LiFeAs 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 3 0.13957 0.00000 0.00000 0.00000 0.13957 0.00000 0.00000 0.00000 0.08315 7.16471 0.00000 0.00000 0.00000 7.16471 0.00000 0.00000 0.00000 12.02603 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4675 E(BOTTOM)= -3.500 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.460848E+00 0.157096E+00 0.126860E+00 0.330362E+00 0.230636E-01 3 3 3 1 0.556143E+00 0.788687E-01 -0.935676E-01 -0.322867E+00 0.152017E-01 2 2 2 2 0.163749E+00 -0.133424E+00 -0.633787E+00 -0.535205E+00 0.864958E+00 0 0 0 3 0.737293E+00 0.722457E+00 -0.605339E-01 -0.292838E+00 0.469756E-02 0 0 0 4 0.847055E+00 0.124375E+01 -0.410835E-01 -0.263582E+00 0.172070E-02 0 0 0 5 0.935671E+00 0.179868E+01 -0.312281E-01 -0.244034E+00 0.849108E-03 0 0 0 6 0.101371E+01 0.239473E+01 -0.250174E-01 -0.228933E+00 0.479633E-03 0 0 0 7 0.108480E+01 0.303197E+01 -0.207114E-01 -0.216585E+00 0.294628E-03 0 0 0 8 0.115076E+01 0.370905E+01 -0.175503E-01 -0.206161E+00 0.192042E-03 0 0 0 9 0.121269E+01 0.442434E+01 -0.151367E-01 -0.197171E+00 0.130941E-03 0 0 0 10 0.127131E+01 0.517622E+01 -0.132389E-01 -0.189297E+00 0.925297E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.420323E-01 0.699468E-01 0.650185E-01 -0.482873E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87559 3.18079 0.00000 LO COEFFICIENT: l,A,B,C 1 0.80660 4.79421 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07500 0.00000 0.99232 LO COEFFICIENT: l,A,B,C 2 0.97232 0.25122 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 52 :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.484917E+00 0.186438E+00 0.160184E+00 0.388719E+00 0.274444E-01 3 3 3 1 0.499794E+00 -0.254775E+00 -0.142897E+00 -0.364084E+00 0.214635E-01 2 2 2 2 0.588606E-01 -0.100589E+00 -0.123259E+01 -0.160467E+01 0.187290E+01 0 0 0 3 0.850695E+00 0.849188E+00 -0.627069E-01 -0.319284E+00 0.367828E-02 0 0 0 4 0.994961E+00 0.157765E+01 -0.406704E-01 -0.283952E+00 0.120959E-02 0 0 0 5 0.110640E+01 0.233944E+01 -0.303768E-01 -0.261583E+00 0.572417E-03 0 0 0 6 0.120277E+01 0.315186E+01 -0.241056E-01 -0.244701E+00 0.315979E-03 0 0 0 7 0.128971E+01 0.401707E+01 -0.198401E-01 -0.231084E+00 0.191320E-03 0 0 0 8 0.136989E+01 0.493420E+01 -0.167467E-01 -0.219690E+00 0.123500E-03 0 0 0 9 0.144487E+01 0.590157E+01 -0.144044E-01 -0.209927E+00 0.836319E-04 0 0 0 10 0.151563E+01 0.691733E+01 -0.125736E-01 -0.201413E+00 0.588042E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.279598E+00 0.600446E+00 0.977395E+00 0.349973E-01 0 3 0 2 -0.708035E+00 -0.361432E+00 0.168916E+00 0.133012E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.89389 2.70603 0.00000 LO COEFFICIENT: l,A,B,C 0 1.27241 0.00000 -2.20678 LO COEFFICIENT: l,A,B,C 1 0.88997 3.11272 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99787 0.04765 0.00000 LO COEFFICIENT: l,A,B,C 2 0.98295 0.00000 0.08171 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 = 66 :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.466707E+00 0.301424E-01 0.131421E+00 0.334342E+00 0.322964E-01 1 1 1 1 0.476958E+00 0.465742E-01 -0.149991E+00 -0.350109E+00 0.462450E-01 0 0 0 2 0.633787E+00 0.409143E+00 -0.760124E-01 -0.301521E+00 0.880830E-02 0 0 0 3 0.737329E+00 0.804333E+00 -0.514913E-01 -0.273167E+00 0.331053E-02 0 0 0 4 0.823792E+00 0.124764E+01 -0.384004E-01 -0.252376E+00 0.157414E-02 0 0 0 5 0.900518E+00 0.173746E+01 -0.302000E-01 -0.235934E+00 0.853348E-03 0 0 0 6 0.970509E+00 0.227074E+01 -0.246040E-01 -0.222415E+00 0.504918E-03 0 0 0 7 0.103540E+01 0.284465E+01 -0.205663E-01 -0.211015E+00 0.318501E-03 0 0 0 8 0.109622E+01 0.345670E+01 -0.175333E-01 -0.201220E+00 0.211085E-03 0 0 0 9 0.115369E+01 0.410478E+01 -0.151838E-01 -0.192681E+00 0.145536E-03 0 0 0 10 0.120831E+01 0.478706E+01 -0.133184E-01 -0.185147E+00 0.103651E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.222099E-01 -0.407838E-01 0.348092E-01 -0.347900E-01 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.84296 2.99355 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04746 0.00000 0.99722 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 3 = 66 CPTIME ATPAR = 0.1 R-MT= 2.4100000 2.1400000 2.5000000 FRACTIONAL VOLUME WITHIN MT= 0.0949774 0.0664983 0.1060203 ONE/UNIT CELL VOLUME= 0.161987080E-02 LATTICE CONSTANTS ARE: 7.16471 7.16471 12.02603 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.06568 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= 0.02751 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= 0.02751 K= -1 0 0 IND= 4 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 3. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 4. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 -1 IND= 8 1. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.01252 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.01252 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.01252 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.01252 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.01252 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.01252 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.01252 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.01252 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.02245 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.02245 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.01145 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.01145 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.01145 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.01145 K= -1 -1 -1 IND= 8 1. WAVE= 1 1 1 TAUP= 1.00000 WARPING= 0.00514 2. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= 0.00514 3. WAVE= 1 -1 -1 TAUP= -1.00000 WARPING= -0.00514 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= 0.00514 5. WAVE= 1 -1 1 TAUP= -1.00000 WARPING= -0.00514 6. WAVE= -1 1 1 TAUP= -1.00000 WARPING= -0.00514 7. WAVE= -1 1 -1 TAUP= -1.00000 WARPING= -0.00514 8. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= 0.00514 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= 0.00331 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= 0.00331 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= 0.00331 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= 0.00331 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= -0.00331 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= -0.00331 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= -0.00331 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= -0.00331 K= 0 0 -3 IND= 2 Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7092.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4052.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 597 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4689380 -3.4689380 -3.4607407 -3.4607407 -3.4585287 -3.4566387 -2.9969544 -2.9965826 -2.2003150 -2.2002617 -2.1998419 -2.1996889 -2.1984888 -2.1984888 -2.1983573 -2.1983573 -2.1973636 -2.1973265 -0.4955351 -0.4023406 0.0011883 0.1326712 0.1794118 0.1794118 0.2430186 0.2523406 0.2523406 0.3258776 0.3562316 0.4122155 0.4122155 0.4255259 0.4740813 0.4769396 0.5992773 0.5992773 0.6129043 0.7582869 0.7764119 0.8267039 0.8267039 0.8285258 0.9278392 1.0831533 1.1342773 1.1342773 1.1662483 1.2005317 1.2167925 1.2167925 1.3280595 1.3715563 1.5023786 1.5053276 1.5053276 1.6298333 1.6298333 1.6602366 1.7200927 1.7200927 1.7579293 1.7819684 1.8200796 1.9567628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7092.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3546.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.09091 2 MATRIX SIZE 597 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4689372 -3.4689372 -3.4607406 -3.4607406 -3.4585287 -3.4566407 -2.9969539 -2.9965830 -2.2003180 -2.2002473 -2.1998410 -2.1996875 -2.1984769 -2.1984769 -2.1983524 -2.1983524 -2.1973980 -2.1973222 -0.4946221 -0.4041313 0.0051661 0.1315101 0.1784821 0.1784821 0.2430210 0.2539858 0.2539858 0.3258540 0.3564512 0.4128165 0.4128165 0.4255260 0.4655305 0.4740824 0.5936591 0.5936591 0.6236680 0.7576655 0.7723796 0.8307252 0.8355999 0.8355999 0.9263641 1.0798213 1.1330815 1.1330815 1.1731921 1.2052536 1.2103914 1.2103914 1.3249654 1.3751295 1.5163817 1.5163817 1.5180961 1.5880595 1.5880595 1.6598218 1.7304309 1.7694923 1.7694923 1.7796953 1.8219860 1.9170778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 588 allocate HS 2.6 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 588 128 allocate hpanel 0.6 MB dimensions 588 128 allocate spanelus 0.6 MB dimensions 588 128 allocate slen 0.6 MB dimensions 588 128 allocate x2 0.6 MB dimensions 588 128 allocate legendre 7.5 MB dimensions 588 13 128 allocate al,bl (row) 0.2 MB dimensions 588 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 588 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6776.582 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10164.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3872.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 553.190 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.18182 3 MATRIX SIZE 588 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4689368 -3.4689368 -3.4607404 -3.4607404 -3.4585264 -3.4566409 -2.9969526 -2.9965842 -2.2003234 -2.2002341 -2.1998352 -2.1996798 -2.1984474 -2.1984474 -2.1983435 -2.1983435 -2.1973779 -2.1972811 -0.4920101 -0.4090531 0.0165030 0.1278314 0.1761437 0.1761437 0.2430273 0.2582592 0.2582592 0.3258099 0.3571400 0.4145802 0.4145802 0.4255218 0.4399631 0.4740867 0.5795898 0.5795898 0.6478387 0.7556794 0.7630351 0.8352878 0.8596267 0.8596267 0.9240074 1.0643985 1.1245257 1.1245257 1.1930005 1.2000547 1.2000547 1.2275967 1.3182981 1.3830846 1.5112243 1.5112243 1.5590319 1.5635280 1.5635280 1.6576370 1.6706311 1.7690567 1.8274539 1.8466097 1.8495000 1.8495000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 616 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7791.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3895.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.27273 4 MATRIX SIZE 616 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4689399 -3.4689399 -3.4607411 -3.4607411 -3.4585290 -3.4566445 -2.9969509 -2.9965859 -2.2003492 -2.2002607 -2.1998377 -2.1997589 -2.1985183 -2.1985183 -2.1984119 -2.1984119 -2.1973984 -2.1973290 -0.4881362 -0.4158602 0.0335296 0.1210921 0.1733531 0.1733531 0.2430253 0.2636147 0.2636147 0.3257332 0.3580417 0.4121312 0.4172813 0.4172813 0.4255130 0.4740431 0.5625842 0.5625842 0.6749761 0.7519469 0.7526898 0.8395620 0.8936829 0.8936829 0.9246961 1.0365143 1.1000508 1.1000508 1.2007032 1.2007032 1.2226071 1.2724304 1.3114937 1.3915674 1.4571083 1.4571083 1.6039627 1.6043529 1.6070869 1.6070869 1.6549963 1.7337748 1.8037903 1.8354691 1.9196755 1.9196755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7640.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3820.349 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.36364 5 MATRIX SIZE 612 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4689401 -3.4689401 -3.4607423 -3.4607423 -3.4585270 -3.4566448 -2.9969494 -2.9965874 -2.2003546 -2.2002490 -2.1998709 -2.1997853 -2.1984740 -2.1984740 -2.1983921 -2.1983921 -2.1973487 -2.1973265 -0.4839197 -0.4226846 0.0537565 0.1106381 0.1710339 0.1710339 0.2430112 0.2683692 0.2683692 0.3257017 0.3588893 0.3894462 0.4203480 0.4203480 0.4255087 0.4740404 0.5477230 0.5477230 0.6997479 0.7443347 0.7458202 0.8425220 0.9315161 0.9335628 0.9335628 1.0045202 1.0631807 1.0631807 1.2116216 1.2116216 1.2561935 1.3063161 1.3337997 1.3983005 1.4103775 1.4103775 1.5450262 1.5751786 1.6610057 1.6610057 1.6973598 1.7030929 1.7936468 1.8440685 1.9047649 1.9047649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7640.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3820.349 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.45455 6 MATRIX SIZE 612 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4689403 -3.4689403 -3.4607424 -3.4607424 -3.4585272 -3.4566450 -2.9969485 -2.9965883 -2.2003606 -2.2002423 -2.1998698 -2.1997905 -2.1984779 -2.1984779 -2.1983974 -2.1983974 -2.1973472 -2.1973293 -0.4809604 -0.4271580 0.0735371 0.0968245 0.1697416 0.1697416 0.2430136 0.2711330 0.2711330 0.3257075 0.3593982 0.3767348 0.4224952 0.4224952 0.4255068 0.4740391 0.5389946 0.5389946 0.7190971 0.7367646 0.7397377 0.8439886 0.9447604 0.9760821 0.9760821 0.9766443 1.0213504 1.0213504 1.2225323 1.2225323 1.2818709 1.3035682 1.3819839 1.3819839 1.4011480 1.4019718 1.5059470 1.5062915 1.6945830 1.7086419 1.7086419 1.7473218 1.7959871 1.8499170 1.8549990 1.8549990 1.9390771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.00000 7 MATRIX SIZE 601 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4688793 -3.4688735 -3.4608073 -3.4608016 -3.4585140 -3.4566519 -2.9969504 -2.9965842 -2.2003269 -2.2002526 -2.1998338 -2.1997325 -2.1984891 -2.1984720 -2.1983548 -2.1983543 -2.1973566 -2.1973442 -0.4940461 -0.4018593 0.0031290 0.1331939 0.1760238 0.1801512 0.2440868 0.2441193 0.2522620 0.3264445 0.3578645 0.4042937 0.4112499 0.4242255 0.4737520 0.4838981 0.5735375 0.5992931 0.6343721 0.7542501 0.7854969 0.8249341 0.8306382 0.8403376 0.9289723 1.0857235 1.1133805 1.1286435 1.1791980 1.1949829 1.1970668 1.2091425 1.3511049 1.3940860 1.4966906 1.4995572 1.5043173 1.6340741 1.6369916 1.6424279 1.7083702 1.7115162 1.7887692 1.8056288 1.8479469 1.9625895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.09091 8 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4688808 -3.4688729 -3.4608073 -3.4608015 -3.4585141 -3.4566555 -2.9969499 -2.9965847 -2.2003283 -2.2002484 -2.1998323 -2.1997449 -2.1984869 -2.1984591 -2.1983701 -2.1983511 -2.1973822 -2.1973217 -0.4931381 -0.4036252 0.0070312 0.1319948 0.1750897 0.1792363 0.2441084 0.2458392 0.2538729 0.3263653 0.3580583 0.4042522 0.4118207 0.4242239 0.4727139 0.4738130 0.5742994 0.5938381 0.6386084 0.7550180 0.7825558 0.8320356 0.8392351 0.8418143 0.9285184 1.0809783 1.1136784 1.1293368 1.1774429 1.1873739 1.1889762 1.2262838 1.3524193 1.3914764 1.4991791 1.5093471 1.5231481 1.5827957 1.5918610 1.6717241 1.7212024 1.7585885 1.7839521 1.8022516 1.8513961 1.9238626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.18182 9 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4688798 -3.4688735 -3.4608075 -3.4608018 -3.4585121 -3.4566562 -2.9969486 -2.9965859 -2.2003254 -2.2002418 -2.1998302 -2.1997762 -2.1984706 -2.1984595 -2.1983892 -2.1983750 -2.1973742 -2.1973040 -0.4905405 -0.4084811 0.0181514 0.1282079 0.1728276 0.1769319 0.2440894 0.2503805 0.2580392 0.3261454 0.3586769 0.4033875 0.4134781 0.4242172 0.4495098 0.4740205 0.5674685 0.5800960 0.6549120 0.7554327 0.7752791 0.8449723 0.8513099 0.8625066 0.9296796 1.0622415 1.1103379 1.1206090 1.1725251 1.1748243 1.2086837 1.2479607 1.3525813 1.3875955 1.4992837 1.5228808 1.5262370 1.5485149 1.5880048 1.6751865 1.6843439 1.7727581 1.8236600 1.8345599 1.8685308 1.8710703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.27273 10 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4688803 -3.4688739 -3.4608066 -3.4608011 -3.4585121 -3.4566574 -2.9969469 -2.9965875 -2.2003338 -2.2002253 -2.1998234 -2.1997615 -2.1984755 -2.1984674 -2.1983997 -2.1983984 -2.1973509 -2.1973012 -0.4866871 -0.4152034 0.0348496 0.1213212 0.1702679 0.1741981 0.2440917 0.2560639 0.2632480 0.3257624 0.3595112 0.3979652 0.4160037 0.4242097 0.4299267 0.4744006 0.5531881 0.5633710 0.6789156 0.7534257 0.7668491 0.8480559 0.8757154 0.8955443 0.9386028 1.0303880 1.0916073 1.0988082 1.1680571 1.1868244 1.2361864 1.2849349 1.3489925 1.3819401 1.4484918 1.4829583 1.5625743 1.5909659 1.6208603 1.6359988 1.6620721 1.7438022 1.8086490 1.8440688 1.9121019 1.9143587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7528.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3764.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 593.410 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.36364 11 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4688808 -3.4688757 -3.4608072 -3.4608007 -3.4585127 -3.4566584 -2.9969454 -2.9965890 -2.2003465 -2.2002420 -2.1998225 -2.1997744 -2.1984886 -2.1984724 -2.1984114 -2.1984027 -2.1973444 -2.1973179 -0.4824923 -0.4219524 0.0546722 0.1107712 0.1682402 0.1719089 0.2440923 0.2610985 0.2678545 0.3252739 0.3603479 0.3852370 0.4187914 0.4231480 0.4241995 0.4749217 0.5392495 0.5485936 0.7027687 0.7486838 0.7596296 0.8502143 0.8974544 0.9342136 0.9609864 0.9955839 1.0577869 1.0686376 1.1758359 1.2020565 1.2614633 1.3407477 1.3447947 1.3675197 1.4124055 1.4579330 1.5572101 1.5796598 1.6298374 1.6434428 1.6978698 1.7292380 1.8015022 1.8293700 1.8858551 1.9177342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.010 592.826 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.45455 12 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4688804 -3.4688758 -3.4608066 -3.4608003 -3.4585121 -3.4566585 -2.9969445 -2.9965898 -2.2003498 -2.2002101 -2.1998093 -2.1997713 -2.1984755 -2.1984624 -2.1984011 -2.1983953 -2.1973364 -2.1973088 -0.4795464 -0.4263810 0.0740580 0.0970415 0.1671581 0.1706351 0.2440966 0.2640313 0.2705307 0.3248775 0.3609699 0.3753685 0.4207186 0.4225182 0.4241800 0.4753773 0.5308856 0.5398294 0.7211166 0.7417345 0.7551029 0.8512854 0.9142389 0.9683023 0.9755867 0.9936853 1.0177479 1.0335880 1.1843215 1.2155158 1.2723700 1.3428871 1.3518171 1.3912760 1.4147827 1.4501248 1.5114238 1.5179426 1.6564025 1.6929760 1.7361845 1.7390408 1.7907229 1.8088492 1.8318996 1.9169301 1.9789122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7021.496 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7021.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3510.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.00000 13 MATRIX SIZE 595 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4687057 -3.4686825 -3.4610023 -3.4609809 -3.4584695 -3.4566931 -2.9969385 -2.9965892 -2.2002884 -2.2001922 -2.1998104 -2.1997681 -2.1984783 -2.1984636 -2.1983682 -2.1983534 -2.1973296 -2.1972988 -0.4896403 -0.4005186 0.0088889 0.1342327 0.1662655 0.1823268 0.2229533 0.2474481 0.2519358 0.3280880 0.3601848 0.3905166 0.4081853 0.4203332 0.4732917 0.4945860 0.5415212 0.5992005 0.6560890 0.7390046 0.8149716 0.8252459 0.8421606 0.8711871 0.9326554 1.0691296 1.0891580 1.1165081 1.1501388 1.1844647 1.1879628 1.2175087 1.3919534 1.4402016 1.4827998 1.4901525 1.5064810 1.5941686 1.6488877 1.6592296 1.6960197 1.7468311 1.8055975 1.8742290 1.9057867 1.9802619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.09091 14 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4687056 -3.4686825 -3.4610028 -3.4609810 -3.4584698 -3.4566955 -2.9969381 -2.9965897 -2.2003065 -2.2001913 -2.1998115 -2.1997779 -2.1984861 -2.1984632 -2.1983849 -2.1983697 -2.1973455 -2.1973205 -0.4887482 -0.4022086 0.0125470 0.1329012 0.1653973 0.1814591 0.2249823 0.2473810 0.2534628 0.3277674 0.3603833 0.3900875 0.4086646 0.4203248 0.4735572 0.4823390 0.5462522 0.5942119 0.6557568 0.7440607 0.8132360 0.8290869 0.8498046 0.8717198 0.9337118 1.0713548 1.0821341 1.1207876 1.1425367 1.1467237 1.2247102 1.2296108 1.3964410 1.4309407 1.4790603 1.4926051 1.5205180 1.5649306 1.6118821 1.6869463 1.7433662 1.7530086 1.8021477 1.8532037 1.9043159 1.9435157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.18182 15 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4687068 -3.4686828 -3.4610035 -3.4609811 -3.4584679 -3.4566976 -2.9969369 -2.9965908 -2.2003270 -2.2002090 -2.1998237 -2.1997911 -2.1984926 -2.1984590 -2.1984082 -2.1983814 -2.1973661 -2.1973142 -0.4861961 -0.4068649 0.0229616 0.1286875 0.1635476 0.1792735 0.2301643 0.2473078 0.2573254 0.3267962 0.3610028 0.3884624 0.4100371 0.4203006 0.4599259 0.4743811 0.5455846 0.5814425 0.6630893 0.7522962 0.8084671 0.8397367 0.8705888 0.8729984 0.9393045 1.0552942 1.0759962 1.1108698 1.1245577 1.1473167 1.2425415 1.2680868 1.3961582 1.4190679 1.4687433 1.5001043 1.5129879 1.5686814 1.5895521 1.7126089 1.7195303 1.7850673 1.8264358 1.8393334 1.8918687 1.8979197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 590.865 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.27273 16 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4687065 -3.4686828 -3.4610033 -3.4609804 -3.4584677 -3.4566975 -2.9969353 -2.9965923 -2.2003281 -2.2002036 -2.1998202 -2.1997914 -2.1984691 -2.1984662 -2.1984038 -2.1983822 -2.1973451 -2.1973084 -0.4824084 -0.4133307 0.0385705 0.1212154 0.1619344 0.1766748 0.2365676 0.2472816 0.2620917 0.3251224 0.3620309 0.3846183 0.4120622 0.4202717 0.4400852 0.4758188 0.5345973 0.5655277 0.6819176 0.7564818 0.8026717 0.8517356 0.8748501 0.9001103 0.9536730 1.0162297 1.0701865 1.0963264 1.1136241 1.1669524 1.2602925 1.3073661 1.3689284 1.4228707 1.4371899 1.5217386 1.5222713 1.5672083 1.6307446 1.6692619 1.6848090 1.7610252 1.8321607 1.8454186 1.9007858 1.9027134 1.9959016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.36364 17 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4687069 -3.4686830 -3.4610034 -3.4609804 -3.4584686 -3.4566985 -2.9969339 -2.9965937 -2.2003328 -2.2001973 -2.1998175 -2.1997993 -2.1984748 -2.1984450 -2.1984151 -2.1983913 -2.1973436 -2.1973094 -0.4782820 -0.4198470 0.0570652 0.1103373 0.1610298 0.1744905 0.2422248 0.2472748 0.2662731 0.3229866 0.3635347 0.3781768 0.4141818 0.4202351 0.4280184 0.4777136 0.5218249 0.5510759 0.7045268 0.7559206 0.7976635 0.8591892 0.8785671 0.9343662 0.9683816 0.9889060 1.0432762 1.0798221 1.1218253 1.1845325 1.2623859 1.3365655 1.3577992 1.4248596 1.4296193 1.5169933 1.5549895 1.6030993 1.6067429 1.6115064 1.6938868 1.7428753 1.7894733 1.8339093 1.8689469 1.9505369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7491.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3745.929 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.45455 18 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4687065 -3.4686847 -3.4610034 -3.4609803 -3.4584685 -3.4566992 -2.9969330 -2.9965946 -2.2003305 -2.2002035 -2.1998183 -2.1998085 -2.1984745 -2.1984744 -2.1984237 -2.1984060 -2.1973451 -2.1973048 -0.4753805 -0.4241385 0.0751837 0.0968635 0.1606930 0.1732681 0.2455293 0.2472731 0.2686900 0.3213114 0.3657109 0.3718833 0.4155777 0.4202048 0.4232971 0.4792898 0.5139160 0.5422558 0.7218069 0.7524248 0.7946221 0.8616290 0.8838975 0.9509021 0.9699297 1.0072902 1.0095523 1.0609887 1.1318233 1.1988711 1.2500714 1.3146133 1.4140280 1.4246781 1.4489606 1.5150196 1.5264994 1.5491309 1.6117656 1.6552373 1.7065383 1.7322810 1.7573232 1.8026395 1.8609027 1.9808187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7528.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3764.442 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.00000 19 MATRIX SIZE 609 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4684218 -3.4683730 -3.4613221 -3.4612743 -3.4583980 -3.4567624 -2.9969196 -2.9965977 -2.2002913 -2.2001874 -2.1998219 -2.1998148 -2.1985068 -2.1984820 -2.1984403 -2.1984022 -2.1973373 -2.1973121 -0.4825073 -0.3986344 0.0182613 0.1334586 0.1513799 0.1858288 0.1971329 0.2510928 0.2529794 0.3306273 0.3578010 0.3818305 0.4026097 0.4138599 0.4740237 0.4984704 0.5120443 0.5985848 0.6744026 0.7213645 0.8201120 0.8605069 0.8712289 0.9067528 0.9413646 1.0209794 1.0893842 1.1012714 1.1086250 1.1616282 1.1622582 1.2703662 1.3861771 1.4779153 1.4890229 1.5089646 1.5141639 1.5550007 1.6731634 1.6972452 1.6974491 1.7996118 1.8258712 1.9407883 1.9685715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.09091 20 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4684209 -3.4683717 -3.4613218 -3.4612740 -3.4583976 -3.4567628 -2.9969192 -2.9965981 -2.2002775 -2.2001806 -2.1998197 -2.1997935 -2.1985018 -2.1984586 -2.1984199 -2.1983803 -2.1973426 -2.1973151 -0.4816443 -0.4001955 0.0214362 0.1318561 0.1508061 0.1850409 0.1994951 0.2518713 0.2534594 0.3297685 0.3581659 0.3815160 0.4029628 0.4138477 0.4745908 0.4822910 0.5236893 0.5943043 0.6658442 0.7331065 0.8208468 0.8662379 0.8704438 0.9084130 0.9418594 1.0250200 1.0829380 1.0942909 1.1117054 1.1176190 1.2161929 1.2753204 1.3938330 1.4635515 1.4764400 1.5134455 1.5252013 1.5348398 1.6527243 1.7065849 1.7614742 1.7914772 1.8211602 1.9091189 1.9424935 1.9747467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7056.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4032.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.18182 21 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4684201 -3.4683716 -3.4613214 -3.4612734 -3.4583947 -3.4567639 -2.9969181 -2.9965991 -2.2002687 -2.2001792 -2.1998176 -2.1997844 -2.1984790 -2.1984546 -2.1983977 -2.1983688 -2.1973286 -2.1972904 -0.4791751 -0.4045103 0.0304469 0.1266142 0.1504311 0.1830456 0.2052946 0.2524115 0.2561648 0.3272772 0.3592072 0.3804963 0.4039448 0.4138074 0.4615920 0.4763019 0.5282985 0.5830651 0.6614539 0.7498366 0.8216176 0.8694576 0.8818180 0.9117077 0.9454124 1.0365699 1.0475422 1.0762247 1.1015701 1.1286537 1.2695028 1.2836144 1.4009113 1.4498267 1.4581336 1.4922135 1.5115357 1.5738052 1.6297155 1.7491906 1.7653287 1.7992911 1.8359602 1.8653897 1.8810982 1.9313977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3582.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.27273 22 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4684208 -3.4683716 -3.4613217 -3.4612738 -3.4583956 -3.4567644 -2.9969166 -2.9966006 -2.2002687 -2.2001811 -2.1998262 -2.1997987 -2.1984949 -2.1984621 -2.1984137 -2.1983779 -2.1973339 -2.1972982 -0.4755101 -0.4105357 0.0438755 0.1178858 0.1513882 0.1806564 0.2121766 0.2525229 0.2600742 0.3234543 0.3607479 0.3786096 0.4053167 0.4137473 0.4442822 0.4791471 0.5195496 0.5685285 0.6741395 0.7596128 0.8206303 0.8663644 0.9037626 0.9144774 0.9530634 1.0145501 1.0449863 1.0615265 1.0947485 1.1505267 1.2774006 1.3208748 1.3684216 1.4480747 1.4820080 1.4931400 1.5092763 1.6124456 1.6205460 1.7119681 1.7275493 1.7644424 1.8093830 1.8754273 1.9051504 1.9141890 1.9908010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.36364 23 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4684217 -3.4683718 -3.4613219 -3.4612738 -3.4583965 -3.4567646 -2.9969153 -2.9966018 -2.2002720 -2.2001808 -2.1998313 -2.1998032 -2.1984832 -2.1984388 -2.1984252 -2.1983899 -2.1973309 -2.1973029 -0.4715125 -0.4166472 0.0597228 0.1065562 0.1530518 0.1786396 0.2181228 0.2525690 0.2635550 0.3192315 0.3626101 0.3759767 0.4066843 0.4136974 0.4324517 0.4827490 0.5066955 0.5547827 0.6969858 0.7616164 0.8195193 0.8557016 0.9185805 0.9286548 0.9503176 1.0096229 1.0210760 1.0801288 1.0904065 1.1682209 1.2509761 1.3259852 1.3760410 1.4693798 1.5062279 1.5231986 1.5269278 1.6031740 1.6191074 1.6612320 1.6860982 1.7388855 1.7398569 1.8649281 1.9000808 1.9859805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.45455 24 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4684216 -3.4683717 -3.4613217 -3.4612737 -3.4583965 -3.4567649 -2.9969145 -2.9966026 -2.2002735 -2.2001745 -2.1998235 -2.1998043 -2.1984712 -2.1984396 -2.1984305 -2.1983993 -2.1973306 -2.1973026 -0.4686960 -0.4206964 0.0754540 0.0936654 0.1543036 0.1775101 0.2215646 0.2525915 0.2655663 0.3163232 0.3642359 0.3736419 0.4075506 0.4136832 0.4266666 0.4856716 0.4983687 0.5460457 0.7178998 0.7576335 0.8207146 0.8423514 0.9254542 0.9381059 0.9520174 0.9966340 1.0213851 1.0880088 1.0967412 1.1798952 1.2244535 1.2974770 1.4373672 1.4907676 1.5052870 1.5483388 1.5627796 1.5659630 1.6057722 1.6292513 1.6662915 1.6782655 1.7559651 1.8258128 1.9123849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3727.476 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.00000 25 MATRIX SIZE 607 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4680321 -3.4679516 -3.4617511 -3.4616731 -3.4583003 -3.4568532 -2.9968946 -2.9966099 -2.2002335 -2.2001671 -2.1998442 -2.1998388 -2.1985350 -2.1984852 -2.1984594 -2.1983807 -2.1973315 -2.1972753 -0.4729744 -0.3967285 0.0308015 0.1248291 0.1333524 0.1775185 0.1905079 0.2493987 0.2606752 0.3337870 0.3502334 0.3790928 0.3942578 0.4050470 0.4774114 0.4872048 0.4926523 0.5967520 0.6910633 0.7105760 0.8217066 0.8845380 0.9249677 0.9353089 0.9582841 0.9765867 1.0548445 1.0853945 1.1195639 1.1365387 1.1372604 1.3211831 1.3420489 1.4777319 1.4813153 1.5340996 1.5609950 1.5777830 1.7003997 1.7156660 1.7488933 1.8432711 1.8529139 1.9837981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7528.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3764.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 584.138 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.09091 26 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4680321 -3.4679514 -3.4617520 -3.4616733 -3.4583006 -3.4568541 -2.9968943 -2.9966103 -2.2002481 -2.2001625 -2.1998498 -2.1998282 -2.1985203 -2.1984694 -2.1984628 -2.1984112 -2.1973372 -2.1972947 -0.4721588 -0.3981075 0.0330607 0.1232359 0.1334203 0.1798938 0.1898155 0.2503798 0.2606910 0.3319064 0.3512283 0.3789347 0.3944695 0.4050128 0.4709674 0.4782834 0.5078873 0.5933334 0.6703463 0.7310084 0.8216570 0.8860739 0.9210889 0.9433465 0.9529733 0.9840003 1.0485084 1.0857813 1.0925158 1.1206726 1.1923436 1.3193149 1.3517333 1.4645391 1.5007370 1.5046565 1.5443155 1.5842715 1.7075645 1.7318380 1.7825260 1.8277661 1.8473547 1.9297133 1.9538965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.18182 27 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4680330 -3.4679509 -3.4617517 -3.4616725 -3.4582981 -3.4568556 -2.9968933 -2.9966112 -2.2002340 -2.2001736 -2.1998433 -2.1998178 -2.1985134 -2.1984681 -2.1984491 -2.1983940 -2.1973432 -2.1973058 -0.4698239 -0.4019348 0.0394386 0.1169046 0.1363894 0.1854460 0.1880589 0.2529036 0.2607460 0.3272856 0.3532526 0.3784915 0.3950647 0.4049433 0.4550049 0.4808949 0.5174651 0.5840956 0.6533352 0.7511953 0.8196721 0.8910950 0.9197439 0.9378626 0.9562905 1.0042230 1.0323092 1.0545713 1.1037250 1.1194846 1.2518213 1.3086595 1.3762976 1.4515053 1.4676354 1.4910958 1.5558652 1.5886888 1.7008448 1.7781916 1.7966331 1.8180206 1.8281642 1.8713038 1.9073352 1.9775909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.27273 28 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4680317 -3.4679504 -3.4617517 -3.4616725 -3.4582982 -3.4568551 -2.9968920 -2.9966124 -2.2002347 -2.2001708 -2.1998313 -2.1998051 -2.1984933 -2.1984534 -2.1984325 -2.1983811 -2.1973377 -2.1972974 -0.4663575 -0.4073193 0.0488929 0.1073149 0.1421529 0.1859494 0.1916016 0.2560021 0.2608266 0.3214404 0.3550260 0.3778887 0.3958711 0.4048780 0.4435268 0.4851183 0.5125082 0.5715746 0.6571459 0.7614957 0.8130771 0.9000450 0.9017950 0.9363409 0.9708336 1.0084318 1.0359261 1.0427335 1.0989403 1.1383220 1.2737931 1.3201926 1.3743064 1.4343748 1.4782459 1.4944822 1.5854961 1.5895166 1.6961739 1.7422223 1.7514470 1.7654168 1.7945508 1.9134296 1.9372697 1.9429538 1.9928625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.36364 29 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4680325 -3.4679505 -3.4617519 -3.4616725 -3.4582988 -3.4568554 -2.9968908 -2.9966135 -2.2002327 -2.2001636 -2.1998330 -2.1998080 -2.1985013 -2.1984442 -2.1984296 -2.1983877 -2.1973236 -2.1972925 -0.4625727 -0.4128320 0.0601519 0.0962753 0.1484931 0.1841563 0.1965294 0.2586228 0.2609686 0.3158791 0.3559967 0.3773902 0.3966385 0.4048795 0.4370695 0.4902791 0.4990358 0.5590945 0.6787030 0.7602753 0.8033045 0.8761390 0.9123776 0.9440572 0.9844007 0.9862526 1.0441262 1.0682385 1.0978386 1.1561473 1.2359616 1.3266549 1.3822902 1.4778669 1.4929816 1.5295594 1.5869010 1.5883524 1.6866013 1.6904906 1.6995499 1.7055843 1.7564577 1.8994940 1.9522099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 593 128 allocate hpanel 0.6 MB dimensions 593 128 allocate spanelus 0.6 MB dimensions 593 128 allocate slen 0.6 MB dimensions 593 128 allocate x2 0.6 MB dimensions 593 128 allocate legendre 7.5 MB dimensions 593 13 128 allocate al,bl (row) 0.2 MB dimensions 593 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 593 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6950.