664 128 allocate spanelus 1.3 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5576.285 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3903.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2296.117 Mflops Seclr4(Backtransform (CPU)) : 0.040 903.837 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08333 0.33333 0.50000 64 MATRIX SIZE 664 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4618798 -4.4618798 -4.4598976 -4.4598976 -2.2766633 -2.2766633 -2.2702703 -2.2702703 -2.2653597 -2.2653597 -2.2562539 -2.2562539 -2.2479632 -2.2479632 -2.2452977 -2.2452977 0.1287996 0.1287996 0.2461981 0.2461981 0.4365673 0.4365673 0.5018260 0.5018260 0.5512690 0.5512690 0.5771028 0.5771028 0.6436619 0.6436619 0.6802676 0.6802676 0.6980509 0.6980509 0.7344708 0.7344708 0.7678697 0.7678697 0.8277977 0.8277977 0.9320729 0.9320729 1.0184377 1.0184377 1.1209782 1.1209782 1.1864358 1.1864358 1.2217885 1.2217885 1.3304965 1.3304965 1.4224959 1.4224960 1.5181669 1.5181669 1.5865700 1.5865700 1.6476449 1.6476449 1.7252341 1.7252341 1.7938319 1.7938319 1.8830056 1.8830056 1.9241719 1.9241719 2.0076281 2.0076281 2.0661495 2.0661495 2.1772669 2.1772669 2.2189955 2.2189955 2.2970136 2.2970136 2.3809691 2.3809691 2.4771052 2.4771052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 667 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 667 128 allocate hpanel 1.3 MB dimensions 667 128 allocate spanelus 1.3 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5652.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3709.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 2138.674 Mflops Seclr4(Backtransform (CPU)) : 0.030 1216.030 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.41667 0.16667 65 MATRIX SIZE 667 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4624314 -4.4617054 -4.4598055 -4.4596141 -2.2780524 -2.2771610 -2.2703309 -2.2678369 -2.2661664 -2.2650522 -2.2558725 -2.2530398 -2.2489789 -2.2481242 -2.2469673 -2.2459501 0.0646539 0.1307208 0.2675752 0.2965899 0.4174141 0.4422860 0.5065900 0.5237666 0.5411615 0.5581552 0.5969229 0.6076132 0.6259417 0.6355425 0.6479951 0.6632580 0.6813609 0.7037812 0.7202726 0.7428244 0.7940190 0.8004473 0.8456449 0.8613900 0.8989989 0.9195218 1.0321117 1.0671052 1.0919087 1.1203633 1.1764729 1.1785557 1.2409883 1.2602038 1.2842706 1.3318805 1.3577303 1.4295201 1.4537662 1.5145264 1.5332413 1.5625360 1.6047375 1.6606687 1.7168111 1.7369074 1.7589225 1.7971044 1.8877403 1.9079554 1.9439403 1.9802534 1.9922474 2.0422526 2.0588584 2.1216356 2.1504071 2.1825936 2.2424827 2.2602339 2.2938912 2.3234864 2.3714862 2.4143964 2.4460747 2.4629751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 669 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 669 128 allocate hpanel 1.3 MB dimensions 669 128 allocate spanelus 1.3 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) 124 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3863.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 2073.893 Mflops Seclr4(Backtransform (CPU)) : 0.030 1223.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.41667 0.25000 66 MATRIX SIZE 669 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4622969 -4.4616680 -4.4598989 -4.4596929 -2.2776970 -2.2766825 -2.2707457 -2.2684176 -2.2661134 -2.2649179 -2.2566036 -2.2540472 -2.2487172 -2.2478758 -2.2463483 -2.2454302 0.0798828 0.1424363 0.2507583 0.2848870 0.4205181 0.4419681 0.4945935 0.5164671 0.5402584 0.5533654 0.5959994 0.6044664 0.6335705 0.6478203 0.6522726 0.6700922 0.6851885 0.7026537 0.7240000 0.7437097 0.7826229 0.7867847 0.8344110 0.8470434 0.9059972 0.9276856 1.0236165 1.0556393 1.1067888 1.1306792 1.1708214 1.1746635 1.2294843 1.2530968 1.2724768 1.3309467 1.3844437 1.4526180 1.4857656 1.5353868 1.5596850 1.5865606 1.6288220 1.6573346 1.6844882 1.7227741 1.7514818 1.7966288 1.8774474 1.9212476 1.9310039 1.9654361 2.0031897 2.0342029 2.0558849 2.0924919 2.1446738 2.1802118 2.2452804 2.2606186 2.2716327 2.3276592 2.3596418 2.4125692 2.4435467 2.4610677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5677.669 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 2119.663 Mflops Seclr4(Backtransform (CPU)) : 0.040 914.759 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.41667 0.33333 67 MATRIX SIZE 668 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4621302 -4.4616546 -4.4599778 -4.4597933 -2.2772096 -2.2762193 -2.2711361 -2.2692278 -2.2658804 -2.2648119 -2.2571392 -2.2551390 -2.2483460 -2.2476940 -2.2457579 -2.2450674 0.1001399 0.1560296 0.2298901 0.2666492 0.4273344 0.4485467 0.4833035 0.5118500 0.5389805 0.5507687 0.5847951 0.5946126 0.6396170 0.6551029 0.6631035 0.6799924 0.6955930 0.7004418 0.7278138 0.7436713 0.7668414 0.7739011 0.8251854 0.8324838 0.9180339 0.9381399 1.0089634 1.0383478 1.1187357 1.1289354 1.1705644 1.1918475 1.2198271 1.2505312 1.2913999 1.3125892 1.4102373 1.4591875 1.5047142 1.5384223 1.5735556 1.6143450 1.6300122 1.6623842 1.6975253 1.7180172 1.7706906 1.7797319 1.8717317 1.9010288 1.9384461 1.9515974 2.0085434 2.0297644 2.0545651 2.0671609 2.1361116 2.1641383 2.2405032 2.2513306 2.2789176 2.3232036 2.3405092 2.4167719 2.4602362 2.4821228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 667 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 667 128 allocate hpanel 1.3 MB dimensions 667 128 allocate spanelus 1.3 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6594.244 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3709.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 2082.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 1216.030 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.41667 0.41667 68 MATRIX SIZE 667 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4619546 -4.4616942 -4.4600094 -4.4598971 -2.2766588 -2.2760003 -2.2712387 -2.2701165 -2.2655186 -2.2648704 -2.2572657 -2.2561471 -2.2479949 -2.2476404 -2.2452861 -2.2449180 0.1239913 0.1626135 0.2157726 0.2447487 0.4367648 0.4536055 0.4805136 0.5070169 0.5388236 0.5534155 0.5678394 0.5790220 0.6496701 0.6618052 0.6714157 0.6844233 0.7001494 0.7115226 0.7219672 0.7410266 0.7567264 0.7652963 0.8193817 0.8221355 0.9322919 0.9471774 0.9968947 1.0175480 1.1218646 1.1254631 1.1733768 1.1905871 1.2366740 1.2595430 1.2992107 1.3307520 1.4069358 1.4416159 1.5011813 1.5213342 1.5959383 1.6265385 1.6490304 1.6794800 1.6930953 1.7384800 1.7758998 1.8041600 1.8483326 1.8920776 1.9223444 1.9688318 2.0003750 2.0081673 2.0365268 2.0614707 2.1388309 2.1664744 2.2220588 2.2439821 2.2831143 2.3155235 2.3605381 2.4192921 2.4457459 2.4792717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 666 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 666 128 allocate hpanel 1.3 MB dimensions 666 128 allocate spanelus 1.3 MB dimensions 666 128 allocate slen 0.7 MB dimensions 666 128 allocate x2 0.7 MB dimensions 666 128 allocate legendre 8.5 MB dimensions 666 13 128 allocate al,bl (row) 0.2 MB dimensions 666 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 666 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) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 666 4 allocate phsc 0.0 MB dimensions 666 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5626.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3811.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 2219.029 Mflops Seclr4(Backtransform (CPU)) : 0.030 1212.386 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08333 0.41667 0.50000 69 MATRIX SIZE 666 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4617992 -4.4617992 -4.4599784 -4.4599784 -2.2761849 -2.2761849 -2.2708640 -2.2708640 -2.2651357 -2.2651357 -2.2569111 -2.2569111 -2.2477440 -2.2477440 -2.2449937 -2.2449937 0.1482088 0.1482088 0.2241949 0.2241949 0.4468219 0.4468219 0.4935746 0.4935746 0.5487173 0.5487173 0.5648584 0.5648584 0.6596614 0.6596614 0.6793727 0.6793727 0.7093316 0.7093316 0.7274123 0.7274123 0.7600838 0.7600838 0.8178843 0.8178843 0.9448672 0.9448672 1.0000820 1.0000820 1.1230629 1.1230629 1.1806021 1.1806021 1.2524114 1.2524114 1.3311016 1.3311016 1.4087453 1.4087453 1.5062165 1.5062165 1.6220032 1.6220032 1.6621625 1.6621625 1.7284716 1.7284716 1.7881467 1.7881467 1.8761743 1.8761743 1.9397578 1.9397578 1.9960104 1.9960104 2.0429523 2.0429523 2.1604615 2.1604615 2.2283854 2.2283854 2.2948137 2.2948137 2.3966985 2.3966985 2.4529422 2.4529422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 666 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 666 128 allocate hpanel 1.3 MB dimensions 666 128 allocate spanelus 1.3 MB dimensions 666 128 allocate slen 0.7 MB dimensions 666 128 allocate x2 0.7 MB dimensions 666 128 allocate legendre 8.5 MB dimensions 666 13 128 allocate al,bl (row) 0.2 MB dimensions 666 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 666 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 666 4 allocate phsc 0.0 MB dimensions 666 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5626.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3811.