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 6950.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3475.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.45455 30 MATRIX SIZE 593 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4680320 -3.4679499 -3.4617519 -3.4616717 -3.4582996 -3.4568546 -2.9968901 -2.9966142 -2.2002259 -2.2001159 -2.1998315 -2.1997888 -2.1984624 -2.1984530 -2.1984115 -2.1983923 -2.1973184 -2.1972849 -0.4599005 -0.4165155 0.0720482 0.0846406 0.1527707 0.1831498 0.1991862 0.2599284 0.2612502 0.3123924 0.3562638 0.3771729 0.3971071 0.4049368 0.4346952 0.4887867 0.4944002 0.5507622 0.7063249 0.7449214 0.7970773 0.8617444 0.9247558 0.9484664 0.9683094 0.9919153 1.0470758 1.0929775 1.1078405 1.1653933 1.2019211 1.2923823 1.4481764 1.5083128 1.5291661 1.5324227 1.5728003 1.5897908 1.6380183 1.6477349 1.6671951 1.6917485 1.7566752 1.8677029 1.9621092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7640.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3820.349 Mflops Seclr4(Backtransform (CPU)) : 0.010 599.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.00000 31 MATRIX SIZE 612 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4675513 -3.4674350 -3.4622784 -3.4621663 -3.4581805 -3.4569668 -2.9968649 -2.9966260 -2.2002062 -2.2001794 -2.1998823 -2.1998462 -2.1985596 -2.1984854 -2.1984797 -2.1983868 -2.1973346 -2.1972762 -0.4615299 -0.3955150 0.0454553 0.1051926 0.1149299 0.1700715 0.1961548 0.2465675 0.2704270 0.3371695 0.3424838 0.3767410 0.3832917 0.3943759 0.4676378 0.4795174 0.4843326 0.5927064 0.7066892 0.7097104 0.8253838 0.9123550 0.9299150 0.9395231 0.9631012 0.9951728 1.0142208 1.0857184 1.1095543 1.1232189 1.1657778 1.2896764 1.3444340 1.4457052 1.5138166 1.5758598 1.5880391 1.6341801 1.7236199 1.7600520 1.8008095 1.8492027 1.8775267 1.9603030 1.9721992 1.9984510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7640.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3820.349 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.09091 32 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4675503 -3.4674344 -3.4622788 -3.4621661 -3.4581798 -3.4569671 -2.9968646 -2.9966263 -2.2002243 -2.2001622 -2.1998747 -2.1998607 -2.1985271 -2.1984788 -2.1984621 -2.1984109 -2.1973205 -2.1972883 -0.4607848 -0.3966586 0.0458132 0.1049692 0.1156003 0.1721044 0.1955770 0.2473326 0.2703881 0.3333006 0.3450715 0.3766581 0.3834010 0.3943388 0.4570499 0.4854676 0.4922700 0.5902661 0.6761408 0.7358853 0.8247620 0.9011970 0.9312463 0.9493888 0.9575040 1.0034204 1.0093772 1.0812696 1.0923875 1.1601617 1.1684558 1.2998523 1.3347806 1.4579145 1.5153691 1.5332538 1.5710638 1.6562947 1.7532859 1.7693762 1.8040684 1.8281109 1.8725788 1.9121980 1.9610195 1.9849177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7491.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3745.929 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.18182 33 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4675495 -3.4674332 -3.4622787 -3.4621661 -3.4581789 -3.4569676 -2.9968638 -2.9966271 -2.2002156 -2.2001622 -2.1998573 -2.1998482 -2.1985208 -2.1984808 -2.1984591 -2.1983981 -2.1973331 -2.1972954 -0.4586539 -0.3998503 0.0472204 0.0995593 0.1227817 0.1767668 0.1941067 0.2493183 0.2702691 0.3268671 0.3476828 0.3764626 0.3837023 0.3942885 0.4466876 0.4888026 0.5065500 0.5834287 0.6493478 0.7535792 0.8203465 0.8899430 0.9150365 0.9437503 0.9779223 1.0079721 1.0179880 1.0683847 1.1080092 1.1501013 1.2238272 1.3140466 1.3276616 1.4666633 1.4781894 1.5163323 1.5618541 1.6687811 1.7609283 1.7742662 1.8067586 1.8089855 1.8565540 1.9003995 1.9456947 1.9698711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.27273 34 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4675494 -3.4674330 -3.4622782 -3.4621656 -3.4581785 -3.4569682 -2.9968627 -2.9966281 -2.2002098 -2.2001183 -2.1998492 -2.1998086 -2.1984953 -2.1984726 -2.1984354 -2.1983900 -2.1973255 -2.1972900 -0.4554916 -0.4043850 0.0502624 0.0904597 0.1349842 0.1814663 0.1923177 0.2518172 0.2700736 0.3200838 0.3485613 0.3763089 0.3841056 0.3942993 0.4419334 0.4940470 0.5094971 0.5735877 0.6403953 0.7592820 0.8090391 0.8836806 0.8860039 0.9591500 0.9653445 1.0335348 1.0406717 1.0714056 1.1266206 1.1370170 1.2554038 1.3140812 1.3645066 1.4044155 1.4768742 1.5456049 1.5689850 1.6553391 1.7289111 1.7314726 1.7780513 1.7925740 1.8573401 1.9434831 1.9463585 1.9655978 1.9870367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 6986.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3493.076 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.36364 35 MATRIX SIZE 594 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4675489 -3.4674328 -3.4622780 -3.4621654 -3.4581779 -3.4569672 -2.9968616 -2.9966290 -2.2002103 -2.2001156 -2.1998490 -2.1998009 -2.1984825 -2.1984650 -2.1983957 -2.1983762 -2.1973142 -2.1972624 -0.4520378 -0.4090834 0.0552480 0.0804709 0.1478773 0.1842254 0.1907974 0.2540488 0.2698236 0.3141902 0.3480200 0.3763183 0.3844844 0.3943937 0.4430241 0.4985768 0.5003149 0.5631188 0.6547159 0.7477409 0.7969758 0.8624564 0.8888171 0.9460794 0.9736146 1.0500609 1.0808958 1.0863283 1.1167848 1.1493692 1.2264058 1.3361867 1.3707222 1.4237244 1.4830329 1.5553264 1.5882053 1.6074458 1.6970612 1.7151285 1.7300961 1.7834397 1.8215637 1.9204458 1.9556422 1.9918115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7092.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3546.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.45455 36 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4675491 -3.4674328 -3.4622786 -3.4621650 -3.4581799 -3.4569676 -2.9968611 -2.9966296 -2.2002039 -2.2001029 -2.1998459 -2.1998024 -2.1984928 -2.1984755 -2.1984067 -2.1983961 -2.1973190 -2.1972803 -0.4495954 -0.4122588 0.0620598 0.0709313 0.1568758 0.1846438 0.1899354 0.2553655 0.2696296 0.3106594 0.3472147 0.3763936 0.3847028 0.3944892 0.4474575 0.4856863 0.5052502 0.5556939 0.6837917 0.7181995 0.7928031 0.8531064 0.8949101 0.9311843 0.9810196 1.0642989 1.0971645 1.1118448 1.1126139 1.1638831 1.1896422 1.2970519 1.4356069 1.4767438 1.4886841 1.5236164 1.5488378 1.6071120 1.6811730 1.7101926 1.7130871 1.7786674 1.7933961 1.9009517 1.9424039 1.9918824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.00000 37 MATRIX SIZE 606 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4669856 -3.4668381 -3.4628846 -3.4627388 -3.4580401 -3.4570983 -2.9968319 -2.9966461 -2.2002182 -2.2001695 -2.1998680 -2.1998581 -2.1985114 -2.1984821 -2.1984579 -2.1983736 -2.1972919 -2.1972847 -0.4488374 -0.3958248 0.0588041 0.0831666 0.1011668 0.1671931 0.2025653 0.2424725 0.2820586 0.3369981 0.3403188 0.3702561 0.3725844 0.3827666 0.4532914 0.4643687 0.4949993 0.5854442 0.7164915 0.7207965 0.8318317 0.9120896 0.9310980 0.9362658 0.9506860 0.9876037 1.0062249 1.0939106 1.1092543 1.1446331 1.2298922 1.2359550 1.3413835 1.4196570 1.5833306 1.6169248 1.6179200 1.6723175 1.7350180 1.8023962 1.8250440 1.8325766 1.8369152 1.9217404 1.9391161 1.9620428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7640.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3820.349 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.09091 38 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4669863 -3.4668373 -3.4628853 -3.4627400 -3.4580419 -3.4570986 -2.9968317 -2.9966464 -2.2002183 -2.2001357 -2.1998889 -2.1998538 -2.1985431 -2.1985010 -2.1984501 -2.1984125 -2.1973201 -2.1972865 -0.4481961 -0.3966874 0.0550029 0.0840595 0.1045973 0.1692747 0.2021085 0.2430019 0.2819862 0.3329536 0.3425730 0.3702839 0.3724978 0.3827631 0.4463705 0.4756701 0.4962766 0.5840121 0.6872549 0.7417790 0.8300097 0.8964974 0.9233166 0.9409796 0.9482648 0.9922736 1.0263748 1.0812859 1.1241921 1.1591986 1.2273591 1.2464246 1.3317435 1.4319021 1.5636603 1.5763338 1.6074718 1.7143062 1.7579213 1.7906922 1.8063329 1.8127059 1.8434930 1.9296121 1.9300701 1.9828218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5702.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3801.652 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.18182 39 MATRIX SIZE 611 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4669863 -3.4668375 -3.4628851 -3.4627400 -3.4580410 -3.4570989 -2.9968311 -2.9966470 -2.2002195 -2.2001305 -2.1998908 -2.1998471 -2.1985347 -2.1984991 -2.1984478 -2.1984196 -2.1973157 -2.1972967 -0.4463629 -0.3991110 0.0491316 0.0796539 0.1172594 0.1740984 0.2009446 0.2443833 0.2818050 0.3266812 0.3437086 0.3703916 0.3723123 0.3827949 0.4415268 0.4921973 0.5000068 0.5798048 0.6552201 0.7529635 0.8225539 0.8787702 0.8866291 0.9443039 0.9577526 1.0196554 1.0568710 1.0752561 1.1347326 1.1951347 1.2239845 1.2751205 1.3147010 1.4539981 1.4901950 1.5523757 1.6105499 1.7041891 1.7577291 1.7768540 1.7894704 1.8300140 1.8677308 1.9339477 1.9470077 1.9471592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.27273 40 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4669847 -3.4668364 -3.4628849 -3.4627399 -3.4580411 -3.4570991 -2.9968302 -2.9966477 -2.2002102 -2.2001130 -2.1998806 -2.1998289 -2.1985227 -2.1985041 -2.1984319 -2.1983935 -2.1973225 -2.1972975 -0.4436472 -0.4025957 0.0455407 0.0713028 0.1344394 0.1788700 0.1995245 0.2461086 0.2815465 0.3201945 0.3426661 0.3705441 0.3721625 0.3828971 0.4430323 0.5037286 0.5057716 0.5732607 0.6333759 0.7494055 0.8082713 0.8589389 0.8682312 0.9273387 0.9799956 1.0615170 1.0746960 1.0900915 1.1444555 1.1992010 1.2416389 1.3126838 1.3166672 1.4193885 1.4660028 1.5461882 1.6098659 1.6362774 1.7343687 1.7825041 1.7932696 1.8516102 1.8722302 1.8802635 1.9789286 1.9852089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.36364 41 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4669845 -3.4668367 -3.4628855 -3.4627397 -3.4580406 -3.4570993 -2.9968294 -2.9966485 -2.2002118 -2.2001129 -2.1998792 -2.1998286 -2.1985157 -2.1984984 -2.1984155 -2.1983909 -2.1973244 -2.1972707 -0.4406861 -0.4062614 0.0451531 0.0624233 0.1513671 0.1810622 0.1983025 0.2476261 0.2812832 0.3146702 0.3405008 0.3706806 0.3721152 0.3830171 0.4507349 0.5011732 0.5124975 0.5656377 0.6337878 0.7259157 0.7976559 0.8454285 0.8653048 0.9090756 0.9977525 1.0880523 1.1064098 1.1132513 1.1552714 1.1857083 1.2320394 1.3507069 1.3536942 1.3724078 1.4703957 1.5410628 1.5663391 1.6033886 1.7399720 1.7579163 1.8032356 1.8346191 1.8588436 1.8774047 1.9277590 1.9810252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.45455 42 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4669845 -3.4668366 -3.4628850 -3.4627388 -3.4580423 -3.4570991 -2.9968290 -2.9966489 -2.2001795 -2.2000993 -2.1998567 -2.1998096 -2.1985319 -2.1985022 -2.1984029 -2.1984011 -2.1973121 -2.1972989 -0.4385917 -0.4087724 0.0476133 0.0550299 0.1639684 0.1795998 0.1976106 0.2485034 0.2811192 0.3114199 0.3388375 0.3707631 0.3721261 0.3831052 0.4623774 0.4880610 0.5177416 0.5597912 0.6552147 0.6917800 0.7945610 0.8400596 0.8675382 0.8956819 1.0063887 1.1015118 1.1305096 1.1420355 1.1658930 1.1726386 1.2095585 1.3095521 1.4097012 1.4221435 1.4578530 1.5032498 1.5273103 1.6018740 1.7270757 1.7657819 1.8085394 1.8319977 1.8590838 1.8731105 1.8873973 1.9369992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.00000 43 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4663550 -3.4661802 -3.4635488 -3.4633768 -3.4578885 -3.4572449 -2.9967973 -2.9966703 -2.2001779 -2.2001174 -2.1998655 -2.1998377 -2.1985199 -2.1985019 -2.1984465 -2.1983722 -2.1972835 -2.1972720 -0.4357446 -0.3984549 0.0612656 0.0654877 0.1028930 0.1620064 0.2095059 0.2371700 0.2952782 0.3347749 0.3426571 0.3557729 0.3671200 0.3715268 0.4438914 0.4516408 0.5089750 0.5743644 0.7265755 0.7321418 0.8420807 0.8956742 0.9270094 0.9295945 0.9340470 0.9871903 1.0019948 1.0885234 1.1071911 1.1831606 1.2307775 1.2904509 1.3319161 1.4178306 1.6333072 1.6580903 1.6594461 1.7015016 1.7057763 1.7183802 1.8129874 1.8163480 1.8555067 1.9147967 1.9149483 1.9366992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.09091 44 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4663548 -3.4661796 -3.4635487 -3.4633772 -3.4578893 -3.4572437 -2.9967972 -2.9966704 -2.2001803 -2.2001084 -2.1998728 -2.1998279 -2.1985305 -2.1985031 -2.1984238 -2.1983931 -2.1973088 -2.1972707 -0.4352479 -0.3990067 0.0539909 0.0664850 0.1090677 0.1645893 0.2091842 0.2374881 0.2952051 0.3326392 0.3425350 0.3557648 0.3669873 0.3715711 0.4404431 0.4608515 0.5102715 0.5738752 0.7025727 0.7446940 0.8370515 0.8858277 0.8991960 0.9264187 0.9459198 1.0151132 1.0153863 1.0819213 1.1211426 1.1939930 1.2341069 1.2901962 1.3290538 1.4234170 1.5965163 1.6088285 1.6614743 1.6983298 1.7402233 1.7444503 1.7694611 1.7943469 1.9075574 1.9110163 1.9456320 1.9642029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3313.312 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.18182 45 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4663546 -3.4661808 -3.4635492 -3.4633780 -3.4578893 -3.4572446 -2.9967967 -2.9966708 -2.2001913 -2.2001240 -2.1998916 -2.1998327 -2.1985339 -2.1985113 -2.1984310 -2.1984202 -2.1973098 -2.1972973 -0.4338335 -0.4005706 0.0446832 0.0615490 0.1240176 0.1707363 0.2083489 0.2383090 0.2949925 0.3278131 0.3411092 0.3557475 0.3666733 0.3716832 0.4408995 0.4766560 0.5140073 0.5722574 0.6698419 0.7462825 0.8251333 0.8615569 0.8685990 0.9136797 0.9730093 1.0484384 1.0559083 1.0777781 1.1448674 1.2234253 1.2442065 1.2912928 1.3218473 1.4366507 1.5188145 1.5728006 1.6518724 1.6697852 1.6943312 1.7514337 1.7810898 1.8342565 1.9370021 1.9480974 1.9762690 1.9890161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7528.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3764.442 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.27273 46 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4663553 -3.4661800 -3.4635503 -3.4633781 -3.4578895 -3.4572453 -2.9967962 -2.9966714 -2.2001969 -2.2001259 -2.1999013 -2.1998479 -2.1985556 -2.1985156 -2.1984278 -2.1983957 -2.1973213 -2.1972857 -0.4317478 -0.4028528 0.0378294 0.0534971 0.1419016 0.1772498 0.2073212 0.2393262 0.2947185 0.3222629 0.3380797 0.3557350 0.3663838 0.3717944 0.4476995 0.4927051 0.5196442 0.5692981 0.6397266 0.7306275 0.8099005 0.8404417 0.8547916 0.8956748 1.0003303 1.0748644 1.0922070 1.0973636 1.1657870 1.2560027 1.2657845 1.2944814 1.3198048 1.4447879 1.4483009 1.5516233 1.5932927 1.6185634 1.6933944 1.7525678 1.7992222 1.8786806 1.8894528 1.9701426 1.9896123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7528.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3764.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 584.138 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.36364 47 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4663544 -3.4661803 -3.4635507 -3.4633781 -3.4578895 -3.4572460 -2.9967956 -2.9966718 -2.2001972 -2.2001230 -2.1999014 -2.1998486 -2.1985498 -2.1985313 -2.1984143 -2.1984022 -2.1973274 -2.1972793 -0.4294847 -0.4052978 0.0343841 0.0454946 0.1587787 0.1811425 0.2064295 0.2402108 0.2944595 0.3174013 0.3346640 0.3557267 0.3662107 0.3718842 0.4601307 0.5008107 0.5260605 0.5652234 0.6241859 0.6993131 0.8010868 0.8318453 0.8476009 0.8782586 1.0186270 1.0817935 1.1291063 1.1396146 1.1774619 1.2589138 1.2852970 1.3161352 1.3470547 1.3783180 1.4503549 1.5211917 1.5419220 1.5919167 1.6968641 1.7501774 1.8198397 1.8346326 1.9001457 1.9483312 1.9748300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7491.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3745.929 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.45455 48 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4663537 -3.4661803 -3.4635511 -3.4633772 -3.4578912 -3.4572454 -2.9967953 -2.9966721 -2.2001928 -2.2000974 -2.1998973 -2.1998610 -2.1985507 -2.1985215 -2.1984152 -2.1983975 -2.1973173 -2.1973016 -0.4278900 -0.4070015 0.0341917 0.0395868 0.1714982 0.1803889 0.2059243 0.2407185 0.2943018 0.3145184 0.3324231 0.3557197 0.3661484 0.3719287 0.4762974 0.4938773 0.5309606 0.5616545 0.6314306 0.6660388 0.7983027 0.8283743 0.8465028 0.8662176 1.0263941 1.0877630 1.1567443 1.1751313 1.1791007 1.2578748 1.2732125 1.3284868 1.3685904 1.3891397 1.4317631 1.4591877 1.5368637 1.5864812 1.6996776 1.7468236 1.7851916 1.8587340 1.9097405 1.9222514 1.9651392 1.9721710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.00000 49 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4656760 -3.4654847 -3.4642508 -3.4640607 -3.4577283 -3.4574023 -2.9967626 -2.9966982 -2.2001587 -2.2001233 -2.1998690 -2.1998654 -2.1985142 -2.1985077 -2.1984315 -2.1983781 -2.1972853 -2.1972797 -0.4232433 -0.4039423 0.0547790 0.0551095 0.1184756 0.1516989 0.2167311 0.2308959 0.3097200 0.3362423 0.3404801 0.3431480 0.3621352 0.3627942 0.4392130 0.4431392 0.5253693 0.5597561 0.7356277 0.7391017 0.8572593 0.8905684 0.9022271 0.9101475 0.9381922 0.9659796 1.0400332 1.0907172 1.1023708 1.1323927 1.3159988 1.3163717 1.3392652 1.4634595 1.5581698 1.6391345 1.6996268 1.7046340 1.7262250 1.7291457 1.7866699 1.8043017 1.8165241 1.8845831 1.9125444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.09091 50 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4656755 -3.4654841 -3.4642504 -3.4640610 -3.4577286 -3.4574020 -2.9967626 -2.9966982 -2.2001615 -2.2001186 -2.1998733 -2.1998305 -2.1985229 -2.1985009 -2.1984136 -2.1983917 -2.1973028 -2.1972719 -0.4229418 -0.4041795 0.0490355 0.0543334 0.1240379 0.1551158 0.2165496 0.2310243 0.3096524 0.3347820 0.3404426 0.3420574 0.3618811 0.3628649 0.4392417 0.4496015 0.5265264 0.5600358 0.7190965 0.7422224 0.8460169 0.8761415 0.8826896 0.9043929 0.9570904 0.9950282 1.0528360 1.0882608 1.1093417 1.1437119 1.3146756 1.3245800 1.3410166 1.4618330 1.5583798 1.6247377 1.6320453 1.6917245 1.7097294 1.7097310 1.8036151 1.8162464 1.8825468 1.9066705 1.9406107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.010 578.397 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.18182 51 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4656757 -3.4654843 -3.4642506 -3.4640611 -3.4577281 -3.4574018 -2.9967623 -2.9966984 -2.2001641 -2.2001255 -2.1998746 -2.1998391 -2.1985532 -2.1985142 -2.1984263 -2.1984141 -2.1973015 -2.1972970 -0.4220883 -0.4048605 0.0403476 0.0481609 0.1373820 0.1634086 0.2160646 0.2313543 0.3094573 0.3310130 0.3389843 0.3403473 0.3614326 0.3629213 0.4445356 0.4627783 0.5297933 0.5606428 0.6898818 0.7320259 0.8283124 0.8439782 0.8661773 0.8895102 0.9920142 1.0368778 1.0854776 1.0897804 1.1245932 1.1740410 1.3212212 1.3357519 1.3460025 1.4582647 1.5516965 1.5579984 1.5969053 1.6282291 1.6623283 1.6798493 1.8376086 1.8858098 1.9453803 1.9673238 1.9917575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7566.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3783.017 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.27273 52 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4656748 -3.4654842 -3.4642519 -3.4640620 -3.4577299 -3.4574018 -2.9967620 -2.9966987 -2.2001596 -2.2001264 -2.1998914 -2.1998529 -2.1985496 -2.1985251 -2.1984381 -2.1984093 -2.1973086 -2.1972896 -0.4208444 -0.4058785 0.0325294 0.0400961 0.1532141 0.1727868 0.2154629 0.2317519 0.3091978 0.3262380 0.3347314 0.3402209 0.3610477 0.3629308 0.4555993 0.4791763 0.5345614 0.5610379 0.6566921 0.7059515 0.8136376 0.8280188 0.8501915 0.8714379 1.0216517 1.0618115 1.1078353 1.1293470 1.1467082 1.2169666 1.3298885 1.3464203 1.3535429 1.4551877 1.4756773 1.5506693 1.5539904 1.5788592 1.6164584 1.6646919 1.8724028 1.9229743 1.9544597 1.9858281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.36364 53 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4656748 -3.4654834 -3.4642520 -3.4640609 -3.4577299 -3.4574025 -2.9967617 -2.9966989 -2.2001490 -2.2001082 -2.1998851 -2.1998546 -2.1985612 -2.1985415 -2.1984096 -2.1983960 -2.1973033 -2.1972824 -0.4195142 -0.4070008 0.0273678 0.0328668 0.1676454 0.1798584 0.2149389 0.2321013 0.3089685 0.3218873 0.3306230 0.3401167 0.3608035 0.3629316 0.4710339 0.4940014 0.5397451 0.5607017 0.6297163 0.6719133 0.8061719 0.8212524 0.8392933 0.8553599 1.0378800 1.0701510 1.1390054 1.1700911 1.1782220 1.2672662 1.3315291 1.3463902 1.3712499 1.4065922 1.4521039 1.4787371 1.5494561 1.5653058 1.5995041 1.6503263 1.8565985 1.8984220 1.9448291 1.9951880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7566.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3783.017 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.45455 54 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4656763 -3.4654838 -3.4642521 -3.4640608 -3.4577299 -3.4574023 -2.9967616 -2.9966990 -2.2001538 -2.2001243 -2.1998952 -2.1998729 -2.1985845 -2.1985583 -2.1984154 -2.1984022 -2.1972933 -2.1972907 -0.4185884 -0.4078034 0.0254016 0.0281744 0.1777653 0.1820965 0.2146360 0.2322927 0.3088321 0.3192622 0.3280809 0.3400497 0.3606879 0.3629296 0.4876961 0.4981928 0.5435053 0.5598568 0.6203189 0.6424493 0.8035101 0.8184660 0.8348269 0.8451583 1.0436428 1.0734775 1.1661714 1.1807506 1.2211728 1.3162671 1.3280294 1.3426299 1.3538943 1.3894635 1.4191969 1.4434310 1.5482827 1.5586567 1.6058093 1.6394367 1.8157114 1.8701435 1.9750619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.00000 55 MATRIX SIZE 602 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4649675 -3.4649675 -3.4647709 -3.4647709 -3.4575651 -3.4575651 -2.9967292 -2.9967292 -2.2001423 -2.2001423 -2.1998543 -2.1998543 -2.1985268 -2.1985268 -2.1984170 -2.1984170 -2.1972776 -2.1972776 -0.4123578 -0.4123578 0.0516481 0.0516481 0.1363990 0.1363990 0.2239688 0.2239688 0.3249479 0.3249479 0.3402711 0.3402711 0.3597690 0.3597690 0.4390219 0.4390219 0.5428560 0.5428560 0.7403303 0.7403303 0.8777324 0.8777324 0.8959548 0.8959548 0.9489915 0.9489915 1.0843893 1.0843893 1.0963642 1.0963642 1.3190226 1.3190226 1.4384680 1.4384680 1.5563806 1.5563806 1.7227082 1.7227082 1.7523875 1.7523875 1.7582771 1.7582771 1.8504114 1.8504114 1.9581089 1.9581089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10585.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4032.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.09091 56 MATRIX SIZE 596 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4649667 -3.4649667 -3.4647704 -3.4647704 -3.4575642 -3.4575642 -2.9967292 -2.9967292 -2.2001321 -2.2001321 -2.1998491 -2.1998491 -2.1985083 -2.1985083 -2.1983950 -2.1983950 -2.1972728 -2.1972728 -0.4123028 -0.4123028 0.0484323 0.0484323 0.1408496 0.1408496 0.2239339 0.2239339 0.3248965 0.3248965 0.3389855 0.3389855 0.3596264 0.3596264 0.4423806 0.4423806 0.5436821 0.5436821 0.7333265 0.7333265 0.8583886 0.8583886 0.8891456 0.8891456 0.9741186 0.9741186 1.0963650 1.0963650 1.0980936 1.0980936 1.3236300 1.3236300 1.4395329 1.4395329 1.5527599 1.5527599 1.6700670 1.6700670 1.6980023 1.6980023 1.8429270 1.8429270 1.8716612 1.8716612 1.9737210 1.9737210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.18182 57 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4649668 -3.4649668 -3.4647705 -3.4647705 -3.4575641 -3.4575641 -2.9967292 -2.9967292 -2.2001330 -2.2001330 -2.1998645 -2.1998645 -2.1985134 -2.1985134 -2.1984133 -2.1984133 -2.1972856 -2.1972856 -0.4121570 -0.4121570 0.0409903 0.0409903 0.1516868 0.1516868 0.2238310 0.2238310 0.3247402 0.3247402 0.3355296 0.3355296 0.3593216 0.3593216 0.4519317 0.4519317 0.5459262 0.5459262 0.7118978 0.7118978 0.8337580 0.8337580 0.8732888 0.8732888 1.0141258 1.0141258 1.1055597 1.1055597 1.1277823 1.1277823 1.3355028 1.3355028 1.4427609 1.4427609 1.5437860 1.5437860 1.5883708 1.5883708 1.6526121 1.6526121 1.9096178 1.9096178 1.9303795 1.9303795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.27273 58 MATRIX SIZE 604 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4649669 -3.4649669 -3.4647706 -3.4647706 -3.4575647 -3.4575647 -2.9967291 -2.9967291 -2.2001303 -2.2001303 -2.1998620 -2.1998620 -2.1985229 -2.1985229 -2.1983988 -2.1983988 -2.1972783 -2.1972783 -0.4119659 -0.4119659 0.0329313 0.0329313 0.1644053 0.1644053 0.2236999 0.2236999 0.3245396 0.3245396 0.3309830 0.3309830 0.3590591 0.3590591 0.4662983 0.4662983 0.5489667 0.5489667 0.6800004 0.6800004 0.8195220 0.8195220 0.8558827 0.8558827 1.0428661 1.0428661 1.1249778 1.1249778 1.1712550 1.1712550 1.3481957 1.3481957 1.4484747 1.4484747 1.5111717 1.5111717 1.5347169 1.5347169 1.6109894 1.6109894 1.9377443 1.9377443 1.9779894 1.9779894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4238.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.36364 59 MATRIX SIZE 606 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4649672 -3.4649672 -3.4647698 -3.4647698 -3.4575656 -3.4575656 -2.9967291 -2.9967291 -2.2001245 -2.2001245 -2.1998594 -2.1998594 -2.1985650 -2.1985650 -2.1984085 -2.1984085 -2.1972873 -2.1972873 -0.4117893 -0.4117893 0.0265987 0.0265987 0.1752725 0.1752725 0.2235818 0.2235818 0.3243558 0.3243558 0.3267390 0.3267390 0.3588960 0.3588960 0.4829109 0.4829109 0.5518647 0.5518647 0.6473449 0.6473449 0.8128320 0.8128320 0.8419503 0.8419503 1.0552103 1.0552103 1.1539314 1.1539314 1.2210268 1.2210268 1.3526502 1.3526502 1.4403164 1.4403164 1.4566363 1.4566363 1.5313953 1.5313953 1.5823514 1.5823514 1.8887985 1.8887985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.45455 60 MATRIX SIZE 606 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4649671 -3.4649671 -3.4647699 -3.4647699 -3.4575658 -3.4575658 -2.9967291 -2.9967291 -2.2001282 -2.2001282 -2.1998607 -2.1998607 -2.1985750 -2.1985750 -2.1984086 -2.1984086 -2.1972934 -2.1972934 -0.4116838 -0.4116838 0.0231845 0.0231845 0.1815193 0.1815193 0.2235099 0.2235099 0.3241534 0.3241534 0.3242521 0.3242521 0.3588217 0.3588217 0.4958737 0.4958737 0.5536420 0.5536420 0.6251987 0.6251987 0.8102045 0.8102045 0.8343160 0.8343160 1.0590279 1.0590279 1.1758424 1.1758424 1.2671909 1.2671909 1.3491348 1.3491348 1.3839490 1.3839490 1.4634307 1.4634307 1.5318866 1.5318866 1.5709494 1.5709494 1.8469747 1.8469747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.00000 61 MATRIX SIZE 606 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4689695 -3.4686644 -3.4610162 -3.4607170 -3.4584993 -3.4566653 -2.9969464 -2.9965858 -2.2003393 -2.2002457 -2.1998417 -2.1997588 -2.1984771 -2.1984754 -2.1984004 -2.1983528 -2.1973592 -2.1973506 -0.4925600 -0.4013677 0.0050694 0.1337878 0.1735646 0.1800475 0.2380269 0.2451539 0.2505319 0.3269929 0.3592781 0.3963654 0.4110633 0.4229730 0.4734280 0.4895082 0.5683144 0.5834145 0.6522516 0.7564795 0.7888503 0.8166387 0.8407753 0.8511450 0.9300541 1.0831887 1.0882109 1.1420331 1.1658575 1.1907570 1.1909586 1.2208317 1.3633541 1.3987623 1.4908428 1.5021386 1.5075845 1.6255987 1.6524041 1.6534942 1.6664418 1.7333547 1.7955588 1.8300464 1.8687922 1.9708754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.09091 62 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4689695 -3.4686638 -3.4610164 -3.4607169 -3.4584994 -3.4566692 -2.9969459 -2.9965863 -2.2003225 -2.2002478 -2.1998399 -2.1997465 -2.1984834 -2.1984774 -2.1983943 -2.1983493 -2.1973841 -2.1973218 -0.4916570 -0.4031092 0.0088989 0.1325447 0.1728133 0.1789674 0.2398337 0.2451252 0.2521743 0.3268673 0.3594479 0.3961479 0.4115145 0.4229694 0.4735518 0.4781358 0.5725008 0.5776410 0.6535468 0.7577321 0.7879945 0.8243795 0.8460743 0.8520031 0.9308875 1.0760264 1.0938572 1.1394715 1.1445255 1.1961090 1.2118891 1.2162513 1.3660111 1.3987264 1.4837577 1.5102521 1.5309271 1.5787847 1.5970085 1.6836649 1.7084822 1.7617557 1.7961658 1.8161246 1.8674931 1.9337260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.18182 63 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4689698 -3.4686636 -3.4610162 -3.4607169 -3.4584973 -3.4566698 -2.9969447 -2.9965875 -2.2003266 -2.2002417 -2.1998371 -2.1997558 -2.1984701 -2.1984668 -2.1983916 -2.1983781 -2.1973750 -2.1973024 -0.4890737 -0.4079004 0.0198084 0.1286263 0.1709979 0.1763321 0.2444627 0.2450962 0.2564175 0.3265053 0.3599746 0.3948893 0.4128321 0.4229618 0.4553442 0.4739104 0.5632496 0.5724456 0.6635832 0.7593995 0.7834461 0.8478730 0.8540846 0.8590698 0.9358583 1.0584331 1.0895568 1.1285676 1.1337082 1.1949599 1.2250906 1.2415144 1.3725709 1.3930089 1.4903402 1.4935161 1.5385347 1.5678924 1.5832901 1.6858553 1.6948520 1.7736296 1.8325207 1.8444649 1.8486370 1.8922583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.27273 64 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4689703 -3.4686635 -3.4610154 -3.4607166 -3.4584973 -3.4566708 -2.9969430 -2.9965890 -2.2003229 -2.2002175 -2.1998343 -2.1997621 -2.1984822 -2.1984573 -2.1984051 -2.1983871 -2.1973464 -2.1972979 -0.4852408 -0.4145397 0.0361848 0.1215756 0.1689939 0.1732992 0.2450856 0.2501815 0.2617270 0.3258815 0.3606744 0.3903733 0.4148373 0.4229565 0.4353894 0.4745842 0.5458975 0.5623981 0.6839482 0.7588834 0.7767097 0.8557382 0.8733701 0.8834066 0.9495683 1.0242354 1.0801519 1.1016828 1.1381249 1.1956704 1.2489180 1.2823565 1.3715001 1.3836582 1.4477848 1.4839875 1.5419833 1.6095867 1.6282617 1.6358541 1.6696175 1.7446840 1.8096332 1.8544091 1.8993675 1.9153044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.36364 65 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4689704 -3.4686632 -3.4610161 -3.4607188 -3.4584980 -3.4566711 -2.9969416 -2.9965905 -2.2003358 -2.2001911 -2.1998391 -2.1997842 -2.1984857 -2.1984655 -2.1984089 -2.1983922 -2.1973407 -2.1973244 -0.4810674 -0.4212143 0.0556174 0.1109376 0.1674669 0.1708235 0.2450745 0.2552143 0.2664163 0.3250824 0.3613330 0.3813897 0.4170672 0.4229223 0.4255319 0.4755697 0.5305742 0.5503597 0.7067454 0.7551638 0.7706846 0.8571612 0.8860239 0.9253028 0.9717202 0.9887445 1.0621986 1.0643894 1.1468754 1.2078329 1.2673918 1.3333966 1.3493824 1.3887216 1.4191540 1.4697488 1.5721447 1.5765576 1.6008518 1.6657648 1.6945477 1.7251745 1.7977573 1.8242372 1.9074838 1.9104147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.45455 66 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4689705 -3.4686638 -3.4610160 -3.4607190 -3.4584977 -3.4566719 -2.9969407 -2.9965914 -2.2003405 -2.2001886 -2.1998371 -2.1997909 -2.1984656 -2.1984592 -2.1984155 -2.1983979 -2.1973399 -2.1973104 -0.4781353 -0.4255993 0.0746242 0.0972898 0.1666784 0.1694585 0.2450763 0.2581362 0.2691285 0.3244361 0.3617294 0.3739971 0.4186186 0.4228956 0.4229470 0.4764802 0.5213605 0.5427775 0.7246995 0.7486178 0.7672283 0.8578712 0.8966964 0.9626821 0.9705320 0.9956696 1.0174417 1.0448947 1.1552162 1.2228834 1.2686458 1.3302384 1.3626540 1.4176665 1.4246554 1.4622898 1.5215325 1.5275966 1.6241958 1.7055856 1.7136434 1.7409552 1.7777878 1.8196066 1.8577035 1.8921584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3582.030 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.00000 67 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4689377 -3.4683352 -3.4613456 -3.4607570 -3.4584556 -3.4567054 -2.9969347 -2.9965907 -2.2002945 -2.2001888 -2.1998299 -2.1997859 -2.1984771 -2.1984481 -2.1983968 -2.1983476 -2.1973309 -2.1973018 -0.4881627 -0.3999963 0.0108320 0.1350571 0.1645152 0.1817646 0.2186944 0.2482773 0.2494574 0.3285796 0.3612514 0.3829289 0.4080538 0.4192190 0.4729591 0.4984476 0.5413463 0.5785229 0.6757883 0.7474657 0.8055269 0.8207593 0.8554559 0.8801037 0.9335643 1.0403180 1.0856557 1.1310372 1.1398572 1.1762996 1.2100164 1.2280155 1.3828800 1.4151232 1.4865756 1.5031192 1.5201221 1.6083095 1.6323092 1.6756855 1.6859946 1.7541147 1.8112076 1.8881842 1.9092093 1.9940978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 11017.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.09091 68 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4689386 -3.4683359 -3.4613458 -3.4607574 -3.4584558 -3.4567083 -2.9969343 -2.9965911 -2.2003101 -2.2001939 -2.1998211 -2.1997845 -2.1984860 -2.1984770 -2.1984101 -2.1983576 -2.1973469 -2.1973173 -0.4872757 -0.4016636 0.0144229 0.1336351 0.1639256 0.1806059 0.2207930 0.2481481 0.2511023 0.3282210 0.3614096 0.3826303 0.4083802 0.4192084 0.4731957 0.4856937 0.5465350 0.5756077 0.6732311 0.7526326 0.8116899 0.8206006 0.8580578 0.8802513 0.9363597 1.0415392 1.0880269 1.1030825 1.1395867 1.1814093 1.2230574 1.2356254 1.3871599 1.4127249 1.4824688 1.5058785 1.5275405 1.5732027 1.6145444 1.6879444 1.7289891 1.7699288 1.8097944 1.8637231 1.8989224 1.9538781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.18182 69 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4689387 -3.4683355 -3.4613455 -3.4607569 -3.4584535 -3.4567102 -2.9969331 -2.9965923 -2.2003100 -2.2001808 -2.1998144 -2.1997740 -2.1984904 -2.1984614 -2.1984000 -2.1983775 -2.1973540 -2.1973114 -0.4847376 -0.4062589 0.0246449 0.1292108 0.1626949 0.1779080 0.2260149 0.2480992 0.2551110 0.3271463 0.3619074 0.3815060 0.4093356 0.4191827 0.4630595 0.4739975 0.5429765 0.5714323 0.6748403 0.7610371 0.8137974 0.8346527 0.8649917 0.8807104 0.9454440 1.0411776 1.0628991 1.0955672 1.1274017 1.1790444 1.2520538 1.2580064 1.3993189 1.4029127 1.4703363 1.4870228 1.5448124 1.5722347 1.5908547 1.7144149 1.7253625 1.7797763 1.8376838 1.8485375 1.8764075 1.9005782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.27273 70 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4689389 -3.4683353 -3.4613457 -3.4607568 -3.4584535 -3.4567107 -2.9969315 -2.9965938 -2.2003055 -2.2001693 -2.1998148 -2.1997880 -2.1984738 -2.1984526 -2.1984069 -2.1983916 -2.1973270 -2.1972915 -0.4809708 -0.4126463 0.0399620 0.1215401 0.1616869 0.1749381 0.2322849 0.2480898 0.2600789 0.3253361 0.3626938 0.3788786 0.4107700 0.4191504 0.4428820 0.4753966 0.5285685 0.5636758 0.6890399 0.7656206 0.8096428 0.8522569 0.8786665 0.8861930 0.9594849 1.0099259 1.0611817 1.0954492 1.1028691 1.1850940 1.2692819 1.2989883 1.3750065 1.4180029 1.4449770 1.4832334 1.5544622 1.5836333 1.6314681 1.6751639 1.6928676 1.7479383 1.8203976 1.8551641 1.9083150 1.9110905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.36364 71 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4689392 -3.4683355 -3.4613461 -3.4607568 -3.4584546 -3.4567112 -2.9969301 -2.9965951 -2.2003195 -2.2001802 -2.1998154 -2.1997907 -2.1984863 -2.1984595 -2.1984131 -2.1983984 -2.1973355 -2.1973133 -0.4768659 -0.4190916 0.0581076 0.1105990 0.1611920 0.1725847 0.2377217 0.2480965 0.2644554 0.3230984 0.3637591 0.3745588 0.4123247 0.4190945 0.4297785 0.4775136 0.5138504 0.5532326 0.7100828 0.7654740 0.8056941 0.8564307 0.8813335 0.9212754 0.9643452 0.9873562 1.0501479 1.0766542 1.1049754 1.1984123 1.2691806 1.3396049 1.3508775 1.4267800 1.4482152 1.4933082 1.5616511 1.5940169 1.6169280 1.6460421 1.6819482 1.7258425 1.8087558 1.8287345 1.8836939 1.9530214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.45455 72 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4689396 -3.4683355 -3.4613462 -3.4607567 -3.4584540 -3.4567114 -2.9969292 -2.9965960 -2.2003203 -2.2001818 -2.1998119 -2.1998046 -2.1984750 -2.1984439 -2.1984240 -2.1983976 -2.1973337 -2.1973002 -0.4739781 -0.4233411 0.0758957 0.0972237 0.1610468 0.1713173 0.2408650 0.2481002 0.2669776 0.3214004 0.3650935 0.3704193 0.4133888 0.4190492 0.4241162 0.4797200 0.5043743 0.5462226 0.7274984 0.7619643 0.8033150 0.8564169 0.8828963 0.9482236 0.9639393 0.9930133 1.0133169 1.0683633 1.1166470 1.2139081 1.2544773 1.3148456 1.3983844 1.4389496 1.4731361 1.4994660 1.5374200 1.5575093 1.5916756 1.6509297 1.6941746 1.7519821 1.7863441 1.8165230 1.8505482 1.9446957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.00000 73 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4687844 -3.4679028 -3.4617842 -3.4609228 -3.4583849 -3.4567733 -2.9969160 -2.9965990 -2.2002804 -2.2001732 -2.1998296 -2.1998072 -2.1985106 -2.1984577 -2.1984360 -2.1983693 -2.1973322 -2.1972982 -0.4810444 -0.3980607 0.0202067 0.1346540 0.1500611 0.1851221 0.1938055 0.2486105 0.2535498 0.3310155 0.3572282 0.3758326 0.4022024 0.4129656 0.4733139 0.5012007 0.5119220 0.5779513 0.6956201 0.7307105 0.8119049 0.8541594 0.8845590 0.9131425 0.9425636 0.9990164 1.0579981 1.1181715 1.1287929 1.1557140 1.1840783 1.2784624 1.3716822 1.4359228 1.5035784 1.5272092 1.5287125 1.5573593 1.6635126 1.7063064 1.7079061 1.8016405 1.8263928 1.9404905 1.9642288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.09091 74 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4687843 -3.4679032 -3.4617844 -3.4609226 -3.4583849 -3.4567747 -2.9969156 -2.9965994 -2.2002713 -2.2001595 -2.1998223 -2.1998070 -2.1985019 -2.1984741 -2.1984395 -2.1983754 -2.1973413 -2.1973019 -0.4801865 -0.3996020 0.0233246 0.1328059 0.1498880 0.1837366 0.1965374 0.2498128 0.2536660 0.3300764 0.3576151 0.3757205 0.4024181 0.4129494 0.4737187 0.4841853 0.5240145 0.5752141 0.6850130 0.7437131 0.8159530 0.8533945 0.8846026 0.9145909 0.9446247 1.0031069 1.0558512 1.0906494 1.1338429 1.1500705 1.2121657 1.2830993 1.3799810 1.4267020 1.5028997 1.5120989 1.5311679 1.5560922 1.6531624 1.6976940 1.7686608 1.7977375 1.8211356 1.9138429 1.9389783 1.9637041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.18182 75 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4687843 -3.4679030 -3.4617837 -3.4609224 -3.4583822 -3.4567758 -2.9969145 -2.9966004 -2.2002668 -2.2001576 -2.1998200 -2.1997957 -2.1984848 -2.1984626 -2.1984247 -2.1983744 -2.1973333 -2.1972980 -0.4777317 -0.4038625 0.0321741 0.1271495 0.1502517 0.1811510 0.2024449 0.2522283 0.2546817 0.3274020 0.3586975 0.3753084 0.4030426 0.4129045 0.4633769 0.4750285 0.5262236 0.5710890 0.6759586 0.7611921 0.8246371 0.8554716 0.8841854 0.9170171 0.9489537 1.0134199 1.0411475 1.0678583 1.1203241 1.1549898 1.2592407 1.2906095 1.3985390 1.4067342 1.4723389 1.5138076 1.5288246 1.5789300 1.6258493 1.7440378 1.7696071 1.7817208 1.8426167 1.8736021 1.9056862 1.9176125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10638.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3546.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.165 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.27273 76 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4687845 -3.4679028 -3.4617835 -3.4609219 -3.4583824 -3.4567762 -2.9969131 -2.9966018 -2.2002649 -2.2001484 -2.1998167 -2.1997932 -2.1984934 -2.1984427 -2.1984143 -2.1983788 -2.1973193 -2.1972879 -0.4740871 -0.4098168 0.0453636 0.1182526 0.1516807 0.1785347 0.2090289 0.2529884 0.2582090 0.3234258 0.3602575 0.3743914 0.4039640 0.4128362 0.4459383 0.4771712 0.5147153 0.5653770 0.6830883 0.7712044 0.8262501 0.8650644 0.8879346 0.9188490 0.9508390 1.0032822 1.0448561 1.0593402 1.1024461 1.1676204 1.2805801 1.3135307 1.3753270 1.4220879 1.4629225 1.5174447 1.5415732 1.6096589 1.6173088 1.7216237 1.7286406 1.7379221 1.8478653 1.8533988 1.9116964 1.9345739 1.9930584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3582.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.36364 77 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4687848 -3.4679029 -3.4617838 -3.4609221 -3.4583833 -3.4567764 -2.9969118 -2.9966031 -2.2002676 -2.2001617 -2.1998156 -2.1998009 -2.1984850 -2.1984351 -2.1984198 -2.1983944 -2.1973179 -2.1972971 -0.4701110 -0.4158632 0.0609308 0.1069758 0.1535429 0.1764651 0.2145682 0.2531372 0.2618262 0.3191824 0.3620566 0.3728813 0.4049285 0.4127628 0.4337698 0.4801616 0.5005857 0.5564975 0.7032842 0.7730866 0.8218233 0.8586597 0.9126202 0.9219949 0.9454690 0.9956780 1.0276861 1.0790253 1.0927476 1.1822753 1.2569115 1.3365174 1.3691152 1.4519389 1.4849201 1.5180201 1.5771220 1.5962867 1.6268663 1.6598281 1.6707141 1.7238142 1.8014417 1.8674906 1.8860887 1.9869084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.45455 78 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4687855 -3.4679030 -3.4617840 -3.4609220 -3.4583838 -3.4567764 -2.9969110 -2.9966038 -2.2002669 -2.2001707 -2.1998164 -2.1998006 -2.1984765 -2.1984381 -2.1984211 -2.1984047 -2.1973271 -2.1973009 -0.4673085 -0.4198737 0.0764097 0.0942256 0.1548553 0.1753379 0.2177304 0.2531854 0.2639418 0.3163366 0.3635547 0.3713813 0.4055687 0.4127332 0.4276647 0.4839870 0.4902704 0.5499217 0.7243811 0.7678372 0.8175545 0.8491168 0.9247456 0.9347833 0.9450163 0.9907063 1.0138696 1.0693463 1.1143527 1.1956915 1.2324770 1.3072912 1.4288778 1.4684754 1.5126052 1.5339071 1.5551729 1.5945548 1.6069392 1.6171235 1.6546485 1.7384890 1.7636625 1.8403870 1.8955060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.00000 79 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4685114 -3.4673782 -3.4623168 -3.4612066 -3.4582890 -3.4568632 -2.9968913 -2.9966110 -2.2002084 -2.2001368 -2.1998288 -2.1998281 -2.1985275 -2.1984742 -2.1984492 -2.1983759 -2.1973221 -2.1972824 -0.4715334 -0.3960840 0.0327422 0.1260393 0.1323658 0.1751095 0.1896968 0.2471022 0.2609590 0.3340087 0.3476715 0.3751199 0.3939327 0.4044311 0.4754510 0.4868708 0.4948106 0.5767485 0.7127431 0.7202611 0.8166503 0.8817079 0.9237301 0.9419493 0.9512784 0.9780956 1.0189008 1.1175160 1.1188987 1.1434416 1.1525386 1.3277151 1.3336627 1.4582219 1.5007009 1.5378259 1.5451331 1.5807916 1.7065271 1.7327998 1.7448034 1.8319083 1.8607889 1.9671045 1.9769681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.09091 80 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4685117 -3.4673791 -3.4623167 -3.4612070 -3.4582884 -3.4568646 -2.9968910 -2.9966113 -2.2002235 -2.2001474 -2.1998344 -2.1998266 -2.1985205 -2.1984726 -2.1984647 -2.1983860 -2.1973324 -2.1972880 -0.4707224 -0.3974462 0.0349604 0.1239434 0.1330719 0.1770226 0.1892397 0.2481590 0.2609685 0.3318283 0.3490144 0.3751021 0.3940557 0.4043945 0.4716312 0.4761256 0.5088007 0.5737639 0.6889521 0.7441736 0.8188162 0.8769415 0.9224629 0.9452629 0.9537950 0.9814688 1.0177716 1.0874451 1.1273414 1.1373331 1.1863422 1.3219375 1.3505823 1.4485276 1.4892590 1.5289643 1.5486819 1.5875982 1.7019642 1.7265130 1.7940473 1.8095270 1.8585456 1.9470448 1.9480149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.18182 81 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4685116 -3.4673787 -3.4623165 -3.4612059 -3.4582860 -3.4568657 -2.9968900 -2.9966122 -2.2002170 -2.2001358 -2.1998278 -2.1998246 -2.1985002 -2.1984667 -2.1984549 -2.1983761 -2.1973193 -2.1972899 -0.4684018 -0.4012276 0.0412225 0.1172274 0.1367110 0.1808251 0.1887089 0.2509041 0.2609862 0.3268390 0.3515708 0.3750269 0.3944148 0.4043229 0.4558109 0.4777763 0.5169956 0.5687465 0.6700350 0.7646751 0.8223617 0.8726708 0.9191624 0.9393173 0.9555170 0.9995603 1.0193560 1.0616369 1.1203602 1.1409447 1.2369575 1.3125836 1.3821750 1.4186216 1.4791309 1.5192252 1.5568488 1.5951047 1.6879440 1.7555493 1.7748082 1.8156367 1.8655757 1.8961460 1.9228132 1.9734508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.27273 82 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4685123 -3.4673793 -3.4623163 -3.4612066 -3.4582865 -3.4568655 -2.9968888 -2.9966134 -2.2002352 -2.2001529 -2.1998392 -2.1998123 -2.1985051 -2.1984436 -2.1984397 -2.1983870 -2.1973237 -2.1972868 -0.4649559 -0.4065519 0.0505040 0.1077289 0.1426765 0.1822567 0.1906607 0.2543481 0.2609779 0.3208624 0.3538059 0.3748653 0.3949208 0.4042394 0.4442877 0.4801612 0.5101477 0.5653390 0.6681986 0.7745022 0.8178195 0.8807701 0.9045340 0.9314618 0.9649291 1.0024114 1.0278964 1.0633611 1.1077811 1.1535202 1.2667222 1.3127850 1.3802917 1.4181678 1.4964312 1.5063207 1.5840819 1.5973740 1.6760472 1.7056265 1.7578930 1.7944238 1.8338211 1.8834279 1.9431132 1.9669957 1.9995575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3564.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.36364 83 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4685123 -3.4673789 -3.4623161 -3.4612068 -3.4582864 -3.4568655 -2.9968876 -2.9966145 -2.2002353 -2.2001608 -2.1998327 -2.1998021 -2.1984889 -2.1984423 -2.1984117 -2.1983894 -2.1973182 -2.1972813 -0.4611925 -0.4120078 0.0615582 0.0969104 0.1490858 0.1814531 0.1939568 0.2574455 0.2608937 0.3153760 0.3551882 0.3746789 0.3954528 0.4042179 0.4377827 0.4814217 0.4982471 0.5593872 0.6853135 0.7705002 0.8070777 0.8803877 0.9012729 0.9367469 0.9677660 0.9985381 1.0265727 1.0840026 1.1069591 1.1681327 1.2376103 1.3383138 1.3686908 1.4478445 1.5145163 1.5405620 1.5893376 1.5931416 1.6470400 1.6761206 1.7191867 1.7434801 1.7805918 1.9126710 1.9294205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.45455 84 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4685124 -3.4673789 -3.4623170 -3.4612066 -3.4582877 -3.4568657 -2.9968869 -2.9966152 -2.2002385 -2.2001651 -2.1998349 -2.1998073 -2.1984765 -2.1984520 -2.1984254 -2.1984029 -2.1973204 -2.1972945 -0.4585341 -0.4156575 0.0732558 0.0854883 0.1533966 0.1807341 0.1958867 0.2594856 0.2605798 0.3120033 0.3557231 0.3745803 0.3957984 0.4042450 0.4354171 0.4785326 0.4936884 0.5539130 0.7122646 0.7494193 0.8023630 0.8700141 0.9151642 0.9440151 0.9569404 0.9993974 1.0358623 1.0719994 1.1338305 1.1801461 1.2090151 1.3075991 1.4282752 1.4729343 1.5031002 1.5829182 1.5878761 1.5979414 1.6036989 1.6624954 1.6787258 1.7218031 1.7580757 1.8862290 1.9493189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7491.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4281.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 582.221 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.00000 85 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4681288 -3.4667793 -3.4629274 -3.4616017 -3.4581705 -3.4569748 -2.9968620 -2.9966267 -2.2002021 -2.2001466 -2.1998671 -2.1998593 -2.1985584 -2.1984942 -2.1984442 -2.1983831 -2.1973198 -2.1972750 -0.4601189 -0.3947813 0.0473548 0.1058625 0.1142308 0.1689334 0.1952334 0.2444769 0.2704054 0.3371516 0.3389068 0.3734423 0.3841387 0.3940950 0.4671771 0.4768866 0.4847694 0.5736143 0.7202127 0.7280631 0.8219233 0.9086732 0.9095385 0.9418692 0.9753083 0.9803491 1.0131290 1.0986899 1.1177954 1.1307507 1.1754723 1.2882639 1.3493210 1.4618898 1.5037714 1.5630431 1.5731294 1.6402303 1.7404552 1.7696474 1.7914801 1.8232951 1.8911341 1.9315933 1.9591508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.09091 86 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4681285 -3.4667789 -3.4629276 -3.4616014 -3.4581701 -3.4569751 -2.9968617 -2.9966270 -2.2002021 -2.2001401 -2.1998598 -2.1998437 -2.1985318 -2.1984792 -2.1984579 -2.1983873 -2.1973138 -2.1972701 -0.4593785 -0.3959119 0.0476810 0.1054097 0.1152688 0.1707016 0.1946715 0.2453020 0.2703689 0.3320648 0.3428345 0.3734069 0.3842138 0.3940645 0.4571025 0.4799827 0.4947126 0.5709554 0.6932875 0.7514820 0.8233719 0.8905292 0.9138427 0.9433345 0.9795538 0.9855680 1.0139332 1.0838275 1.1204255 1.1570886 1.1732288 1.2990615 1.3446513 1.4618117 1.4960031 1.5411276 1.5799482 1.6494705 1.7424187 1.7746596 1.7830421 1.8248749 1.8904915 1.9336888 1.9567559 1.9896790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3727.476 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.18182 87 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4681287 -3.4667789 -3.4629274 -3.4616010 -3.4581690 -3.4569765 -2.9968609 -2.9966278 -2.2002061 -2.2001249 -2.1998616 -2.1998415 -2.1985268 -2.1984947 -2.1984516 -2.1984027 -2.1973187 -2.1972889 -0.4572614 -0.3990683 0.0490023 0.0998740 0.1228618 0.1747170 0.1932341 0.2474570 0.2702559 0.3254899 0.3459967 0.3732910 0.3844070 0.3940084 0.4467477 0.4823590 0.5086132 0.5651750 0.6671600 0.7684976 0.8238582 0.8722616 0.9160143 0.9249594 0.9778657 1.0177428 1.0192635 1.0752168 1.1276751 1.1588189 1.2058859 1.3123375 1.3479148 1.4307205 1.5106656 1.5270085 1.5635713 1.6638964 1.7285890 1.7535624 1.7935811 1.8431328 1.8766839 1.9181737 1.9508213 1.9818350 1.9989853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.27273 88 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4681283 -3.4667786 -3.4629269 -3.4616008 -3.4581687 -3.4569767 -2.9968598 -2.9966288 -2.2001873 -2.2001223 -2.1998510 -2.1998278 -2.1985061 -2.1984844 -2.1984281 -2.1983958 -2.1973071 -2.1972808 -0.4541190 -0.4035552 0.0519190 0.0910250 0.1351442 0.1786678 0.1913884 0.2501941 0.2700647 0.3188328 0.3474146 0.3731460 0.3846906 0.3940032 0.4418169 0.4847357 0.5112837 0.5621848 0.6543749 0.7716527 0.8145707 0.8651364 0.8946252 0.9383039 0.9627436 1.0288276 1.0544767 1.0857504 1.1325937 1.1504958 1.2383339 1.3057726 1.3824972 1.3990693 1.4931372 1.5501879 1.5657778 1.6526882 1.6935454 1.7418427 1.7855989 1.8124741 1.8715286 1.9165092 1.9486230 1.9648050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3582.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.36364 89 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4681280 -3.4667784 -3.4629272 -3.4616010 -3.4581690 -3.4569761 -2.9968588 -2.9966297 -2.2001926 -2.2001324 -2.1998403 -2.1998232 -2.1984948 -2.1984678 -2.1984162 -2.1983924 -2.1973058 -2.1972776 -0.4506859 -0.4082082 0.0567391 0.0813396 0.1481626 0.1810119 0.1893663 0.2526684 0.2698262 0.3131590 0.3473749 0.3730671 0.3849873 0.3940715 0.4427468 0.4834019 0.5048147 0.5605438 0.6624158 0.7541492 0.8053190 0.8638115 0.8842940 0.9375484 0.9646657 1.0425010 1.0726074 1.1145449 1.1216127 1.1616106 1.2206707 1.3319623 1.3626208 1.4349916 1.4863652 1.5466085 1.5908156 1.6349679 1.6651868 1.7192065 1.7611626 1.7717723 1.8385646 1.9269395 1.9541977 1.9735585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3184.027 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.45455 90 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4681281 -3.4667783 -3.4629273 -3.4616013 -3.4581701 -3.4569765 -2.9968582 -2.9966303 -2.2001857 -2.2001334 -2.1998398 -2.1998087 -2.1984960 -2.1984754 -2.1984149 -2.1984044 -2.1973111 -2.1972860 -0.4482570 -0.4113555 0.0633075 0.0721224 0.1574713 0.1815711 0.1875369 0.2541415 0.2696461 0.3098087 0.3468753 0.3730597 0.3851858 0.3941470 0.4473409 0.4755203 0.5028667 0.5575580 0.6877392 0.7217279 0.8033071 0.8610992 0.8865426 0.9242287 0.9761680 1.0597378 1.0843714 1.0981084 1.1413615 1.1799223 1.1932327 1.3146913 1.3989197 1.4464179 1.4945855 1.5519492 1.5838105 1.6202575 1.6498044 1.7014775 1.7566555 1.7636777 1.7984421 1.9148753 1.9436822 1.9924590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3280.669 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.00000 91 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4676449 -3.4661202 -3.4635974 -3.4620948 -3.4580338 -3.4571045 -2.9968295 -2.9966465 -2.2001899 -2.2001375 -2.1998738 -2.1998647 -2.1985329 -2.1984987 -2.1984267 -2.1983904 -2.1972825 -2.1972731 -0.4474674 -0.3949872 0.0604006 0.0835222 0.1009357 0.1670081 0.2014985 0.2405233 0.2816690 0.3325901 0.3399790 0.3674581 0.3750311 0.3828951 0.4527940 0.4637821 0.4905611 0.5675500 0.7284755 0.7414242 0.8284593 0.8887406 0.9366604 0.9367451 0.9441906 0.9687853 1.0404680 1.0831727 1.1250035 1.1525364 1.2252482 1.2528877 1.3460307 1.4313195 1.5696295 1.5904153 1.6123613 1.6909980 1.7544243 1.7912438 1.7981431 1.8355454 1.8381256 1.8848576 1.9751386 1.9767272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3280.669 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.09091 92 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4676449 -3.4661199 -3.4635972 -3.4620943 -3.4580334 -3.4571046 -2.9968292 -2.9966467 -2.2001894 -2.2001405 -2.1998667 -2.1998509 -2.1985451 -2.1984957 -2.1984438 -2.1983889 -2.1973123 -2.1972740 -0.4468300 -0.3958410 0.0565555 0.0843294 0.1045908 0.1688526 0.2010282 0.2411082 0.2816089 0.3297333 0.3412874 0.3672632 0.3751103 0.3828893 0.4460893 0.4734999 0.4929342 0.5658322 0.7030975 0.7588062 0.8293055 0.8811750 0.9114806 0.9296976 0.9605767 0.9849190 1.0483888 1.0825757 1.1339574 1.1575998 1.2292844 1.2600499 1.3384714 1.4372345 1.5333820 1.5921628 1.6150894 1.6973325 1.7523976 1.7777203 1.7981251 1.8246982 1.8567983 1.9134172 1.9392409 1.9994179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 5536.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.18182 93 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4676449 -3.4661205 -3.4635974 -3.4620942 -3.4580333 -3.4571052 -2.9968286 -2.9966473 -2.2001921 -2.2001260 -2.1998751 -2.1998477 -2.1985308 -2.1984994 -2.1984365 -2.1984025 -2.1973045 -2.1972793 -0.4450096 -0.3982402 0.0506599 0.0800330 0.1173422 0.1731240 0.1997920 0.2426367 0.2814322 0.3241866 0.3423703 0.3667258 0.3753067 0.3829067 0.4410887 0.4839360 0.5020310 0.5612674 0.6721623 0.7679797 0.8268528 0.8590467 0.8933262 0.9336590 0.9454878 1.0314988 1.0631743 1.0875553 1.1457752 1.1777732 1.2273926 1.2914722 1.3224060 1.4339615 1.5047521 1.5651663 1.6055980 1.6910890 1.7412286 1.7839186 1.8069773 1.8112592 1.8824020 1.9066868 1.9525190 1.9806181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.27273 94 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4676445 -3.4661203 -3.4635972 -3.4620936 -3.4580330 -3.4571058 -2.9968278 -2.9966481 -2.2001787 -2.2001181 -2.1998655 -2.1998338 -2.1985250 -2.1984987 -2.1984205 -2.1984007 -2.1973008 -2.1972726 -0.4423124 -0.4016917 0.0470357 0.0719911 0.1343878 0.1773095 0.1981299 0.2445891 0.2811843 0.3182186 0.3417676 0.3660699 0.3755898 0.3829846 0.4421604 0.4886732 0.5129720 0.5572089 0.6493204 0.7589692 0.8153962 0.8469174 0.8762501 0.9245711 0.9582100 1.0622345 1.0896021 1.1044424 1.1547380 1.1926151 1.2281808 1.3027852 1.3433596 1.4099029 1.4837160 1.5526907 1.5840099 1.6661386 1.7399857 1.7531589 1.8165074 1.8347466 1.8736084 1.8962438 1.9359966 1.9920425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.36364 95 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4676443 -3.4661197 -3.4635977 -3.4620939 -3.4580327 -3.4571057 -2.9968270 -2.9966488 -2.2001797 -2.2001255 -2.1998575 -2.1998293 -2.1985102 -2.1984995 -2.1984113 -2.1983961 -2.1973000 -2.1972686 -0.4393705 -0.4053244 0.0465599 0.0634325 0.1512600 0.1791560 0.1963349 0.2463655 0.2809300 0.3131101 0.3400853 0.3655819 0.3758633 0.3830780 0.4492333 0.4876753 0.5146571 0.5584366 0.6439113 0.7302783 0.8086044 0.8446775 0.8668801 0.9046222 0.9851173 1.0763154 1.1106762 1.1402392 1.1658806 1.1811066 1.2248081 1.3122486 1.3704425 1.4076515 1.4558233 1.5391531 1.5796816 1.6321748 1.7223654 1.7507110 1.8233604 1.8328977 1.8475263 1.8824057 1.9355048 1.9755437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.45455 96 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4676437 -3.4661196 -3.4635984 -3.4620945 -3.4580350 -3.4571057 -2.9968265 -2.9966492 -2.2001828 -2.2001267 -2.1998558 -2.1998324 -2.1985372 -2.1984985 -2.1984186 -2.1984018 -2.1973105 -2.1973077 -0.4372889 -0.4078149 0.0488120 0.0563710 0.1642779 0.1773021 0.1949825 0.2474222 0.2807650 0.3101013 0.3387016 0.3653450 0.3760330 0.3831387 0.4606043 0.4781442 0.5136373 0.5597048 0.6586197 0.6966235 0.8070922 0.8450062 0.8646105 0.8907469 1.0016946 1.0926662 1.1206859 1.1603636 1.1622013 1.1773478 1.2193956 1.3247815 1.3677647 1.4098253 1.4699463 1.5383516 1.5519673 1.6106021 1.7029549 1.7655620 1.8276981 1.8366345 1.8444604 1.8721975 1.8877560 1.9514114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3564.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.00000 97 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4670745 -3.4654224 -3.4643051 -3.4626689 -3.4578837 -3.4572484 -2.9967953 -2.9966702 -2.2001622 -2.2001281 -2.1998681 -2.1998449 -2.1985150 -2.1985111 -2.1983989 -2.1983820 -2.1972816 -2.1972740 -0.4344282 -0.3975053 0.0619137 0.0657076 0.1036996 0.1625083 0.2082642 0.2353006 0.2943796 0.3291049 0.3419814 0.3569855 0.3681067 0.3721618 0.4434014 0.4509290 0.5018341 0.5580325 0.7406479 0.7518652 0.8373832 0.8746685 0.9156504 0.9237436 0.9576286 0.9636420 1.0306046 1.0748734 1.1267867 1.1943477 1.2353784 1.3016167 1.3368563 1.4235969 1.6115917 1.6195240 1.6709456 1.6909874 1.7357686 1.7366176 1.7741399 1.8169454 1.8485475 1.9117803 1.9310696 1.9678634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.09091 98 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4670751 -3.4654231 -3.4643055 -3.4626694 -3.4578841 -3.4572480 -2.9967952 -2.9966703 -2.2001693 -2.2001374 -2.1998760 -2.1998545 -2.1985393 -2.1985088 -2.1984319 -2.1983960 -2.1973027 -2.1972755 -0.4339355 -0.3980528 0.0548579 0.0666814 0.1097649 0.1648563 0.2079177 0.2356557 0.2942991 0.3276686 0.3415496 0.3565714 0.3681649 0.3721828 0.4399551 0.4595109 0.5034554 0.5574009 0.7176201 0.7621165 0.8359300 0.8679660 0.8949755 0.9254874 0.9456073 0.9954250 1.0461890 1.0786648 1.1299160 1.2053202 1.2403229 1.3001670 1.3334646 1.4269439 1.5604379 1.6401908 1.6475094 1.7010378 1.7184167 1.7334500 1.7841976 1.8198507 1.8694739 1.9052336 1.9467308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3727.476 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.18182 99 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4670755 -3.4654232 -3.4643052 -3.4626694 -3.4578835 -3.4572493 -2.9967948 -2.9966707 -2.2001704 -2.2001262 -2.1998813 -2.1998618 -2.1985433 -2.1985122 -2.1984324 -2.1984188 -2.1973101 -2.1972904 -0.4325316 -0.3996032 0.0458002 0.0619756 0.1243863 0.1704520 0.2070103 0.2365912 0.2940971 0.3240033 0.3400512 0.3554959 0.3683036 0.3722530 0.4400791 0.4733500 0.5086623 0.5554471 0.6846358 0.7598976 0.8295104 0.8455532 0.8774215 0.9142698 0.9523128 1.0398902 1.0727495 1.0938766 1.1398870 1.2265482 1.2623794 1.2960537 1.3240189 1.4296423 1.5143226 1.5889592 1.6196638 1.6880595 1.7115301 1.7489610 1.7799773 1.8343037 1.9006294 1.9439391 1.9610735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3727.476 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.27273 100 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4670748 -3.4654231 -3.4643063 -3.4626696 -3.4578843 -3.4572496 -2.9967942 -2.9966713 -2.2001732 -2.2001262 -2.1998829 -2.1998503 -2.1985521 -2.1985204 -2.1984241 -2.1984080 -2.1973129 -2.1972771 -0.4304614 -0.4018667 0.0390847 0.0542533 0.1418871 0.1763571 0.2057792 0.2378073 0.2938255 0.3193895 0.3374309 0.3542884 0.3684966 0.3723354 0.4461380 0.4853201 0.5177462 0.5527158 0.6545173 0.7377493 0.8181518 0.8347836 0.8624601 0.8938320 0.9804498 1.0677945 1.0971713 1.1293330 1.1547887 1.2434624 1.2894156 1.3025327 1.3140024 1.4191783 1.4780424 1.5577968 1.5709407 1.6603718 1.6940554 1.7527395 1.7954908 1.8545148 1.9177587 1.9380647 1.9588828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7491.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4281.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 582.221 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.36364 101 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4670747 -3.4654226 -3.4643064 -3.4626698 -3.4578843 -3.4572502 -2.9967936 -2.9966717 -2.2001693 -2.2001252 -2.1998830 -2.1998528 -2.1985448 -2.1985351 -2.1984179 -2.1984069 -2.1973130 -2.1972772 -0.4282149 -0.4042920 0.0356707 0.0465474 0.1584691 0.1798541 0.2044372 0.2389505 0.2935695 0.3151987 0.3344724 0.3534151 0.3686740 0.3724075 0.4573224 0.4901431 0.5251119 0.5536164 0.6362160 0.7034684 0.8130516 0.8305898 0.8534779 0.8748273 1.0088645 1.0811746 1.1181873 1.1664355 1.1734891 1.2521871 1.2856826 1.2988919 1.3584148 1.4009073 1.4344951 1.5395326 1.5532384 1.6107650 1.6958472 1.7506614 1.8079306 1.8346591 1.9153775 1.9246725 1.9728762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.45455 102 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4670740 -3.4654227 -3.4643063 -3.4626703 -3.4578846 -3.4572496 -2.9967933 -2.9966720 -2.2001754 -2.2001129 -2.1998830 -2.1998465 -2.1985454 -2.1985166 -2.1984169 -2.1983993 -2.1973072 -2.1972927 -0.4266308 -0.4059830 0.0353826 0.0409001 0.1712401 0.1788412 0.2034005 0.2396629 0.2934194 0.3126810 0.3324969 0.3529954 0.3687859 0.3724408 0.4716462 0.4848585 0.5252763 0.5589805 0.6365352 0.6719322 0.8117508 0.8295028 0.8502494 0.8622892 1.0249015 1.0932951 1.1334448 1.1617890 1.2043290 1.2539094 1.2792991 1.3231057 1.3588050 1.3819766 1.4359072 1.5140570 1.5441045 1.5935490 1.6972017 1.7480227 1.7775474 1.8543204 1.9114424 1.9252333 1.9622519 1.9726454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4073.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.00000 103 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4664361 -3.4650296 -3.4647077 -3.4633090 -3.4577258 -3.4574034 -2.9967611 -2.9966976 -2.2001403 -2.2001341 -2.1998719 -2.1998575 -2.1985225 -2.1985053 -2.1983982 -2.1983900 -2.1972854 -2.1972749 -0.4219960 -0.4028819 0.0549338 0.0553269 0.1197223 0.1526812 0.2152873 0.2291055 0.3078247 0.3270976 0.3425700 0.3464097 0.3628363 0.3639166 0.4386969 0.4424229 0.5156580 0.5453617 0.7519052 0.7579702 0.8497337 0.8682634 0.8959239 0.9025799 0.9573723 0.9726775 1.0330272 1.0675430 1.1295938 1.1593218 1.3245054 1.3267415 1.3406532 1.4647839 1.5594325 1.6246987 1.6605938 1.7017866 1.7021775 1.7679288 1.7745107 1.7912920 1.8427743 1.9045442 1.9288840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.09091 104 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4664364 -3.4650295 -3.4647080 -3.4633093 -3.4577256 -3.4574039 -2.9967611 -2.9966977 -2.2001492 -2.2001329 -2.1998707 -2.1998649 -2.1985223 -2.1985136 -2.1984150 -2.1983910 -2.1972919 -2.1972811 -0.4216973 -0.4031180 0.0495133 0.0545518 0.1250487 0.1558605 0.2150873 0.2292537 0.3077456 0.3264620 0.3413747 0.3456555 0.3628234 0.3639369 0.4385875 0.4485082 0.5169824 0.5456443 0.7341181 0.7591080 0.8423520 0.8578589 0.8850869 0.9054739 0.9559940 0.9911630 1.0514949 1.0764956 1.1301079 1.1698096 1.3225303 1.3330352 1.3420127 1.4626429 1.5579970 1.5920860 1.6424629 1.6684079 1.6999034 1.7527886 1.7920933 1.8291656 1.8453530 1.9233583 1.9656106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7491.