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 2188.210 Mflops Seclr4(Backtransform (CPU)) : 0.040 909.290 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08333 0.50000 0.16667 70 MATRIX SIZE 666 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4620738 -4.4620738 -4.4597040 -4.4597040 -2.2776483 -2.2776483 -2.2690766 -2.2690766 -2.2657086 -2.2657086 -2.2544395 -2.2544395 -2.2485068 -2.2485068 -2.2463862 -2.2463862 0.0968265 0.0968265 0.2815957 0.2815957 0.4293167 0.4293167 0.5168961 0.5168961 0.5480364 0.5480364 0.6027686 0.6027686 0.6351452 0.6351452 0.6577987 0.6577987 0.6866749 0.6866749 0.7305312 0.7305312 0.7961355 0.7961355 0.8529865 0.8529865 0.9076699 0.9076699 1.0495498 1.0495498 1.1014255 1.1014255 1.1768267 1.1768267 1.2639938 1.2639938 1.2983892 1.2983892 1.4009280 1.4009280 1.4785729 1.4785729 1.5452197 1.5452197 1.6385964 1.6385964 1.7304866 1.7304866 1.7847009 1.7847009 1.9027716 1.9027716 1.9570425 1.9570425 2.0096358 2.0096358 2.0972415 2.0972415 2.1673405 2.1673405 2.2447585 2.2447585 2.3034756 2.3034756 2.3940505 2.3940505 2.4500060 2.4500060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5677.669 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3846.163 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 2303.982 Mflops Seclr4(Backtransform (CPU)) : 0.030 1219.679 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08333 0.50000 0.25000 71 MATRIX SIZE 668 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4619816 -4.4619816 -4.4597967 -4.4597967 -2.2772021 -2.2772021 -2.2696107 -2.2696107 -2.2655826 -2.2655826 -2.2553700 -2.2553700 -2.2482491 -2.2482491 -2.2457882 -2.2457882 0.1106907 0.1106907 0.2670434 0.2670434 0.4310887 0.4310887 0.5082060 0.5082060 0.5423655 0.5423655 0.6006034 0.6006034 0.6485221 0.6485221 0.6612633 0.6612633 0.6875038 0.6875038 0.7337188 0.7337188 0.7836750 0.7836750 0.8389222 0.8389222 0.9168597 0.9168597 1.0378422 1.0378422 1.1162561 1.1162561 1.1742752 1.1742752 1.2404311 1.2404311 1.3059145 1.3059145 1.4226321 1.4226321 1.5119246 1.5119246 1.5653930 1.5653930 1.6447302 1.6447302 1.7060182 1.7060182 1.7870964 1.7870964 1.8956343 1.8956343 1.9539525 1.9539525 2.0060507 2.0060507 2.0798265 2.0798265 2.1644669 2.1644669 2.2494425 2.2494425 2.2917041 2.2917041 2.3840364 2.3840364 2.4477339 2.4477339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 664 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 664 128 allocate hpanel 1.3 MB dimensions 664 128 allocate spanelus 1.3 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 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) 124 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3777.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 2262.840 Mflops Seclr4(Backtransform (CPU)) : 0.030 1205.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08333 0.50000 0.33333 72 MATRIX SIZE 664 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4618801 -4.4618801 -4.4598974 -4.4598974 -2.2766649 -2.2766649 -2.2702708 -2.2702708 -2.2653558 -2.2653558 -2.2562549 -2.2562549 -2.2479570 -2.2479570 -2.2453040 -2.2453040 0.1287035 0.1287035 0.2464899 0.2464899 0.4382915 0.4382915 0.4992091 0.4992091 0.5403417 0.5403417 0.5891037 0.5891037 0.6568644 0.6568644 0.6688884 0.6688884 0.6952905 0.6952905 0.7350884 0.7350884 0.7694486 0.7694486 0.8259551 0.8259551 0.9296765 0.9296765 1.0200357 1.0200357 1.1225549 1.1225549 1.1821169 1.1821169 1.2392551 1.2392551 1.3049990 1.3049990 1.4380443 1.4380443 1.5140540 1.5140540 1.5945449 1.5945449 1.6447628 1.6447628 1.7175036 1.7175036 1.7840553 1.7840553 1.8927344 1.8927344 1.9343809 1.9343809 2.0099906 2.0099906 2.0651792 2.0651792 2.1531062 2.1531062 2.2395813 2.2395813 2.2947903 2.2947903 2.3750903 2.3750903 2.4738150 2.4738150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 666 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 666 128 allocate hpanel 1.3 MB dimensions 666 128 allocate spanelus 1.3 MB dimensions 666 128 allocate slen 0.7 MB dimensions 666 128 allocate x2 0.7 MB dimensions 666 128 allocate legendre 8.5 MB dimensions 666 13 128 allocate al,bl (row) 0.2 MB dimensions 666 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 666 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) 124 allocate YL 0.7 MB dimensions 15 666 4 allocate phsc 0.0 MB dimensions 666 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5626.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3811.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 2283.349 Mflops Seclr4(Backtransform (CPU)) : 0.030 1212.386 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08333 0.50000 0.41667 73 MATRIX SIZE 666 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4617994 -4.4617994 -4.4599782 -4.4599782 -2.2761856 -2.2761856 -2.2708640 -2.2708640 -2.2651345 -2.2651345 -2.2569102 -2.2569102 -2.2477426 -2.2477426 -2.2449964 -2.2449964 0.1481483 0.1481483 0.2243171 0.2243171 0.4478534 0.4478534 0.4919310 0.4919310 0.5434065 0.5434065 0.5710030 0.5710030 0.6654944 0.6654944 0.6747074 0.6747074 0.7043500 0.7043500 0.7328825 0.7328825 0.7585655 0.7585655 0.8173420 0.8173420 0.9436514 0.9436514 1.0012333 1.0012333 1.1234429 1.1234429 1.1802386 1.1802386 1.2594347 1.2594347 1.3158089 1.3158089 1.4227199 1.4227199 1.5001223 1.5001223 1.6224747 1.6224747 1.6682197 1.6682197 1.7124920 1.7124920 1.8016557 1.8016557 1.8748841 1.8748841 1.9332785 1.9332785 2.0044647 2.0044647 2.0423780 2.0423780 2.1532499 2.1532499 2.2298961 2.2298961 2.2975282 2.2975282 2.3926759 2.3926759 2.4638198 2.4638198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5677.669 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2337.864 Mflops Seclr4(Backtransform (CPU)) : 0.040 914.759 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08333 0.50000 0.50000 74 MATRIX SIZE 668 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4617683 -4.4617683 -4.4600098 -4.4600098 -2.2759818 -2.2759818 -2.2711163 -2.2711163 -2.2650436 -2.2650436 -2.2571521 -2.2571521 -2.2476659 -2.2476659 -2.2448932 -2.2448932 0.1591792 0.1591792 0.2121494 0.2121494 0.4527441 0.4527441 0.4887469 0.4887469 0.5514406 0.5514406 0.5563095 0.5563095 0.6724577 0.6724577 0.6742179 0.6742179 0.7079480 0.7079480 0.7306459 0.7306459 0.7550017 0.7550017 0.8143852 0.8143852 0.9516579 0.9516579 0.9912333 0.9912333 1.1234310 1.1234310 1.1780850 1.1780850 1.2662161 1.2662161 1.3389586 1.3389586 1.3947837 1.3947837 1.4979168 1.4979168 1.6320556 1.6320556 1.6952050 1.6952050 1.6983087 1.6983087 1.8009215 1.8009215 1.8793235 1.8793235 1.9340051 1.9340051 2.0037835 2.0037835 2.0187677 2.0187677 2.1595279 2.1595279 2.2316959 2.2316959 2.2943812 2.2943812 2.4122381 2.4122381 2.4370302 2.4370302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 667 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 667 128 allocate hpanel 1.3 MB dimensions 667 128 allocate spanelus 1.3 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 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) : 0.3 Wall Time for VxV (hns) : 0.0 81 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5652.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3709.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 2082.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 1201.200 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16667 0.16667 0.16667 75 MATRIX SIZE 667 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4631124 -4.4608851 -4.4600417 -4.4595184 -2.2783788 -2.2759748 -2.2731523 -2.2663905 -2.2651981 -2.2630530 -2.2592810 -2.2503203 -2.2498745 -2.2491464 -2.2470226 -2.2456538 0.0058958 0.2073739 0.2434937 0.3155643 0.4122461 0.4596618 0.4934551 0.5211819 0.5391575 0.5815259 0.5958863 0.5972646 0.6126128 0.6212068 0.6216745 0.6534209 0.6636657 0.7114052 0.7404718 0.7941279 0.7992675 0.8272978 0.8304744 0.8700864 0.9064552 0.9525781 0.9998841 1.0822159 1.0847908 1.1475094 1.1802738 1.1903096 1.2081740 1.2353597 1.3008813 1.3213191 1.3841895 1.3865945 1.4350651 1.4768156 1.5008553 1.5980006 1.6123316 1.6156021 1.6654809 1.6802024 1.8095893 1.8151829 1.8286395 1.9244120 1.9320778 1.9850948 1.9863660 2.0504015 2.0677324 2.1666842 2.1787485 2.2175879 2.2517870 2.2859808 2.3276525 2.3416477 2.3553961 2.3924967 2.4615917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 662 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 662 128 allocate hpanel 1.3 MB dimensions 662 128 allocate spanelus 1.3 MB dimensions 662 128 allocate slen 0.6 MB dimensions 662 128 allocate x2 0.6 MB dimensions 662 128 allocate legendre 8.4 MB dimensions 662 13 128 allocate al,bl (row) 0.2 MB dimensions 662 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 662 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 662 4 allocate phsc 0.0 MB dimensions 662 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6447.056 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3743.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 2035.912 Mflops Seclr4(Backtransform (CPU)) : 0.040 898.400 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16667 0.16667 0.25000 76 MATRIX SIZE 662 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4629137 -4.4610715 -4.4600365 -4.4595342 -2.2783525 -2.2760582 -2.2726237 -2.2665611 -2.2659411 -2.2633798 -2.2586872 -2.2509769 -2.2499043 -2.2483838 -2.2470909 -2.2454982 0.0229706 0.1942312 0.2428077 0.3138563 0.4034904 0.4534612 0.4927193 0.5229973 0.5389627 0.5775862 0.5957400 0.6051870 0.6130258 0.6228417 0.6300962 0.6604257 0.6732603 0.7115789 0.7373659 0.7805267 0.7913018 0.8135598 0.8288267 0.8663741 0.8999849 0.9460564 1.0091719 1.0789358 1.0871041 1.1478704 1.1640980 1.1894309 1.2031859 1.2486426 1.2977962 1.3234639 1.3855350 1.4088142 1.4424720 1.4878730 1.5208973 1.6039270 1.6084746 1.6494651 1.6840177 1.7342996 1.7566402 1.8066715 1.8432179 1.9044026 1.9221247 1.9610534 1.9941818 2.0385697 2.0758472 2.1214575 2.1733715 2.2266675 2.2389643 2.2820410 2.3185600 2.3422888 2.3670800 2.4095785 2.4639770 2.4853437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 2119.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 1219.679 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16667 0.16667 0.33333 77 MATRIX SIZE 668 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4626527 -4.4613421 -4.4599763 -4.4595857 -2.2781864 -2.2764133 -2.2717559 -2.2670708 -2.2663923 -2.2640664 -2.2576248 -2.2522151 -2.2494246 -2.2478411 -2.2470689 -2.2454789 0.0459757 0.1692247 0.2500265 0.3062258 0.4011295 0.4452839 0.4978921 0.5267145 0.5386414 0.5693134 0.5969555 0.6061970 0.6146006 0.6327112 0.6364904 0.6610793 0.6929596 0.7026913 0.7301896 0.7609787 0.7871430 0.8021327 0.8321468 0.8606875 0.8970851 0.9355959 1.0190218 1.0756087 1.0886898 1.1341508 1.1614677 1.1928746 1.2022955 1.2788841 1.2913540 1.3238370 1.3709835 1.4271354 1.4587684 1.5093004 1.5375568 1.5892298 1.6084082 1.6793402 1.7015536 1.7248368 1.7647763 1.8077744 1.8441934 1.8950657 1.9408823 1.9530863 1.9883249 2.0266512 2.0598518 2.1141776 2.1711516 2.2105584 2.2441978 2.2591259 2.3071362 2.3466914 2.3646005 2.4199174 2.4479006 2.4662094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 672 allocate HS 6.9 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 672 128 allocate hpanel 1.3 MB dimensions 672 128 allocate spanelus 1.3 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3793.