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4281.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.979 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.18182 105 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4664360 -3.4650299 -3.4647081 -3.4633104 -3.4577258 -3.4574034 -2.9967608 -2.9966979 -2.2001571 -2.2001330 -2.1998886 -2.1998676 -2.1985573 -2.1985202 -2.1984253 -2.1984168 -2.1973094 -2.1972889 -0.4208516 -0.4037949 0.0411678 0.0486698 0.1378963 0.1635986 0.2145614 0.2296430 0.3075309 0.3245482 0.3383904 0.3436958 0.3628171 0.3639820 0.4433332 0.4605761 0.5209432 0.5462926 0.7025479 0.7439032 0.8315363 0.8377735 0.8712792 0.8907030 0.9749068 1.0261220 1.0811295 1.1023168 1.1359169 1.1995743 1.3229552 1.3418408 1.3453315 1.4557627 1.5351880 1.5678336 1.5836715 1.6267585 1.6814444 1.7039171 1.8285888 1.8735603 1.9125598 1.9592941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3727.476 Mflops Seclr4(Backtransform (CPU)) : 0.010 580.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.27273 106 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4664354 -3.4650305 -3.4647078 -3.4633105 -3.4577262 -3.4574040 -2.9967605 -2.9966981 -2.2001556 -2.2001244 -2.1998894 -2.1998712 -2.1985510 -2.1985239 -2.1984187 -2.1984107 -2.1973103 -2.1972840 -0.4196187 -0.4048066 0.0335927 0.0409228 0.1532041 0.1723467 0.2138504 0.2301711 0.3072489 0.3216140 0.3345648 0.3415611 0.3628405 0.3640227 0.4533261 0.4747815 0.5274598 0.5469429 0.6683899 0.7128678 0.8216789 0.8292998 0.8549164 0.8704178 1.0062059 1.0561971 1.1010792 1.1315303 1.1636132 1.2421806 1.3188704 1.3430581 1.3560539 1.4426188 1.4937039 1.5369716 1.5626540 1.5918774 1.6407908 1.6675526 1.8685318 1.9039140 1.9606431 1.9735781 1.9832260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7566.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3783.017 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.36364 107 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4664361 -3.4650304 -3.4647081 -3.4633107 -3.4577268 -3.4574047 -2.9967603 -2.9966984 -2.2001595 -2.2001254 -2.1998940 -2.1998767 -2.1985615 -2.1985466 -2.1984143 -2.1984039 -2.1973100 -2.1972967 -0.4183003 -0.4059225 0.0285588 0.0339455 0.1671781 0.1789219 0.2130946 0.2307059 0.3069851 0.3185349 0.3308988 0.3400783 0.3628803 0.3640436 0.4668959 0.4863457 0.5348387 0.5487299 0.6405344 0.6773050 0.8174865 0.8240004 0.8440864 0.8530705 1.0333096 1.0729480 1.1227157 1.1505592 1.2082086 1.2814119 1.3113948 1.3355886 1.3742480 1.4246659 1.4429742 1.5138719 1.5554430 1.5761968 1.6043181 1.6523784 1.8504534 1.8948714 1.9419320 1.9989942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7715.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3857.926 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.45455 108 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4664363 -3.4650307 -3.4647081 -3.4633113 -3.4577266 -3.4574044 -2.9967601 -2.9966985 -2.2001662 -2.2001384 -2.1998971 -2.1998915 -2.1985715 -2.1985401 -2.1984256 -2.1984118 -2.1973082 -2.1972989 -0.4173819 -0.4067208 0.0266015 0.0294329 0.1770119 0.1809538 0.2125215 0.2310732 0.3068219 0.3165426 0.3286234 0.3393808 0.3629117 0.3640505 0.4804502 0.4894869 0.5369719 0.5547483 0.6275719 0.6493457 0.8164384 0.8207119 0.8398853 0.8425215 1.0464586 1.0811957 1.1453594 1.1600793 1.2348828 1.2926871 1.3223570 1.3362826 1.3827999 1.4011778 1.4183805 1.4875271 1.5542716 1.5648814 1.6077097 1.6416182 1.8109245 1.8674530 1.9723619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7491.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3745.929 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.00000 109 MATRIX SIZE 608 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4657485 -3.4657485 -3.4639970 -3.4639970 -3.4575644 -3.4575644 -2.9967282 -2.9967282 -2.2001659 -2.2001659 -2.1998956 -2.1998956 -2.1985371 -2.1985371 -2.1984053 -2.1984053 -2.1972941 -2.1972941 -0.4111967 -0.4111967 0.0517859 0.0517859 0.1376313 0.1376313 0.2223228 0.2223228 0.3202770 0.3202770 0.3420889 0.3420889 0.3607577 0.3607577 0.4384057 0.4384057 0.5306940 0.5306940 0.7582208 0.7582208 0.8629213 0.8629213 0.8888277 0.8888277 0.9646671 0.9646671 1.0525724 1.0525724 1.1378444 1.1378444 1.3277040 1.3277040 1.4403602 1.4403602 1.5556856 1.5556856 1.6827142 1.6827142 1.7296608 1.7296608 1.8009265 1.8009265 1.8630151 1.8630151 1.9711523 1.9711523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.09091 110 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4657473 -3.4657473 -3.4639964 -3.4639964 -3.4575646 -3.4575646 -2.9967282 -2.9967282 -2.2001350 -2.2001350 -2.1998805 -2.1998805 -2.1985200 -2.1985200 -2.1984150 -2.1984150 -2.1972898 -2.1972898 -0.4111429 -0.4111429 0.0487368 0.0487368 0.1418433 0.1418433 0.2222865 0.2222865 0.3201459 0.3201459 0.3408722 0.3408722 0.3607263 0.3607263 0.4415177 0.4415177 0.5316177 0.5316177 0.7491345 0.7491345 0.8491541 0.8491541 0.8898458 0.8898458 0.9732304 0.9732304 1.0674430 1.0674430 1.1423882 1.1423882 1.3307150 1.3307150 1.4414710 1.4414710 1.5512238 1.5512238 1.6351566 1.6351566 1.7315598 1.7315598 1.8148999 1.8148999 1.8903706 1.8903706 1.9914265 1.9914265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.18182 111 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4657474 -3.4657474 -3.4639963 -3.4639963 -3.4575637 -3.4575637 -2.9967282 -2.9967282 -2.2001348 -2.2001348 -2.1998776 -2.1998776 -2.1985144 -2.1985144 -2.1984179 -2.1984179 -2.1972968 -2.1972968 -0.4110003 -0.4110003 0.0416230 0.0416230 0.1521425 0.1521425 0.2221906 0.2221906 0.3197392 0.3197392 0.3377018 0.3377018 0.3606654 0.3606654 0.4502900 0.4502900 0.5342329 0.5342329 0.7233790 0.7233790 0.8339548 0.8339548 0.8757790 0.8757790 1.0008078 1.0008078 1.0936252 1.0936252 1.1620171 1.1620171 1.3367925 1.3367925 1.4449569 1.4449569 1.5376313 1.5376313 1.5771161 1.5771161 1.6800290 1.6800290 1.8781428 1.8781428 1.9336776 1.9336776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7491.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3745.929 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.27273 112 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4657473 -3.4657473 -3.4639967 -3.4639967 -3.4575644 -3.4575644 -2.9967281 -2.9967281 -2.2001354 -2.2001354 -2.1998812 -2.1998812 -2.1985320 -2.1985320 -2.1984215 -2.1984215 -2.1972951 -2.1972951 -0.4108132 -0.4108132 0.0338562 0.0338562 0.1642596 0.1642596 0.2220695 0.2220695 0.3190557 0.3190557 0.3337611 0.3337611 0.3606184 0.3606184 0.4631779 0.4631779 0.5381691 0.5381691 0.6887011 0.6887011 0.8257614 0.8257614 0.8568716 0.8568716 1.0329038 1.0329038 1.1132131 1.1132131 1.2019067 1.2019067 1.3375149 1.3375149 1.4514449 1.4514449 1.5063006 1.5063006 1.5451328 1.5451328 1.6270491 1.6270491 1.9244468 1.9244468 1.9638848 1.9638848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7640.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4366.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 580.543 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.36364 113 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4657480 -3.4657480 -3.4639970 -3.4639970 -3.4575653 -3.4575653 -2.9967281 -2.9967281 -2.2001451 -2.2001451 -2.1998939 -2.1998939 -2.1985683 -2.1985683 -2.1984130 -2.1984130 -2.1973018 -2.1973018 -0.4106402 -0.4106402 0.0277214 0.0277214 0.1745999 0.1745999 0.2219663 0.2219663 0.3181622 0.3181622 0.3304008 0.3304008 0.3605955 0.3605955 0.4772987 0.4772987 0.5429484 0.5429484 0.6551973 0.6551973 0.8213150 0.8213150 0.8423216 0.8423216 1.0557904 1.0557904 1.1339205 1.1339205 1.2461835 1.2461835 1.3293111 1.3293111 1.4563270 1.4563270 1.4669871 1.4669871 1.5389337 1.5389337 1.5893422 1.5893422 1.8853064 1.8853064 1.9966104 1.9966104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 616 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7791.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7791.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4452.284 Mflops Seclr4(Backtransform (CPU)) : 0.010 569.184 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.45455 114 MATRIX SIZE 616 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4657483 -3.4657483 -3.4639972 -3.4639972 -3.4575654 -3.4575654 -2.9967281 -2.9967281 -2.2001554 -2.2001554 -2.1998967 -2.1998967 -2.1985722 -2.1985722 -2.1984209 -2.1984209 -2.1973080 -2.1973080 -0.4105373 -0.4105373 0.0244047 0.0244047 0.1805254 0.1805254 0.2219098 0.2219098 0.3174259 0.3174259 0.3285764 0.3285764 0.3605898 0.3605898 0.4873463 0.4873463 0.5472848 0.5472848 0.6329102 0.6329102 0.8187915 0.8187915 0.8351042 0.8351042 1.0653620 1.0653620 1.1545741 1.1545741 1.2652328 1.2652328 1.3361069 1.3361069 1.4204261 1.4204261 1.4698197 1.4698197 1.5381645 1.5381645 1.5753871 1.5753871 1.8447053 1.8447053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.00000 115 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4690595 -3.4678731 -3.4618078 -3.4606477 -3.4584144 -3.4567439 -2.9969235 -2.9965952 -2.2002770 -2.2001293 -2.1998365 -2.1997962 -2.1984828 -2.1984584 -2.1984322 -2.1983443 -2.1973173 -2.1973126 -0.4837917 -0.3985331 0.0165988 0.1370809 0.1577878 0.1817627 0.2042785 0.2456226 0.2508685 0.3299857 0.3634790 0.3680182 0.4052836 0.4158727 0.4724556 0.5044998 0.5375457 0.5486717 0.7055253 0.7654487 0.7798326 0.8397976 0.8710337 0.9055468 0.9362500 0.9973015 1.0566878 1.1288154 1.1537691 1.1649759 1.2305172 1.2573984 1.3660418 1.3906028 1.4844449 1.5079225 1.5609185 1.6157154 1.6307657 1.6728164 1.7017041 1.7786743 1.8201131 1.9201851 1.9295562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.09091 116 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4690594 -3.4678735 -3.4618079 -3.4606481 -3.4584142 -3.4567452 -2.9969231 -2.9965956 -2.2003031 -2.2001352 -2.1998317 -2.1997844 -2.1984811 -2.1984713 -2.1984378 -2.1983547 -2.1973342 -2.1973125 -0.4829206 -0.4001307 0.0199704 0.1352680 0.1579123 0.1798925 0.2068178 0.2470826 0.2509622 0.3293787 0.3635815 0.3680454 0.4054505 0.4158543 0.4726287 0.4903024 0.5432514 0.5489126 0.6995702 0.7708021 0.7893115 0.8395240 0.8685975 0.9050554 0.9413910 1.0007798 1.0541505 1.0976922 1.1594028 1.1909484 1.2224979 1.2645860 1.3609981 1.4020584 1.4850399 1.5068057 1.5653490 1.5757813 1.6284264 1.6881238 1.7308508 1.7925658 1.8205716 1.8981162 1.9012152 1.9590785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.18182 117 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4690606 -3.4678742 -3.4618082 -3.4606485 -3.4584121 -3.4567491 -2.9969219 -2.9965967 -2.2003009 -2.2001547 -2.1998174 -2.1997917 -2.1985026 -2.1984869 -2.1984414 -2.1983801 -2.1973506 -2.1973144 -0.4804280 -0.4045420 0.0295612 0.1300013 0.1583268 0.1760823 0.2124679 0.2499587 0.2521537 0.3276026 0.3638776 0.3680454 0.4059452 0.4158045 0.4677260 0.4731917 0.5297880 0.5612746 0.6931758 0.7796467 0.8139677 0.8397803 0.8623147 0.9038886 0.9501428 1.0094860 1.0403337 1.0781756 1.1404833 1.2084664 1.2394056 1.2806239 1.3649543 1.4097527 1.4672640 1.5035324 1.5801530 1.5802926 1.5862418 1.7317487 1.7392987 1.7717572 1.8478801 1.8656375 1.8694362 1.9205994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3564.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.27273 118 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4690593 -3.4678725 -3.4618081 -3.4606485 -3.4584122 -3.4567486 -2.9969204 -2.9965981 -2.2002748 -2.2001521 -2.1998141 -2.1997736 -2.1984769 -2.1984544 -2.1984109 -2.1983871 -2.1973175 -2.1972921 -0.4767270 -0.4106906 0.0439140 0.1216591 0.1590364 0.1723995 0.2186740 0.2505283 0.2567360 0.3248251 0.3643080 0.3678414 0.4067045 0.4157406 0.4475810 0.4743277 0.5135933 0.5627215 0.6995636 0.7855096 0.8316076 0.8530383 0.8572418 0.9032530 0.9540840 0.9927135 1.0550416 1.0734411 1.1047766 1.2048217 1.2903575 1.2905761 1.3749899 1.4029956 1.4496346 1.4996168 1.5652415 1.6073863 1.6218821 1.7016873 1.7152176 1.7292994 1.8095536 1.8753910 1.9050236 1.9471033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.36364 119 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4690599 -3.4678723 -3.4618081 -3.4606505 -3.4584126 -3.4567494 -2.9969191 -2.9965995 -2.2002516 -2.2001592 -2.1998214 -2.1997997 -2.1984994 -2.1984589 -2.1984184 -2.1983920 -2.1973212 -2.1973032 -0.4726905 -0.4169170 0.0609019 0.1105653 0.1598268 0.1696780 0.2238053 0.2506121 0.2611970 0.3217184 0.3647230 0.3673260 0.4075467 0.4156516 0.4332738 0.4764224 0.4988134 0.5567749 0.7176263 0.7864933 0.8318288 0.8416163 0.8893695 0.9129296 0.9484128 0.9776093 1.0580606 1.0623218 1.0938540 1.2132611 1.2810072 1.3386410 1.3537508 1.4270316 1.4615054 1.4996492 1.5574175 1.6136168 1.6370699 1.6498671 1.6804248 1.7230790 1.8078583 1.8547576 1.9152095 1.9482013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3564.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.45455 120 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4690600 -3.4678720 -3.4618085 -3.4606506 -3.4584126 -3.4567491 -2.9969183 -2.9966002 -2.2002479 -2.2001609 -2.1998110 -2.1998035 -2.1984742 -2.1984410 -2.1984089 -2.1983978 -2.1973124 -2.1972967 -0.4698472 -0.4210367 0.0776270 0.0975253 0.1603695 0.1682605 0.2267085 0.2506435 0.2637772 0.3195683 0.3649800 0.3668045 0.4081329 0.4155798 0.4261416 0.4802372 0.4878274 0.5515420 0.7362172 0.7822439 0.8311094 0.8326418 0.8948199 0.9391388 0.9555519 0.9759148 1.0073510 1.0580086 1.1195401 1.2288132 1.2604051 1.3181260 1.3938879 1.4513804 1.4929856 1.5091289 1.5399336 1.5856434 1.5890686 1.6047526 1.7280255 1.7530946 1.8151290 1.8415405 1.8655670 1.9047006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.00000 121 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4690546 -3.4673208 -3.4623652 -3.4606691 -3.4583469 -3.4568086 -2.9969055 -2.9966030 -2.2002635 -2.2001153 -2.1998270 -2.1998228 -2.1985143 -2.1984683 -2.1984554 -2.1983704 -2.1973137 -2.1973007 -0.4767185 -0.3964441 0.0259753 0.1380210 0.1452913 0.1826570 0.1839010 0.2433583 0.2554005 0.3320904 0.3523584 0.3663334 0.3996833 0.4102598 0.4723150 0.5051112 0.5114505 0.5431083 0.7306556 0.7509006 0.7918754 0.8680997 0.8967321 0.9302422 0.9468536 0.9628204 1.0156577 1.1240903 1.1375957 1.1736915 1.2233044 1.3032519 1.3473043 1.3931711 1.4772829 1.5368356 1.5692261 1.5999200 1.6378044 1.7122671 1.7342899 1.8193051 1.8207501 1.9377181 1.9710640 1.9938521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.09091 122 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690542 -3.4673208 -3.4623648 -3.4606689 -3.4583459 -3.4568084 -2.9969051 -2.9966034 -2.2002655 -2.2001175 -2.1998214 -2.1998101 -2.1985010 -2.1984539 -2.1984436 -2.1983571 -2.1973129 -2.1973021 -0.4758762 -0.3979232 0.0289085 0.1347721 0.1469566 0.1790577 0.1883305 0.2447700 0.2554333 0.3306697 0.3531962 0.3664310 0.3997676 0.4102373 0.4723401 0.4871053 0.5215438 0.5452323 0.7168595 0.7661832 0.7971688 0.8650124 0.8922064 0.9307161 0.9494512 0.9710199 1.0132597 1.0948050 1.1663076 1.1741766 1.2191416 1.3065900 1.3495669 1.3979567 1.4782495 1.5339890 1.5611874 1.5946921 1.6501135 1.6903583 1.7727819 1.7964060 1.8415214 1.9153324 1.9512022 1.9648998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.18182 123 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690540 -3.4673211 -3.4623649 -3.4606686 -3.4583439 -3.4568111 -2.9969040 -2.9966044 -2.2002461 -2.2001325 -2.1998177 -2.1997990 -2.1984965 -2.1984772 -2.1984518 -2.1983733 -2.1973181 -2.1972995 -0.4734667 -0.4020185 0.0372303 0.1277355 0.1496347 0.1756245 0.1938882 0.2484380 0.2555490 0.3270014 0.3552020 0.3666659 0.4000006 0.4101688 0.4666838 0.4723907 0.5150178 0.5557804 0.7015829 0.7886954 0.8120483 0.8558365 0.8860907 0.9309234 0.9444954 0.9846080 1.0210456 1.0713156 1.1433117 1.2001726 1.2345691 1.3118925 1.3521397 1.4100698 1.4703926 1.5337849 1.5690489 1.5928302 1.6172649 1.7376028 1.7500581 1.7880817 1.8541347 1.8930575 1.9102715 1.9516767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7092.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3546.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.27273 124 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690546 -3.4673206 -3.4623649 -3.4606688 -3.4583441 -3.4568116 -2.9969027 -2.9966056 -2.2002352 -2.2001428 -2.1998061 -2.1997906 -2.1984996 -2.1984418 -2.1984354 -2.1983926 -2.1973085 -2.1972851 -0.4698879 -0.4077565 0.0496258 0.1185073 0.1523511 0.1728662 0.1993079 0.2527840 0.2559966 0.3222099 0.3575889 0.3669371 0.4003629 0.4100640 0.4493767 0.4720588 0.5019826 0.5616014 0.6997544 0.8011117 0.8353385 0.8476317 0.8815020 0.9309498 0.9362388 0.9786312 1.0401133 1.0727341 1.1069363 1.2036381 1.2795099 1.3083568 1.3623574 1.4088297 1.4724013 1.5359988 1.5754633 1.5940291 1.6251068 1.7022620 1.7466899 1.7530426 1.8287430 1.9024169 1.9151874 1.9664661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 6986.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3493.076 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.36364 125 MATRIX SIZE 594 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690543 -3.4673202 -3.4623647 -3.4606687 -3.4583442 -3.4568113 -2.9969014 -2.9966068 -2.2002277 -2.2001373 -2.1997976 -2.1997888 -2.1984934 -2.1984362 -2.1984242 -2.1983965 -2.1973017 -2.1972907 -0.4659802 -0.4136025 0.0642597 0.1075141 0.1547826 0.1709080 0.2036479 0.2547937 0.2582321 0.3176456 0.3598032 0.3670531 0.4007707 0.4099431 0.4368177 0.4708543 0.4913676 0.5592704 0.7142168 0.7997868 0.8222022 0.8721995 0.8893171 0.9269626 0.9348043 0.9746788 1.0259675 1.0648670 1.1134852 1.2122620 1.2758758 1.3361397 1.3679664 1.4109642 1.4973184 1.5325119 1.5568247 1.6061111 1.6528276 1.6615769 1.6956824 1.7306353 1.8439060 1.8745802 1.9079900 1.9736070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7056.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4032.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.45455 126 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690549 -3.4673205 -3.4623651 -3.4606686 -3.4583448 -3.4568117 -2.9969007 -2.9966076 -2.2002215 -2.2001458 -2.1997991 -2.1997961 -2.1984987 -2.1984430 -2.1984151 -2.1983957 -2.1973034 -2.1972929 -0.4632223 -0.4174928 0.0789167 0.0952566 0.1562911 0.1698909 0.2060676 0.2550693 0.2603871 0.3148149 0.3612551 0.3669672 0.4010612 0.4098619 0.4302078 0.4690650 0.4864452 0.5554446 0.7367554 0.7799363 0.8183850 0.8717164 0.9201754 0.9242929 0.9400461 0.9782524 1.0006190 1.0363845 1.1461279 1.2257033 1.2537332 1.3256903 1.4062026 1.4325331 1.5043864 1.5246715 1.5526392 1.6099315 1.6143960 1.6329738 1.7079227 1.7517763 1.8256859 1.8585517 1.8825295 1.9575314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3582.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.00000 127 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4689219 -3.4666954 -3.4629987 -3.4608162 -3.4582541 -3.4568944 -2.9968817 -2.9966142 -2.2001982 -2.2001102 -2.1998305 -2.1998256 -2.1985309 -2.1984791 -2.1984414 -2.1983742 -2.1973087 -2.1972824 -0.4672741 -0.3942536 0.0384876 0.1289551 0.1293682 0.1671467 0.1877740 0.2416175 0.2619701 0.3345601 0.3396382 0.3670244 0.3927066 0.4025533 0.4728455 0.4858002 0.4973411 0.5414700 0.7379233 0.7502659 0.8083860 0.8865845 0.9120851 0.9449550 0.9520206 0.9764187 0.9888952 1.0937108 1.1449077 1.1788521 1.1975669 1.3187522 1.3464525 1.4241968 1.4907077 1.5419876 1.5633142 1.5936997 1.6886695 1.7558270 1.7660900 1.8072227 1.8793505 1.9240136 1.9538668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3216.027 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.09091 128 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4689219 -3.4666956 -3.4629996 -3.4608165 -3.4582545 -3.4568939 -2.9968814 -2.9966145 -2.2002238 -2.2001190 -2.1998328 -2.1998289 -2.1985224 -2.1984815 -2.1984405 -2.1983729 -2.1973104 -2.1972816 -0.4664787 -0.3955637 0.0405719 0.1243478 0.1329740 0.1683114 0.1874801 0.2428411 0.2619658 0.3305890 0.3429037 0.3671256 0.3927379 0.4025101 0.4717057 0.4737641 0.5078625 0.5411755 0.7193429 0.7698353 0.8110779 0.8745367 0.9107179 0.9444153 0.9597561 0.9799297 0.9918871 1.0843821 1.1631488 1.1696333 1.1948353 1.3247058 1.3582221 1.4088115 1.4915677 1.5348553 1.5846887 1.5918384 1.6913459 1.7162061 1.7712992 1.8227575 1.8911343 1.9328494 1.9498878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.18182 129 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4689217 -3.4666955 -3.4629999 -3.4608169 -3.4582524 -3.4568963 -2.9968804 -2.9966154 -2.2002195 -2.2001361 -2.1998286 -2.1998208 -2.1985123 -2.1984773 -2.1984500 -2.1983851 -2.1973189 -2.1972869 -0.4642027 -0.3992060 0.0464539 0.1172585 0.1378242 0.1707321 0.1868933 0.2460656 0.2619533 0.3244360 0.3470870 0.3673763 0.3928204 0.4024132 0.4572986 0.4723230 0.5093396 0.5473819 0.6989932 0.7951277 0.8186766 0.8541481 0.9075218 0.9306903 0.9615858 0.9923974 1.0140653 1.0731188 1.1460342 1.1883495 1.2054231 1.3262436 1.3747124 1.3983884 1.4943430 1.5425086 1.5782659 1.6057474 1.6597964 1.7206242 1.7545951 1.8371546 1.8921337 1.9261976 1.9680523 1.9713167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.27273 130 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4689221 -3.4666958 -3.4629998 -3.4608166 -3.4582523 -3.4568965 -2.9968792 -2.9966165 -2.2002124 -2.2001475 -2.1998307 -2.1998173 -2.1985061 -2.1984709 -2.1984432 -2.1983817 -2.1973162 -2.1972877 -0.4608215 -0.4043449 0.0551685 0.1083470 0.1441481 0.1727051 0.1865011 0.2501964 0.2618997 0.3181769 0.3504648 0.3676943 0.3929458 0.4022951 0.4459669 0.4700497 0.5006692 0.5567501 0.6894671 0.8061691 0.8276292 0.8460341 0.9070597 0.9134282 0.9660006 0.9890980 1.0287491 1.0921686 1.1148249 1.1926133 1.2445421 1.3090827 1.3770995 1.4187710 1.5091382 1.5355618 1.5827836 1.6142908 1.6350603 1.6907882 1.7909563 1.7957542 1.8647734 1.9045575 1.9485786 1.9764108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.36364 131 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4689227 -3.4666956 -3.4629998 -3.4608168 -3.4582530 -3.4568971 -2.9968781 -2.9966176 -2.2002036 -2.2001544 -2.1998273 -2.1998183 -2.1985192 -2.1984610 -2.1984407 -2.1983990 -2.1973149 -2.1972881 -0.4571259 -0.4096267 0.0655392 0.0983302 0.1507440 0.1736794 0.1862223 0.2539657 0.2617490 0.3128933 0.3527616 0.3679412 0.3930778 0.4022087 0.4395379 0.4646660 0.4937025 0.5594657 0.6975182 0.7845891 0.8262070 0.8739718 0.9009697 0.9130231 0.9631402 0.9901396 1.0211139 1.0781840 1.1376848 1.2010294 1.2526518 1.3171241 1.3815628 1.4223540 1.5049622 1.5594189 1.5775565 1.6197883 1.6468003 1.6653352 1.7508803 1.7652106 1.8413724 1.8884077 1.9537573 1.9856090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6986.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 6986.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3992.087 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.45455 132 MATRIX SIZE 594 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4689223 -3.4666954 -3.4629998 -3.4608161 -3.4582529 -3.4568966 -2.9968774 -2.9966182 -2.2001980 -2.2001462 -2.1998163 -2.1997988 -2.1984776 -2.1984540 -2.1984121 -2.1983887 -2.1973002 -2.1972866 -0.4545119 -0.4131698 0.0765539 0.0876651 0.1552240 0.1740887 0.1858097 0.2562719 0.2615350 0.3098176 0.3538919 0.3680596 0.3931966 0.4021819 0.4374221 0.4589537 0.4912452 0.5580372 0.7205689 0.7519772 0.8277755 0.8936189 0.8959060 0.9272392 0.9474154 1.0027205 1.0171807 1.0435433 1.1731278 1.2130904 1.2346437 1.3321963 1.3880375 1.4237565 1.4978018 1.5408389 1.6147108 1.6398737 1.6537750 1.6560461 1.6955260 1.7597473 1.7931032 1.8969312 1.9529103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3582.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.00000 133 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4686649 -3.4660155 -3.4636917 -3.4610857 -3.4581415 -3.4570004 -2.9968535 -2.9966290 -2.2001832 -2.2000973 -2.1998423 -2.1998418 -2.1985436 -2.1984967 -2.1984284 -2.1983755 -2.1973023 -2.1972803 -0.4559522 -0.3926813 0.0529337 0.1072984 0.1118935 0.1652486 0.1927898 0.2391915 0.2704924 0.3296333 0.3369394 0.3646257 0.3860475 0.3931998 0.4657681 0.4727970 0.4845443 0.5384750 0.7374229 0.7652431 0.8208066 0.8861751 0.9001993 0.9426622 0.9456186 1.0053017 1.0193123 1.0734588 1.1461688 1.1778891 1.2024293 1.2848072 1.3624069 1.4818012 1.4948353 1.5249456 1.5732750 1.6426749 1.7399439 1.7764769 1.7921850 1.8081657 1.8689340 1.9156604 1.9625990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3582.030 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.09091 134 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4686658 -3.4660155 -3.4636916 -3.4610856 -3.4581410 -3.4570000 -2.9968532 -2.9966293 -2.2001875 -2.2001061 -2.1998473 -2.1998391 -2.1985350 -2.1984884 -2.1984181 -2.1983843 -2.1972919 -2.1972647 -0.4552268 -0.3937720 0.0531609 0.1058885 0.1142517 0.1663715 0.1922020 0.2401789 0.2704620 0.3263047 0.3393623 0.3646948 0.3860315 0.3931697 0.4568667 0.4730824 0.4949398 0.5369218 0.7198839 0.7826227 0.8216897 0.8710417 0.8930540 0.9360055 0.9675723 1.0067925 1.0217611 1.0774429 1.1508145 1.1734941 1.1993868 1.3000917 1.3637471 1.4385841 1.5136121 1.5380798 1.5871787 1.6402352 1.7267731 1.7477558 1.7636598 1.8536387 1.9073574 1.9176603 1.9649097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.18182 135 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4686662 -3.4660161 -3.4636921 -3.4610854 -3.4581394 -3.4570025 -2.9968524 -2.9966300 -2.2001876 -2.2001148 -2.1998479 -2.1998364 -2.1985235 -2.1984979 -2.1984393 -2.1983798 -2.1973129 -2.1972796 -0.4531526 -0.3968201 0.0542146 0.1002880 0.1226965 0.1689178 0.1905542 0.2427991 0.2703697 0.3204647 0.3425857 0.3648313 0.3859754 0.3930962 0.4465213 0.4727097 0.5063506 0.5370549 0.6956456 0.8023230 0.8262059 0.8455474 0.8888981 0.9219807 0.9761147 1.0225037 1.0360807 1.0878894 1.1543054 1.1791208 1.1918216 1.3191484 1.3747388 1.3993257 1.5308642 1.5531759 1.5738341 1.6557060 1.6779408 1.7329114 1.7768159 1.8661330 1.9236943 1.9453255 1.9667061 1.9847402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.27273 136 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4686656 -3.4660161 -3.4636921 -3.4610860 -3.4581400 -3.4570026 -2.9968514 -2.9966310 -2.2001876 -2.2001191 -2.1998546 -2.1998354 -2.1985217 -2.1985013 -2.1984360 -2.1983979 -2.1973112 -2.1972880 -0.4500728 -0.4011605 0.0567304 0.0923464 0.1349719 0.1713938 0.1879822 0.2461944 0.2702062 0.3144778 0.3446664 0.3649628 0.3858670 0.3930433 0.4409832 0.4706707 0.5050133 0.5467912 0.6783424 0.7921064 0.8333445 0.8407243 0.8921598 0.9141906 0.9588998 1.0293749 1.0645565 1.1164385 1.1366247 1.1884836 1.2072205 1.2998001 1.3932560 1.4112841 1.5059712 1.5662491 1.5743946 1.6500357 1.6635339 1.7214905 1.8178660 1.8286432 1.8851862 1.9315031 1.9514132 1.9565966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.36364 137 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4686655 -3.4660163 -3.4636923 -3.4610860 -3.4581406 -3.4570023 -2.9968505 -2.9966318 -2.2001835 -2.2001277 -2.1998489 -2.1998297 -2.1985002 -2.1984889 -2.1984364 -2.1984009 -2.1973120 -2.1972850 -0.4467054 -0.4056723 0.0610015 0.0836978 0.1482456 0.1728109 0.1843687 0.2493139 0.2700022 0.3094964 0.3454884 0.3650259 0.3858174 0.3930438 0.4411105 0.4649664 0.4998689 0.5560199 0.6759942 0.7611746 0.8347996 0.8525557 0.8937279 0.9202760 0.9448355 1.0336474 1.0759480 1.1083037 1.1619074 1.1934590 1.2222504 1.2944513 1.3918130 1.4256096 1.4820941 1.5707779 1.6042380 1.6396738 1.6664291 1.7122633 1.7664709 1.8162464 1.8630597 1.9153524 1.9522634 1.9612662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.45455 138 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4686661 -3.4660160 -3.4636921 -3.4610859 -3.4581411 -3.4570027 -2.9968499 -2.9966324 -2.2001665 -2.2001178 -2.1998430 -2.1998362 -2.1985089 -2.1984834 -2.1984308 -2.1984016 -2.1973030 -2.1972831 -0.4443197 -0.4087321 0.0666843 0.0756358 0.1589312 0.1725388 0.1805562 0.2511822 0.2698437 0.3066273 0.3455817 0.3650453 0.3858429 0.3930659 0.4462163 0.4560676 0.4975301 0.5589930 0.6887298 0.7311409 0.8363367 0.8615081 0.8919475 0.9124704 0.9574333 1.0363310 1.0803112 1.0835750 1.1852297 1.2106981 1.2160871 1.3248744 1.3726603 1.3937204 1.5053041 1.5893626 1.6115617 1.6366474 1.6682285 1.7084964 1.7279016 1.7993711 1.8244945 1.9179370 1.9473431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.00000 139 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4682935 -3.4653013 -3.4644209 -3.4614686 -3.4580110 -3.4571243 -2.9968222 -2.9966476 -2.2001565 -2.2001108 -2.1998515 -2.1998496 -2.1985392 -2.1985057 -2.1984058 -2.1984018 -2.1972773 -2.1972760 -0.4434254 -0.3925732 0.0647773 0.0841299 0.1003715 0.1661956 0.1985462 0.2354187 0.2806972 0.3224158 0.3387657 0.3589707 0.3801602 0.3831330 0.4512915 0.4620809 0.4822475 0.5333227 0.7474083 0.7759177 0.8291278 0.8681013 0.8963203 0.9326809 0.9419966 0.9982695 1.0622083 1.0643590 1.1559877 1.1854104 1.2328575 1.2733286 1.3595975 1.4621741 1.5391478 1.5489107 1.6097490 1.7003872 1.7404051 1.7885539 1.8062717 1.8186815 1.8232268 1.8587415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3582.030 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.09091 140 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4682930 -3.4653015 -3.4644207 -3.4614684 -3.4580110 -3.4571237 -2.9968220 -2.9966478 -2.2001563 -2.2001078 -2.1998639 -2.1998445 -2.1985536 -2.1985109 -2.1984077 -2.1983820 -2.1972941 -2.1972628 -0.4428018 -0.3933997 0.0608729 0.0846586 0.1045941 0.1674130 0.1980091 0.2361620 0.2806456 0.3207959 0.3392096 0.3589239 0.3800501 0.3831309 0.4451092 0.4677565 0.4872161 0.5321416 0.7266608 0.7928954 0.8305186 0.8561941 0.8831035 0.9293077 0.9518249 1.0106386 1.0651861 1.0717636 1.1565204 1.1840853 1.2414443 1.2788535 1.3564031 1.4422366 1.5200845 1.5842575 1.6126779 1.6875661 1.7163039 1.7751204 1.8052779 1.8204020 1.8692336 1.8755632 1.9818163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.18182 141 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4682925 -3.4653016 -3.4644212 -3.4614689 -3.4580098 -3.4571245 -2.9968214 -2.9966484 -2.2001796 -2.2001110 -2.1998639 -2.1998445 -2.1985346 -2.1985003 -2.1984257 -2.1983840 -2.1972954 -2.1972694 -0.4410210 -0.3957246 0.0549941 0.0808097 0.1172869 0.1702295 0.1964811 0.2381553 0.2804866 0.3168878 0.3397937 0.3587004 0.3797692 0.3831314 0.4395497 0.4712992 0.5008494 0.5298935 0.6976896 0.7953998 0.8357957 0.8391276 0.8792448 0.9173745 0.9467702 1.0448305 1.0754520 1.0952865 1.1621743 1.1833588 1.2382933 1.3054819 1.3476782 1.4105783 1.5298521 1.5644627 1.6163912 1.6794824 1.7059345 1.7768121 1.8035666 1.8243194 1.8818652 1.9143642 1.9547661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7491.