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 2569.011 Mflops Seclr4(Backtransform (CPU)) : 0.030 1234.330 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.16667 0.16667 0.41667 78 MATRIX SIZE 672 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4623443 -4.4616649 -4.4598798 -4.4596682 -2.2778669 -2.2769114 -2.2706637 -2.2682173 -2.2661019 -2.2648496 -2.2563246 -2.2535518 -2.2489082 -2.2479970 -2.2465560 -2.2456474 0.0739117 0.1380965 0.2620869 0.2926601 0.4080225 0.4334880 0.5079997 0.5251872 0.5421619 0.5601799 0.5968986 0.6057019 0.6195150 0.6391301 0.6480112 0.6624258 0.6852719 0.7027553 0.7260474 0.7475887 0.7854093 0.7934954 0.8383548 0.8532288 0.9013816 0.9237627 1.0335749 1.0700746 1.0846110 1.1085384 1.1675982 1.1841682 1.2350596 1.2891942 1.3016281 1.3233912 1.3590369 1.4408878 1.4674545 1.5134788 1.5437099 1.5754335 1.6139945 1.6604173 1.7101027 1.7523550 1.7751152 1.8153130 1.8608483 1.8763606 1.9337389 1.9630252 2.0033327 2.0254547 2.0393589 2.1268373 2.1643337 2.2016549 2.2262750 2.2422473 2.3054256 2.3356093 2.3672358 2.4058701 2.4341089 2.4554820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 664 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 664 128 allocate hpanel 1.3 MB dimensions 664 128 allocate spanelus 1.3 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5576.285 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3659.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 2478.349 Mflops Seclr4(Backtransform (CPU)) : 0.040 903.837 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.16667 0.16667 0.50000 79 MATRIX SIZE 664 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4620068 -4.4620068 -4.4597704 -4.4597704 -2.2774159 -2.2774159 -2.2694501 -2.2694501 -2.2655567 -2.2655567 -2.2549278 -2.2549278 -2.2484060 -2.2484060 -2.2460105 -2.2460105 0.1053195 0.1053195 0.2769317 0.2769317 0.4202039 0.4202039 0.5178247 0.5178247 0.5507031 0.5507031 0.6003506 0.6003506 0.6316528 0.6316528 0.6597796 0.6597796 0.6871863 0.6871863 0.7372560 0.7372560 0.7875291 0.7875291 0.8455321 0.8455321 0.9115551 0.9115551 1.0537631 1.0537631 1.0900882 1.0900882 1.1743815 1.1743815 1.2751070 1.2751070 1.3057056 1.3057056 1.4005048 1.4005048 1.4960821 1.4960821 1.5553301 1.5553301 1.6378373 1.6378373 1.7289077 1.7289077 1.8176024 1.8176024 1.8605506 1.8605506 1.9395571 1.9395571 2.0189946 2.0189946 2.0883641 2.0883641 2.1804715 2.1804715 2.2281745 2.2281745 2.3146774 2.3146774 2.3849856 2.3849856 2.4408475 2.4408475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 665 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 665 128 allocate hpanel 1.3 MB dimensions 665 128 allocate spanelus 1.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3675.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 2178.368 Mflops Seclr4(Backtransform (CPU)) : 0.040 906.561 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16667 0.25000 0.25000 80 MATRIX SIZE 665 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4627297 -4.4611729 -4.4600755 -4.4595775 -2.2782176 -2.2759449 -2.2724877 -2.2667526 -2.2665169 -2.2633951 -2.2585807 -2.2518902 -2.2496376 -2.2477239 -2.2470542 -2.2453094 0.0395710 0.1922316 0.2360906 0.3088939 0.3964199 0.4448275 0.4948032 0.5217116 0.5406336 0.5748889 0.5931784 0.6076367 0.6143352 0.6247876 0.6383437 0.6631580 0.6874437 0.7118885 0.7298551 0.7724970 0.7845453 0.8031189 0.8241712 0.8577779 0.8977910 0.9434240 1.0126293 1.0755965 1.0872984 1.1417049 1.1523244 1.1956542 1.2165992 1.2502695 1.3039238 1.3224358 1.3850103 1.4323421 1.4542813 1.5036182 1.5176366 1.6114156 1.6295383 1.6799944 1.6985341 1.7434514 1.7567972 1.7882295 1.8396102 1.8807425 1.9103853 1.9509297 1.9903721 2.0496287 2.0752683 2.0903481 2.1575372 2.2194918 2.2501250 2.2711187 2.3152417 2.3402225 2.3823787 2.4134093 2.4559902 2.4648112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5677.669 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 2091.773 Mflops Seclr4(Backtransform (CPU)) : 0.030 1234.553 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16667 0.25000 0.33333 81 MATRIX SIZE 668 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4624894 -4.4613592 -4.4600545 -4.4596533 -2.2779495 -2.2761200 -2.2719904 -2.2677454 -2.2663193 -2.2638330 -2.2579392 -2.2530673 -2.2491832 -2.2474948 -2.2467199 -2.2452224 0.0618833 0.1764336 0.2385699 0.2988746 0.3953545 0.4381318 0.4961083 0.5231567 0.5453064 0.5655920 0.5956733 0.6023316 0.6124155 0.6341593 0.6457983 0.6679001 0.6993632 0.7039947 0.7261655 0.7606250 0.7766694 0.7929930 0.8262632 0.8486997 0.8995117 0.9376921 1.0150431 1.0680155 1.0920399 1.1255513 1.1626027 1.1968608 1.2222187 1.2710561 1.2970320 1.3235974 1.3857872 1.4403300 1.4724751 1.5146061 1.5403424 1.6122826 1.6367500 1.6801204 1.6954527 1.7437326 1.7659431 1.8035261 1.8338319 1.8771061 1.9184316 1.9536335 1.9835647 2.0315298 2.0479333 2.1138390 2.1526572 2.2106397 2.2355916 2.2574469 2.3075677 2.3384939 2.3848903 2.3986588 2.4464051 2.4593592 2.4955608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6623.947 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 2064.607 Mflops Seclr4(Backtransform (CPU)) : 0.040 925.915 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16667 0.25000 0.41667 82 MATRIX SIZE 668 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4622086 -4.4616153 -4.4599769 -4.4597547 -2.2775513 -2.2765388 -2.2711342 -2.2688880 -2.2658805 -2.2645261 -2.2568870 -2.2543386 -2.2486706 -2.2477661 -2.2461071 -2.2453160 0.0888532 0.1494961 0.2502474 0.2835632 0.4028133 0.4282101 0.5029961 0.5216313 0.5501256 0.5568514 0.5925015 0.5980725 0.6180240 0.6412212 0.6534660 0.6686207 0.6929689 0.6986343 0.7323675 0.7508021 0.7734538 0.7839572 0.8302678 0.8409176 0.9069849 0.9292813 1.0225474 1.0548022 1.0936051 1.1097034 1.1768170 1.2011031 1.2288440 1.2736010 1.3025956 1.3419909 1.3781329 1.4323277 1.4924640 1.5275871 1.5504137 1.5953022 1.6406339 1.6611724 1.6996495 1.7552449 1.7888552 1.8121532 1.8327627 1.8768573 1.9239456 1.9460719 1.9961444 2.0228209 2.0377816 2.1350580 2.1623076 2.1860206 2.2109575 2.2406582 2.3121579 2.3377415 2.3574977 2.3802383 2.4318267 2.4611060 2.4964950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 6.9 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 674 128 allocate hpanel 1.3 MB dimensions 674 128 allocate spanelus 1.3 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 3711.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 2236.946 Mflops Seclr4(Backtransform (CPU)) : 0.030 1241.688 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16667 0.25000 0.50000 83 MATRIX SIZE 674 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4619091 -4.4619091 -4.4598691 -4.4598691 -2.2770597 -2.2770597 -2.2700608 -2.2700608 -2.2652585 -2.2652585 -2.2556451 -2.2556451 -2.2481854 -2.2481854 -2.2456187 -2.2456187 0.1188852 0.1188852 0.2662600 0.2662600 0.4152809 0.4152809 0.5134626 0.5134626 0.5532123 0.5532123 0.5925092 0.5925092 0.6313449 0.6313449 0.6659505 0.6659505 0.6896926 0.6896926 0.7428506 0.7428506 0.7763981 0.7763981 0.8348384 0.8348384 0.9181531 0.9181531 1.0376532 1.0376532 1.0982478 1.0982478 1.1899463 1.1899463 1.2526431 1.2526431 1.3292902 1.3292902 1.4022681 1.4022681 1.5149704 1.5149704 1.5693460 1.5693460 1.6500704 1.6500704 1.7260145 1.7260145 1.8108863 1.8108863 1.8610990 1.8610990 1.9226350 1.9226350 2.0095084 2.0095084 2.0945658 2.0945658 2.1790644 2.1790644 2.2118389 2.2118389 2.3232492 2.3232492 2.3607820 2.3607820 2.4429591 2.4429591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5677.669 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 2064.607 Mflops Seclr4(Backtransform (CPU)) : 0.030 1219.679 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16667 0.33333 0.25000 84 MATRIX SIZE 668 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4624895 -4.4613590 -4.4600545 -4.4596534 -2.2779502 -2.2761193 -2.2719907 -2.2677460 -2.2663181 -2.2638323 -2.2579382 -2.2530684 -2.2491811 -2.2474938 -2.2467202 -2.2452249 0.0618783 0.1763701 0.2386903 0.2989246 0.3953857 0.4385293 0.4954233 0.5261065 0.5380510 0.5667697 0.5934011 0.6052772 0.6194025 0.6319117 0.6457429 0.6684563 0.6980462 0.7040729 0.7241457 0.7593879 0.7790796 0.7935835 0.8253813 0.8482775 0.8994626 0.9369695 1.0160021 1.0685411 1.0893983 1.1259706 1.1663265 1.1938127 1.2261643 1.2689193 1.3001536 1.3274586 1.3682498 1.4412440 1.4790056 1.5247158 1.5373243 1.6057943 1.6430049 1.6814953 1.7113004 1.7216915 1.7481457 1.8107849 1.8423823 1.8805848 1.9202145 1.9482741 1.9848250 2.0400265 2.0478496 2.1078734 2.1543369 2.2107050 2.2405557 2.2556931 2.2935256 2.3400967 2.3779389 2.4186568 2.4390175 2.4467951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 7.0 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 675 128 allocate hpanel 1.3 MB dimensions 675 128 allocate spanelus 1.3 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 675 4 allocate phsc 0.0 MB dimensions 675 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5858.036 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3844.