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3745.929 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.27273 142 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4682925 -3.4653017 -3.4644225 -3.4614695 -3.4580108 -3.4571256 -2.9968206 -2.9966492 -2.2001780 -2.2001292 -2.1998766 -2.1998623 -2.1985248 -2.1985145 -2.1984352 -2.1984121 -2.1973159 -2.1972905 -0.4383821 -0.3990735 0.0513091 0.0737991 0.1336002 0.1729809 0.1940303 0.2407980 0.2802608 0.3122566 0.3396079 0.3582570 0.3795052 0.3831437 0.4390312 0.4716607 0.5099731 0.5344875 0.6731850 0.7680559 0.8301565 0.8441777 0.8871128 0.9193486 0.9258080 1.0748938 1.0843316 1.1406092 1.1713988 1.1841188 1.2264945 1.2930041 1.3801044 1.4004227 1.4966054 1.5713946 1.5856782 1.6884803 1.7144917 1.7678155 1.8071846 1.8297662 1.8737311 1.9126267 1.9180538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3313.312 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.36364 143 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4682923 -3.4653021 -3.4644227 -3.4614697 -3.4580107 -3.4571257 -2.9968199 -2.9966498 -2.2001798 -2.2001355 -2.1998693 -2.1998629 -2.1985200 -2.1985160 -2.1984341 -2.1984008 -2.1973135 -2.1972844 -0.4355009 -0.4026032 0.0505555 0.0663074 0.1498419 0.1741557 0.1906717 0.2432956 0.2800343 0.3082159 0.3387184 0.3577738 0.3794509 0.3831565 0.4433517 0.4689838 0.5078539 0.5484342 0.6594323 0.7351714 0.8310039 0.8440849 0.8868892 0.8994602 0.9510205 1.0716834 1.1105192 1.1624410 1.1860625 1.1920188 1.2249275 1.2792640 1.3855880 1.4162654 1.4671511 1.5605229 1.6055082 1.6781319 1.6951225 1.7588954 1.7907446 1.8450686 1.8607347 1.8974560 1.9429246 1.9606334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7528.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3764.442 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.45455 144 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4682924 -3.4653023 -3.4644225 -3.4614703 -3.4580114 -3.4571259 -2.9968195 -2.9966502 -2.2001805 -2.2001362 -2.1998680 -2.1998643 -2.1985425 -2.1985123 -2.1984240 -2.1984112 -2.1973128 -2.1972983 -0.4334595 -0.4050293 0.0521226 0.0603481 0.1633863 0.1717843 0.1875264 0.2448240 0.2798848 0.3058509 0.3378874 0.3574770 0.3795036 0.3831604 0.4504543 0.4630739 0.5052321 0.5575734 0.6592447 0.7093882 0.8346545 0.8438711 0.8813686 0.8869197 0.9802836 1.0613488 1.1278834 1.1464000 1.1921167 1.2006960 1.2451317 1.3049101 1.3507374 1.3906893 1.5034754 1.5770325 1.6119649 1.6410293 1.6650559 1.7583608 1.8131635 1.8388873 1.8608704 1.8831384 1.9010049 1.9695619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.00000 145 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4678131 -3.4651639 -3.4645740 -3.4619542 -3.4578687 -3.4572618 -2.9967895 -2.9966701 -2.2001703 -2.2001181 -2.1998858 -2.1998684 -2.1985353 -2.1985230 -2.1983951 -2.1983937 -2.1972827 -2.1972780 -0.4305507 -0.3947520 0.0632476 0.0660046 0.1064789 0.1638332 0.2047482 0.2302256 0.2919631 0.3179982 0.3397090 0.3519950 0.3737312 0.3738000 0.4418797 0.4486721 0.4878291 0.5257989 0.7638603 0.7828990 0.8323945 0.8573829 0.8815711 0.9131383 0.9612617 0.9912740 1.0537560 1.0557210 1.1724626 1.2131767 1.2490070 1.3275089 1.3523916 1.4426411 1.5731267 1.5763416 1.6555579 1.6911202 1.7397882 1.7447787 1.7690956 1.7844407 1.8658845 1.8908109 1.9752913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.09091 146 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4678136 -3.4651644 -3.4645739 -3.4619537 -3.4578691 -3.4572611 -2.9967894 -2.9966702 -2.2001701 -2.2001219 -2.1998935 -2.1998766 -2.1985551 -2.1985269 -2.1984188 -2.1983887 -2.1972997 -2.1972885 -0.4300698 -0.3952845 0.0570087 0.0669001 0.1120219 0.1655026 0.2043603 0.2307206 0.2918938 0.3171511 0.3391814 0.3516969 0.3735363 0.3738640 0.4383965 0.4553807 0.4904704 0.5255939 0.7387558 0.7946550 0.8349837 0.8482297 0.8762480 0.9213664 0.9416579 1.0095448 1.0526840 1.0778329 1.1718643 1.2226322 1.2554966 1.3238150 1.3479707 1.4362211 1.5325814 1.6153293 1.6358803 1.6965471 1.7245475 1.7276050 1.7936410 1.8170722 1.8651976 1.8743138 1.9746529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.18182 147 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4678137 -3.4651637 -3.4645738 -3.4619532 -3.4578673 -3.4572621 -2.9967889 -2.9966706 -2.2001648 -2.2001152 -2.1998826 -2.1998647 -2.1985475 -2.1985171 -2.1984142 -2.1983836 -2.1972897 -2.1972798 -0.4286996 -0.3967934 0.0488362 0.0629487 0.1253507 0.1694827 0.2032526 0.2320868 0.2917080 0.3148776 0.3377517 0.3507491 0.3732737 0.3738846 0.4373872 0.4640626 0.4993906 0.5250484 0.7055324 0.7764390 0.8330344 0.8494699 0.8792951 0.9153972 0.9250927 1.0298429 1.0912541 1.1000354 1.1729176 1.2365968 1.2799900 1.3159987 1.3316474 1.4183131 1.5215379 1.5676328 1.6409932 1.6901843 1.7257556 1.7361105 1.8106600 1.8270771 1.8592759 1.8971138 1.9718358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7640.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3820.349 Mflops Seclr4(Backtransform (CPU)) : 0.010 589.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.27273 148 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4678142 -3.4651653 -3.4645747 -3.4619539 -3.4578684 -3.4572633 -2.9967884 -2.9966711 -2.2001696 -2.2001411 -2.1998935 -2.1998753 -2.1985588 -2.1985358 -2.1984299 -2.1984184 -2.1973171 -2.1972950 -0.4266793 -0.3989980 0.0426132 0.0562867 0.1413645 0.1736749 0.2014608 0.2339946 0.2914473 0.3118332 0.3356917 0.3493671 0.3731711 0.3738597 0.4408974 0.4694465 0.5127760 0.5261722 0.6751490 0.7420895 0.8250682 0.8506232 0.8837581 0.8936135 0.9391112 1.0623757 1.0993091 1.1485574 1.1821399 1.2445687 1.2799260 1.3067409 1.3455305 1.4015077 1.4969697 1.5630541 1.5954429 1.6881019 1.7209191 1.7498794 1.7927246 1.8320789 1.8981961 1.9042615 1.9586737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5646.663 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3764.442 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.36364 149 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4678131 -3.4651652 -3.4645744 -3.4619540 -3.4578681 -3.4572627 -2.9967879 -2.9966716 -2.2001655 -2.2001345 -2.1998905 -2.1998716 -2.1985312 -2.1985296 -2.1984309 -2.1984021 -2.1973080 -2.1972900 -0.4244841 -0.4013622 0.0393188 0.0495523 0.1565568 0.1762583 0.1990054 0.2359249 0.2912088 0.3089813 0.3335360 0.3481243 0.3732760 0.3738218 0.4476025 0.4712581 0.5163521 0.5394245 0.6521557 0.7086427 0.8193892 0.8501138 0.8693405 0.8826312 0.9750007 1.0879064 1.1045202 1.1616544 1.2141194 1.2430637 1.2765578 1.2908933 1.3726563 1.3965427 1.4722832 1.5647251 1.5847126 1.6582085 1.6927484 1.7514057 1.7905022 1.8338970 1.8860443 1.9424415 1.9568303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7528.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3764.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 593.410 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.45455 150 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4678126 -3.4651651 -3.4645744 -3.4619544 -3.4578691 -3.4572625 -2.9967876 -2.9966718 -2.2001608 -2.2001377 -2.1998720 -2.1998654 -2.1985469 -2.1985215 -2.1984251 -2.1984082 -2.1973065 -2.1972968 -0.4229341 -0.4030138 0.0387417 0.0447431 0.1679311 0.1758428 0.1966646 0.2371703 0.2910646 0.3072445 0.3321038 0.3474358 0.3734202 0.3737729 0.4542060 0.4702700 0.5149398 0.5533179 0.6406790 0.6855647 0.8179045 0.8493595 0.8556595 0.8805492 1.0073638 1.0825775 1.1239867 1.1521343 1.2203186 1.2499840 1.2923091 1.3042642 1.3380570 1.4040614 1.4854587 1.5680430 1.5853500 1.6138324 1.6881292 1.7511397 1.7662408 1.8358679 1.9052643 1.9423199 1.9571219 1.9847587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.00000 151 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4672425 -3.4658970 -3.4638547 -3.4625235 -3.4577174 -3.4574097 -2.9967568 -2.9966961 -2.2001499 -2.2001194 -2.1999012 -2.1998764 -2.1985416 -2.1985186 -2.1983998 -2.1983903 -2.1972842 -2.1972814 -0.4183305 -0.3997905 0.0550805 0.0555932 0.1236029 0.1555621 0.2111720 0.2241061 0.3030273 0.3154480 0.3399742 0.3455036 0.3668971 0.3676000 0.4370319 0.4400459 0.4961101 0.5163456 0.7810526 0.7877497 0.8315964 0.8482495 0.8759645 0.8924814 0.9826126 0.9910801 1.0360819 1.0438362 1.1789760 1.1948809 1.3447188 1.3491246 1.3563803 1.4699863 1.5623601 1.5927707 1.6168963 1.6547808 1.7012823 1.7196026 1.8018764 1.8194038 1.8866671 1.9057818 1.9675486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.09091 152 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4672427 -3.4658970 -3.4638547 -3.4625244 -3.4577179 -3.4574102 -2.9967567 -2.9966962 -2.2001510 -2.2001241 -2.1998984 -2.1998743 -2.1985411 -2.1985370 -2.1984095 -2.1984040 -2.1972946 -2.1972874 -0.4180410 -0.4000222 0.0505902 0.0548841 0.1281560 0.1580184 0.2109674 0.2243485 0.3029379 0.3150583 0.3390141 0.3448061 0.3668910 0.3675708 0.4364569 0.4449876 0.4980578 0.5170753 0.7538404 0.7854386 0.8368393 0.8486551 0.8770826 0.9003616 0.9521727 0.9929664 1.0542602 1.0744258 1.1787499 1.2042673 1.3438164 1.3461201 1.3564913 1.4662043 1.5479757 1.5741935 1.6069223 1.6503050 1.7045408 1.7609898 1.7889836 1.8344058 1.8521409 1.9134991 1.9985791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.18182 153 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4672424 -3.4658971 -3.4638547 -3.4625245 -3.4577170 -3.4574096 -2.9967565 -2.9966964 -2.2001581 -2.2001256 -2.1998919 -2.1998744 -2.1985478 -2.1985298 -2.1984118 -2.1983905 -2.1972938 -2.1972852 -0.4172192 -0.4006866 0.0433302 0.0499093 0.1393299 0.1640252 0.2103926 0.2250511 0.3027125 0.3139437 0.3365784 0.3428977 0.3668974 0.3675686 0.4394274 0.4536990 0.5042875 0.5191564 0.7182228 0.7548763 0.8370285 0.8521653 0.8817727 0.8947176 0.9408275 0.9992609 1.0988107 1.1069198 1.1841499 1.2331523 1.3269134 1.3419850 1.3590807 1.4547720 1.5304204 1.5517394 1.5758659 1.6465162 1.6971047 1.7552925 1.8076951 1.8602862 1.8667824 1.9244973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7566.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3783.017 Mflops Seclr4(Backtransform (CPU)) : 0.010 586.057 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.27273 154 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4672427 -3.4658975 -3.4638547 -3.4625255 -3.4577173 -3.4574100 -2.9967562 -2.9966966 -2.2001680 -2.2001429 -2.1999001 -2.1998905 -2.1985660 -2.1985288 -2.1984187 -2.1984069 -2.1973175 -2.1972894 -0.4160211 -0.4016784 0.0365505 0.0431758 0.1527794 0.1707989 0.2095012 0.2261307 0.3024167 0.3123212 0.3335013 0.3404390 0.3669068 0.3676509 0.4459392 0.4623381 0.5151894 0.5226181 0.6836527 0.7181025 0.8275527 0.8506584 0.8738144 0.8790578 0.9658395 1.0308510 1.1118467 1.1376962 1.2115452 1.2769421 1.2953670 1.3243686 1.3710951 1.4403836 1.5088868 1.5446362 1.5783724 1.6129732 1.6737261 1.6956700 1.8509503 1.8859606 1.9218112 1.9338830 1.9977544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7753.612 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3876.806 Mflops Seclr4(Backtransform (CPU)) : 0.010 586.249 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.36364 155 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4672430 -3.4658977 -3.4638554 -3.4625254 -3.4577184 -3.4574107 -2.9967559 -2.9966969 -2.2001571 -2.2001490 -2.1998961 -2.1998860 -2.1985641 -2.1985567 -2.1984383 -2.1984192 -2.1973203 -2.1973073 -0.4147385 -0.4027729 0.0319410 0.0370173 0.1649809 0.1759127 0.2083523 0.2273663 0.3021450 0.3106437 0.3306497 0.3383397 0.3669255 0.3677824 0.4538698 0.4683611 0.5237156 0.5330392 0.6544039 0.6844743 0.8174936 0.8415546 0.8614205 0.8755359 1.0042497 1.0676634 1.1125524 1.1430046 1.2425693 1.2725107 1.3000039 1.3247282 1.3949278 1.4195838 1.4904818 1.5578222 1.5731890 1.5955397 1.6310506 1.6594930 1.8358226 1.8830840 1.9376416 1.9695515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 615 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7753.612 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3876.806 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.793 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.45455 156 MATRIX SIZE 615 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4672426 -3.4658977 -3.4638558 -3.4625254 -3.4577183 -3.4574104 -2.9967558 -2.9966970 -2.2001547 -2.2001499 -2.1998942 -2.1998896 -2.1985729 -2.1985456 -2.1984342 -2.1984151 -2.1973109 -2.1973019 -0.4138432 -0.4035561 0.0300274 0.0330808 0.1730337 0.1779362 0.2073420 0.2282516 0.3019817 0.3095622 0.3289050 0.3371935 0.3669367 0.3678781 0.4597858 0.4709503 0.5264679 0.5465966 0.6359965 0.6625245 0.8122640 0.8314820 0.8590460 0.8738222 1.0376090 1.0935917 1.1091938 1.1364310 1.2304792 1.2584365 1.3301836 1.3495907 1.3998419 1.4188673 1.4733096 1.5541902 1.5729353 1.5820056 1.6146102 1.6486078 1.7992293 1.8583579 1.9639324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.00000 157 MATRIX SIZE 604 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4665975 -3.4665975 -3.4631649 -3.4631649 -3.4575632 -3.4575632 -2.9967253 -2.9967253 -2.2001403 -2.2001403 -2.1999004 -2.1999004 -2.1985481 -2.1985481 -2.1983979 -2.1983979 -2.1972865 -2.1972865 -0.4077950 -0.4077950 0.0518832 0.0518832 0.1413750 0.1413750 0.2176618 0.2176618 0.3114251 0.3114251 0.3411709 0.3411709 0.3646333 0.3646333 0.4363883 0.4363883 0.5060131 0.5060131 0.7895116 0.7895116 0.8367091 0.8367091 0.8798479 0.8798479 0.9932012 0.9932012 1.0320229 1.0320229 1.1847787 1.1847787 1.3526814 1.3526814 1.4471095 1.4471095 1.5533513 1.5533513 1.6336304 1.6336304 1.6898150 1.6898150 1.8604442 1.8604442 1.8692955 1.8692955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.09091 158 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4665969 -3.4665969 -3.4631639 -3.4631639 -3.4575631 -3.4575631 -2.9967253 -2.9967253 -2.2001316 -2.2001316 -2.1998889 -2.1998889 -2.1985308 -2.1985308 -2.1984016 -2.1984016 -2.1972890 -2.1972890 -0.4077448 -0.4077448 0.0493343 0.0493343 0.1448323 0.1448323 0.2176667 0.2176667 0.3112790 0.3112790 0.3401910 0.3401910 0.3646579 0.3646579 0.4387068 0.4387068 0.5074371 0.5074371 0.7701035 0.7701035 0.8438253 0.8438253 0.8849544 0.8849544 0.9704811 0.9704811 1.0653132 1.0653132 1.1884223 1.1884223 1.3501663 1.3501663 1.4487929 1.4487929 1.5454351 1.5454351 1.6009301 1.6009301 1.7296308 1.7296308 1.8214893 1.8214893 1.8975554 1.8975554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.18182 159 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4665968 -3.4665968 -3.4631644 -3.4631644 -3.4575628 -3.4575628 -2.9967253 -2.9967253 -2.2001297 -2.2001297 -2.1998796 -2.1998796 -2.1985291 -2.1985291 -2.1984079 -2.1984079 -2.1972802 -2.1972802 -0.4076117 -0.4076117 0.0432389 0.0432389 0.1533893 0.1533893 0.2176988 0.2176988 0.3108593 0.3108593 0.3376292 0.3376292 0.3647158 0.3647158 0.4450085 0.4450085 0.5117575 0.5117575 0.7349444 0.7349444 0.8459500 0.8459500 0.8844490 0.8844490 0.9676736 0.9676736 1.1054089 1.1054089 1.2058543 1.2058543 1.3378204 1.3378204 1.4543478 1.4543478 1.5260857 1.5260857 1.5713506 1.5713506 1.7256387 1.7256387 1.8343536 1.8343536 1.9273395 1.9273395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.27273 160 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4665967 -3.4665967 -3.4631648 -3.4631648 -3.4575628 -3.4575628 -2.9967252 -2.9967252 -2.2001422 -2.2001422 -2.1998841 -2.1998841 -2.1985372 -2.1985372 -2.1984062 -2.1984062 -2.1972952 -2.1972952 -0.4074362 -0.4074362 0.0364061 0.0364061 0.1634949 0.1634949 0.2178075 0.2178075 0.3102566 0.3102566 0.3344012 0.3344012 0.3648027 0.3648027 0.4534833 0.4534833 0.5190704 0.5190704 0.6982050 0.6982050 0.8380570 0.8380570 0.8736289 0.8736289 0.9973223 0.9973223 1.1244939 1.1244939 1.2469790 1.2469790 1.3104054 1.3104054 1.4637436 1.4637436 1.5102290 1.5102290 1.5580664 1.5580664 1.6678192 1.6678192 1.8906047 1.8906047 1.9480254 1.9480254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7566.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4323.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.755 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.36364 161 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4665968 -3.4665968 -3.4631652 -3.4631652 -3.4575635 -3.4575635 -2.9967252 -2.9967252 -2.2001500 -2.2001500 -2.1998844 -2.1998844 -2.1985433 -2.1985433 -2.1984083 -2.1984083 -2.1973057 -2.1973057 -0.4072749 -0.4072749 0.0309141 0.0309141 0.1720292 0.1720292 0.2180046 0.2180046 0.3096233 0.3096233 0.3315379 0.3315379 0.3648861 0.3648861 0.4614563 0.4614563 0.5288788 0.5288788 0.6655993 0.6655993 0.8254801 0.8254801 0.8681879 0.8681879 1.0360905 1.0360905 1.1268829 1.1268829 1.2675683 1.2675683 1.3089592 1.3089592 1.4733509 1.4733509 1.4942843 1.4942843 1.5610908 1.5610908 1.6137707 1.6137707 1.8759137 1.8759137 1.9733254 1.9733254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 618 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7867.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 5900.726 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4495.791 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.45455 162 MATRIX SIZE 618 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4665982 -3.4665982 -3.4631656 -3.4631656 -3.4575634 -3.4575634 -2.9967252 -2.9967252 -2.2001613 -2.2001613 -2.1999072 -2.1999072 -2.1985779 -2.1985779 -2.1984272 -2.1984272 -2.1972998 -2.1972998 -0.4071789 -0.4071789 0.0279171 0.0279171 0.1768356 0.1768356 0.2181845 0.2181845 0.3091969 0.3091969 0.3298784 0.3298784 0.3649316 0.3649316 0.4662206 0.4662206 0.5376034 0.5376034 0.6444560 0.6444560 0.8172878 0.8172878 0.8664958 0.8664958 1.0687204 1.0687204 1.1211558 1.1211558 1.2419483 1.2419483 1.3553225 1.3553225 1.4647360 1.4647360 1.4877197 1.4877197 1.5623831 1.5623831 1.5895463 1.5895463 1.8386592 1.8386592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.00000 163 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4691978 -3.4666666 -3.4630251 -3.4605436 -3.4582828 -3.4568672 -2.9968886 -2.9966098 -2.2002432 -2.2001025 -2.1998275 -2.1997981 -2.1985097 -2.1984671 -2.1984525 -2.1983523 -2.1973240 -2.1973162 -0.4697231 -0.3940984 0.0353381 0.1358231 0.1423148 0.1636827 0.1839748 0.2389475 0.2588345 0.3335830 0.3402649 0.3622540 0.3954885 0.4056556 0.4717641 0.5043841 0.5100962 0.5108569 0.7484929 0.7598391 0.7988950 0.9019751 0.9046607 0.9215701 0.9464189 0.9739499 0.9770538 1.0920112 1.1546352 1.2012540 1.2495027 1.3284064 1.3452342 1.3684764 1.4492170 1.5547121 1.6068267 1.6101160 1.6356003 1.7151463 1.7698337 1.8031877 1.8577365 1.9179008 1.9557739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3248.240 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.09091 164 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4691983 -3.4666665 -3.4630256 -3.4605441 -3.4582836 -3.4568665 -2.9968882 -2.9966102 -2.2002519 -2.2001043 -2.1998301 -2.1998093 -2.1985244 -2.1984780 -2.1984551 -2.1983733 -2.1973151 -2.1972999 -0.4689098 -0.3954715 0.0378975 0.1318503 0.1451479 0.1638163 0.1842669 0.2403978 0.2588439 0.3300514 0.3432676 0.3623564 0.3955053 0.4056275 0.4709755 0.4865134 0.5073616 0.5280587 0.7447331 0.7578532 0.8097656 0.8857192 0.9050867 0.9213848 0.9603111 0.9733703 0.9805195 1.0857675 1.1695921 1.1886015 1.2452805 1.3227957 1.3439302 1.3876979 1.4566009 1.5542035 1.5877604 1.6058467 1.6767563 1.6804647 1.7660022 1.7996610 1.8775523 1.9293507 1.9519547 1.9947396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7092.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3546.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.18182 165 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4691981 -3.4666661 -3.4630249 -3.4605438 -3.4582810 -3.4568681 -2.9968873 -2.9966111 -2.2002309 -2.2001058 -2.1998209 -2.1997980 -2.1985046 -2.1984622 -2.1984483 -2.1983707 -2.1973068 -2.1972808 -0.4665827 -0.3992826 0.0451452 0.1246149 0.1491417 0.1641589 0.1850796 0.2442419 0.2588780 0.3241862 0.3477224 0.3625998 0.3955792 0.4055536 0.4678621 0.4681754 0.4995780 0.5459382 0.7221977 0.7836290 0.8245289 0.8616223 0.9063154 0.9122876 0.9614965 0.9716491 1.0126040 1.0767210 1.1538941 1.2046435 1.2372426 1.3263808 1.3380662 1.4178383 1.4711404 1.5524651 1.5914000 1.5982459 1.6263259 1.7203415 1.7441116 1.8168132 1.8578470 1.9293556 1.9492427 1.9825078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.27273 166 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4691990 -3.4666675 -3.4630250 -3.4605438 -3.4582819 -3.4568696 -2.9968860 -2.9966123 -2.2002267 -2.2001277 -2.1998297 -2.1998012 -2.1985211 -2.1984762 -2.1984550 -2.1983874 -2.1973196 -2.1972973 -0.4631252 -0.4046477 0.0559048 0.1158597 0.1527874 0.1645656 0.1862215 0.2491756 0.2589020 0.3182036 0.3517570 0.3629559 0.3956887 0.4054113 0.4521649 0.4627126 0.4926719 0.5571686 0.7101572 0.8210187 0.8309003 0.8373865 0.9045138 0.9082606 0.9578116 0.9689178 1.0269264 1.0960317 1.1052545 1.2336633 1.2490597 1.3208900 1.3474361 1.4267069 1.4975139 1.5421224 1.5682933 1.6014933 1.6398050 1.6887548 1.7732453 1.7876926 1.8346237 1.9057262 1.9656638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.36364 167 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4691991 -3.4666670 -3.4630252 -3.4605430 -3.4582816 -3.4568693 -2.9968848 -2.9966134 -2.2002174 -2.2001282 -2.1998282 -2.1998013 -2.1985102 -2.1984634 -2.1984438 -2.1983800 -2.1973069 -2.1972938 -0.4593457 -0.4101442 0.0685926 0.1058218 0.1557794 0.1649051 0.1873577 0.2536410 0.2588555 0.3132215 0.3549502 0.3633331 0.3958435 0.4052358 0.4406565 0.4561402 0.4889677 0.5598432 0.7156176 0.7993026 0.8428979 0.8646562 0.9016518 0.9112393 0.9570630 0.9653359 1.0137598 1.0519529 1.1425898 1.2377635 1.2956822 1.2966000 1.3789211 1.4064724 1.5059562 1.5390475 1.5468371 1.6111928 1.6764894 1.6923775 1.7316563 1.7392557 1.8432122 1.9264033 1.9567701 1.9676820 1.9982555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.45455 168 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4691987 -3.4666662 -3.4630251 -3.4605456 -3.4582820 -3.4568693 -2.9968841 -2.9966140 -2.2002135 -2.2001470 -2.1998283 -2.1998192 -2.1984919 -2.1984486 -2.1984110 -2.1983948 -2.1973033 -2.1972803 -0.4566732 -0.4138217 0.0815526 0.0946648 0.1575497 0.1650923 0.1880698 0.2564076 0.2586109 0.3103689 0.3567819 0.3635793 0.3959461 0.4050892 0.4344991 0.4518095 0.4875643 0.5584670 0.7360286 0.7662682 0.8460095 0.8989031 0.9014080 0.9233599 0.9584588 0.9590125 1.0013909 1.0067210 1.1796838 1.2485243 1.2740906 1.3278453 1.3870599 1.4045952 1.4791691 1.5198742 1.5869035 1.6200261 1.6593227 1.6694010 1.7491039 1.7496034 1.8335983 1.8776878 1.9297533 1.9462442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.00000 169 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4692109 -3.4659599 -3.4637434 -3.4605508 -3.4581986 -3.4569464 -2.9968663 -2.9966198 -2.2002148 -2.2000995 -2.1998331 -2.1998291 -2.1985429 -2.1984930 -2.1984382 -2.1983801 -2.1973181 -2.1972911 -0.4603944 -0.3915494 0.0477616 0.1221818 0.1328068 0.1539770 0.1860832 0.2360468 0.2640498 0.3278829 0.3350787 0.3584330 0.3913215 0.3992499 0.4714454 0.4837054 0.4962145 0.5084431 0.7347653 0.7774784 0.8236938 0.8970209 0.8970617 0.9465650 0.9476136 0.9652294 1.0117392 1.0605062 1.1645199 1.2170779 1.2465416 1.3082035 1.3667967 1.4080595 1.4453111 1.5708920 1.5846413 1.6303367 1.6510686 1.7610099 1.7660611 1.8236213 1.8610766 1.8973257 1.9860090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.09091 170 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4692104 -3.4659595 -3.4637440 -3.4605511 -3.4581984 -3.4569448 -2.9968660 -2.9966200 -2.2002343 -2.2000985 -2.1998335 -2.1998272 -2.1985299 -2.1984925 -2.1984279 -2.1983719 -2.1973083 -2.1972993 -0.4596272 -0.3927703 0.0495750 0.1199429 0.1345260 0.1548566 0.1854063 0.2373971 0.2640504 0.3242683 0.3381137 0.3585623 0.3913196 0.3992115 0.4681065 0.4752062 0.4971936 0.5171893 0.7373471 0.7700259 0.8301019 0.8734958 0.9017949 0.9428288 0.9650277 0.9705022 1.0122294 1.0677477 1.1639660 1.1994159 1.2447127 1.3207289 1.3784464 1.3858449 1.4701096 1.5598616 1.5959169 1.6205051 1.6688848 1.7240156 1.7442018 1.8435603 1.8996312 1.9090112 1.9802266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.18182 171 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4692109 -3.4659598 -3.4637441 -3.4605504 -3.4581967 -3.4569464 -2.9968651 -2.9966209 -2.2002244 -2.2001072 -2.1998335 -2.1998287 -2.1985194 -2.1984997 -2.1984267 -2.1983802 -2.1973101 -2.1972742 -0.4574320 -0.3961713 0.0546839 0.1145039 0.1388753 0.1570029 0.1834051 0.2409899 0.2640427 0.3182803 0.3425158 0.3588753 0.3913231 0.3991245 0.4571652 0.4670343 0.4942442 0.5338778 0.7256754 0.7797497 0.8415556 0.8465653 0.8912745 0.9394397 0.9684344 0.9967798 1.0180382 1.0847899 1.1575154 1.1755544 1.2425653 1.3403083 1.3568532 1.4095795 1.5035218 1.5513673 1.5975920 1.6121120 1.6521960 1.7049952 1.7461628 1.8645910 1.8829081 1.9683845 1.9747907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.27273 172 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4692116 -3.4659605 -3.4637438 -3.4605505 -3.4581971 -3.4569481 -2.9968640 -2.9966219 -2.2002079 -2.2001213 -2.1998353 -2.1998219 -2.1985304 -2.1984929 -2.1984466 -2.1983954 -2.1973166 -2.1972902 -0.4541701 -0.4009896 0.0622219 0.1072853 0.1450679 0.1595733 0.1801354 0.2456556 0.2639920 0.3123505 0.3462339 0.3593287 0.3913153 0.3989812 0.4467654 0.4580825 0.4917556 0.5484627 0.7075639 0.8083446 0.8191648 0.8535449 0.8834977 0.9360648 0.9719680 0.9925931 1.0272321 1.1090841 1.1215020 1.2044622 1.2425659 1.3265082 1.3662633 1.4354805 1.5099608 1.5482359 1.5845223 1.6207628 1.6423830 1.6895730 1.7909935 1.8289350 1.8732645 1.9301410 1.9791123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.36364 173 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4692122 -3.4659606 -3.4637436 -3.4605502 -3.4581973 -3.4569479 -2.9968630 -2.9966229 -2.2001962 -2.2001328 -2.1998346 -2.1998180 -2.1985248 -2.1984796 -2.1984325 -2.1983948 -2.1973105 -2.1972883 -0.4506007 -0.4059655 0.0711316 0.0990256 0.1521629 0.1620253 0.1756819 0.2499212 0.2638624 0.3075694 0.3488870 0.3597813 0.3913177 0.3988172 0.4403764 0.4489663 0.4905892 0.5565913 0.7015914 0.7833592 0.8508705 0.8650936 0.8821943 0.9340551 0.9710662 0.9804191 1.0231476 1.0611629 1.1717192 1.2393939 1.2530126 1.3032437 1.3858073 1.4254344 1.4773299 1.5627113 1.5949625 1.6277236 1.6690021 1.6948125 1.7756896 1.7872683 1.8677534 1.9100138 1.9569073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3582.