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 2000.305 Mflops Seclr4(Backtransform (CPU)) : 0.030 1260.562 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.16667 0.33333 0.33333 85 MATRIX SIZE 675 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4622801 -4.4614351 -4.4600920 -4.4597504 -2.2775924 -2.2759936 -2.2720023 -2.2687008 -2.2659988 -2.2638661 -2.2578790 -2.2541502 -2.2487758 -2.2474246 -2.2462154 -2.2450735 0.0831567 0.1780029 0.2284581 0.2859260 0.3968044 0.4354167 0.4910735 0.5232783 0.5432626 0.5610837 0.5878736 0.6002138 0.6191198 0.6387251 0.6527208 0.6788721 0.6926253 0.7057879 0.7280137 0.7571002 0.7664366 0.7843050 0.8232703 0.8361525 0.9056447 0.9376954 1.0081722 1.0526955 1.0980881 1.1248764 1.1734445 1.2074053 1.2379225 1.2641385 1.2944349 1.3320337 1.3791231 1.4407383 1.5001634 1.5345673 1.5544391 1.6275580 1.6488571 1.6707893 1.6860336 1.7388237 1.7699732 1.8049524 1.8456808 1.8808355 1.8981989 1.9564022 1.9972754 2.0183936 2.0449119 2.1134558 2.1424189 2.1871121 2.2356133 2.2499754 2.2929257 2.3227101 2.3685511 2.4098776 2.4301115 2.4609939 2.4934809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3846.163 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 2064.607 Mflops Seclr4(Backtransform (CPU)) : 0.040 925.915 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16667 0.33333 0.41667 86 MATRIX SIZE 668 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4620413 -4.4615868 -4.4600627 -4.4598643 -2.2771247 -2.2761742 -2.2715816 -2.2697549 -2.2654805 -2.2642517 -2.2573249 -2.2552866 -2.2483133 -2.2475804 -2.2456894 -2.2450842 0.1086450 0.1625412 0.2332060 0.2681347 0.4057185 0.4296320 0.4936106 0.5168759 0.5481160 0.5561712 0.5818466 0.5903154 0.6270137 0.6470760 0.6537274 0.6760856 0.6922820 0.7100625 0.7325316 0.7520956 0.7620983 0.7753184 0.8227103 0.8276779 0.9157354 0.9353764 1.0059539 1.0330521 1.1048234 1.1202807 1.1917854 1.2169225 1.2422580 1.2528506 1.2990175 1.3536128 1.3827117 1.4234879 1.5127987 1.5372785 1.5712651 1.6114354 1.6569750 1.6752011 1.6896777 1.7478902 1.7778913 1.8140303 1.8329055 1.8850501 1.9066007 1.9590346 1.9851058 2.0135931 2.0487193 2.1211925 2.1455530 2.1668167 2.2128298 2.2379597 2.2993983 2.3189743 2.3439598 2.3925620 2.4339941 2.4539894 2.4986048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 2271.068 Mflops Seclr4(Backtransform (CPU)) : 0.030 1219.679 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16667 0.33333 0.50000 87 MATRIX SIZE 668 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4617999 -4.4617999 -4.4599773 -4.4599773 -2.2766112 -2.2766112 -2.2707714 -2.2707714 -2.2648545 -2.2648545 -2.2563959 -2.2563959 -2.2478959 -2.2478959 -2.2452945 -2.2452945 0.1363911 0.1363911 0.2490709 0.2490709 0.4183592 0.4183592 0.5045803 0.5045803 0.5529058 0.5529058 0.5818882 0.5818882 0.6393593 0.6393593 0.6639149 0.6639149 0.7024507 0.7024507 0.7421769 0.7421769 0.7677055 0.7677055 0.8235041 0.8235041 0.9270831 0.9270831 1.0154807 1.0154807 1.1119101 1.1119101 1.2131812 1.2131812 1.2397154 1.2397154 1.3344942 1.3344942 1.4018113 1.4018113 1.5232284 1.5232284 1.5910536 1.5910536 1.6684293 1.6684293 1.7243177 1.7243177 1.7879968 1.7879968 1.8738042 1.8738042 1.9257432 1.9257432 1.9949891 1.9949891 2.0883748 2.0883748 2.1692033 2.1692033 2.2053366 2.2053366 2.3072673 2.3072673 2.3629719 2.3629719 2.4455611 2.4455611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 2091.773 Mflops Seclr4(Backtransform (CPU)) : 0.030 1219.679 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 0.16667 0.41667 0.25000 88 MATRIX SIZE 668 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4622088 -4.4616150 -4.4599771 -4.4597547 -2.2775527 -2.2765391 -2.2711342 -2.2688895 -2.2658791 -2.2645245 -2.2568871 -2.2543408 -2.2486660 -2.2477638 -2.2461090 -2.2453189 0.0888343 0.1494279 0.2504340 0.2836874 0.4029756 0.4287548 0.5026217 0.5263984 0.5351423 0.5552126 0.5971454 0.6030991 0.6272398 0.6452637 0.6510870 0.6644870 0.6917698 0.6950725 0.7306642 0.7489974 0.7771826 0.7861374 0.8284446 0.8396289 0.9064870 0.9279521 1.0245810 1.0555122 1.0910242 1.1101472 1.1799748 1.1943705 1.2435797 1.2770643 1.3085150 1.3189826 1.3676317 1.4437433 1.4894207 1.5364620 1.5564072 1.5911799 1.6508747 1.6667803 1.6916127 1.7290986 1.7722026 1.8216021 1.8448352 1.8828730 1.9326104 1.9469005 2.0010721 2.0228614 2.0405029 2.1066757 2.1632148 2.1965005 2.2312201 2.2430678 2.2826494 2.3415055 2.3508796 2.3860647 2.4330872 2.4526221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 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) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5677.669 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 2064.607 Mflops Seclr4(Backtransform (CPU)) : 0.040 925.915 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16667 0.41667 0.33333 89 MATRIX SIZE 668 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4620414 -4.4615867 -4.4600627 -4.4598644 -2.2771247 -2.2761748 -2.2715819 -2.2697555 -2.2654789 -2.2642517 -2.2573241 -2.2552889 -2.2483102 -2.2475785 -2.2456896 -2.2450864 0.1086214 0.1624481 0.2333943 0.2682466 0.4059058 0.4301257 0.4933260 0.5182543 0.5383677 0.5527167 0.5884808 0.5957884 0.6326408 0.6466052 0.6562958 0.6709614 0.6922206 0.7041201 0.7331610 0.7508482 0.7661420 0.7770603 0.8209049 0.8264311 0.9151359 0.9339952 1.0081026 1.0341745 1.1035948 1.1188799 1.1932450 1.2149529 1.2489212 1.2584863 1.3112723 1.3143604 1.3888809 1.4384627 1.5065441 1.5380564 1.5765222 1.6214625 1.6405981 1.6757879 1.7035291 1.7265956 1.7687307 1.8118736 1.8594362 1.8783263 1.9120980 1.9542673 1.9929597 2.0274143 2.0446049 2.0855317 2.1474671 2.1717075 2.2323696 2.2499400 2.2795535 2.3222772 2.3343012 2.3827072 2.4402316 2.4817935 2.4884504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 667 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 667 128 allocate hpanel 1.3 MB dimensions 667 128 allocate spanelus 1.3 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 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) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5652.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3828.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 2028.998 Mflops Seclr4(Backtransform (CPU)) : 0.030 1216.030 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16667 0.41667 0.41667 90 MATRIX SIZE 667 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4618651 -4.4616132 -4.4600990 -4.4599774 -2.2766346 -2.2760130 -2.2717284 -2.2706558 -2.2649729 -2.2642163 -2.2573935 -2.2562300 -2.2479467 -2.2475345 -2.2453394 -2.2450046 0.1317885 0.1686238 0.2212766 0.2484389 0.4155481 0.4323416 0.4877660 0.5061213 0.5444600 0.5536966 0.5763336 0.5835695 0.6402821 0.6526709 0.6556991 0.6676209 0.7008977 0.7190247 0.7296319 0.7532959 0.7569475 0.7681215 0.8156770 0.8177487 0.9262328 0.9391578 0.9958463 1.0129406 1.1136928 1.1241689 1.2013795 1.2275297 1.2488554 1.2578307 1.3098926 1.3408306 1.3897397 1.4184338 1.5081517 1.5222934 1.6024250 1.6272249 1.6694649 1.6859632 1.6940527 1.7367608 1.7764026 1.8057013 1.8536994 1.8845640 1.9082155 1.9596231 1.9826667 2.0194098 2.0424040 2.0743559 2.1442882 2.1652649 2.2126700 2.2303851 2.2903431 2.3153062 2.3391358 2.4008900 2.4162200 2.4549275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 662 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 662 128 allocate hpanel 1.3 MB dimensions 662 128 allocate spanelus 1.3 MB dimensions 662 128 allocate slen 0.6 MB dimensions 662 128 allocate x2 0.6 MB dimensions 662 128 allocate legendre 8.4 MB dimensions 662 13 128 allocate al,bl (row) 0.2 MB dimensions 662 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 662 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 662 4 allocate phsc 0.0 MB dimensions 662 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5526.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3743.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 2536.547 Mflops Seclr4(Backtransform (CPU)) : 0.030 1197.867 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.16667 0.41667 0.50000 91 MATRIX SIZE 662 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4617111 -4.4617111 -4.4600656 -4.4600656 -2.2761996 -2.2761996 -2.2713850 -2.2713850 -2.2644916 -2.2644916 -2.2569946 -2.2569946 -2.2476630 -2.2476630 -2.2450948 -2.2450948 0.1550464 0.1550464 0.2293065 0.2293065 0.4268016 0.4268016 0.4933899 0.4933899 0.5517800 0.5517800 0.5734800 0.5734800 0.6496813 0.6496813 0.6600483 0.6600483 0.7134028 0.7134028 0.7402374 0.7402374 0.7620083 0.7620083 0.8141627 0.8141627 0.9364012 0.9364012 0.9976601 0.9976601 1.1211768 1.1211768 1.2144357 1.2144357 1.2551084 1.2551084 1.3402186 1.3402186 1.3920694 1.3920694 1.5099579 1.5099579 1.6215721 1.6215721 1.6844336 1.6844336 1.7209881 1.7209881 1.7829055 1.7829055 1.8763713 1.8763713 1.9329676 1.9329676 1.9930624 1.9930624 2.0552799 2.0552799 2.1713822 2.1713822 2.1990159 2.1990159 2.3032251 2.3032251 2.3724329 2.3724329 2.4298079 2.4298079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 6.9 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 674 128 allocate hpanel 1.3 MB dimensions 674 128 allocate spanelus 1.3 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3827.275 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 2474.198 Mflops Seclr4(Backtransform (CPU)) : 0.030 1241.688 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.16667 0.50000 0.25000 92 MATRIX SIZE 674 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4619092 -4.4619092 -4.4598695 -4.4598695 -2.2770620 -2.2770620 -2.2700623 -2.2700623 -2.2652564 -2.2652564 -2.2556478 -2.2556478 -2.2481821 -2.2481821 -2.2456210 -2.2456210 0.1188422 0.1188422 0.2664403 0.2664403 0.4156746 0.4156746 0.5145038 0.5145038 0.5437356 0.5437356 0.6003493 0.6003493 0.6416504 0.6416504 0.6581079 0.6581079 0.6873756 0.6873756 0.7410246 0.7410246 0.7798658 0.7798658 0.8329228 0.8329228 0.9169950 0.9169950 1.0394528 1.0394528 1.0971330 1.0971330 1.1882994 1.1882994 1.2729051 1.2729051 1.3034122 1.3034122 1.4081775 1.4081775 1.5161063 1.5161063 1.5733525 1.5733525 1.6639540 1.6639540 1.7005191 1.7005191 1.8096958 1.8096958 1.8629146 1.8629146 1.9375146 1.9375146 2.0199071 2.0199071 2.0690719 2.0690719 2.1791822 2.1791822 2.2316733 2.2316733 2.3049209 2.3049209 2.3634882 2.3634882 2.4397786 2.4397786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2337.864 Mflops Seclr4(Backtransform (CPU)) : 0.040 914.759 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.16667 0.50000 0.33333 93 MATRIX SIZE 668 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4618002 -4.4618002 -4.4599774 -4.4599774 -2.2766129 -2.2766129 -2.2707725 -2.2707725 -2.2648533 -2.2648533 -2.2563975 -2.2563975 -2.2478931 -2.2478931 -2.2452986 -2.2452986 0.1363248 0.1363248 0.2492728 0.2492728 0.4188437 0.4188437 0.5047074 0.5047074 0.5431781 0.5431781 0.5919278 0.5919278 0.6475095 0.6475095 0.6582716 0.6582716 0.6969480 0.6969480 0.7429574 0.7429574 0.7708285 0.7708285 0.8212017 0.8212017 0.9256201 0.9256201 1.0179748 1.0179748 1.1103348 1.1103348 1.2085022 1.2085022 1.2593027 1.2593027 1.3085983 1.3085983 1.4173362 1.4173362 1.5173976 1.5173976 1.5980292 1.5980292 1.6694236 1.6694236 1.7106337 1.7106337 1.7904982 1.7904982 1.8774201 1.8774201 1.9290844 1.9290844 2.0181892 2.0181892 2.0548153 2.0548153 2.1600905 2.1600905 2.2360156 2.2360156 2.2988046 2.2988046 2.3485371 2.3485371 2.4608002 2.4608002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 662 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 662 128 allocate hpanel 1.3 MB dimensions 662 128 allocate spanelus 1.3 MB dimensions 662 128 allocate slen 0.6 MB dimensions 662 128 allocate x2 0.6 MB dimensions 662 128 allocate legendre 8.4 MB dimensions 662 13 128 allocate al,bl (row) 0.2 MB dimensions 662 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 662 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 662 4 allocate phsc 0.0 MB dimensions 662 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4835.292 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3868.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 2417.646 Mflops Seclr4(Backtransform (CPU)) : 0.040 898.400 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.16667 0.50000 0.41667 94 MATRIX SIZE 662 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4617113 -4.4617113 -4.4600655 -4.4600655 -2.2762002 -2.2762002 -2.2713848 -2.2713848 -2.2644928 -2.2644928 -2.2569933 -2.2569933 -2.2476608 -2.2476608 -2.2450968 -2.2450968 0.1550021 0.1550021 0.2293977 0.2293977 0.4270723 0.4270723 0.4930905 0.4930905 0.5474214 0.5474214 0.5783219 0.5783219 0.6515112 0.6515112 0.6595296 0.6595296 0.7087575 0.7087575 0.7441590 0.7441590 0.7616914 0.7616914 0.8132376 0.8132376 0.9356157 0.9356157 0.9988716 0.9988716 1.1204771 1.1204771 1.2138635 1.2138635 1.2615759 1.2615759 1.3254228 1.3254228 1.4052619 1.4052619 1.5047093 1.5047093 1.6263824 1.6263824 1.6832298 1.6832298 1.7117309 1.7117309 1.7916154 1.7916154 1.8757245 1.8757245 1.9294034 1.9294034 2.0055835 2.0055835 2.0459060 2.0459060 2.1555595 2.1555595 2.2187520 2.2187520 2.2981988 2.2981988 2.3686286 2.3686286 2.4408303 2.4408303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 660 allocate HS 6.6 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 660 128 allocate hpanel 1.3 MB dimensions 660 128 allocate spanelus 1.3 MB dimensions 660 128 allocate slen 0.6 MB dimensions 660 128 allocate x2 0.6 MB dimensions 660 128 allocate legendre 8.4 MB dimensions 660 13 128 allocate al,bl (row) 0.2 MB dimensions 660 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 660 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) 124 allocate YL 0.6 MB dimensions 15 660 4 allocate phsc 0.0 MB dimensions 660 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5476.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3593.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 2323.200 Mflops Seclr4(Backtransform (CPU)) : 0.030 1190.640 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.16667 0.50000 0.50000 95 MATRIX SIZE 660 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4616763 -4.4616763 -4.4601003 -4.4601003 -2.2760206 -2.2760206 -2.2716397 -2.2716397 -2.2643436 -2.2643436 -2.2572222 -2.2572222 -2.2475722 -2.2475722 -2.2450303 -2.2450303 0.1653923 0.1653923 0.2183302 0.2183302 0.4320507 0.4320507 0.4872834 0.4872834 0.5515844 0.5515844 0.5700750 0.5700750 0.6555708 0.6555708 0.6576788 0.6576788 0.7143685 0.7143685 0.7444112 0.7444112 0.7576524 0.7576524 0.8102979 0.8102979 0.9410708 0.9410708 0.9902140 0.9902140 1.1243003 1.1243003 1.2118959 1.2118959 1.2642053 1.2642053 1.3526168 1.3526168 1.3791278 1.3791278 1.4997667 1.4997667 1.6398496 1.6398496 1.6883130 1.6883130 1.7160228 1.7160228 1.7846731 1.7846731 1.8883079 1.8883079 1.9200702 1.9200702 2.0110653 2.0110653 2.0251630 2.0251630 2.1827230 2.1827230 2.1872427 2.1872427 2.3034044 2.3034044 2.3877200 2.3877200 2.4143983 2.4143983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 658 allocate HS 6.6 MB allocate Z 10.0 MB allocate spanel 1.3 MB dimensions 658 128 allocate hpanel 1.3 MB dimensions 658 128 allocate spanelus 1.3 MB dimensions 658 128 allocate slen 0.6 MB dimensions 658 128 allocate x2 0.6 MB dimensions 658 128 allocate legendre 8.4 MB dimensions 658 13 128 allocate al,bl (row) 0.2 MB dimensions 658 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 658 4 Time for al,bl (hamilt) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 658 4 allocate phsc 0.0 MB dimensions 658 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) : 0.3 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6330.896 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3798.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 2025.887 Mflops Seclr4(Backtransform (CPU)) : 0.040 898.400 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.25000 0.25000 0.25000 96 MATRIX SIZE 658 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4625565 -4.4612183 -4.4601382 -4.4596408 -2.2780180 -2.2758206 -2.2725705 -2.2674986 -2.2663890 -2.2631485 -2.2586663 -2.2526719 -2.2493912 -2.2471364 -2.2470154 -2.2451842 0.0556904 0.1935102 0.2327818 0.3027480 0.3866576 0.4320956 0.5130916 0.5139257 0.5362998 0.5737325 0.5893415 0.6115622 0.6130685 0.6213172 0.6485263 0.6661367 0.6940382 0.7135977 0.7219205 0.7669887 0.7796133 0.8005948 0.8158001 0.8469629 0.8986268 0.9404580 1.0147361 1.0751554 1.0761287 1.1286247 1.1567406 1.2280717 1.2300685 1.2346427 1.3190637 1.3314134 1.3924552 1.4344298 1.4653221 1.4903922 1.5250867 1.6223978 1.6380497 1.7206285 1.7244204 1.7337708 1.7623606 1.8087049 1.8202491 1.8609331 1.8864479 1.9268714 1.9886985 2.0404471 2.0746518 2.0975594 2.1442427 2.2070718 2.2608545 2.2762013 2.3127489 2.3392327 2.3898510 2.4014067 2.4321515 2.4465594 2.4939735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 669 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 669 128 allocate hpanel 1.3 MB dimensions 669 128 allocate spanelus 1.3 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3742.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 2101.181 Mflops Seclr4(Backtransform (CPU)) : 0.040 928.689 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.25000 0.25000 0.33333 97 MATRIX SIZE 669 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4623321 -4.4613416 -4.4601457 -4.4597362 -2.2777184 -2.2759366 -2.2723330 -2.2685209 -2.2660193 -2.2633585 -2.2582285 -2.2537134 -2.2489853 -2.2472219 -2.2464654 -2.2451206 0.0772849 0.1832931 0.2349699 0.2930493 0.3841334 0.4248460 0.5056891 0.5256298 0.5347825 0.5663822 0.5906405 0.6035001 0.6161304 0.6258481 0.6543640 0.6714791 0.6893838 0.7078304 0.7289008 0.7608548 0.7711340 0.7952042 0.8159479 0.8371348 0.9016792 0.9351632 1.0137054 1.0591408 1.0825070 1.1234355 1.1705676 1.2181558 1.2398080 1.2736607 1.3134986 1.3334035 1.3782970 1.4329671 1.4864782 1.5110921 1.5447830 1.6215688 1.6547360 1.6902428 1.7165712 1.7519337 1.7667906 1.8089691 1.8401057 1.8495482 1.9000529 1.9347079 1.9822481 2.0167546 2.0562580 2.1202118 2.1441058 2.2037994 2.2408839 2.2617443 2.2957076 2.3338059 2.3755846 2.3980315 2.4211553 2.4341776 2.4852738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 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) : 0.2 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 2091.773 Mflops Seclr4(Backtransform (CPU)) : 0.040 925.915 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.25000 0.25000 0.41667 98 MATRIX SIZE 668 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4620725 -4.4615452 -4.4600838 -4.4598532 -2.2773046 -2.2763102 -2.2716813 -2.2696361 -2.2654439 -2.2639670 -2.2572898 -2.2548876 -2.2484891 -2.2475588 -2.2458787 -2.2451898 0.1032372 0.1601822 0.2461427 0.2786548 0.3911823 0.4166526 0.5053385 0.5215244 0.5415859 0.5564162 0.5945295 0.5977205 0.6196028 0.6384278 0.6493340 0.6645946 0.6889158 0.7046867 0.7376914 0.7526822 0.7710242 0.7867882 0.8195923 0.8299316 0.9086738 0.9280793 1.0163138 1.0424042 1.0897693 1.1122953 1.1926954 1.2146675 1.2485092 1.2997364 1.3153853 1.3299071 1.3613272 1.4262716 1.4999331 1.5426473 1.5611620 1.6055502 1.6602098 1.6796199 1.6987535 1.7413925 1.7880368 1.8163669 1.8319558 1.8638500 1.9075757 1.9570108 1.9830129 2.0241597 2.0350594 2.1300713 2.1610741 2.1833628 2.2103784 2.2378717 2.2895992 2.3261742 2.3512170 2.3820361 2.4172774 2.4301531 2.4943401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 672 allocate HS 6.9 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 672 128 allocate hpanel 1.3 MB dimensions 672 128 allocate spanelus 1.3 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3793.