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.45455 174 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4692117 -3.4659601 -3.4637439 -3.4605501 -3.4581975 -3.4569477 -2.9968624 -2.9966235 -2.2001779 -2.2001352 -2.1998574 -2.1998150 -2.1985048 -2.1984688 -2.1984357 -2.1983884 -2.1972945 -2.1972898 -0.4480711 -0.4093208 0.0804251 0.0902162 0.1579188 0.1646440 0.1704354 0.2524649 0.2636991 0.3049006 0.3502595 0.3600619 0.3913329 0.3986968 0.4386601 0.4421924 0.4901906 0.5587323 0.7076800 0.7588632 0.8690077 0.8731054 0.9042569 0.9333176 0.9481136 0.9843373 1.0090851 1.0341464 1.2107760 1.2520899 1.2692832 1.3092922 1.3688228 1.3983581 1.4866253 1.5322973 1.6367004 1.6484515 1.6781547 1.7168400 1.7336924 1.7712849 1.8452284 1.8702716 1.9728067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.00000 175 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4690907 -3.4652214 -3.4644983 -3.4606875 -3.4580947 -3.4570439 -2.9968399 -2.9966330 -2.2002051 -2.2000702 -2.1998517 -2.1998322 -2.1985605 -2.1985127 -2.1984231 -2.1983855 -2.1973027 -2.1973000 -0.4492332 -0.3895229 0.0616903 0.1072496 0.1074678 0.1594514 0.1897920 0.2333064 0.2710636 0.3177904 0.3360682 0.3528167 0.3881017 0.3914102 0.4632258 0.4703044 0.4822800 0.5052662 0.7312539 0.7827048 0.8465386 0.8760851 0.8840398 0.9412631 0.9464772 1.0220995 1.0278872 1.0586153 1.1645031 1.2358584 1.2377197 1.2830849 1.3772278 1.4627097 1.4705902 1.5593796 1.5801155 1.6481202 1.6883400 1.7553864 1.8063602 1.8203319 1.8549896 1.9004267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.09091 176 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690904 -3.4652212 -3.4644982 -3.4606875 -3.4580945 -3.4570423 -2.9968396 -2.9966333 -2.2002031 -2.2000695 -2.1998500 -2.1998309 -2.1985409 -2.1985064 -2.1984164 -2.1983781 -2.1972904 -2.1972748 -0.4485349 -0.3905446 0.0617419 0.1040863 0.1119605 0.1600940 0.1888900 0.2344778 0.2710468 0.3159689 0.3371549 0.3529837 0.3880477 0.3913890 0.4552107 0.4691183 0.4901163 0.5070602 0.7289214 0.7851311 0.8418884 0.8515344 0.8924060 0.9438107 0.9568149 1.0259920 1.0378532 1.0622358 1.1568969 1.2128532 1.2453269 1.3048221 1.3813653 1.4158076 1.5163565 1.5556712 1.5939368 1.6379566 1.6841159 1.7389171 1.7719260 1.8564440 1.8903763 1.9059727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.18182 177 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690914 -3.4652219 -3.4644980 -3.4606873 -3.4580929 -3.4570439 -2.9968389 -2.9966339 -2.2001991 -2.2000939 -2.1998551 -2.1998429 -2.1985311 -2.1985173 -2.1984096 -2.1983878 -2.1973120 -2.1972682 -0.4465384 -0.3934038 0.0623062 0.0994532 0.1201976 0.1617034 0.1862273 0.2376157 0.2709861 0.3117480 0.3393240 0.3533783 0.3878725 0.3913343 0.4447067 0.4652155 0.4950276 0.5182779 0.7172039 0.7911555 0.8274264 0.8391222 0.8884291 0.9389364 0.9745808 1.0285544 1.0538063 1.0931600 1.1461473 1.1826166 1.2445519 1.3347738 1.3822556 1.3958532 1.5330605 1.5702095 1.5886275 1.6470345 1.6685299 1.7202666 1.7586080 1.8976310 1.9119865 1.9346142 1.9990860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.27273 178 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690921 -3.4652224 -3.4644981 -3.4606869 -3.4580933 -3.4570452 -2.9968380 -2.9966348 -2.2001854 -2.2000965 -2.1998699 -2.1998492 -2.1985426 -2.1985213 -2.1984405 -2.1983895 -2.1973112 -2.1972808 -0.4435729 -0.3974887 0.0640328 0.0934381 0.1312553 0.1636201 0.1819011 0.2417322 0.2708710 0.3069738 0.3411662 0.3538896 0.3876116 0.3912582 0.4373776 0.4595501 0.4947804 0.5349894 0.6974428 0.7842957 0.8222279 0.8506868 0.8858284 0.9334190 0.9659007 1.0309304 1.0695440 1.1256545 1.1471816 1.1730672 1.2430736 1.3188533 1.3863465 1.4271661 1.4973180 1.5925244 1.6005610 1.6474587 1.6615215 1.7083805 1.7985221 1.8662813 1.9223129 1.9373057 1.9571270 1.9790025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.36364 179 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690914 -3.4652220 -3.4644981 -3.4606869 -3.4580938 -3.4570451 -2.9968371 -2.9966356 -2.2001706 -2.2001008 -2.1998668 -2.1998459 -2.1985259 -2.1984999 -2.1984396 -2.1983933 -2.1973050 -2.1972845 -0.4403269 -0.4017515 0.0671138 0.0869592 0.1432432 0.1651561 0.1760886 0.2455296 0.2707069 0.3029957 0.3422254 0.3543213 0.3873842 0.3911746 0.4336500 0.4538630 0.4941550 0.5490003 0.6813332 0.7629348 0.8314489 0.8774011 0.8862917 0.9280298 0.9474463 1.0239021 1.0797151 1.0937895 1.1967573 1.2061520 1.2445095 1.2975305 1.3706143 1.4427385 1.4829054 1.5941393 1.6122508 1.6628582 1.6832238 1.6998309 1.8129804 1.8268689 1.8883183 1.9135857 1.9439238 1.9762858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3184.027 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.45455 180 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690914 -3.4652226 -3.4644979 -3.4606862 -3.4580928 -3.4570452 -2.9968366 -2.9966361 -2.2001518 -2.2001030 -2.1998652 -2.1998309 -2.1985111 -2.1985041 -2.1984318 -2.1983872 -2.1972888 -2.1972690 -0.4380225 -0.4046556 0.0707549 0.0814798 0.1537465 0.1650287 0.1702603 0.2477919 0.2705682 0.3007618 0.3426180 0.3545549 0.3873098 0.3911145 0.4324972 0.4502001 0.4938493 0.5563362 0.6748148 0.7469269 0.8407053 0.8843983 0.9031053 0.9264421 0.9367811 1.0042900 1.0740058 1.0877295 1.2302316 1.2357415 1.2506550 1.3008402 1.3333814 1.4148775 1.5170310 1.5653540 1.6547616 1.6694704 1.6929006 1.7291523 1.7507384 1.8087877 1.8646938 1.8958856 1.9607038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.00000 181 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4688421 -3.4652652 -3.4644739 -3.4609497 -3.4579743 -3.4571570 -2.9968107 -2.9966498 -2.2001853 -2.2001031 -2.1998596 -2.1998584 -2.1985568 -2.1985229 -2.1984011 -2.1983884 -2.1972927 -2.1972725 -0.4369229 -0.3888821 0.0700553 0.0835090 0.1005758 0.1644187 0.1944762 0.2293769 0.2795677 0.3104303 0.3361320 0.3464257 0.3830192 0.3850623 0.4486388 0.4596377 0.4755861 0.5007903 0.7387487 0.7799592 0.8446990 0.8730076 0.8780745 0.9262122 0.9558122 1.0139172 1.0683657 1.0751902 1.1746879 1.2423702 1.2428291 1.2949634 1.3802788 1.4759563 1.5148713 1.5416644 1.6056620 1.6895197 1.7006527 1.7677860 1.7815531 1.8133539 1.8642161 1.8673888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.09091 182 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4688412 -3.4652653 -3.4644739 -3.4609495 -3.4579751 -3.4571562 -2.9968105 -2.9966500 -2.2001805 -2.2000905 -2.1998749 -2.1998597 -2.1985579 -2.1985274 -2.1984164 -2.1983791 -2.1972912 -2.1972783 -0.4363246 -0.3896613 0.0665000 0.0837120 0.1049335 0.1649877 0.1936823 0.2303636 0.2795267 0.3093859 0.3362385 0.3465900 0.3829884 0.3848859 0.4429564 0.4616778 0.4819668 0.5011453 0.7294605 0.7910681 0.8263860 0.8550578 0.8936888 0.9338534 0.9483610 1.0404599 1.0525065 1.0858276 1.1719332 1.2294047 1.2628893 1.2967449 1.3794567 1.4329253 1.5488963 1.5646306 1.5866151 1.6784742 1.7044336 1.7760968 1.7861578 1.8192255 1.8356738 1.9061176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.18182 183 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4688417 -3.4652655 -3.4644737 -3.4609493 -3.4579732 -3.4571572 -2.9968100 -2.9966505 -2.2001819 -2.2000945 -2.1998788 -2.1998599 -2.1985530 -2.1985317 -2.1984153 -2.1984039 -2.1972940 -2.1972744 -0.4346155 -0.3918554 0.0611016 0.0810137 0.1161209 0.1663937 0.1913427 0.2330341 0.2794111 0.3067135 0.3363862 0.3469255 0.3828946 0.3844306 0.4361361 0.4612153 0.4950389 0.5043575 0.7114109 0.7831471 0.8275932 0.8373474 0.8953906 0.9362398 0.9478340 1.0429865 1.0900769 1.0973086 1.1703799 1.2128790 1.2640554 1.3197333 1.3716649 1.4037277 1.5354380 1.5707494 1.6262477 1.6811463 1.6959027 1.7618501 1.7797491 1.8379459 1.8754541 1.9179973 1.9753494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.27273 184 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4688408 -3.4652656 -3.4644741 -3.4609491 -3.4579738 -3.4571583 -2.9968092 -2.9966512 -2.2001657 -2.2000969 -2.1998714 -2.1998543 -2.1985352 -2.1985228 -2.1984310 -2.1983905 -2.1973123 -2.1972837 -0.4320816 -0.3950219 0.0574994 0.0760436 0.1298479 0.1680316 0.1875504 0.2365978 0.2792369 0.3034138 0.3362456 0.3471785 0.3827681 0.3839187 0.4322143 0.4593946 0.4988376 0.5201053 0.6886765 0.7570694 0.8211786 0.8613680 0.8955376 0.9214235 0.9429170 1.0617401 1.0854915 1.1543057 1.1735752 1.1975966 1.2559437 1.3077081 1.3836095 1.4072327 1.5035744 1.5965498 1.6263002 1.6784865 1.7161836 1.7510177 1.8090709 1.8438012 1.8614331 1.9147035 1.9554320 1.9966491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3727.476 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.36364 185 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4688411 -3.4652657 -3.4644744 -3.4609494 -3.4579746 -3.4571585 -2.9968086 -2.9966518 -2.2001691 -2.2000976 -2.1998806 -2.1998614 -2.1985411 -2.1985319 -2.1984494 -2.1983996 -2.1973018 -2.1972838 -0.4293120 -0.3983705 0.0562367 0.0707035 0.1430481 0.1693694 0.1825570 0.2399366 0.2790431 0.3005327 0.3357926 0.3472635 0.3827284 0.3835218 0.4307123 0.4577604 0.4992095 0.5385721 0.6652501 0.7380114 0.8150462 0.8871252 0.8966294 0.9120227 0.9369874 1.0553659 1.1020559 1.1537560 1.1925721 1.2310370 1.2499740 1.2885627 1.3481507 1.4460589 1.5016824 1.5983079 1.6317720 1.6671620 1.7263984 1.7671080 1.7874051 1.8463749 1.8524734 1.9246715 1.9367714 1.9761609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.45455 186 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4688409 -3.4652651 -3.4644742 -3.4609491 -3.4579743 -3.4571584 -2.9968082 -2.9966522 -2.2001342 -2.2000942 -2.1998755 -2.1998617 -2.1985544 -2.1985131 -2.1984379 -2.1984018 -2.1972918 -2.1972837 -0.4273451 -0.4006798 0.0565881 0.0668270 0.1525493 0.1700812 0.1777184 0.2419494 0.2789083 0.2988893 0.3353660 0.3472633 0.3828534 0.3832507 0.4303847 0.4569355 0.4992380 0.5514397 0.6495319 0.7271923 0.8162091 0.8758723 0.8975136 0.9339679 0.9422712 1.0248489 1.1286690 1.1437794 1.2055166 1.2402525 1.2601638 1.3042218 1.3132483 1.4327083 1.5317674 1.6202259 1.6295917 1.6584887 1.7064410 1.7347879 1.8157253 1.8435331 1.8601217 1.8927254 1.9440138 1.9849366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7491.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4281.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.979 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.00000 187 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4684692 -3.4660211 -3.4637382 -3.4613288 -3.4578432 -3.4572839 -2.9967803 -2.9966702 -2.2001791 -2.2001111 -2.1999031 -2.1998872 -2.1985681 -2.1985502 -2.1984020 -2.1983953 -2.1973080 -2.1972792 -0.4243351 -0.3904817 0.0635632 0.0652927 0.1122371 0.1654751 0.1996753 0.2237486 0.2887399 0.3059978 0.3352361 0.3407955 0.3754640 0.3806599 0.4390960 0.4447959 0.4765858 0.4952744 0.7543806 0.7766022 0.8223758 0.8635501 0.8904946 0.9165313 0.9717864 1.0135326 1.0607463 1.0719146 1.2124418 1.2276600 1.2776236 1.3537653 1.3787281 1.4694443 1.5411229 1.5475329 1.6216034 1.6877428 1.7119161 1.7369356 1.7742972 1.7778144 1.8804172 1.9023338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.09091 188 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4684686 -3.4660205 -3.4637382 -3.4613286 -3.4578432 -3.4572829 -2.9967801 -2.9966703 -2.2001627 -2.2001141 -2.1998970 -2.1998810 -2.1985640 -2.1985436 -2.1984076 -2.1983873 -2.1972949 -2.1972845 -0.4238756 -0.3909878 0.0590057 0.0660894 0.1163593 0.1661977 0.1991734 0.2245520 0.2886798 0.3054425 0.3347433 0.3408547 0.3754533 0.3803518 0.4353936 0.4490453 0.4802864 0.4963152 0.7357653 0.7887886 0.8104188 0.8681125 0.8943502 0.9157015 0.9531834 1.0277608 1.0513005 1.1005868 1.2111021 1.2349687 1.2819860 1.3465013 1.3722676 1.4440488 1.5382642 1.5827314 1.5965234 1.6990571 1.7321900 1.7414557 1.7652231 1.7953503 1.8607184 1.8994046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.18182 189 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4684684 -3.4660208 -3.4637379 -3.4613284 -3.4578417 -3.4572838 -2.9967797 -2.9966707 -2.2001525 -2.2001032 -2.1998837 -2.1998774 -2.1985600 -2.1985351 -2.1984126 -2.1983929 -2.1972938 -2.1972701 -0.4225666 -0.3924230 0.0526869 0.0635609 0.1265037 0.1679486 0.1976927 0.2267768 0.2885154 0.3039442 0.3335693 0.3407549 0.3754205 0.3796402 0.4322094 0.4530042 0.4916741 0.4991121 0.7109158 0.7614982 0.8297483 0.8592637 0.8999844 0.9173902 0.9399672 1.0092326 1.1117340 1.1165734 1.2115823 1.2422493 1.2939839 1.3369159 1.3486738 1.4198329 1.5305480 1.5644147 1.6517472 1.7017612 1.7123397 1.7515762 1.8031871 1.8278368 1.8412512 1.8770983 1.9639473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3727.476 Mflops Seclr4(Backtransform (CPU)) : 0.010 580.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.27273 190 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4684683 -3.4660204 -3.4637381 -3.4613288 -3.4578423 -3.4572848 -2.9967792 -2.9966712 -2.2001571 -2.2000949 -2.1998827 -2.1998689 -2.1985642 -2.1985390 -2.1984198 -2.1984134 -2.1973097 -2.1972831 -0.4206347 -0.3945216 0.0475544 0.0589028 0.1388086 0.1698917 0.1953083 0.2298401 0.2882954 0.3019961 0.3321043 0.3402927 0.3753770 0.3789866 0.4312251 0.4550424 0.5022836 0.5094978 0.6847691 0.7318449 0.8207042 0.8852606 0.8928389 0.9073980 0.9356984 1.0291396 1.1105835 1.1673742 1.2233295 1.2330297 1.2913495 1.3091011 1.3761210 1.3951797 1.5176147 1.5909120 1.6384675 1.6852194 1.7421228 1.7591856 1.8038441 1.8212073 1.8615999 1.8776257 1.9562573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.36364 191 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4684675 -3.4660207 -3.4637378 -3.4613288 -3.4578424 -3.4572845 -2.9967788 -2.9966716 -2.2001332 -2.2000973 -2.1998829 -2.1998623 -2.1985422 -2.1985367 -2.1984313 -2.1983996 -2.1973029 -2.1972849 -0.4185329 -0.3967767 0.0445618 0.0540626 0.1501092 0.1713887 0.1922979 0.2328001 0.2880837 0.3002284 0.3306951 0.3396954 0.3753536 0.3786504 0.4314473 0.4563941 0.5056918 0.5291608 0.6574516 0.7117533 0.8082571 0.8667615 0.9056580 0.9299369 0.9329414 1.0637084 1.0900906 1.1796656 1.2191001 1.2633782 1.2791137 1.2985413 1.3590754 1.4293249 1.5236754 1.5985820 1.6242019 1.6809730 1.7193495 1.7529633 1.7834275 1.8249675 1.8624101 1.9282569 1.9656241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7491.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3745.929 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.45455 192 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4684675 -3.4660211 -3.4637379 -3.4613290 -3.4578430 -3.4572847 -2.9967785 -2.9966718 -2.2001357 -2.2001003 -2.1998838 -2.1998691 -2.1985583 -2.1985347 -2.1984364 -2.1984004 -2.1972943 -2.1972922 -0.4170453 -0.3983562 0.0435727 0.0507814 0.1573635 0.1721591 0.1897299 0.2346192 0.2879497 0.2991945 0.3297781 0.3393041 0.3753429 0.3785569 0.4318136 0.4572571 0.5077618 0.5447946 0.6369599 0.7018018 0.8036404 0.8496906 0.9063503 0.9312657 0.9698354 1.0460367 1.1162584 1.1568691 1.2227163 1.2415011 1.3076071 1.3251932 1.3339478 1.4453132 1.5340170 1.6068726 1.6390269 1.6575759 1.6792081 1.7551277 1.7637284 1.8051996 1.9084755 1.9576764 1.9610671 1.9958741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.00000 193 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4679831 -3.4667403 -3.4630358 -3.4618122 -3.4577034 -3.4574198 -2.9967499 -2.9966940 -2.2001483 -2.2001046 -2.1999088 -2.1998829 -2.1985594 -2.1985343 -2.1983976 -2.1983921 -2.1972875 -2.1972758 -0.4124846 -0.3949391 0.0543069 0.0548668 0.1304610 0.1600986 0.2051433 0.2171881 0.2969365 0.3039889 0.3341635 0.3367332 0.3706125 0.3747578 0.4337980 0.4355499 0.4794971 0.4893656 0.7736836 0.7770503 0.8064107 0.8378345 0.9044412 0.9155278 0.9930400 1.0194585 1.0417021 1.0513644 1.2215497 1.2238236 1.3591245 1.3831978 1.3932958 1.4825431 1.5596246 1.5605901 1.5930751 1.6090285 1.6720363 1.7038061 1.8079395 1.8323114 1.9203073 1.9272629 1.9989118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3727.476 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.09091 194 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4679837 -3.4667404 -3.4630361 -3.4618131 -3.4577041 -3.4574189 -2.9967498 -2.9966941 -2.2001449 -2.2001205 -2.1999087 -2.1998907 -2.1985601 -2.1985552 -2.1984106 -2.1983990 -2.1972946 -2.1972824 -0.4122104 -0.3951628 0.0512128 0.0544111 0.1335571 0.1613479 0.2049924 0.2177388 0.2968495 0.3037164 0.3334517 0.3364887 0.3706027 0.3745465 0.4323353 0.4388069 0.4823495 0.4912134 0.7453985 0.7737244 0.8168196 0.8575315 0.9015475 0.9139960 0.9598336 0.9984912 1.0661071 1.0959034 1.2224912 1.2273466 1.3579926 1.3721121 1.3836855 1.4765068 1.5401242 1.5705918 1.5816458 1.6216028 1.7027491 1.7203576 1.8013792 1.8394495 1.8891848 1.9170324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3727.476 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.18182 195 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4679841 -3.4667404 -3.4630358 -3.4618127 -3.4577034 -3.4574200 -2.9967496 -2.9966943 -2.2001442 -2.2001209 -2.1998976 -2.1998879 -2.1985714 -2.1985547 -2.1984044 -2.1983999 -2.1972949 -2.1972826 -0.4114322 -0.3958038 0.0458784 0.0510181 0.1413321 0.1644018 0.2045638 0.2193284 0.2966447 0.3029829 0.3317483 0.3355975 0.3705882 0.3741281 0.4323065 0.4432098 0.4911441 0.4964600 0.7157551 0.7415295 0.8390429 0.8748042 0.8941932 0.9152450 0.9379906 0.9724692 1.1246431 1.1293817 1.2255914 1.2445707 1.3365331 1.3426585 1.3788285 1.4675034 1.5356797 1.5510834 1.5858331 1.6500572 1.7094527 1.7768930 1.7969521 1.8378743 1.8676043 1.9013845 1.9934118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4238.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 578.397 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.27273 196 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4679836 -3.4667401 -3.4630354 -3.4618130 -3.4577033 -3.4574199 -2.9967494 -2.9966945 -2.2001427 -2.2001092 -2.1998876 -2.1998840 -2.1985711 -2.1985302 -2.1984206 -2.1984092 -2.1972926 -2.1972790 -0.4102957 -0.3967596 0.0406262 0.0461489 0.1507317 0.1678170 0.2039197 0.2216637 0.2963853 0.3020246 0.3296870 0.3341966 0.3705765 0.3738121 0.4336255 0.4469664 0.5041490 0.5055386 0.6868648 0.7108652 0.8281953 0.8658474 0.9113464 0.9195845 0.9313185 0.9902800 1.1317009 1.1645593 1.2487640 1.2554097 1.3028007 1.3253351 1.3917285 1.4510548 1.5337209 1.5731605 1.5933542 1.6354836 1.6950839 1.7480000 1.8251504 1.8707592 1.8775283 1.9129662 1.9766402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7678.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7678.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3839.107 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.836 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.36364 197 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4679837 -3.4667402 -3.4630363 -3.4618133 -3.4577038 -3.4574212 -2.9967491 -2.9966947 -2.2001320 -2.2001156 -2.1998984 -2.1998883 -2.1985832 -2.1985627 -2.1984411 -2.1984290 -2.1973132 -2.1973081 -0.4090765 -0.3978140 0.0368662 0.0415605 0.1589166 0.1704480 0.2031924 0.2240648 0.2961567 0.3011350 0.3278033 0.3328155 0.3705701 0.3736945 0.4351992 0.4497061 0.5125045 0.5229595 0.6588482 0.6878120 0.8114318 0.8424025 0.9143569 0.9282374 0.9600379 1.0305752 1.1104951 1.1612989 1.2368874 1.2647203 1.3056835 1.3511389 1.4205759 1.4299626 1.5427323 1.5919323 1.6012894 1.6174400 1.6697998 1.6856929 1.8210555 1.8609750 1.9252044 1.9432975 1.9920220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7528.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3346.171 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.45455 198 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4679823 -3.4667406 -3.4630360 -3.4618135 -3.4577038 -3.4574199 -2.9967490 -2.9966948 -2.2001294 -2.2001042 -2.1998878 -2.1998792 -2.1985576 -2.1985512 -2.1984230 -2.1984048 -2.1972918 -2.1972847 -0.4082229 -0.3985695 0.0351154 0.0386904 0.1636878 0.1718113 0.2026671 0.2256099 0.2960292 0.3006084 0.3266638 0.3319907 0.3705702 0.3736901 0.4361921 0.4512088 0.5183076 0.5371728 0.6385939 0.6752506 0.8027820 0.8275113 0.9145938 0.9272590 1.0026926 1.0621184 1.0893483 1.1308267 1.2298634 1.2418448 1.3579613 1.3715630 1.4109863 1.4514818 1.5316438 1.5985157 1.6055235 1.6273065 1.6334174 1.6625545 1.7868600 1.8401121 1.9486832 1.9818223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.00000 199 MATRIX SIZE 604 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4674017 -3.4674017 -3.4623872 -3.4623872 -3.4575611 -3.4575611 -2.9967208 -2.9967208 -2.2001360 -2.2001360 -2.1998886 -2.1998886 -2.1985535 -2.1985535 -2.1984005 -2.1984005 -2.1972835 -2.1972835 -0.4024075 -0.4024075 0.0510536 0.0510536 0.1476863 0.1476863 0.2109003 0.2109003 0.3019943 0.3019943 0.3344217 0.3344217 0.3703476 0.3703476 0.4323905 0.4323905 0.4838761 0.4838761 0.7809684 0.7809684 0.8123579 0.8123579 0.9128305 0.9128305 1.0175030 1.0175030 1.0322633 1.0322633 1.2227462 1.2227462 1.3884107 1.3884107 1.4619104 1.4619104 1.5489017 1.5489017 1.5905151 1.5905151 1.6586831 1.6586831 1.8591355 1.8591355 1.9217242 1.9217242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.09091 200 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4674012 -3.4674012 -3.4623870 -3.4623870 -3.4575617 -3.4575617 -2.9967208 -2.9967208 -2.2001231 -2.2001231 -2.1998863 -2.1998863 -2.1985511 -2.1985511 -2.1983996 -2.1983996 -2.1972902 -2.1972902 -0.4023638 -0.4023638 0.0493093 0.0493093 0.1497972 0.1497972 0.2111102 0.2111102 0.3018652 0.3018652 0.3338320 0.3338320 0.3703114 0.3703114 0.4334024 0.4334024 0.4862835 0.4862835 0.7579973 0.7579973 0.8350386 0.8350386 0.9118824 0.9118824 0.9739944 0.9739944 1.0824811 1.0824811 1.2241548 1.2241548 1.3750872 1.3750872 1.4653018 1.4653018 1.5378459 1.5378459 1.5836177 1.5836177 1.6925516 1.6925516 1.8481981 1.8481981 1.9129162 1.9129162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7491.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3745.929 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.18182 201 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4674017 -3.4674017 -3.4623881 -3.4623881 -3.4575611 -3.4575611 -2.9967208 -2.9967208 -2.2001307 -2.2001307 -2.1999042 -2.1999042 -2.1985579 -2.1985579 -2.1984034 -2.1984034 -2.1972856 -2.1972856 -0.4022460 -0.4022460 0.0449653 0.0449653 0.1550595 0.1550595 0.2117514 0.2117514 0.3015241 0.3015241 0.3322617 0.3322617 0.3702418 0.3702418 0.4359648 0.4359648 0.4934493 0.4934493 0.7260132 0.7260132 0.8557911 0.8557911 0.9130968 0.9130968 0.9442374 0.9442374 1.1318423 1.1318423 1.2342734 1.2342734 1.3399007 1.3399007 1.4727997 1.4727997 1.5304549 1.5304549 1.5739385 1.5739385 1.7433868 1.7433868 1.8181975 1.8181975 1.9198067 1.9198067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7491.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4281.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.27273 202 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4674013 -3.4674013 -3.4623879 -3.4623879 -3.4575614 -3.4575614 -2.9967208 -2.9967208 -2.2001150 -2.2001150 -2.1998995 -2.1998995 -2.1985634 -2.1985634 -2.1984073 -2.1984073 -2.1972929 -2.1972929 -0.4020912 -0.4020912 0.0398557 0.0398557 0.1612043 0.1612043 0.2128034 0.2128034 0.3011006 0.3011006 0.3302069 0.3302069 0.3702116 0.3702116 0.4390364 0.4390364 0.5047980 0.5047980 0.6955877 0.6955877 0.8437126 0.8437126 0.9218410 0.9218410 0.9535253 0.9535253 1.1505865 1.1505865 1.2617126 1.2617126 1.3059601 1.3059601 1.4815492 1.4815492 1.5299077 1.5299077 1.5738534 1.5738534 1.7153970 1.7153970 1.8526692 1.8526692 1.9313135 1.9313135 1.9968508 1.9968508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7566.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4323.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.36364 203 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4674012 -3.4674012 -3.4623878 -3.4623878 -3.4575614 -3.4575614 -2.9967208 -2.9967208 -2.2001197 -2.2001197 -2.1998912 -2.1998912 -2.1985607 -2.1985607 -2.1984223 -2.1984223 -2.1973079 -2.1973079 -0.4019488 -0.4019488 0.0356012 0.0356012 0.1662024 0.1662024 0.2140213 0.2140213 0.3007349 0.3007349 0.3283155 0.3283155 0.3702250 0.3702250 0.4416234 0.4416234 0.5181835 0.5181835 0.6693749 0.6693749 0.8233170 0.8233170 0.9220076 0.9220076 0.9941578 0.9941578 1.1360001 1.1360001 1.2496882 1.2496882 1.3395868 1.3395868 1.4914909 1.4914909 1.5183828 1.5183828 1.5938820 1.5938820 1.6563073 1.6563073 1.8631609 1.8631609 1.9431249 1.9431249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7715.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3857.926 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.45455 204 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4674014 -3.4674014 -3.4623884 -3.4623884 -3.4575616 -3.4575616 -2.9967208 -2.9967208 -2.2001272 -2.2001272 -2.1998979 -2.1998979 -2.1985779 -2.1985779 -2.1984245 -2.1984245 -2.1972953 -2.1972953 -0.4018642 -0.4018642 0.0332333 0.0332333 0.1689008 0.1689008 0.2148772 0.2148772 0.3005217 0.3005217 0.3271808 0.3271808 0.3702436 0.3702436 0.4430729 0.4430729 0.5284204 0.5284204 0.6526369 0.6526369 0.8113782 0.8113782 0.9216703 0.9216703 1.0377538 1.0377538 1.1030065 1.1030065 1.2349886 1.2349886 1.3856583 1.3856583 1.4943511 1.4943511 1.5097010 1.5097010 1.6085434 1.6085434 1.6179354 1.6179354 1.8307337 1.8307337 1.9727666 1.9727666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.00000 205 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4693677 -3.4651939 -3.4645246 -3.4604158 -3.4581236 -3.4570149 -2.9968460 -2.9966280 -2.2001719 -2.2000968 -2.1998393 -2.1998172 -2.1985318 -2.1985115 -2.1984276 -2.1983712 -2.1973204 -2.1972634 -0.4512375 -0.3884964 0.0598276 0.1119941 0.1233744 0.1491656 0.1858903 0.2321564 0.2675384 0.3160818 0.3350571 0.3494102 0.3904424 0.3945044 0.4707012 0.4768060 0.4854984 0.4890937 0.7196567 0.7821299 0.8531777 0.8773989 0.8941980 0.9474769 0.9648244 0.9853675 1.0326047 1.0464703 1.1756168 1.2426181 1.2756280 1.3012843 1.3727715 1.4208133 1.4419981 1.5854683 1.6094623 1.6152154 1.6667684 1.7448627 1.7723688 1.8064768 1.8698068 1.9075289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.09091 206 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4693685 -3.4651932 -3.4645252 -3.4604161 -3.4581235 -3.4570144 -2.9968458 -2.9966282 -2.2001948 -2.2000908 -2.1998364 -2.1998247 -2.1985536 -2.1985078 -2.1984266 -2.1983778 -2.1973108 -2.1972898 -0.4505154 -0.3895881 0.0610794 0.1107441 0.1245441 0.1502095 0.1846572 0.2334994 0.2675421 0.3141687 0.3363715 0.3495815 0.3904453 0.3944721 0.4627647 0.4730602 0.4817690 0.5035572 0.7282406 0.7723748 0.8399035 0.8634879 0.9058461 0.9584708 0.9679223 0.9856104 1.0465343 1.0491936 1.1648336 1.2139444 1.2837381 1.3153387 1.3831865 1.3970671 1.4775735 1.5744657 1.6067186 1.6080148 1.6943250 1.7158813 1.7472094 1.8477475 1.8682860 1.9305073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.010 559.862 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.18182 207 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4693684 -3.4651938 -3.4645256 -3.4604161 -3.4581216 -3.4570158 -2.9968450 -2.9966289 -2.2001924 -2.2000931 -2.1998488 -2.1998308 -2.1985348 -2.1985190 -2.1984236 -2.1983759 -2.1973056 -2.1972636 -0.4484490 -0.3926382 0.0645776 0.1073622 0.1279657 0.1530228 0.1810478 0.2370953 0.2675369 0.3097994 0.3391283 0.3500228 0.3904443 0.3943980 0.4508568 0.4617059 0.4861926 0.5205949 0.7446240 0.7524106 0.8258548 0.8450832 0.9082760 0.9650468 0.9859677 0.9884643 1.0463332 1.0920308 1.1514255 1.1617481 1.2851128 1.3419481 1.3725341 1.4110318 1.5284018 1.5358727 1.6010701 1.6215189 1.6787182 1.7059035 1.7517746 1.8584566 1.9117008 1.9459372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.27273 208 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4693684 -3.4651939 -3.4645253 -3.4604161 -3.4581227 -3.4570168 -2.9968440 -2.9966299 -2.2001837 -2.2000964 -2.1998626 -2.1998356 -2.1985427 -2.1985075 -2.1984431 -2.1983866 -2.1973145 -2.1972924 -0.4453780 -0.3969827 0.0696370 0.1026030 0.1333717 0.1568197 0.1753719 0.2418062 0.2674872 0.3049414 0.3417529 0.3506721 0.3904451 0.3942693 0.4393755 0.4534374 0.4887999 0.5367439 0.7134510 0.7886346 0.8039868 0.8421876 0.9077170 0.9634632 0.9847570 0.9990210 1.0441109 1.1064596 1.1488542 1.1614706 1.2817911 1.3489008 1.3639690 1.4371068 1.4933341 1.5813993 1.5934692 1.6381486 1.6618150 1.6882468 1.8144657 1.8317710 1.9059426 1.9555664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.36364 209 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4693687 -3.4651946 -3.4645251 -3.4604152 -3.4581220 -3.4570178 -2.9968431 -2.9966307 -2.2001653 -2.2001048 -2.1998623 -2.1998324 -2.1985388 -2.1985164 -2.1984493 -2.1983746 -2.1973091 -2.1972896 -0.4420138 -0.4015018 0.0753614 0.0972488 0.1402315 0.1604957 0.1682416 0.2461347 0.2673603 0.3009672 0.3436205 0.3513468 0.3904819 0.3940991 0.4305261 0.4483381 0.4902278 0.5492490 0.6907648 0.7805555 0.8329539 0.8482295 0.9064684 0.9618042 0.9753023 0.9919982 1.0326981 1.0679905 1.1924973 1.2129541 1.2810269 1.3268015 1.3565040 1.4427225 1.4735881 1.5719774 1.6322961 1.6367235 1.6844693 1.7170798 1.7950295 1.8239883 1.8801313 1.9395379 1.9766749 1.9918002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7092.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3546.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.45455 210 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4693701 -3.4651944 -3.4645247 -3.4604134 -3.4581219 -3.4570171 -2.9968426 -2.9966312 -2.2001409 -2.2001194 -2.1998471 -2.1998141 -2.1985283 -2.1984918 -2.1984405 -2.1983893 -2.1972947 -2.1972742 -0.4396246 -0.4045704 0.0803415 0.0925134 0.1471203 0.1611834 0.1627950 0.2487022 0.2672276 0.2987830 0.3445400 0.3517930 0.3905085 0.3939622 0.4257641 0.4460401 0.4908564 0.5557010 0.6802334 0.7658670 0.8538387 0.8787828 0.9050056 0.9454111 0.9614690 0.9831435 1.0186727 1.0586435 1.2335350 1.2588333 1.2843766 1.3107005 1.3225126 1.4234257 1.4895876 1.5435942 1.6402725 1.6929799 1.6959964 1.7651845 1.7780262 1.7869141 1.8286367 1.8922176 1.9811202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.00000 211 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4693890 -3.4653185 -3.4644205 -3.4604161 -3.4580313 -3.4571018 -2.9968221 -2.9966391 -2.2001454 -2.2000658 -2.1998489 -2.1998428 -2.1985639 -2.1985311 -2.1984243 -2.1983719 -2.1973017 -2.1972638 -0.4403161 -0.3858272 0.0717110 0.1011932 0.1019040 0.1554809 0.1874973 0.2291464 0.2725495 0.3062082 0.3339418 0.3403041 0.3885348 0.3898813 0.4586186 0.4692154 0.4761432 0.4799292 0.7113719 0.7720258 0.8438210 0.8862279 0.8907311 0.9439640 0.9754545 1.0215169 1.0413215 1.0817896 1.1760075 1.2561656 1.2846485 1.2893773 1.3905348 1.4312941 1.4877881 1.5885424 1.5914439 1.6429279 1.6752971 1.7398029 1.7563952 1.8223114 1.9032056 1.9050232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7056.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3528.479 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.09091 212 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4693884 -3.4653183 -3.4644200 -3.4604156 -3.4580311 -3.4571003 -2.9968218 -2.9966393 -2.2001442 -2.2000581 -2.1998647 -2.1998304 -2.1985419 -2.1985286 -2.1984085 -2.1983776 -2.1972756 -2.1972584 -0.4396606 -0.3867475 0.0714964 0.0994327 0.1049563 0.1563926 0.1859601 0.2303846 0.2725485 0.3050008 0.3344511 0.3405694 0.3885203 0.3898573 0.4508197 0.4653985 0.4792248 0.4892925 0.7173996 0.7695291 0.8229087 0.8642311 0.9189319 0.9444778 0.9784469 1.0404070 1.0427045 1.0806008 1.1636002 1.2246240 1.2967688 1.3122419 1.3936573 1.4137463 1.5161412 1.5608994 1.6040970 1.6346412 1.6951102 1.7211972 1.7908491 1.8068973 1.8805878 1.9480355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4073.280 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.18182 213 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4693894 -3.4653187 -3.4644200 -3.4604158 -3.4580295 -3.4571015 -2.9968212 -2.9966399 -2.2001553 -2.2000705 -2.1998701 -2.1998324 -2.1985529 -2.1985290 -2.1984107 -2.1983837 -2.1972844 -2.1972660 -0.4377871 -0.3893294 0.0712163 0.0970492 0.1107835 0.1588994 0.1815523 0.2337155 0.2725224 0.3019721 0.3355685 0.3412497 0.3884667 0.3897870 0.4392554 0.4586999 0.4851838 0.5046176 0.7271928 0.7580593 0.8054388 0.8380076 0.9339286 0.9561549 0.9801793 1.0390768 1.0759827 1.0939482 1.1488014 1.1750589 1.3015287 1.3529150 1.3882056 1.4014175 1.5206462 1.5685482 1.6054529 1.6513974 1.7039759 1.7131886 1.7642033 1.8733033 1.8772297 1.9729683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3582.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.27273 214 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4693894 -3.4653195 -3.4644192 -3.4604157 -3.4580301 -3.4571019 -2.9968204 -2.9966407 -2.2001547 -2.2000734 -2.1998687 -2.1998338 -2.1985499 -2.1985387 -2.1984108 -2.1983794 -2.1972998 -2.1972670 -0.4350035 -0.3930328 0.0713815 0.0941958 0.1185005 0.1622851 0.1749480 0.2381127 0.2724411 0.2983635 0.3365864 0.3421617 0.3883876 0.3896881 0.4290010 0.4540363 0.4891979 0.5217362 0.7043319 0.7683721 0.8046194 0.8247334 0.9314588 0.9570285 0.9890976 1.0298755 1.0800631 1.1219863 1.1354317 1.1769825 1.2991901 1.3516853 1.3712184 1.4240064 1.5018681 1.6032553 1.6266589 1.6646271 1.6812766 1.7037804 1.8022563 1.8719386 1.9151041 1.9715044 1.9898668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.36364 215 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4693899 -3.4653189 -3.4644206 -3.4604158 -3.4580305 -3.4571036 -2.9968196 -2.9966414 -2.2001422 -2.2000801 -2.1998756 -2.1998468 -2.1985577 -2.1985270 -2.1984476 -2.1983969 -2.1973029 -2.1972845 -0.4319533 -0.3969210 0.0720176 0.0914763 0.1268691 0.1644333 0.1683335 0.2421778 0.2722918 0.2953565 0.3371704 0.3430118 0.3883098 0.3895846 0.4214497 0.4517266 0.4915363 0.5381820 0.6733258 0.7701805 0.8141312 0.8419915 0.9205297 0.9507380 0.9914295 1.0039036 1.0840511 1.1024668 1.1594743 1.2375526 1.2956391 1.3165227 1.3454775 1.4551521 1.5035582 1.5900934 1.6444953 1.6730714 1.7019181 1.7283743 1.8184118 1.8647903 1.8884553 1.9399287 1.9527287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.45455 216 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4693898 -3.4653193 -3.4644214 -3.4604155 -3.4580300 -3.4571032 -2.9968192 -2.9966418 -2.2001453 -2.2000826 -2.1998760 -2.1998503 -2.1985340 -2.1985239 -2.1984511 -2.1983913 -2.1972915 -2.1972742 -0.4297831 -0.3995863 0.0726437 0.0897378 0.1336021 0.1597037 0.1686095 0.2445958 0.2721504 0.2937096 0.3373709 0.3435365 0.3882640 0.3895321 0.4174484 0.4510067 0.4926173 0.5496582 0.6535120 0.7629562 0.8257923 0.8766553 0.9070636 0.9380020 0.9766194 0.9899970 1.0807986 1.1028141 1.1997960 1.2518724 1.2969565 1.3032834 1.3315575 1.4461246 1.5233411 1.5644525 1.6577509 1.6864464 1.7409515 1.7635762 1.8111190 1.8257281 1.8448984 1.9009880 1.9903782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 11017.