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 2247.885 Mflops Seclr4(Backtransform (CPU)) : 0.030 1234.330 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.25000 0.25000 0.50000 99 MATRIX SIZE 672 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4618005 -4.4618005 -4.4599771 -4.4599771 -2.2768113 -2.2768113 -2.2707389 -2.2707389 -2.2647256 -2.2647256 -2.2561191 -2.2561191 -2.2479965 -2.2479965 -2.2454420 -2.2454420 0.1318116 0.1318116 0.2618755 0.2618755 0.4041208 0.4041208 0.5124390 0.5124390 0.5483604 0.5483604 0.5955485 0.5955485 0.6327593 0.6327593 0.6531488 0.6531488 0.6962395 0.6962395 0.7464131 0.7464131 0.7771135 0.7771135 0.8242920 0.8242920 0.9184723 0.9184723 1.0269929 1.0269929 1.0993051 1.0993051 1.2077073 1.2077073 1.2737137 1.2737137 1.3258436 1.3258436 1.3915123 1.3915123 1.5260199 1.5260199 1.5861291 1.5861291 1.6716766 1.6716766 1.7108938 1.7108938 1.8088168 1.8088168 1.8496739 1.8496739 1.9299330 1.9299330 2.0047773 2.0047773 2.0912216 2.0912216 2.1732999 2.1732999 2.2089968 2.2089968 2.3032509 2.3032509 2.3615404 2.3615404 2.4214755 2.4214755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 667 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 667 128 allocate hpanel 1.3 MB dimensions 667 128 allocate spanelus 1.3 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 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) : 0.2 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 3956.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 2055.349 Mflops Seclr4(Backtransform (CPU)) : 0.030 1230.860 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.25000 0.33333 0.33333 100 MATRIX SIZE 667 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4621297 -4.4613741 -4.4602021 -4.4598481 -2.2773871 -2.2758580 -2.2724804 -2.2695014 -2.2655085 -2.2631633 -2.2581973 -2.2545911 -2.2486237 -2.2471602 -2.2461086 -2.2450570 0.0978097 0.1855271 0.2302327 0.2826905 0.3820691 0.4180445 0.5007912 0.5246542 0.5370937 0.5632103 0.5855086 0.6014179 0.6155566 0.6252170 0.6549085 0.6703420 0.6857689 0.7123977 0.7385195 0.7595204 0.7649394 0.7928586 0.8113699 0.8269402 0.9060446 0.9325590 1.0061802 1.0409569 1.0893428 1.1278975 1.1803204 1.2389099 1.2516172 1.2796910 1.3131255 1.3402020 1.3695598 1.4260797 1.5018823 1.5301378 1.5577735 1.6362025 1.6638042 1.6765523 1.7124883 1.7396541 1.7793633 1.8189743 1.8368287 1.8597719 1.8849631 1.9532991 1.9850829 2.0041844 2.0480847 2.1217234 2.1375977 2.1977035 2.2218707 2.2509014 2.2791784 2.3277654 2.3614816 2.3818942 2.4223190 2.4306060 2.4810544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 6.9 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 674 128 allocate hpanel 1.3 MB dimensions 674 128 allocate spanelus 1.3 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 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) : 0.3 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3950.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 2120.741 Mflops Seclr4(Backtransform (CPU)) : 0.030 1256.830 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.25000 0.33333 0.41667 101 MATRIX SIZE 674 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4619032 -4.4614893 -4.4601859 -4.4599769 -2.2769639 -2.2760613 -2.2722037 -2.2705447 -2.2648370 -2.2634623 -2.2576472 -2.2556383 -2.2481831 -2.2473736 -2.2456824 -2.2451148 0.1222161 0.1723864 0.2358874 0.2677123 0.3895736 0.4126090 0.4969567 0.5138134 0.5467649 0.5575328 0.5843646 0.5923071 0.6207885 0.6326437 0.6456907 0.6562828 0.6971870 0.7199409 0.7418111 0.7541497 0.7680519 0.7846555 0.8121128 0.8203424 0.9133535 0.9292585 1.0011688 1.0220515 1.1005294 1.1237063 1.2025554 1.2393920 1.2605168 1.2868117 1.3189393 1.3418730 1.3654670 1.4108313 1.5154507 1.5487432 1.5756518 1.6249977 1.6653337 1.6805395 1.7043595 1.7460111 1.7701029 1.8070805 1.8448959 1.8692406 1.9033335 1.9530498 1.9805071 2.0200861 2.0456184 2.1261783 2.1504790 2.1701782 2.1854860 2.2278298 2.2770962 2.3148933 2.3501157 2.3757711 2.4223087 2.4293555 2.4844726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 6.9 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 674 128 allocate hpanel 1.3 MB dimensions 674 128 allocate spanelus 1.3 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3827.275 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 2236.946 Mflops Seclr4(Backtransform (CPU)) : 0.040 931.266 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.25000 0.33333 0.50000 102 MATRIX SIZE 674 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4616778 -4.4616778 -4.4600996 -4.4600996 -2.2764829 -2.2764829 -2.2714978 -2.2714978 -2.2640988 -2.2640988 -2.2567103 -2.2567103 -2.2477399 -2.2477399 -2.2453267 -2.2453267 0.1484218 0.1484218 0.2506558 0.2506558 0.4021592 0.4021592 0.5024579 0.5024579 0.5528460 0.5528460 0.5859943 0.5859943 0.6319399 0.6319399 0.6437764 0.6437764 0.7110560 0.7110560 0.7493754 0.7493754 0.7748754 0.7748754 0.8155330 0.8155330 0.9222995 0.9222995 1.0071028 1.0071028 1.1124949 1.1124949 1.2277323 1.2277323 1.2692061 1.2692061 1.3398550 1.3398550 1.3815932 1.3815932 1.5342458 1.5342458 1.6025827 1.6025827 1.6773397 1.6773397 1.7215649 1.7215649 1.7844299 1.7844299 1.8643078 1.8643078 1.9282330 1.9282330 1.9941106 1.9941106 2.1051331 2.1051331 2.1499345 2.1499345 2.1932044 2.1932044 2.2929024 2.2929024 2.3585938 2.3585938 2.4291399 2.4291399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 6.9 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 674 128 allocate hpanel 1.3 MB dimensions 674 128 allocate spanelus 1.3 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5832.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3827.275 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 2120.741 Mflops Seclr4(Backtransform (CPU)) : 0.040 942.623 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.25000 0.41667 0.33333 103 MATRIX SIZE 674 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4619033 -4.4614892 -4.4601859 -4.4599771 -2.2769643 -2.2760612 -2.2722029 -2.2705454 -2.2648378 -2.2634614 -2.2576461 -2.2556385 -2.2481811 -2.2473732 -2.2456816 -2.2451167 0.1222061 0.1723470 0.2359657 0.2677559 0.3895949 0.4126978 0.4968991 0.5148975 0.5422924 0.5556078 0.5876883 0.5963556 0.6207500 0.6318541 0.6476669 0.6544037 0.6961752 0.7179363 0.7416977 0.7545643 0.7698659 0.7863067 0.8103428 0.8196466 0.9131766 0.9287882 1.0021871 1.0226473 1.0998916 1.1226376 1.2037449 1.2384740 1.2634951 1.2918592 1.3151794 1.3319438 1.3664437 1.4190854 1.5095346 1.5486990 1.5821676 1.6298887 1.6491853 1.6894405 1.7068339 1.7385574 1.7653132 1.8140079 1.8486578 1.8737122 1.8917680 1.9605025 1.9940287 2.0144114 2.0393861 2.1129182 2.1432682 2.1646949 2.2068840 2.2434532 2.2681383 2.3164661 2.3373900 2.3667462 2.4291589 2.4537040 2.4770000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 669 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 669 128 allocate hpanel 1.3 MB dimensions 669 128 allocate spanelus 1.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5703.206 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 3629.313 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 2101.181 Mflops Seclr4(Backtransform (CPU)) : 0.030 1238.252 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.25000 0.41667 0.41667 104 MATRIX SIZE 669 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4617252 -4.4614894 -4.4602355 -4.4601041 -2.2765455 -2.2759530 -2.2724261 -2.2714414 -2.2641501 -2.2632768 -2.2576719 -2.2564785 -2.2478168 -2.2473391 -2.2454710 -2.2451399 0.1442036 0.1781121 0.2275065 0.2517264 0.3973750 0.4130724 0.4877753 0.5010886 0.5486952 0.5556928 0.5812320 0.5878089 0.6240436 0.6328525 0.6406606 0.6454520 0.7090113 0.7304042 0.7432564 0.7580198 0.7686331 0.7788783 0.8066898 0.8129380 0.9204018 0.9305518 0.9900009 1.0031915 1.1131544 1.1286093 1.2171149 1.2545792 1.2648433 1.2792608 1.3203163 1.3496917 1.3678253 1.4042773 1.5138419 1.5376091 1.6106683 1.6376157 1.6673390 1.6889894 1.7096348 1.7381059 1.7626358 1.7939279 1.8608839 1.8761632 1.8996197 1.9461987 2.0007251 2.0222564 2.0467773 2.1039691 2.1242858 2.1494395 2.1859665 2.2220049 2.2822354 2.3099244 2.3392484 2.3662353 2.4193509 2.4405320 2.4989243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 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) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 2239.081 Mflops Seclr4(Backtransform (CPU)) : 0.030 1219.679 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.25000 0.41667 0.50000 105 MATRIX SIZE 668 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4615738 -4.4615738 -4.4602031 -4.4602031 -2.2761485 -2.2761485 -2.2721401 -2.2721401 -2.2635531 -2.2635531 -2.2572368 -2.2572368 -2.2475056 -2.2475056 -2.2452694 -2.2452694 0.1658812 0.1658812 0.2350896 0.2350896 0.4081274 0.4081274 0.4890444 0.4890444 0.5540577 0.5540577 0.5806110 0.5806110 0.6312610 0.6312610 0.6384570 0.6384570 0.7227382 0.7227382 0.7546919 0.7546919 0.7707374 0.7707374 0.8083004 0.8083004 0.9278911 0.9278911 0.9900599 0.9900599 1.1241895 1.1241895 1.2384374 1.2384374 1.2691158 1.2691158 1.3478391 1.3478391 1.3786745 1.3786745 1.5218237 1.5218237 1.6305968 1.6305968 1.6864258 1.6864258 1.7251064 1.7251064 1.7705380 1.7705380 1.8723419 1.8723419 1.9206789 1.9206789 2.0079710 2.0079710 2.0809754 2.0809754 2.1333197 2.1333197 2.1916729 2.1916729 2.3038672 2.3038672 2.3479241 2.3479241 2.4259103 2.4259103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 6.9 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 674 128 allocate hpanel 1.3 MB dimensions 674 128 allocate spanelus 1.3 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 84 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3827.275 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 2551.517 Mflops Seclr4(Backtransform (CPU)) : 0.040 953.980 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.25000 0.50000 0.33333 106 MATRIX SIZE 674 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4616778 -4.4616778 -4.4600999 -4.4600999 -2.2764840 -2.2764840 -2.2714983 -2.2714983 -2.2640978 -2.2640978 -2.2567104 -2.2567104 -2.2477386 -2.2477386 -2.2453280 -2.2453280 0.1483932 0.1483932 0.2507421 0.2507421 0.4022402 0.4022402 0.5028112 0.5028112 0.5480779 0.5480779 0.5919791 0.5919791 0.6319308 0.6319308 0.6432985 0.6432985 0.7085007 0.7085007 0.7500023 0.7500023 0.7771430 0.7771430 0.8137722 0.8137722 0.9217865 0.9217865 1.0083738 1.0083738 1.1113636 1.1113636 1.2271060 1.2271060 1.2781293 