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.00000 217 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4692718 -3.4661009 -3.4636622 -3.4605501 -3.4579249 -3.4572029 -2.9967957 -2.9966534 -2.2001261 -2.2000808 -2.1998811 -2.1998781 -2.1985795 -2.1985517 -2.1984027 -2.1983907 -2.1972806 -2.1972793 -0.4283303 -0.3844256 0.0714479 0.0792979 0.1053766 0.1625087 0.1904537 0.2251623 0.2788204 0.2989647 0.3314856 0.3323624 0.3820979 0.3889263 0.4441965 0.4558650 0.4709063 0.4763963 0.7137252 0.7602183 0.8162263 0.8687646 0.9158351 0.9508948 0.9839152 1.0219839 1.0890344 1.1008488 1.1841667 1.2452495 1.2962362 1.3134788 1.4052513 1.4571494 1.5106614 1.5818145 1.5882548 1.6792721 1.6840992 1.7291945 1.7597393 1.8232519 1.8888759 1.9062501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.09091 218 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4692710 -3.4661009 -3.4636620 -3.4605502 -3.4579253 -3.4572010 -2.9967956 -2.9966536 -2.2001282 -2.2000747 -2.1998810 -2.1998612 -2.1985726 -2.1985472 -2.1984129 -2.1983963 -2.1972790 -2.1972639 -0.4277712 -0.3851345 0.0694477 0.0797863 0.1075724 0.1631486 0.1890196 0.2263250 0.2787985 0.2982197 0.3312263 0.3329186 0.3820920 0.3887724 0.4386693 0.4556723 0.4764374 0.4795292 0.7141829 0.7628369 0.7992225 0.8753098 0.9037749 0.9533600 0.9870711 1.0424214 1.0777721 1.1063702 1.1818910 1.2363222 1.3050892 1.3176463 1.4011891 1.4348586 1.5425235 1.5595796 1.5922191 1.6829995 1.7070443 1.7423116 1.7670949 1.8249429 1.8434341 1.9346495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3582.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.18182 219 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4692705 -3.4661007 -3.4636614 -3.4605500 -3.4579239 -3.4572016 -2.9967950 -2.9966540 -2.2001245 -2.2000589 -2.1998737 -2.1998512 -2.1985607 -2.1985494 -2.1984065 -2.1983924 -2.1972833 -2.1972592 -0.4261744 -0.3871328 0.0659319 0.0795517 0.1133495 0.1647698 0.1851428 0.2294358 0.2787264 0.2962882 0.3310127 0.3338047 0.3820807 0.3883807 0.4299248 0.4535031 0.4852343 0.4902768 0.7121349 0.7518409 0.7971747 0.8452540 0.9255146 0.9530953 0.9818978 1.0466694 1.0983291 1.1172892 1.1810851 1.2053792 1.3166547 1.3423981 1.3803974 1.4134705 1.5257704 1.5887999 1.6213302 1.7071681 1.7120056 1.7428639 1.7844167 1.8285458 1.8413327 1.9397915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.27273 220 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4692713 -3.4661013 -3.4636610 -3.4605497 -3.4579241 -3.4572024 -2.9967944 -2.9966546 -2.2001274 -2.2000671 -2.1998822 -2.1998509 -2.1985599 -2.1985459 -2.1984124 -2.1983876 -2.1972979 -2.1972654 -0.4238062 -0.3900250 0.0630185 0.0781660 0.1209263 0.1661778 0.1802899 0.2335127 0.2785935 0.2939208 0.3308202 0.3346269 0.3820566 0.3879227 0.4222900 0.4520075 0.4905097 0.5077961 0.6913818 0.7430255 0.8161376 0.8237390 0.9255626 0.9532427 0.9849337 1.0426430 1.0855958 1.1619917 1.1723709 1.2085073 1.3100494 1.3271703 1.3779566 1.4195719 1.5256741 1.6141248 1.6572375 1.6841671 1.7257435 1.7470208 1.7957340 1.8499499 1.8802425 1.9179033 1.9651537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.36364 221 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4692711 -3.4661016 -3.4636619 -3.4605498 -3.4579248 -3.4572034 -2.9967938 -2.9966552 -2.2001289 -2.2000717 -2.1998842 -2.1998562 -2.1985561 -2.1985495 -2.1984407 -2.1984003 -2.1972997 -2.1972748 -0.4212143 -0.3930974 0.0612243 0.0764931 0.1285781 0.1647563 0.1775017 0.2372665 0.2784129 0.2919289 0.3305056 0.3352911 0.3820359 0.3875816 0.4167500 0.4517389 0.4942435 0.5267060 0.6593874 0.7460433 0.8026635 0.8572110 0.9012751 0.9550611 0.9913161 1.0251966 1.0905175 1.1581838 1.1770646 1.2673239 1.2754989 1.3093117 1.3577076 1.4612650 1.5414354 1.6209134 1.6424479 1.6851502 1.7292709 1.7835514 1.8311336 1.8357557 1.8594524 1.9135521 1.9692761 1.9905908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.45455 222 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4692702 -3.4661015 -3.4636606 -3.4605495 -3.4579243 -3.4572029 -2.9967935 -2.9966555 -2.2001175 -2.2000684 -2.1998764 -2.1998401 -2.1985664 -2.1985189 -2.1984564 -2.1983930 -2.1972959 -2.1972733 -0.4193690 -0.3952268 0.0604428 0.0753883 0.1341645 0.1612016 0.1774091 0.2394998 0.2782708 0.2908535 0.3302181 0.3356855 0.3820253 0.3874523 0.4138325 0.4519771 0.4961577 0.5419008 0.6357890 0.7472034 0.8016150 0.8764691 0.8971759 0.9501589 0.9908283 0.9960932 1.1240934 1.1495346 1.1801856 1.2335424 1.3044620 1.3265280 1.3451046 1.4633204 1.5646947 1.6011823 1.6647397 1.6860732 1.7219398 1.7813982 1.8320468 1.8470955 1.8561298 1.9131062 1.9706054 1.9798222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.339 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.00000 223 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4690175 -3.4668462 -3.4629406 -3.4608129 -3.4578084 -3.4573149 -2.9967683 -2.9966710 -2.2001033 -2.2000819 -2.1998915 -2.1998821 -2.1985889 -2.1985689 -2.1984013 -2.1983969 -2.1972831 -2.1972788 -0.4161717 -0.3851892 0.0609199 0.0619892 0.1219854 0.1668975 0.1941966 0.2188525 0.2854568 0.2947719 0.3268007 0.3281002 0.3765490 0.3863506 0.4343510 0.4392217 0.4701834 0.4734109 0.7249046 0.7524327 0.7938064 0.8377141 0.9451065 0.9645548 0.9936345 1.0252796 1.0895852 1.0951467 1.2256412 1.2335384 1.3239512 1.3673946 1.4104597 1.4798617 1.5207571 1.5670893 1.5879097 1.6534050 1.7159465 1.7470371 1.7604230 1.7686511 1.8888303 1.9388607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.09091 224 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690169 -3.4668468 -3.4629404 -3.4608129 -3.4578091 -3.4573129 -2.9967682 -2.9966711 -2.2001056 -2.2000835 -2.1998891 -2.1998805 -2.1985820 -2.1985725 -2.1984006 -2.1983832 -2.1972865 -2.1972590 -0.4157452 -0.3856559 0.0585530 0.0628505 0.1235464 0.1670746 0.1933189 0.2200703 0.2854107 0.2943578 0.3266107 0.3282228 0.3765485 0.3860438 0.4302509 0.4415060 0.4729874 0.4772521 0.7168637 0.7562145 0.7839065 0.8577443 0.9135038 0.9670061 0.9929546 1.0339877 1.0774919 1.1267464 1.2253692 1.2338917 1.3259883 1.3600642 1.3949931 1.4591895 1.5528930 1.5673484 1.5777249 1.6950576 1.7221058 1.7456466 1.7592422 1.7766370 1.8684717 1.9274558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.18182 225 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690166 -3.4668469 -3.4629398 -3.4608127 -3.4578075 -3.4573137 -2.9967679 -2.9966714 -2.2001081 -2.2000719 -2.1998837 -2.1998798 -2.1985816 -2.1985528 -2.1984126 -2.1984044 -2.1972874 -2.1972538 -0.4145308 -0.3869782 0.0550927 0.0624808 0.1276235 0.1672543 0.1913122 0.2232203 0.2852871 0.2932908 0.3261758 0.3284016 0.3765456 0.3853257 0.4244698 0.4431177 0.4820136 0.4860096 0.7040678 0.7353104 0.8023222 0.8635013 0.8949218 0.9673070 0.9761023 1.0189417 1.1297066 1.1385331 1.2256141 1.2311194 1.3378191 1.3489837 1.3612328 1.4386221 1.5385763 1.5939710 1.6330229 1.7164955 1.7257256 1.7641110 1.7837896 1.7941229 1.8330123 1.9038589 1.9829813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3248.240 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.27273 226 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690159 -3.4668470 -3.4629394 -3.4608129 -3.4578078 -3.4573143 -2.9967674 -2.9966718 -2.2001144 -2.2000749 -2.1998832 -2.1998579 -2.1985670 -2.1985503 -2.1984179 -2.1983933 -2.1973012 -2.1972734 -0.4127371 -0.3889144 0.0519287 0.0610187 0.1329181 0.1665285 0.1895414 0.2271949 0.2851060 0.2919880 0.3255775 0.3285180 0.3765288 0.3846110 0.4194895 0.4440426 0.4918628 0.5002338 0.6827045 0.7193985 0.8183975 0.8488675 0.8970592 0.9608966 0.9780302 1.0179417 1.1086852 1.1889264 1.2241129 1.2378765 1.3059076 1.3375329 1.3936053 1.4162854 1.5515548 1.6209528 1.6719108 1.6898397 1.7378986 1.7681936 1.7974614 1.8401022 1.8475648 1.8711966 1.9356636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3280.669 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.36364 227 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690159 -3.4668464 -3.4629394 -3.4608136 -3.4578081 -3.4573150 -2.9967670 -2.9966722 -2.2001023 -2.2000717 -2.1998906 -2.1998593 -2.1985739 -2.1985489 -2.1984393 -2.1984011 -2.1972968 -2.1972801 -0.4107823 -0.3910006 0.0496943 0.0593157 0.1381268 0.1643771 0.1889060 0.2307577 0.2849059 0.2909190 0.3248664 0.3286309 0.3765206 0.3841819 0.4158715 0.4448879 0.4988500 0.5185715 0.6535565 0.7174307 0.8022731 0.8695481 0.8849584 0.9644731 0.9897635 1.0280273 1.0756759 1.1844069 1.2213613 1.2612398 1.3024654 1.3379050 1.3859140 1.4506075 1.5754746 1.6345224 1.6510367 1.6853617 1.7486818 1.7642938 1.8001979 1.8101600 1.8661372 1.9070245 1.9598781 1.9866460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.45455 228 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4690159 -3.4668468 -3.4629392 -3.4608139 -3.4578080 -3.4573144 -2.9967668 -2.9966724 -2.2001027 -2.2000773 -2.1998993 -2.1998568 -2.1985866 -2.1985412 -2.1984594 -2.1984033 -2.1972873 -2.1972752 -0.4093944 -0.3924668 0.0485910 0.0581992 0.1417454 0.1620602 0.1889849 0.2328470 0.2847697 0.2903531 0.3243537 0.3287199 0.3765134 0.3840360 0.4139528 0.4454624 0.5025898 0.5339476 0.6313605 0.7190814 0.7939077 0.8507134 0.9204160 0.9637007 0.9952328 1.0096479 1.0951265 1.1424140 1.2236543 1.2502731 1.3408667 1.3552054 1.3706953 1.4719595 1.5867573 1.6392898 1.6489670 1.6836565 1.7407984 1.7503119 1.7717548 1.7877272 1.9197276 1.9625983 1.9767994 1.9769975 1.9957099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.00000 229 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4686336 -3.4675315 -3.4622755 -3.4611965 -3.4576852 -3.4574335 -2.9967412 -2.9966917 -2.2001076 -2.2000855 -2.1998880 -2.1998846 -2.1985798 -2.1985671 -2.1983996 -2.1983986 -2.1972888 -2.1972753 -0.4048736 -0.3887995 0.0513528 0.0518803 0.1405889 0.1656482 0.1984801 0.2108600 0.2907258 0.2934175 0.3239963 0.3249915 0.3737977 0.3811607 0.4282610 0.4287952 0.4698958 0.4712869 0.7407373 0.7499472 0.7795143 0.8071370 0.9693424 0.9768532 1.0075725 1.0285964 1.0710582 1.0735750 1.2355601 1.2481966 1.3879808 1.4118746 1.4170459 1.5048434 1.5347388 1.5621259 1.5791007 1.5994902 1.6344691 1.7085849 1.8115459 1.8128296 1.9351208 1.9690953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.726 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.09091 230 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4686338 -3.4675312 -3.4622761 -3.4611960 -3.4576851 -3.4574329 -2.9967411 -2.9966918 -2.2001096 -2.2000826 -2.1998943 -2.1998818 -2.1985750 -2.1985701 -2.1983962 -2.1983811 -2.1972774 -2.1972635 -0.4046223 -0.3890104 0.0498486 0.0518757 0.1413784 0.1654631 0.1984622 0.2121015 0.2906653 0.2932110 0.3237447 0.3248734 0.3738084 0.3809270 0.4257774 0.4305764 0.4725197 0.4752634 0.7230877 0.7446939 0.7871181 0.8291645 0.9391726 0.9760057 0.9937578 1.0115733 1.0887159 1.1231432 1.2323694 1.2461198 1.3847444 1.3911647 1.4002039 1.4999526 1.5547965 1.5626889 1.5811976 1.6064021 1.6757818 1.7058422 1.8043032 1.8258896 1.9189595 1.9467613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.18182 231 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4686339 -3.4675313 -3.4622761 -3.4611971 -3.4576844 -3.4574334 -2.9967409 -2.9966919 -2.2001125 -2.2000746 -2.1999047 -2.1998905 -2.1985850 -2.1985692 -2.1984127 -2.1984059 -2.1972774 -2.1972654 -0.4039102 -0.3896135 0.0471427 0.0506555 0.1434128 0.1648139 0.1987489 0.2152198 0.2904949 0.2926956 0.3230899 0.3245170 0.3738360 0.3803923 0.4228099 0.4319947 0.4812664 0.4846182 0.7028402 0.7194915 0.8158806 0.8602465 0.8948033 0.9537269 0.9799537 1.0017664 1.1505367 1.1559065 1.2310074 1.2408450 1.3479922 1.3634811 1.3995280 1.4913277 1.5533015 1.5822646 1.6026197 1.6415586 1.7057116 1.7464701 1.7966867 1.8336616 1.8918733 1.9132208 1.9757365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.27273 232 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4686330 -3.4675310 -3.4622751 -3.4611969 -3.4576852 -3.4574339 -2.9967407 -2.9966921 -2.2000893 -2.2000735 -2.1998935 -2.1998930 -2.1985785 -2.1985587 -2.1984167 -2.1984135 -2.1972850 -2.1972673 -0.4028683 -0.3905119 0.0442771 0.0486233 0.1459845 0.1635978 0.1996416 0.2190251 0.2902966 0.2921087 0.3221963 0.3239973 0.3738764 0.3799209 0.4202094 0.4330978 0.4937152 0.4976007 0.6810240 0.7001676 0.8288634 0.8694664 0.8784922 0.9423643 0.9816276 1.0018407 1.1358965 1.1886678 1.2411676 1.2470738 1.3195908 1.3628637 1.4136388 1.4723099 1.5717982 1.6034421 1.6201870 1.6480066 1.7189227 1.7788122 1.8029454 1.8381613 1.8703370 1.9127477 1.9429286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.36364 233 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4686324 -3.4675309 -3.4622754 -3.4611968 -3.4576847 -3.4574341 -2.9967405 -2.9966923 -2.2000842 -2.2000825 -2.1998985 -2.1998615 -2.1985888 -2.1985564 -2.1984280 -2.1983948 -2.1972989 -2.1972739 -0.4017468 -0.3915019 0.0420128 0.0465985 0.1484235 0.1620100 0.2008231 0.2223577 0.2901279 0.2916687 0.3212851 0.3235196 0.3739022 0.3796790 0.4183288 0.4339491 0.5044168 0.5136235 0.6572908 0.6911231 0.8102846 0.8459186 0.9114132 0.9634613 0.9884142 1.0085691 1.0936565 1.1571494 1.2482224 1.2627666 1.3413674 1.3851197 1.4426270 1.4526995 1.5906274 1.6139597 1.6317225 1.6506687 1.6953833 1.7389889 1.8136391 1.8347417 1.8923355 1.9441062 1.9525474 1.9798370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3727.476 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.45455 234 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4686326 -3.4675312 -3.4622758 -3.4611970 -3.4576850 -3.4574343 -2.9967403 -2.9966924 -2.2000892 -2.2000823 -2.1999039 -2.1998653 -2.1985912 -2.1985632 -2.1984434 -2.1983990 -2.1972888 -2.1972700 -0.4009586 -0.3922125 0.0408003 0.0453468 0.1500539 0.1607298 0.2016503 0.2242859 0.2900326 0.2914522 0.3206859 0.3232490 0.3739131 0.3796039 0.4173409 0.4344274 0.5105975 0.5263012 0.6404467 0.6879546 0.7980813 0.8277960 0.9466580 0.9714819 0.9999392 1.0200948 1.0696524 1.1079651 1.2519862 1.2586399 1.3900857 1.4033255 1.4313395 1.4759093 1.5825833 1.6138913 1.6396714 1.6580489 1.6861388 1.7099293 1.7814594 1.8129862 1.9385267 1.9518816 1.9857742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.00000 235 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4681331 -3.4681331 -3.4616890 -3.4616890 -3.4575585 -3.4575585 -2.9967153 -2.9967153 -2.2000965 -2.2000965 -2.1998843 -2.1998843 -2.1985696 -2.1985696 -2.1983756 -2.1983756 -2.1972726 -2.1972726 -0.3954774 -0.3954774 0.0481380 0.0481380 0.1564589 0.1564589 0.2037403 0.2037403 0.2930472 0.2930472 0.3234794 0.3234794 0.3756191 0.3756191 0.4259032 0.4259032 0.4701659 0.4701659 0.7500605 0.7500605 0.7832907 0.7832907 0.9802426 0.9802426 1.0256929 1.0256929 1.0587816 1.0587816 1.2446724 1.2446724 1.4185069 1.4185069 1.4856818 1.4856818 1.5436292 1.5436292 1.5681104 1.5681104 1.6431086 1.6431086 1.8423399 1.8423399 1.9776509 1.9776509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.09091 236 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4681334 -3.4681334 -3.4616884 -3.4616884 -3.4575592 -3.4575592 -2.9967153 -2.9967153 -2.2000907 -2.2000907 -2.1998829 -2.1998829 -2.1985665 -2.1985665 -2.1983954 -2.1983954 -2.1972744 -2.1972744 -0.3954423 -0.3954423 0.0473769 0.0473769 0.1565277 0.1565277 0.2045562 0.2045562 0.2929429 0.2929429 0.3232286 0.3232286 0.3755776 0.3755776 0.4256327 0.4256327 0.4735133 0.4735133 0.7324281 0.7324281 0.8042977 0.8042977 0.9655428 0.9655428 0.9963954 0.9963954 1.1067873 1.1067873 1.2408019 1.2408019 1.3942526 1.3942526 1.4883691 1.4883691 1.5486346 1.5486346 1.5778293 1.5778293 1.6615045 1.6615045 1.8419100 1.8419100 1.9584370 1.9584370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.18182 237 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4681327 -3.4681327 -3.4616887 -3.4616887 -3.4575580 -3.4575580 -2.9967153 -2.9967153 -2.2000850 -2.2000850 -2.1998858 -2.1998858 -2.1985651 -2.1985651 -2.1984011 -2.1984011 -2.1972614 -2.1972614 -0.3953469 -0.3953469 0.0453870 0.0453870 0.1566619 0.1566619 0.2067462 0.2067462 0.2926949 0.2926949 0.3225591 0.3225591 0.3754900 0.3754900 0.4250803 0.4250803 0.4827631 0.4827631 0.7082015 0.7082015 0.8358943 0.8358943 0.9235615 0.9235615 0.9908780 0.9908780 1.1616973 1.1616973 1.2323483 1.2323483 1.3553489 1.3553489 1.4931260 1.4931260 1.5613288 1.5613288 1.5827567 1.5827567 1.7147951 1.7147951 1.8305097 1.8305097 1.9309945 1.9309945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.27273 238 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4681330 -3.4681330 -3.4616889 -3.4616889 -3.4575592 -3.4575592 -2.9967153 -2.9967153 -2.2000806 -2.2000806 -2.1998940 -2.1998940 -2.1985838 -2.1985838 -2.1984207 -2.1984207 -2.1972809 -2.1972809 -0.3952222 -0.3952222 0.0428801 0.0428801 0.1567385 0.1567385 0.2096045 0.2096045 0.2924276 0.2924276 0.3216372 0.3216372 0.3754237 0.3754237 0.4245979 0.4245979 0.4958140 0.4958140 0.6869937 0.6869937 0.8463605 0.8463605 0.9104462 0.9104462 0.9913009 0.9913009 1.1650258 1.1650258 1.2462280 1.2462280 1.3420577 1.3420577 1.5006507 1.5006507 1.5562286 1.5562286 1.6032377 1.6032377 1.7478839 1.7478839 1.8236713 1.8236713 1.9203697 1.9203697 1.9703757 1.9703757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7566.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4323.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.36364 239 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4681330 -3.4681330 -3.4616893 -3.4616893 -3.4575595 -3.4575595 -2.9967153 -2.9967153 -2.2000866 -2.2000866 -2.1999055 -2.1999055 -2.1985896 -2.1985896 -2.1984251 -2.1984251 -2.1972981 -2.1972981 -0.3951071 -0.3951071 0.0406666 0.0406666 0.1567280 0.1567280 0.2122143 0.2122143 0.2922490 0.2922490 0.3207606 0.3207606 0.3754123 0.3754123 0.4243172 0.4243172 0.5093931 0.5093931 0.6703194 0.6703194 0.8252103 0.8252103 0.9409150 0.9409150 0.9951729 0.9951729 1.1235167 1.1235167 1.2584914 1.2584914 1.3748147 1.3748147 1.5114247 1.5114247 1.5401297 1.5401297 1.6336668 1.6336668 1.7059659 1.7059659 1.8488513 1.8488513 1.9131088 1.9131088 1.9723363 1.9723363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.45455 240 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4681318 -3.4681318 -3.4616898 -3.4616898 -3.4575590 -3.4575590 -2.9967153 -2.9967153 -2.2000828 -2.2000828 -2.1998827 -2.1998827 -2.1985652 -2.1985652 -2.1984061 -2.1984061 -2.1972774 -2.1972774 -0.3950385 -0.3950385 0.0393891 0.0393891 0.1566952 0.1566952 0.2137560 0.2137560 0.2921808 0.2921808 0.3202258 0.3202258 0.3754180 0.3754180 0.4241999 0.4241999 0.5186153 0.5186153 0.6604587 0.6604587 0.8099207 0.8099207 0.9665766 0.9665766 1.0108740 1.0108740 1.0782146 1.0782146 1.2588357 1.2588357 1.4169305 1.4169305 1.5179583 1.5179583 1.5298819 1.5298819 1.6396454 1.6396454 1.6832944 1.6832944 1.8227015 1.8227015 1.9325630 1.9325630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.00000 241 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4695491 -3.4661286 -3.4636355 -3.4602799 -3.4579541 -3.4571731 -2.9968011 -2.9966476 -2.2001266 -2.2000330 -2.1998820 -2.1998539 -2.1985660 -2.1985633 -2.1984368 -2.1983808 -2.1972941 -2.1972654 -0.4297303 -0.3823302 0.0746707 0.0871658 0.1033406 0.1572412 0.1867477 0.2266201 0.2751951 0.2964578 0.3285470 0.3300988 0.3845828 0.3911827 0.4486806 0.4641395 0.4669990 0.4689414 0.6961359 0.7541836 0.8135902 0.8693392 0.9221204 0.9632777 1.0092306 1.0293085 1.0714797 1.1172312 1.1769172 1.2640652 1.2865545 1.3116496 1.4126234 1.4359815 1.5187732 1.5700624 1.6021877 1.6501985 1.7047756 1.7115717 1.7360644 1.8350670 1.9213752 1.9391543 1.9748108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3564.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.09091 242 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4695501 -3.4661289 -3.4636353 -3.4602797 -3.4579535 -3.4571726 -2.9968009 -2.9966478 -2.2001242 -2.2000456 -2.1998755 -2.1998441 -2.1985727 -2.1985480 -2.1984066 -2.1983822 -2.1972774 -2.1972601 -0.4291385 -0.3831138 0.0742101 0.0885300 0.1028255 0.1587642 0.1846061 0.2277747 0.2751973 0.2956206 0.3289243 0.3302376 0.3845781 0.3911890 0.4418804 0.4579006 0.4742420 0.4763733 0.7037119 0.7514720 0.7966592 0.8765141 0.9037541 0.9768291 1.0165740 1.0425483 1.0690604 1.1182131 1.1643774 1.2269965 1.3107165 1.3328430 1.4092951 1.4288544 1.5356895 1.5399150 1.6108130 1.6572354 1.7114493 1.7286809 1.7600351 1.8178948 1.8843902 1.9754205 1.9848694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4073.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 554.286 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.18182 243 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4695501 -3.4661292 -3.4636351 -3.4602798 -3.4579523 -3.4571727 -2.9968004 -2.9966483 -2.2001224 -2.2000475 -2.1998755 -2.1998457 -2.1985701 -2.1985456 -2.1984142 -2.1983898 -2.1972728 -2.1972620 -0.4274472 -0.3853193 0.0730156 0.0924969 0.1015621 0.1627140 0.1785636 0.2309071 0.2751803 0.2934619 0.3299290 0.3305123 0.3845750 0.3911828 0.4303168 0.4532832 0.4818943 0.4902120 0.7255392 0.7317688 0.7836208 0.8433586 0.9292354 0.9746080 1.0174356 1.0586918 1.0850460 1.1206289 1.1579449 1.1742027 1.3458316 1.3576244 1.3898180 1.4130648 1.5137533 1.5809755 1.6135947 1.6810996 1.7070919 1.7623042 1.7722615 1.8257157 1.8710130 1.9763089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7056.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4032.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 550.585 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.27273 244 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4695509 -3.4661292 -3.4636341 -3.4602779 -3.4579522 -3.4571740 -2.9967997 -2.9966489 -2.2001232 -2.2000431 -2.1998592 -2.1998362 -2.1985582 -2.1985491 -2.1984086 -2.1983938 -2.1972932 -2.1972488 -0.4249351 -0.3885006 0.0715289 0.0986332 0.1001070 0.1676585 0.1697351 0.2350880 0.2751048 0.2908644 0.3306207 0.3312662 0.3845745 0.3911817 0.4197623 0.4510338 0.4875788 0.5069968 0.6957328 0.7592286 0.7861729 0.8147533 0.9412213 0.9749688 1.0214072 1.0303026 1.1035051 1.1218013 1.1390251 1.2014683 1.3333001 1.3447607 1.3951312 1.4179081 1.5207633 1.6100061 1.6429168 1.6934101 1.7049402 1.7208647 1.8308156 1.8580027 1.8880771 1.9727057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.36364 245 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4695511 -3.4661295 -3.4636348 -3.4602775 -3.4579530 -3.4571750 -2.9967990 -2.9966495 -2.2001252 -2.2000465 -2.1998639 -2.1998436 -2.1985664 -2.1985638 -2.1984509 -2.1983858 -2.1972910 -2.1972734 -0.4221810 -0.3918666 0.0702298 0.0989203 0.1058991 0.1600181 0.1720372 0.2389911 0.2749366 0.2887267 0.3304829 0.3325307 0.3845640 0.3911994 0.4120147 0.4504269 0.4910648 0.5254154 0.6599129 0.7810411 0.8012401 0.8099794 0.9230919 0.9826676 0.9880960 1.0296170 1.1159529 1.1210747 1.1327627 1.2690766 1.2742066 1.3399948 1.3795531 1.4595448 1.5357289 1.5953178 1.6666011 1.6878512 1.7110105 1.7711761 1.8311321 1.8851705 1.8874403 1.9521755 1.9781468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7092.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3546.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.344 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.45455 246 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4695513 -3.4661288 -3.4636349 -3.4602773 -3.4579524 -3.4571745 -2.9967986 -2.9966499 -2.2001187 -2.2000462 -2.1998590 -2.1998345 -2.1985341 -2.1985281 -2.1984491 -2.1983948 -2.1972866 -2.1972613 -0.4202172 -0.3941923 0.0694867 0.0982692 0.1117396 0.1527370 0.1745876 0.2413236 0.2747774 0.2876039 0.3302996 0.3333116 0.3845593 0.3912149 0.4079532 0.4504998 0.4926962 0.5405116 0.6350670 0.7724225 0.8179769 0.8433108 0.9067680 0.9348112 0.9938568 1.0340883 1.1124120 1.1338548 1.1570603 1.2172303 1.3269689 1.3369640 1.3703332 1.4668861 1.5386850 1.5819512 1.6645412 1.6945525 1.7759382 1.7976072 1.8225633 1.8552797 1.8655514 1.9133641 1.9795719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3582.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.00000 247 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4695673 -3.4669035 -3.4628893 -3.4602815 -3.4578642 -3.4572578 -2.9967782 -2.9966588 -2.2001082 -2.2000452 -2.1998708 -2.1998698 -2.1985847 -2.1985698 -2.1983977 -2.1983843 -2.1972625 -2.1972592 -0.4181995 -0.3799361 0.0658158 0.0699764 0.1173847 0.1627232 0.1875688 0.2236520 0.2788485 0.2892978 0.3188740 0.3246893 0.3801285 0.3917394 0.4365031 0.4478069 0.4630085 0.4681317 0.6912530 0.7390526 0.7878727 0.8361579 0.9549089 0.9845230 1.0282494 1.0424532 1.1111783 1.1432594 1.1819954 1.2480280 1.3055038 1.3339931 1.4301287 1.4674311 1.5258714 1.5627025 1.6045469 1.6589205 1.7017963 1.7310463 1.7486257 1.8344489 1.9121106 1.9304629 1.9733609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3216.027 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.09091 248 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4695675 -3.4669034 -3.4628894 -3.4602820 -3.4578651 -3.4572563 -2.9967780 -2.9966589 -2.2001070 -2.2000486 -2.1998850 -2.1998718 -2.1985863 -2.1985745 -2.1984160 -2.1983883 -2.1972777 -2.1972594 -0.4176981 -0.3805484 0.0653118 0.0711886 0.1162872 0.1644868 0.1852466 0.2247374 0.2788378 0.2887400 0.3193510 0.3246096 0.3801257 0.3916877 0.4313332 0.4469531 0.4671936 0.4729175 0.6966439 0.7368243 0.7741249 0.8560213 0.9116283 1.0093235 1.0368574 1.0464294 1.1073573 1.1391033 1.1816547 1.2330120 1.3117139 1.3544442 1.4131983 1.4602549 1.5311992 1.5553329 1.6139237 1.6911527 1.7133993 1.7390625 1.7491858 1.8382083 1.8687225 1.9387120 1.9902711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.18182 249 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4695681 -3.4669035 -3.4628891 -3.4602818 -3.4578633 -3.4572566 -2.9967776 -2.9966593 -2.2001022 -2.2000517 -2.1998883 -2.1998720 -2.1985871 -2.1985738 -2.1984198 -2.1983883 -2.1972691 -2.1972557 -0.4162662 -0.3822759 0.0642422 0.0742624 0.1139897 0.1681609 0.1793996 0.2276620 0.2787968 0.2873362 0.3205763 0.3243687 0.3801177 0.3915590 0.4218548 0.4454445 0.4779936 0.4817514 0.7073923 0.7227299 0.7708604 0.8569108 0.8962082 0.9943472 1.0319421 1.0780724 1.0986233 1.1473668 1.1862877 1.2008077 1.3532869 1.3674293 1.3698352 1.4444421 1.5343874 1.5903160 1.6232869 1.7224212 1.7409415 1.7609188 1.7814729 1.8088530 1.8473250 1.9370601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 3216.027 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.27273 250 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4695681 -3.4669029 -3.4628896 -3.4602815 -3.4578633 -3.4572583 -2.9967771 -2.9966598 -2.2001027 -2.2000410 -2.1998884 -2.1998552 -2.1985840 -2.1985791 -2.1984267 -2.1983873 -2.1972858 -2.1972577 -0.4141425 -0.3847862 0.0630259 0.0783144 0.1123217 0.1661245 0.1771592 0.2315298 0.2786797 0.2856759 0.3221038 0.3239455 0.3801051 0.3914130 0.4130898 0.4446963 0.4871349 0.4959231 0.6825340 0.7381787 0.7872374 0.8207021 0.9187589 0.9759152 1.0232491 1.0603299 1.0918757 1.1718411 1.1827609 1.2235231 1.3053843 1.3696162 1.4097884 1.4303834 1.5532142 1.6188041 1.6543215 1.7159430 1.7263764 1.7817863 1.8186318 1.8426256 1.8604308 1.9256229 1.9817174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3582.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.36364 251 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4695686 -3.4669028 -3.4628885 -3.4602812 -3.4578636 -3.4572583 -2.9967766 -2.9966603 -2.2001039 -2.2000369 -2.1998838 -2.1998431 -2.1985682 -2.1985654 -2.1984206 -2.1983879 -2.1972869 -2.1972612 -0.4118155 -0.3874673 0.0619695 0.0820680 0.1125640 0.1572069 0.1803805 0.2351246 0.2784716 0.2843718 0.3230453 0.3238731 0.3800882 0.3913142 0.4067415 0.4446202 0.4919488 0.5149105 0.6502838 0.7597851 0.7976811 0.8158571 0.9054617 0.9849153 0.9893928 1.0534088 1.0953828 1.1750788 1.1754891 1.2413714 1.2997045 1.3653635 1.4081389 1.4660815 1.5758517 1.6142772 1.6748707 1.6974978 1.7275316 1.8245465 1.8371406 1.8572614 1.8786546 1.9155461 1.9702239 1.9958752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7056.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4032.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.45455 252 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4695682 -3.4669023 -3.4628870 -3.4602812 -3.4578630 -3.4572578 -2.9967763 -2.9966605 -2.2000952 -2.2000312 -2.1998820 -2.1998343 -2.1985677 -2.1985223 -2.1984457 -2.1983927 -2.1972769 -2.1972648 -0.4101551 -0.3893374 0.0613562 0.0841970 0.1141567 0.1503295 0.1825543 0.2372714 0.2782910 0.2837276 0.3228214 0.3245458 0.3800760 0.3912776 0.4034360 0.4447595 0.4942160 0.5310665 0.6266046 0.7683685 0.7942728 0.8489234 0.8845618 0.9420204 1.0045092 1.0566252 1.1151995 1.1577806 1.1743509 1.2097787 1.3572221 1.3624590 1.3996857 1.4811697 1.5770996 1.6088041 1.6854213 1.6894895 1.7551439 1.8096701 1.8487232 1.8603246 1.8869910 1.9368212 1.9499863 1.9868743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.00000 253 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4694412 -3.4676160 -3.4622039 -3.4604214 -3.4577661 -3.4573518 -2.9967545 -2.9966729 -2.2000850 -2.2000497 -2.1998883 -2.1998875 -2.1986018 -2.1985835 -2.1983833 -2.1983822 -2.1972692 -2.1972580 -0.4066421 -0.3795928 0.0545937 0.0549856 0.1357712 0.1683397 0.1895529 0.2177935 0.2826614 0.2852340 0.3125931 0.3187121 0.3764587 0.3906355 0.4269494 0.4309361 0.4620451 0.4670407 0.6962152 0.7290218 0.7678935 0.8029099 0.9870702 1.0047768 1.0408757 1.0519801 1.1103678 1.1436356 1.2218716 1.2314074 1.3523094 1.3674535 1.4284761 1.5028374 1.5234501 1.5735182 1.5990333 1.6221400 1.7287741 1.7635257 1.7636157 1.7672723 1.8882013 1.9717611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.09091 254 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4694410 -3.4676163 -3.4622032 -3.4604216 -3.4577669 -3.4573501 -2.9967544 -2.9966730 -2.2000853 -2.2000510 -2.1998916 -2.1998790 -2.1985978 -2.1985823 -2.1984059 -2.1983966 -2.1972671 -2.1972554 -0.4062638 -0.3800030 0.0539285 0.0561683 0.1339439 0.1694370 0.1879616 0.2191294 0.2826337 0.2849177 0.3130380 0.3185700 0.3764495 0.3904519 0.4229157 0.4319059 0.4649291 0.4715802 0.6962875 0.7262404 0.7599849 0.8240195 0.9349038 1.0280942 1.0394048 1.0578523 1.1112871 1.1562519 1.2165993 1.2333912 1.3427728 1.3827428 1.4012493 1.4946342 1.5433867 1.5679695 1.6109833 1.6598535 1.7294786 1.7557233 1.7693349 1.7810687 1.8735718 1.9526077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4073.