1.2781293 1.3223175 1.3223175 1.3938802 1.3938802 1.5283557 1.5283557 1.6100175 1.6100175 1.6744934 1.6744934 1.7154597 1.7154597 1.7888170 1.7888170 1.8658319 1.8658319 1.9231704 1.9231704 2.0183163 2.0183163 2.0682697 2.0682697 2.1532744 2.1532744 2.2153916 2.2153916 2.2869695 2.2869695 2.3482868 2.3482868 2.4482517 2.4482517 2.4879297 2.4879297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2337.864 Mflops Seclr4(Backtransform (CPU)) : 0.040 914.759 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.25000 0.50000 0.41667 107 MATRIX SIZE 668 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4615739 -4.4615739 -4.4602029 -4.4602029 -2.2761492 -2.2761492 -2.2721400 -2.2721400 -2.2635538 -2.2635538 -2.2572361 -2.2572361 -2.2475053 -2.2475053 -2.2452708 -2.2452708 0.1658563 0.1658563 0.2351383 0.2351383 0.4081825 0.4081825 0.4890670 0.4890670 0.5514215 0.5514215 0.5841834 0.5841834 0.6293001 0.6293001 0.6399844 0.6399844 0.7207344 0.7207344 0.7562055 0.7562055 0.7715894 0.7715894 0.8072039 0.8072039 0.9275553 0.9275553 0.9907586 0.9907586 1.1235798 1.1235798 1.2387074 1.2387074 1.2722183 1.2722183 1.3360385 1.3360385 1.3898373 1.3898373 1.5174121 1.5174121 1.6380991 1.6380991 1.6803667 1.6803667 1.7191829 1.7191829 1.7792371 1.7792371 1.8687697 1.8687697 1.9198259 1.9198259 2.0279062 2.0279062 2.0575302 2.0575302 2.1291974 2.1291974 2.2061359 2.2061359 2.2977724 2.2977724 2.3469075 2.3469075 2.4353834 2.4353834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 7.0 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 676 128 allocate hpanel 1.3 MB dimensions 676 128 allocate spanelus 1.3 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5884.110 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 3634.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 2353.644 Mflops Seclr4(Backtransform (CPU)) : 0.030 1249.068 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.25000 0.50000 0.50000 108 MATRIX SIZE 676 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4615322 -4.4615322 -4.4602457 -4.4602457 -2.2760014 -2.2760014 -2.2724131 -2.2724131 -2.2633366 -2.2633366 -2.2574608 -2.2574608 -2.2474190 -2.2474190 -2.2452632 -2.2452632 0.1753469 0.1753469 0.2259124 0.2259124 0.4126816 0.4126816 0.4818963 0.4818963 0.5537093 0.5537093 0.5797220 0.5797220 0.6289568 0.6289568 0.6385246 0.6385246 0.7264569 0.7264569 0.7603359 0.7603359 0.7668123 0.7668123 0.8047807 0.8047807 0.9310891 0.9310891 0.9828569 0.9828569 1.1286855 1.1286855 1.2419468 1.2419468 1.2671983 1.2671983 1.3562645 1.3562645 1.3765053 1.3765053 1.5102822 1.5102822 1.6536126 1.6536126 1.6777523 1.6777523 1.7335995 1.7335995 1.7644793 1.7644793 1.8748927 1.8748927 1.9123047 1.9123047 2.0397268 2.0397268 2.0440743 2.0440743 2.1284397 2.1284397 2.1926006 2.1926006 2.3163163 2.3163163 2.3425274 2.3425274 2.4197324 2.4197324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 670 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 670 128 allocate hpanel 1.3 MB dimensions 670 128 allocate spanelus 1.3 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5728.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3759.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 2056.499 Mflops Seclr4(Backtransform (CPU)) : 0.040 931.467 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.33333 0.33333 0.33333 109 MATRIX SIZE 670 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4619402 -4.4613424 -4.4602956 -4.4599761 -2.2770892 -2.2757644 -2.2728547 -2.2704696 -2.2648269 -2.2626394 -2.2583474 -2.2553065 -2.2483232 -2.2470057 -2.2459917 -2.2450748 0.1172008 0.1909913 0.2291649 0.2746779 0.3775692 0.4087021 0.4969826 0.5168243 0.5421834 0.5636378 0.5794728 0.6029509 0.6073853 0.6195035 0.6468988 0.6542228 0.6949946 0.7232810 0.7526422 0.7532643 0.7720772 0.7980296 0.8001478 0.8181179 0.9085890 0.9282657 0.9978997 1.0226169 1.0958909 1.1347798 1.1881037 1.2635828 1.2715090 1.2874353 1.3183572 1.3452521 1.3484599 1.4277215 1.5067371 1.5430500 1.5738890 1.6552192 1.6679917 1.6774987 1.6989462 1.7390902 1.7879737 1.8042929 1.8086090 1.8789142 1.9158224 1.9613395 1.9798614 1.9980180 2.0412470 2.1112542 2.1209958 2.2123760 2.2138670 2.2254645 2.2591197 2.3233682 2.3398287 2.3677689 2.4207498 2.4478966 2.4689275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 7.0 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 677 128 allocate hpanel 1.3 MB dimensions 677 128 allocate spanelus 1.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3878.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 2149.186 Mflops Seclr4(Backtransform (CPU)) : 0.040 951.033 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.33333 0.33333 0.41667 110 MATRIX SIZE 677 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4617311 -4.4613908 -4.4603159 -4.4601179 -2.2766999 -2.2758863 -2.2728289 -2.2714566 -2.2640257 -2.2626716 -2.2580018 -2.2562195 -2.2479188 -2.2471533 -2.2457193 -2.2451861 0.1399681 0.1837392 0.2337819 0.2620727 0.3835952 0.4039552 0.4898717 0.5043444 0.5492018 0.5594129 0.5805439 0.5931861 0.6111750 0.6215897 0.6347094 0.6390087 0.7082991 0.7342063 0.7483594 0.7611510 0.7769506 0.7930155 0.7996378 0.8121078 0.9136841 0.9253876 0.9896927 1.0047535 1.1083878 1.1328710 1.2090322 1.2590033 1.2817436 1.3097936 1.3199911 1.3267539 1.3538900 1.4182412 1.5212120 1.5592310 1.5962205 1.6457476 1.6603201 1.6857934 1.6992646 1.7412719 1.7595113 1.7924165 1.8341920 1.8851704 1.9208067 1.9562022 1.9899721 2.0157408 2.0372517 2.1051214 2.1227601 2.1689643 2.2034403 2.2171137 2.2517635 2.3070798 2.3318894 2.3614323 2.4384695 2.4516851 2.4693499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 668 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 668 128 allocate hpanel 1.3 MB dimensions 668 128 allocate spanelus 1.3 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 84 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5677.669 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3725.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 2148.307 Mflops Seclr4(Backtransform (CPU)) : 0.030 1249.427 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.33333 0.33333 0.50000 111 MATRIX SIZE 668 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4615325 -4.4615325 -4.4602443 -4.4602443 -2.2762494 -2.2762494 -2.2722979 -2.2722979 -2.2632262 -2.2632262 -2.2571861 -2.2571861 -2.2474932 -2.2474932 -2.2454042 -2.2454042 0.1637426 0.1637426 0.2469539 0.2469539 0.3952010 0.3952010 0.4925220 0.4925220 0.5544019 0.5544019 0.5858233 0.5858233 0.6204140 0.6204140 0.6290209 0.6290209 0.7231537 0.7231537 0.7588226 0.7588226 0.7829243 0.7829243 0.8063220 0.8063220 0.9203992 0.9203992 0.9919416 0.9919416 1.1219503 1.1219503 1.2386133 1.2386133 1.2891102 1.2891102 1.3301347 1.3301347 1.3857496 1.3857496 1.5443458 1.5443458 1.6246976 1.6246976 1.6708843 1.6708843 1.7212022 1.7212022 1.7722847 1.7722847 1.8663445 1.8663445 1.9313561 1.9313561 2.0039945 2.0039945 2.0855116 2.0855116 2.1362361 2.1362361 2.1978287 2.1978287 2.2757933 2.2757934 2.3473444 2.3473444 2.4494397 2.4494397 2.4908822 2.4908822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 670 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 670 128 allocate hpanel 1.3 MB dimensions 670 128 allocate spanelus 1.3 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3759.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 2197.355 Mflops Seclr4(Backtransform (CPU)) : 0.030 1241.957 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.33333 0.41667 0.41667 112 MATRIX SIZE 670 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.4615491 -4.4613430 -4.4603974 -4.4602639 -2.2763376 -2.2757852 -2.2731773 -2.2723306 -2.2631629 -2.2622381 -2.2581017 -2.2569606 -2.2475739 -2.2470751 -2.2456797 -2.2453167 0.1602672 0.1898211 0.2300949 0.2507970 0.3886852 0.4026904 0.4786628 0.4895151 0.5544907 0.5605008 0.5782024 0.5890241 0.6055059 0.6184720 0.6221828 0.6275469 0.7220888 0.7429554 0.7570058 0.7696269 0.7802353 0.7911503 0.7959904 0.8063493 0.9171822 0.9245622 0.9772487 0.9869176 1.1219599 1.1394137 1.2208898 1.2674824 1.2839248 1.2937437 1.3188315 1.3391141 1.3652395 1.4217546 1.5263396 1.5593257 1.6219654 1.6569673 1.6698170 1.6806539 1.7028731 1.7361008 1.7481938 1.7775847 1.8405293 1.8728040 1.9369198 1.9593616 1.9901225 2.0102570 2.0485205 2.0940710 2.1129216 2.1457318 2.1932669 2.2142070 2.2571199 2.3013756 2.3213835 2.3532972 2.4465334 2.4507503 2.4824679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 670 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 670 128 allocate hpanel 1.3 MB dimensions 670 128 allocate spanelus 1.3 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3759.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2358.925 Mflops Seclr4(Backtransform (CPU)) : 0.030 1226.993 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.33333 0.41667 0.50000 113 MATRIX SIZE 670 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4614008 -4.4614008 -4.4603759 -4.4603759 -2.2759691 -2.2759691 -2.2729850 -2.2729850 -2.2624606 -2.2624606 -2.2576965 -2.2576965 -2.2472503 -2.2472503 -2.2455116 -2.2455116 0.1797311 0.1797311 0.2373262 0.2373262 0.3984150 0.3984150 0.4773794 0.4773794 0.5587975 0.5587975 0.5817198 0.5817198 0.6108389 0.6108389 0.6208978 0.6208978 0.7354739 0.7354739 0.7699681 0.7699681 0.7817458 0.7817458 0.8017336 0.8017336 0.9222984 0.9222984 0.9752950 0.9752950 1.1347180 1.1347180 1.2447013 1.2447013 1.2841551 1.2841551 1.3320413 1.3320413 1.3997094 1.3997094 1.5413585 1.5413585 1.6455489 1.6455489 1.6788864 1.6788864 1.7239121 1.7239121 1.7557331 1.7557331 1.8559526 1.8559526 1.9407191 1.9407191 2.0029346 2.0029346 2.0804950 2.0804950 2.1225414 2.1225414 2.1909360 2.1909360 2.2894763 2.2894763 2.3307853 2.3307853 2.4487441 2.4487441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 670 allocate HS 6.8 MB allocate Z 10.2 MB allocate spanel 1.3 MB dimensions 670 128 allocate hpanel 1.3 MB dimensions 670 128 allocate spanelus 1.3 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 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) 124 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 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) : 0.2 Wall Time for VxV (hns) : 0.0 82 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 3538.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2358.925 Mflops Seclr4(Backtransform (CPU)) : 0.040 920.245 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.33333 0.50000 0.41667 114 MATRIX SIZE 670 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4614007 -4.4614007 -4.4603756 -4.4603756 -2.2759681 -2.2759681 -2.2729851 -2.2729851 -2.2624614 -2.2624614 -2.2576958 -2.2576958 -2.2472496 -2.2472496 -2.2455108 -2.2455108 0.1797212 0.1797212 0.2373377 0.2373377 0.3984265 0.3984265 0.4773908 0.4773908 0.5576595 0.5576595 0.5839507 0.5839507 0.6088080 0.6088080 0.6219053 0.6219053 0.7350031 0.7350031 0.7701184 0.7701184 0.7827744 0.7827744 0.8008877 0.8008877 0.9222128 0.9222128 0.9754871 0.9754871 1.1345155 1.1345155 1.2452491 1.2452491 1.2844603 1.2844603 1.3299299 1.3299299 1.4019726 1.4019726 1.5390305 1.5390305 1.6540247 1.6540247 1.6714093 1.6714093 1.7198146 1.7198146 1.7616166 1.7616166 1.8534523 1.8534523 1.9414416 1.9414416 2.0064640 2.0064640 2.0805236 2.0805236 2.1120918 2.1120918 2.2039430 2.2039430 2.2778978 2.2778978 2.3373270 2.3373270 2.4515049 2.4515049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 660 allocate HS 6.6 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 660 128 allocate hpanel 1.3 MB dimensions 660 128 allocate spanelus 1.3 MB dimensions 660 128 allocate slen 0.6 MB dimensions 660 128 allocate x2 0.6 MB dimensions 660 128 allocate legendre 8.4 MB dimensions 660 13 128 allocate al,bl (row) 0.2 MB dimensions 660 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 660 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 660 4 allocate phsc 0.0 MB dimensions 660 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) : 0.2 Wall Time for VxV (hns) : 0.0 84 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6388.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3593.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 2288.525 Mflops Seclr4(Backtransform (CPU)) : 0.030 1219.680 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.33333 0.50000 0.50000 115 MATRIX SIZE 660 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4613423 -4.4613423 -4.4604332 -4.4604332 -2.2758151 -2.2758151 -2.2732760 -2.2732760 -2.2621274 -2.2621274 -2.2579351 -2.2579351 -2.2471338 -2.2471338 -2.2455579 -2.2455579 0.1883445 0.1883445 0.2305064 0.2305064 0.4025857 0.4025857 0.4689752 0.4689752 0.5594886 0.5594886 0.5831347 0.5831347 0.6045393 0.6045393 0.6192697 0.6192697 0.7408277 0.7408277 0.7748713 0.7748713 0.7808970 0.7808970 0.7992394 0.7992394 0.9244431 0.9244431 0.9676102 0.9676102 1.1407646 1.1407646 1.2474627 1.2474627 1.2765094 1.2765094 1.3341825 1.3341825 1.4112582 1.4112582 1.5307958 1.5307958 1.6700381 1.6700381 1.6716451 1.6716451 1.7391719 1.7391719 1.7397296 1.7397296 1.8459561 1.8459561 1.9360130 1.9360130 2.0203640 2.0203640 2.0684643 2.0684643 2.1140992 2.1140992 2.1932832 2.1932832 2.3052390 2.3052390 2.3170693 2.3170693 2.4503446 2.4503446 2.4960603 2.4960603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 673 allocate HS 6.9 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 673 128 allocate hpanel 1.3 MB dimensions 673 128 allocate spanelus 1.3 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) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 673 4 allocate phsc 0.0 MB dimensions 673 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 83 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5080.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 3810.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 2084.248 Mflops Seclr4(Backtransform (CPU)) : 0.030 1253.104 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.41667 0.41667 0.41667 116 MATRIX SIZE 673 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4613622 -4.4612211 -4.4605371 -4.4604328 -2.2760156 -2.2755849 -2.2737503 -2.2731740 -2.2621608 -2.2614346 -2.2584858 -2.2576413 -2.2472502 -2.2468705 -2.2458510 -2.2455498 0.1782595 0.1993115 0.2280982 0.2436379 0.3920201 0.4023425 0.4640182 0.4724893 0.5610583 0.5669364 0.5736147 0.5874415 0.5945395 0.6094354 0.6098818 0.6116786 0.7363695 0.7509815 0.7723470 0.7800358 0.7843412 0.7912216 0.7979200 0.8001021 0.9178189 0.9227616 0.9624072 0.9689997 1.1372660 1.1518559 1.2226293 1.2631696 1.2804837 1.2978406 1.3104144 1.3311849 1.3970016 1.4433384 1.5328765 1.5642162 1.6440336 1.6748006 1.6749876 1.6847180 1.6906487 1.7321464 1.7335761 1.7666965 1.8365092 1.8564656 1.9371570 1.9454838 1.9887110 2.0197212 2.0688577 2.0919209 2.0940804 2.1528293 2.1753308 2.2045382 2.2625492 2.2948733 2.3294351 2.3344278 2.4570569 2.4588422 2.4710800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 664 allocate HS 6.7 MB allocate Z 10.1 MB allocate spanel 1.3 MB dimensions 664 128 allocate hpanel 1.3 MB dimensions 664 128 allocate spanelus 1.3 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 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) : 0.2 number of local orbitals, nlo (hamilt) 124 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 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) : 0.3 Wall Time for VxV (hns) : 0.0 84 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5576.285 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 3777.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 2199.098 Mflops Seclr4(Backtransform (CPU)) : 0.030 1234.509 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.41667 0.41667 0.50000 117 MATRIX SIZE 664 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.4612210 -4.4612210 -4.4605545 -4.4605545 -2.2756606 -2.2756606 -2.2737522 -2.2737522 -2.2614129 -2.2614129 -2.2583114 -2.2583114 -2.2469454 -2.2469454 -2.2457773 -2.2457773 0.1945011 0.1945011 0.2330019 0.2330019 0.4009040 0.4009040 0.4593157 0.4593157 0.5656568 0.5656568 0.5802732 0.5802732 0.5977221 0.5977221 0.6067449 0.6067449 0.7483083 0.7483083 0.7810494 0.7810494 0.7871903 0.7871903 0.7995140 0.7995140 0.9214850 0.9214850 0.9577346 0.9577346 1.1515783 1.1515783 1.2360673 1.2360673 1.2882623 1.2882623 1.3211538 1.3211538 1.4337424 1.4337424 1.5449440 1.5449440 1.6661659 1.6661659 1.6828815 1.6828815 1.7150503 1.7150503 1.7467340 1.7467340 1.8419020 1.8419020 1.9206250 1.9206250 2.0205793 2.0205793 2.0899170 2.0899170 2.1110645 2.1110645 2.1823564 2.1823564 2.2910794 2.2910794 2.3274426 2.3274427 2.4549569 2.4549569 2.4892628 2.4892628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 7.0 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 676 128 allocate hpanel 1.3 MB dimensions 676 128 allocate spanelus 1.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 84 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 3744.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 2353.644 Mflops Seclr4(Backtransform (CPU)) : 0.040 959.650 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.41667 0.50000 0.50000 118 MATRIX SIZE 676 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.4611240 -4.4611240 -4.4606529 -4.4606529 -2.2754552 -2.2754552 -2.2741375 -2.2741375 -2.2608863 -2.2608863 -2.2587034 -2.2587034 -2.2467796 -2.2467796 -2.2459468 -2.2459468 0.2031049 0.2031049 0.2277318 0.2277318 0.4067293 0.4067293 0.4477622 0.4477622 0.5690483 0.5690483 0.5825133 0.5825133 0.5901185 0.5901185 0.6011775 0.6011775 0.7552308 0.7552308 0.7781068 0.7781068 0.7943442 0.7943442 0.7988798 0.7988798 0.9234692 0.9234692 0.9481187 0.9481187 1.1626698 1.1626698 1.2255516 1.2255516 1.2897591 1.2897591 1.3182921 1.3182921 1.4547188 1.4547188 1.5338069 1.5338069 1.6796616 1.6796616 1.6903483 1.6903483 1.7203576 1.7203576 1.7338494 1.7338494 1.8359052 1.8359052 1.8972296 1.8972296 2.0499133 2.0499133 2.0830888 2.0830888 2.1114029 2.1114029 2.1658832 2.1658832 2.3116147 2.3116147 2.3187035 2.3187035 2.4586455 2.4586455 2.4670414 2.4670414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 7.0 MB allocate Z 10.3 MB allocate spanel 1.3 MB dimensions 676 128 allocate hpanel 1.3 MB dimensions 676 128 allocate spanelus 1.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 124 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 84 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5884.110 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 3744.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 2387.755 Mflops Seclr4(Backtransform (CPU)) : 0.030 1279.533 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.50000 0.50000 0.50000 119 MATRIX SIZE 676 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -4.4608886 -4.4608886 -4.4608886 -4.4608886 -2.2748838 -2.2748838 -2.2748838 -2.2748838 -2.2597108 -2.2597108 -2.2597108 -2.2597108 -2.2463651 -2.2463651 -2.2463651 -2.2463651 0.2174116 0.2174116 0.2174116 0.2174116 0.4240850 0.4240850 0.4240850 0.4240850 0.5795913 0.5795913 0.5795913 0.5795913 0.5878729 0.5878729 0.5878729 0.5878729 0.7685991 0.7685991 0.7685991 0.7685991 0.8008305 0.8008305 0.8008305 0.8008305 0.9314817 0.9314817 0.9314817 0.9314817 1.1929326 1.1929326 1.1929326 1.1929326 1.3041910 1.3041910 1.3041910 1.3041910 1.5007512 1.5007512 1.5007512 1.5007512 1.7042772 1.7042772 1.7042772 1.7042772 1.7143007 1.7143007 1.7143007 1.7143007 1.8503529 1.8503529 1.8503529 1.8503529 2.0955306 2.0955306 2.0955306 2.0955306 2.1127335 2.1127335 2.1127335 2.1127335 2.3261776 2.3261776 2.3261776 2.3261776 2.4494522 2.4494522 2.4494522 2.4494522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 119 ===> TOTAL CPU TIME: 2.0 (INIT = 0.1 + K-POINTS = 1.9) > SUM OF WALL CLOCK TIMES: 0.8 (INIT = 0.3 + K-POINTS = 0.6) Maximum WALL clock time: 70.3940460681915 Maximum CPU time: 240.500000000000