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 554.286 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.18182 255 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4694398 -3.4676162 -3.4622034 -3.4604210 -3.4577653 -3.4573501 -2.9967541 -2.9966732 -2.2000850 -2.2000427 -2.1998866 -2.1998688 -2.1985835 -2.1985670 -2.1984114 -2.1983835 -2.1972683 -2.1972466 -0.4051859 -0.3811653 0.0532831 0.0582647 0.1301289 0.1691340 0.1861871 0.2223915 0.2825599 0.2841354 0.3141460 0.3181857 0.3764191 0.3900375 0.4160058 0.4324220 0.4742646 0.4808551 0.6945266 0.7112726 0.7717853 0.8572436 0.8829995 0.9874682 1.0386675 1.0763308 1.1309182 1.1647398 1.2188311 1.2346067 1.3476975 1.3610682 1.3921622 1.4776772 1.5641604 1.5995578 1.6341967 1.7168481 1.7424840 1.7534401 1.7785617 1.8033860 1.8410226 1.9219766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.27273 256 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4694401 -3.4676159 -3.4622028 -3.4604209 -3.4577658 -3.4573516 -2.9967538 -2.9966736 -2.2000860 -2.2000433 -2.1998896 -2.1998658 -2.1985974 -2.1985777 -2.1984305 -2.1983913 -2.1972842 -2.1972538 -0.4035929 -0.3828697 0.0526906 0.0608929 0.1268081 0.1632784 0.1879983 0.2263033 0.2824061 0.2832715 0.3154796 0.3176333 0.3763583 0.3896015 0.4096556 0.4326073 0.4868590 0.4922065 0.6740106 0.7141985 0.7979361 0.8379751 0.8890415 0.9543402 1.0305649 1.0766875 1.0965486 1.2028578 1.2316424 1.2375462 1.3091409 1.3910396 1.4081723 1.4579581 1.5890499 1.6324595 1.6677734 1.7188526 1.7396820 1.7760492 1.8078614 1.8165429 1.8617162 1.8912410 1.9446641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.36364 257 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4694401 -3.4676154 -3.4622020 -3.4604208 -3.4577661 -3.4573516 -2.9967534 -2.9966739 -2.2000791 -2.2000343 -2.1998884 -2.1998458 -2.1985864 -2.1985679 -2.1984264 -2.1984047 -2.1972803 -2.1972674 -0.4018534 -0.3847113 0.0522068 0.0633918 0.1252869 0.1553682 0.1908035 0.2297254 0.2821566 0.2827129 0.3163993 0.3172935 0.3762904 0.3893308 0.4050599 0.4327406 0.4944900 0.5088060 0.6489198 0.7269380 0.8028621 0.8393157 0.8787323 0.9649997 1.0017876 1.0723685 1.0794198 1.1717849 1.2363736 1.2594561 1.3328095 1.3915624 1.4363834 1.4629831 1.6185589 1.6424103 1.6701614 1.7032286 1.7482969 1.7713417 1.8260541 1.8402196 1.8722769 1.9129572 1.9289791 1.9883468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.45455 258 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4694410 -3.4676146 -3.4622025 -3.4604204 -3.4577652 -3.4573519 -2.9967532 -2.9966740 -2.2000795 -2.2000418 -2.1998924 -2.1998455 -2.1985936 -2.1985573 -2.1984375 -2.1983970 -2.1972776 -2.1972676 -0.4006142 -0.3860111 0.0519303 0.0649299 0.1253370 0.1497096 0.1924998 0.2317029 0.2820157 0.2824379 0.3163477 0.3176281 0.3762421 0.3892524 0.4026493 0.4328295 0.4979364 0.5227182 0.6308929 0.7380786 0.7908196 0.8567081 0.8733121 0.9605845 0.9935475 1.0708885 1.0812607 1.1335142 1.2378373 1.2585694 1.3870702 1.3939213 1.4245738 1.4885210 1.6216254 1.6355323 1.6776828 1.7071462 1.7427121 1.7743945 1.8008089 1.8201843 1.9114398 1.9525398 1.9660262 1.9766585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.00000 259 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4691721 -3.4682444 -3.4615972 -3.4606931 -3.4576625 -3.4574523 -2.9967313 -2.9966899 -2.2000647 -2.2000556 -2.1998930 -2.1998690 -2.1986077 -2.1985851 -2.1983925 -2.1983903 -2.1972874 -2.1972502 -0.3961154 -0.3820630 0.0453489 0.0459302 0.1538422 0.1709644 0.1927032 0.2083731 0.2842923 0.2850668 0.3101423 0.3136997 0.3755804 0.3860223 0.4199840 0.4205039 0.4626020 0.4655855 0.7075738 0.7236017 0.7555644 0.7743341 1.0165447 1.0240329 1.0524173 1.0546798 1.0927607 1.1195861 1.2362318 1.2507057 1.3955805 1.4197797 1.4288187 1.5323947 1.5351190 1.5802247 1.5864245 1.6036902 1.6297663 1.7179549 1.7972279 1.8160652 1.9197429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.09091 260 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4691714 -3.4682447 -3.4615968 -3.4606935 -3.4576631 -3.4574508 -2.9967313 -2.9966899 -2.2000726 -2.2000572 -2.1998861 -2.1998715 -2.1985953 -2.1985821 -2.1984040 -2.1983879 -2.1972614 -2.1972553 -0.3958967 -0.3822542 0.0452920 0.0463743 0.1511788 0.1701216 0.1930463 0.2103621 0.2841312 0.2850280 0.3104007 0.3135949 0.3755874 0.3858613 0.4175514 0.4208515 0.4657514 0.4697714 0.7002837 0.7165049 0.7596014 0.7952359 0.9612158 1.0137047 1.0517546 1.0661634 1.1152096 1.1548650 1.2220385 1.2480694 1.3843080 1.3959454 1.4314504 1.5335782 1.5619390 1.5797833 1.5949290 1.6249897 1.6431107 1.7140804 1.7974635 1.8218206 1.9156078 1.9834669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.18182 261 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4691713 -3.4682448 -3.4615971 -3.4606933 -3.4576619 -3.4574511 -2.9967311 -2.9966900 -2.2000747 -2.2000563 -2.1998956 -2.1998691 -2.1985975 -2.1985780 -2.1984176 -2.1984038 -2.1972707 -2.1972486 -0.3952771 -0.3828002 0.0452719 0.0474723 0.1457151 0.1658109 0.1954667 0.2145509 0.2837636 0.2849246 0.3110120 0.3133157 0.3756081 0.3855039 0.4133582 0.4205414 0.4750970 0.4794307 0.6894618 0.6995199 0.7838356 0.8289799 0.9058878 0.9624250 1.0503186 1.0712341 1.1604028 1.1837823 1.2181422 1.2374741 1.3588713 1.3766726 1.4361985 1.5244638 1.5862166 1.6101466 1.6200478 1.6441246 1.7018724 1.7117909 1.7982321 1.8246125 1.9109490 1.9373323 1.9879378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.27273 262 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4691708 -3.4682448 -3.4615977 -3.4606933 -3.4576627 -3.4574517 -2.9967309 -2.9966902 -2.2000710 -2.2000611 -2.1998989 -2.1998850 -2.1985939 -2.1985852 -2.1984268 -2.1984122 -2.1972785 -2.1972668 -0.3943688 -0.3836119 0.0453117 0.0489421 0.1404928 0.1589118 0.1990748 0.2188780 0.2834165 0.2848035 0.3117007 0.3129319 0.3756189 0.3851659 0.4093025 0.4200869 0.4881107 0.4911701 0.6730697 0.6941580 0.8137048 0.8574951 0.8651292 0.9232352 1.0442464 1.0697654 1.1229963 1.1855175 1.2475793 1.2627426 1.3445496 1.3922127 1.4445887 1.5068275 1.6043236 1.6386908 1.6470971 1.6568790 1.7278272 1.7735510 1.7898308 1.8196637 1.8917452 1.9177074 1.9399246 1.9954047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.36364 263 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4691711 -3.4682442 -3.4615973 -3.4606930 -3.4576627 -3.4574524 -2.9967307 -2.9966903 -2.2000702 -2.2000445 -2.1999026 -2.1998770 -2.1986029 -2.1985927 -2.1984310 -2.1984048 -2.1972846 -2.1972761 -0.3933872 -0.3845051 0.0453787 0.0503711 0.1369697 0.1521452 0.2020493 0.2222872 0.2832494 0.2846853 0.3120810 0.3127302 0.3756142 0.3849893 0.4062951 0.4197273 0.4981095 0.5051000 0.6569844 0.6975850 0.8139794 0.8527095 0.8678981 0.9325916 1.0231792 1.0632709 1.0925490 1.1420091 1.2743407 1.2844090 1.3716205 1.4235080 1.4648666 1.4879716 1.6189159 1.6406025 1.6621452 1.6720210 1.7222163 1.7914935 1.7946551 1.8409354 1.8610670 1.9107342 1.9535444 1.9690421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7381.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3690.752 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.45455 264 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4691710 -3.4682431 -3.4615973 -3.4606935 -3.4576622 -3.4574529 -2.9967306 -2.9966904 -2.2000647 -2.2000460 -2.1999019 -2.1998699 -2.1986057 -2.1985846 -2.1984207 -2.1984051 -2.1972817 -2.1972760 -0.3926935 -0.3851461 0.0454290 0.0512634 0.1354773 0.1478279 0.2036382 0.2241474 0.2832466 0.2845918 0.3119888 0.3128839 0.3756079 0.3849406 0.4047035 0.4195292 0.5031627 0.5155014 0.6467618 0.7028586 0.7993477 0.8331249 0.9018757 0.9621030 0.9912084 1.0489180 1.0840544 1.1124530 1.2798878 1.2878908 1.4215940 1.4436839 1.4643826 1.4966257 1.6172505 1.6289807 1.6597415 1.6805658 1.7317275 1.7799219 1.7876434 1.7960324 1.9105768 1.9268957 1.9530997 1.9988012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.726 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.00000 265 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4687687 -3.4687687 -3.4610888 -3.4610888 -3.4575575 -3.4575575 -2.9967095 -2.9967095 -2.2000648 -2.2000648 -2.1998766 -2.1998766 -2.1985913 -2.1985913 -2.1983948 -2.1983948 -2.1972666 -2.1972666 -0.3876626 -0.3876626 0.0423837 0.0423837 0.1668866 0.1668866 0.1986106 0.1986106 0.2850951 0.2850951 0.3107467 0.3107467 0.3792717 0.3792717 0.4175151 0.4175151 0.4639693 0.4639693 0.7185122 0.7185122 0.7562220 0.7562220 1.0329653 1.0329653 1.0559912 1.0559912 1.0929503 1.0929503 1.2491545 1.2491545 1.4152185 1.4152185 1.5138852 1.5138852 1.5431817 1.5431817 1.5877672 1.5877672 1.6445023 1.6445023 1.8262664 1.8262664 1.9950376 1.9950376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6986.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 6986.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3992.087 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.09091 266 MATRIX SIZE 594 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4687681 -3.4687681 -3.4610881 -3.4610881 -3.4575553 -3.4575553 -2.9967095 -2.9967095 -2.2000569 -2.2000569 -2.1998728 -2.1998728 -2.1985767 -2.1985767 -2.1983829 -2.1983829 -2.1972522 -2.1972522 -0.3876367 -0.3876367 0.0425540 0.0425540 0.1641927 0.1641927 0.2006988 0.2006988 0.2850252 0.2850252 0.3107888 0.3107888 0.3792684 0.3792684 0.4165648 0.4165648 0.4676658 0.4676658 0.7072619 0.7072619 0.7727297 0.7727297 0.9884689 0.9884689 1.0623453 1.0623453 1.1342473 1.1342473 1.2380587 1.2380587 1.3969381 1.3969381 1.5146267 1.5146267 1.5684064 1.5684064 1.5947716 1.5947716 1.6486801 1.6486801 1.8273230 1.8273230 1.9875050 1.9875050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.18182 267 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4687688 -3.4687688 -3.4610896 -3.4610896 -3.4575560 -3.4575560 -2.9967095 -2.9967095 -2.2000665 -2.2000665 -2.1999027 -2.1999027 -2.1985926 -2.1985926 -2.1984144 -2.1984144 -2.1972580 -2.1972580 -0.3875704 -0.3875704 0.0430245 0.0430245 0.1581049 0.1581049 0.2051386 0.2051386 0.2848584 0.2848584 0.3108335 0.3108335 0.3792455 0.3792455 0.4144481 0.4144481 0.4773115 0.4773115 0.6915414 0.6915414 0.8035570 0.8035570 0.9335423 0.9335423 1.0620019 1.0620019 1.1861829 1.1861829 1.2179225 1.2179225 1.3739954 1.3739954 1.5182471 1.5182471 1.5891491 1.5891491 1.6150877 1.6150877 1.6834046 1.6834046 1.8257827 1.8257827 1.9597729 1.9597729 1.9859872 1.9859872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7491.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4281.061 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.27273 268 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4687689 -3.4687689 -3.4610897 -3.4610897 -3.4575570 -3.4575570 -2.9967095 -2.9967095 -2.2000667 -2.2000667 -2.1999021 -2.1999021 -2.1986014 -2.1986014 -2.1984282 -2.1984282 -2.1972766 -2.1972766 -0.3874833 -0.3874833 0.0436840 0.0436840 0.1514835 0.1514835 0.2095701 0.2095701 0.2847307 0.2847307 0.3108475 0.3108475 0.3792478 0.3792478 0.4123190 0.4123190 0.4898852 0.4898852 0.6800308 0.6800308 0.8343734 0.8343734 0.8918184 0.8918184 1.0580606 1.0580606 1.1539112 1.1539112 1.2614912 1.2614912 1.3727202 1.3727202 1.5254510 1.5254510 1.5811553 1.5811553 1.6425515 1.6425515 1.7441281 1.7441281 1.8144653 1.8144653 1.9250691 1.9250691 1.9509187 1.9509187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 11237.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3745.929 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.36364 269 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4687681 -3.4687681 -3.4610896 -3.4610896 -3.4575570 -3.4575570 -2.9967095 -2.9967095 -2.2000659 -2.2000659 -2.1998940 -2.1998940 -2.1986091 -2.1986091 -2.1984232 -2.1984232 -2.1972801 -2.1972801 -0.3874030 -0.3874030 0.0443359 0.0443359 0.1461357 0.1461357 0.2128667 0.2128667 0.2846998 0.2846998 0.3108222 0.3108222 0.3792739 0.3792739 0.4107337 0.4107337 0.5017567 0.5017567 0.6737245 0.6737245 0.8308383 0.8308383 0.8993136 0.8993136 1.0447154 1.0447154 1.1148521 1.1148521 1.2879917 1.2879917 1.4055267 1.4055267 1.5359280 1.5359280 1.5649845 1.5649845 1.6666559 1.6666559 1.7530502 1.7530502 1.8296241 1.8296241 1.8952468 1.8952468 1.9407721 1.9407721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.45455 270 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4687675 -3.4687675 -3.4610888 -3.4610888 -3.4575570 -3.4575570 -2.9967094 -2.9967094 -2.2000427 -2.2000427 -2.1998811 -2.1998811 -2.1986030 -2.1986030 -2.1984023 -2.1984023 -2.1972664 -2.1972664 -0.3873552 -0.3873552 0.0447468 0.0447468 0.1431748 0.1431748 0.2145901 0.2145901 0.2847181 0.2847181 0.3107895 0.3107895 0.3793030 0.3793030 0.4099064 0.4099064 0.5090643 0.5090643 0.6715711 0.6715711 0.8137247 0.8137247 0.9329241 0.9329241 1.0180877 1.0180877 1.0971358 1.0971358 1.2936428 1.2936428 1.4474959 1.4474959 1.5410910 1.5410910 1.5553791 1.5553791 1.6613464 1.6613464 1.7550903 1.7550903 1.8150776 1.8150776 1.8969597 1.8969597 1.9722796 1.9722796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6986.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 6986.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3992.087 Mflops Seclr4(Backtransform (CPU)) : 0.010 555.717 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.00000 271 MATRIX SIZE 594 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4697195 -3.4676454 -3.4621785 -3.4601513 -3.4577941 -3.4573219 -2.9967592 -2.9966664 -2.2000827 -2.2000289 -2.1998679 -2.1998637 -2.1985827 -2.1985711 -2.1983833 -2.1983756 -2.1972554 -2.1972374 -0.4072847 -0.3763332 0.0559919 0.0572733 0.1340943 0.1659693 0.1862695 0.2229556 0.2796352 0.2821332 0.3075122 0.3165357 0.3774517 0.3935713 0.4268577 0.4343532 0.4585993 0.4667787 0.6782712 0.7219468 0.7644314 0.8013001 0.9855884 1.0067510 1.0679666 1.0711068 1.1488746 1.1729177 1.1786198 1.2613514 1.2803831 1.3642704 1.4333363 1.5052537 1.5508370 1.5537818 1.6007920 1.6331602 1.7470994 1.7510277 1.7538718 1.8613990 1.8861986 1.9225308 1.9495540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3564.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.09091 272 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4697204 -3.4676458 -3.4621784 -3.4601513 -3.4577953 -3.4573211 -2.9967591 -2.9966665 -2.2000827 -2.2000315 -2.1998792 -2.1998638 -2.1985946 -2.1985936 -2.1983977 -2.1983951 -2.1972688 -2.1972473 -0.4068643 -0.3768197 0.0561084 0.0587055 0.1304777 0.1693704 0.1832183 0.2238212 0.2796306 0.2817522 0.3082244 0.3164130 0.3774089 0.3935679 0.4226956 0.4340710 0.4622410 0.4709435 0.6848203 0.7173092 0.7536720 0.8221240 0.9325603 1.0418871 1.0630918 1.0844210 1.1323720 1.1702209 1.1824042 1.2445819 1.3025348 1.3838331 1.4036905 1.5003343 1.5499596 1.5624056 1.6194132 1.6541442 1.7482311 1.7575251 1.7642908 1.8663148 1.8864352 1.8887461 1.9632674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.18182 273 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4697222 -3.4676461 -3.4621776 -3.4601510 -3.4577937 -3.4573220 -2.9967588 -2.9966668 -2.2000848 -2.2000482 -2.1998895 -2.1998568 -2.1986045 -2.1985919 -2.1984343 -2.1984017 -2.1972675 -2.1972576 -0.4056642 -0.3781956 0.0564510 0.0628488 0.1230101 0.1748813 0.1761558 0.2262196 0.2795992 0.2808141 0.3100198 0.3160919 0.3772796 0.3935681 0.4144651 0.4335260 0.4725900 0.4789966 0.6981600 0.7040903 0.7527002 0.8556324 0.8797921 1.0061791 1.0886136 1.0886804 1.1160769 1.1821896 1.1884480 1.2251761 1.3452330 1.3534773 1.4069209 1.4877352 1.5623333 1.5951573 1.6226942 1.7155962 1.7483097 1.7857393 1.7922707 1.8253850 1.8777407 1.8968045 1.9645367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.27273 274 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4697221 -3.4676459 -3.4621776 -3.4601510 -3.4577937 -3.4573231 -2.9967583 -2.9966672 -2.2000837 -2.2000469 -2.1998891 -2.1998573 -2.1986016 -2.1985925 -2.1984356 -2.1984026 -2.1972870 -2.1972451 -0.4038850 -0.3802039 0.0569711 0.0691673 0.1154795 0.1633645 0.1825615 0.2295121 0.2794571 0.2797873 0.3121716 0.3156133 0.3770738 0.3935622 0.4067840 0.4330704 0.4862245 0.4882362 0.6718501 0.7346457 0.7637820 0.8318324 0.8938488 0.9727014 1.0304965 1.0935213 1.1231577 1.1943148 1.2160167 1.2301989 1.2951034 1.4132741 1.4134690 1.4724626 1.5854360 1.6213088 1.6524281 1.7159783 1.7620628 1.8080815 1.8199617 1.8349407 1.8832513 1.9108256 1.9502560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7056.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4032.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.36364 275 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4697221 -3.4676445 -3.4621775 -3.4601502 -3.4577937 -3.4573231 -2.9967579 -2.9966675 -2.2000804 -2.2000237 -2.1998770 -2.1998378 -2.1985770 -2.1985727 -2.1984254 -2.1983901 -2.1972780 -2.1972540 -0.4019355 -0.3823636 0.0575342 0.0763971 0.1096544 0.1516082 0.1871345 0.2326434 0.2789541 0.2793358 0.3140099 0.3151127 0.3768401 0.3935781 0.4013323 0.4327948 0.4911108 0.5065336 0.6459069 0.7732556 0.7796585 0.8017417 0.9009642 0.9708233 0.9709641 1.0940423 1.1155608 1.1997089 1.2117382 1.2180747 1.3294661 1.4117093 1.4593449 1.4674454 1.6083850 1.6148794 1.6880883 1.7197308 1.7254177 1.8335699 1.8469964 1.8774661 1.8882364 1.9217719 1.9451185 1.9985089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.45455 276 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4697219 -3.4676444 -3.4621769 -3.4601506 -3.4577941 -3.4573233 -2.9967577 -2.9966677 -2.2000855 -2.2000292 -2.1998809 -2.1998387 -2.1986018 -2.1985592 -2.1984614 -2.1983995 -2.1972959 -2.1972785 -0.4005424 -0.3838818 0.0579146 0.0818388 0.1064904 0.1435727 0.1894605 0.2345323 0.2787453 0.2790320 0.3147859 0.3150462 0.3766561 0.3935837 0.3985656 0.4326764 0.4934881 0.5211081 0.6273302 0.7851043 0.7950522 0.8102842 0.8847933 0.9228074 0.9964980 1.0840788 1.1120981 1.1908564 1.2041339 1.2087738 1.3889708 1.4093612 1.4518192 1.4921683 1.5900262 1.6209424 1.6950549 1.7110274 1.7771334 1.7874716 1.8611674 1.8731561 1.9068990 1.9427352 1.9646181 1.9845253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 7092.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3546.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.00000 277 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4697257 -3.4683036 -3.4615469 -3.4601640 -3.4577175 -3.4573948 -2.9967399 -2.9966764 -2.2000604 -2.2000337 -2.1998845 -2.1998443 -2.1986145 -2.1985850 -2.1984049 -2.1983892 -2.1972591 -2.1972455 -0.3965392 -0.3746151 0.0450977 0.0455895 0.1526472 0.1707734 0.1864569 0.2197149 0.2780307 0.2804881 0.2999212 0.3085505 0.3751881 0.3937840 0.4184785 0.4189491 0.4584127 0.4656076 0.6758173 0.7096858 0.7466282 0.7700184 1.0128983 1.0242835 1.0933379 1.0938650 1.1449490 1.1935760 1.2100245 1.2340235 1.3180834 1.4024804 1.4133265 1.5461258 1.5535390 1.5822014 1.5829074 1.6256875 1.7382228 1.7642270 1.8003810 1.8084588 1.8794446 1.9320050 1.9719162 1.9962860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7021.496 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7021.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4012.283 Mflops Seclr4(Backtransform (CPU)) : 0.010 566.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.09091 278 MATRIX SIZE 595 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4697244 -3.4683036 -3.4615480 -3.4601638 -3.4577182 -3.4573934 -2.9967398 -2.9966764 -2.2000597 -2.2000293 -2.1998815 -2.1998431 -2.1985931 -2.1985922 -2.1983932 -2.1983853 -2.1972528 -2.1972415 -0.3962268 -0.3749485 0.0458520 0.0465553 0.1466443 0.1748363 0.1840563 0.2206588 0.2777965 0.2805013 0.3007194 0.3084952 0.3750756 0.3937406 0.4151567 0.4191163 0.4617644 0.4695693 0.6803678 0.7037556 0.7403578 0.7905009 0.9559226 1.0413359 1.0987348 1.1083175 1.1431877 1.1754724 1.2166303 1.2441807 1.3234237 1.3851896 1.4173604 1.5424968 1.5625188 1.5864158 1.6166030 1.6297370 1.7390505 1.7614089 1.8064030 1.8188175 1.8702384 1.9365950 1.9602859 1.9957708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.18182 279 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4697251 -3.4683037 -3.4615487 -3.4601644 -3.4577172 -3.4573942 -2.9967396 -2.9966766 -2.2000627 -2.2000326 -2.1998988 -2.1998634 -2.1986113 -2.1985983 -2.1984150 -2.1984037 -2.1972636 -2.1972478 -0.3953372 -0.3758952 0.0470727 0.0502558 0.1362604 0.1714842 0.1861743 0.2230488 0.2772677 0.2804777 0.3026671 0.3083466 0.3747472 0.3936178 0.4090360 0.4186935 0.4713950 0.4779610 0.6849064 0.6956838 0.7471639 0.8246558 0.8985811 0.9984337 1.0880581 1.1324890 1.1335865 1.1878240 1.2198885 1.2575891 1.3377224 1.3543722 1.4379499 1.5302093 1.5919588 1.6035517 1.6334254 1.6900528 1.7394994 1.7591494 1.8137317 1.8347289 1.8628306 1.9337535 1.9448921 1.9956042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.27273 280 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4697260 -3.4683038 -3.4615489 -3.4601640 -3.4577168 -3.4573957 -2.9967393 -2.9966769 -2.2000678 -2.2000363 -2.1999014 -2.1998639 -2.1986088 -2.1985952 -2.1984263 -2.1983939 -2.1972817 -2.1972434 -0.3940214 -0.3772855 0.0488031 0.0558408 0.1264238 0.1599410 0.1919461 0.2260733 0.2767660 0.2803504 0.3049309 0.3081274 0.3742517 0.3934962 0.4033641 0.4180989 0.4849956 0.4868869 0.6665256 0.7158400 0.7665835 0.8481189 0.8635429 0.9554297 1.0349566 1.1173293 1.1348003 1.2110539 1.2446907 1.2625452 1.3159895 1.4075525 1.4467810 1.5143348 1.6217454 1.6296970 1.6591962 1.7220172 1.7608847 1.7698286 1.7892705 1.8559323 1.8949023 1.9124573 1.9280988 1.9965492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.36364 281 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4697254 -3.4683038 -3.4615484 -3.4601637 -3.4577177 -3.4573954 -2.9967390 -2.9966771 -2.2000662 -2.2000290 -2.1998997 -2.1998645 -2.1986034 -2.1985780 -2.1984319 -2.1983905 -2.1972817 -2.1972514 -0.3925821 -0.3787927 0.0506274 0.0619696 0.1189725 0.1481676 0.1959189 0.2288251 0.2765243 0.2801139 0.3067911 0.3079048 0.3737276 0.3934110 0.3994322 0.4175595 0.4917433 0.5017282 0.6497590 0.7400670 0.7936908 0.8163792 0.8802135 0.9374563 0.9793460 1.0862586 1.1376369 1.1974258 1.2587043 1.2658913 1.3594478 1.4456302 1.4675274 1.4994095 1.6312683 1.6474900 1.6835127 1.7170456 1.7499543 1.7818000 1.8282029 1.8712306 1.8842605 1.9051791 1.9520923 1.9728520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.45455 282 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4697258 -3.4683025 -3.4615483 -3.4601641 -3.4577178 -3.4573953 -2.9967389 -2.9966773 -2.2000707 -2.2000411 -2.1998965 -2.1998705 -2.1986142 -2.1985927 -2.1984324 -2.1984026 -2.1972878 -2.1972699 -0.3915540 -0.3798615 0.0518533 0.0662938 0.1150925 0.1403586 0.1978376 0.2304452 0.2765169 0.2798933 0.3077120 0.3078599 0.3733752 0.3933861 0.3974677 0.4172424 0.4947172 0.5129568 0.6388886 0.7593496 0.7944135 0.8272985 0.8653692 0.9291088 0.9681031 1.0508730 1.1400691 1.1885041 1.2607376 1.2637294 1.4185699 1.4476826 1.4879922 1.5005066 1.6192696 1.6394869 1.6928091 1.7283728 1.7560633 1.7854089 1.8237825 1.8578275 1.8879926 1.9188321 1.9874744 1.9967631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.00000 283 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4695795 -3.4688567 -3.4610181 -3.4603173 -3.4576382 -3.4574730 -2.9967212 -2.9966890 -2.2000462 -2.2000383 -2.1998969 -2.1998640 -2.1986241 -2.1986013 -2.1984119 -2.1983836 -2.1972689 -2.1972560 -0.3870442 -0.3756376 0.0368346 0.0376012 0.1692686 0.1749702 0.1890375 0.2113180 0.2771430 0.2801929 0.2971445 0.3022967 0.3754716 0.3891155 0.4093173 0.4123854 0.4599609 0.4640561 0.6816782 0.7007846 0.7356635 0.7461248 1.0350500 1.0389741 1.1034859 1.1132572 1.1301013 1.1796936 1.2269072 1.2417353 1.3625408 1.3954242 1.4604588 1.5543508 1.5562469 1.5927559 1.6066012 1.6203169 1.6630519 1.7384470 1.8094037 1.8098014 1.9152237 1.9739889 1.9909728 1.9980848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3600.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.09091 284 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4695792 -3.4688564 -3.4610187 -3.4603168 -3.4576374 -3.4574720 -2.9967212 -2.9966890 -2.2000485 -2.2000372 -2.1999014 -2.1998603 -2.1986134 -2.1986034 -2.1984100 -2.1984001 -2.1972599 -2.1972513 -0.3868693 -0.3757994 0.0377991 0.0383462 0.1611966 0.1753678 0.1910569 0.2131397 0.2770252 0.2801991 0.2977697 0.3023751 0.3753392 0.3890371 0.4085228 0.4107700 0.4633956 0.4678630 0.6816458 0.6940215 0.7372817 0.7643453 0.9807400 1.0276719 1.1178247 1.1293808 1.1427235 1.1916624 1.2119211 1.2417926 1.3646622 1.3807829 1.4688497 1.5624752 1.5751135 1.6015583 1.6116221 1.6289362 1.6641571 1.7345788 1.8066262 1.8167551 1.9182220 1.9707161 1.9789961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10585.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3528.479 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.18182 285 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4695776 -3.4688565 -3.4610183 -3.4603167 -3.4576362 -3.4574717 -2.9967210 -2.9966891 -2.2000468 -2.2000327 -2.1998953 -2.1998519 -2.1986040 -2.1985873 -2.1984090 -2.1983879 -2.1972646 -2.1972363 -0.3863726 -0.3762621 0.0398685 0.0411396 0.1494713 0.1670883 0.1970549 0.2167480 0.2767855 0.2802050 0.2992863 0.3025628 0.3749620 0.3888351 0.4057284 0.4083984 0.4727809 0.4767224 0.6789569 0.6865848 0.7547508 0.7956240 0.9226787 0.9761997 1.0991515 1.1291533 1.1660495 1.2065695 1.2194580 1.2573940 1.3605457 1.3743954 1.4807750 1.5662000 1.6035342 1.6172955 1.6481619 1.6582107 1.6754210 1.7284460 1.8003565 1.8273191 1.9272020 1.9463841 1.9628980 1.9977844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.27273 286 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4695790 -3.4688569 -3.4610195 -3.4603162 -3.4576367 -3.4574731 -2.9967209 -2.9966892 -2.2000517 -2.2000384 -2.1999019 -2.1998643 -2.1986074 -2.1986008 -2.1984291 -2.1983958 -2.1972739 -2.1972513 -0.3856429 -0.3769485 0.0425261 0.0455915 0.1383446 0.1553951 0.2023026 0.2202683 0.2766328 0.2801581 0.3010186 0.3027691 0.3744157 0.3886034 0.4022027 0.4068246 0.4852359 0.4867507 0.6687403 0.6947371 0.7823981 0.8308398 0.8728899 0.9276809 1.0534834 1.1014759 1.1580535 1.1971975 1.2734075 1.2923621 1.3580067 1.4026653 1.4886474 1.5529546 1.6320678 1.6445567 1.6639826 1.6753258 1.7345163 1.7446131 1.7793316 1.8450733 1.9026599 1.9186519 1.9548677 1.9798052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3636.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.36364 287 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4695792 -3.4688558 -3.4610194 -3.4603160 -3.4576369 -3.4574736 -2.9967207 -2.9966893 -2.2000517 -2.2000371 -2.1998942 -2.1998625 -2.1986143 -2.1986048 -2.1984231 -2.1984031 -2.1972769 -2.1972626 -0.3848500 -0.3777012 0.0452918 0.0503589 0.1296451 0.1444354 0.2056259 0.2229643 0.2766691 0.2800583 0.3024200 0.3029446 0.3738765 0.3884401 0.3996057 0.4057183 0.4935634 0.4985742 0.6622311 0.7085944 0.8107792 0.8399733 0.8548025 0.9024587 1.0008108 1.0581117 1.1575579 1.1859964 1.3026320 1.3087854 1.3940232 1.4496746 1.4975863 1.5374357 1.6457780 1.6526643 1.6691369 1.6866944 1.7538553 1.7674817 1.8101979 1.8570918 1.8737807 1.8823666 1.9529105 1.9683605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7454.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3727.476 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.45455 288 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4695795 -3.4688577 -3.4610195 -3.4603163 -3.4576375 -3.4574741 -2.9967207 -2.9966894 -2.2000611 -2.2000462 -2.1999076 -2.1998919 -2.1986346 -2.1986106 -2.1984181 -2.1984049 -2.1972815 -2.1972732 -0.3842863 -0.3782411 0.0471415 0.0536081 0.1249090 0.1375406 0.2071776 0.2244164 0.2767646 0.2799525 0.3029761 0.3032417 0.3735319 0.3883755 0.3982775 0.4051428 0.4975655 0.5065486 0.6596309 0.7213269 0.8056038 0.8418788 0.8570190 0.9223214 0.9607364 1.0164033 1.1583129 1.1813824 1.3082221 1.3111514 1.4477400 1.4841089 1.5017764 1.5313242 1.6376004 1.6434312 1.6668977 1.6875704 1.7612177 1.7798715 1.8212941 1.8444858 1.8779981 1.8887055 1.9527503 1.9854875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7272.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4155.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.00000 289 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4692864 -3.4692864 -3.4606046 -3.4606046 -3.4575553 -3.4575553 -2.9967040 -2.9967040 -2.2000426 -2.2000426 -2.1998840 -2.1998840 -2.1986057 -2.1986057 -2.1983947 -2.1983947 -2.1972654 -2.1972654 -0.3798365 -0.3798365 0.0342798 0.0342798 0.1762401 0.1762401 0.1987453 0.1987453 0.2785063 0.2785063 0.2984076 0.2984076 0.3805175 0.3805175 0.4088010 0.4088010 0.4620699 0.4620699 0.6916214 0.6916214 0.7342443 0.7342443 1.0450556 1.0450556 1.1088669 1.1088669 1.1488923 1.1488923 1.2413100 1.2413100 1.3851428 1.3851428 1.5358833 1.5358833 1.5580557 1.5580557 1.6188008 1.6188008 1.6721779 1.6721779 1.8185625 1.8185625 1.9714966 1.9714966 1.9961652 1.9961652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.09091 290 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4692862 -3.4692862 -3.4606046 -3.4606046 -3.4575534 -3.4575534 -2.9967040 -2.9967040 -2.2000445 -2.2000445 -2.1998945 -2.1998945 -2.1986113 -2.1986113 -2.1983980 -2.1983980 -2.1972505 -2.1972505 -0.3798229 -0.3798229 0.0351255 0.0351255 0.1709165 0.1709165 0.2021024 0.2021024 0.2784762 0.2784762 0.2987236 0.2987236 0.3804221 0.3804221 0.4077087 0.4077087 0.4656978 0.4656978 0.6865853 0.6865853 0.7458171 0.7458171 1.0056629 1.0056629 1.1268023 1.1268023 1.1696965 1.1696965 1.2269355 1.2269355 1.3830026 1.3830026 1.5429333 1.5429333 1.5716555 1.5716555 1.6269040 1.6269040 1.6702319 1.6702319 1.8194388 1.8194388 1.9692759 1.9692759 1.9909496 1.9909496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4073.280 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.18182 291 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4692862 -3.4692862 -3.4606045 -3.4606045 -3.4575536 -3.4575536 -2.9967040 -2.9967040 -2.2000409 -2.2000409 -2.1998799 -2.1998799 -2.1985992 -2.1985992 -2.1984039 -2.1984039 -2.1972458 -2.1972458 -0.3797892 -0.3797892 0.0375272 0.0375272 0.1600464 0.1600464 0.2076243 0.2076243 0.2784218 0.2784218 0.2994840 0.2994840 0.3801639 0.3801639 0.4053114 0.4053114 0.4748847 0.4748847 0.6800580 0.6800580 0.7717792 0.7717792 0.9492659 0.9492659 1.1148671 1.1148671 1.1947734 1.1947734 1.2347810 1.2347810 1.3808976 1.3808976 1.5485115 1.5485115 1.6041955 1.6041955 1.6491014 1.6491014 1.6763588 1.6763588 1.8200205 1.8200205 1.9556582 1.9556582 1.9764051 1.9764051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.27273 292 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4692853 -3.4692853 -3.4606045 -3.4606045 -3.4575541 -3.4575541 -2.9967040 -2.9967040 -2.2000412 -2.2000412 -2.1998722 -2.1998722 -2.1986032 -2.1986032 -2.1984080 -2.1984080 -2.1972614 -2.1972614 -0.3797449 -0.3797449 0.0410228 0.0410228 0.1483488 0.1483488 0.2120965 0.2120965 0.2784240 0.2784240 0.3003679 0.3003679 0.3798089 0.3798089 0.4029200 0.4029200 0.4861460 0.4861460 0.6784579 0.6784579 0.8043478 0.8043478 0.8989601 0.8989601 1.0774289 1.0774289 1.1789346 1.1789346 1.2916581 1.2916581 1.3899041 1.3899041 1.5544357 1.5544357 1.6128261 1.6128261 1.6661414 1.6661414 1.7273203 1.7273203 1.8151657 1.8151657 1.9252837 1.9252837 1.9518636 1.9518636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.36364 293 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4692871 -3.4692871 -3.4606044 -3.4606044 -3.4575549 -3.4575549 -2.9967040 -2.9967040 -2.2000509 -2.2000509 -2.1998905 -2.1998905 -2.1986282 -2.1986282 -2.1984139 -2.1984139 -2.1972702 -2.1972702 -0.3797045 -0.3797045 0.0446975 0.0446975 0.1384462 0.1384462 0.2150119 0.2150119 0.2784708 0.2784708 0.3010913 0.3010913 0.3794658 0.3794658 0.4011913 0.4011913 0.4959354 0.4959354 0.6822730 0.6822730 0.8308581 0.8308581 0.8695598 0.8695598 1.0281274 1.0281274 1.1732144 1.1732144 1.3203870 1.3203870 1.4274449 1.4274449 1.5611411 1.5611411 1.6036832 1.6036832 1.6766128 1.6766128 1.7816364 1.7816364 1.8083296 1.8083296 1.8979521 1.8979521 1.9311078 1.9311078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.45455 294 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4692869 -3.4692869 -3.4606040 -3.4606040 -3.4575552 -3.4575552 -2.9967040 -2.9967040 -2.2000463 -2.2000463 -2.1998849 -2.1998849 -2.1986117 -2.1986117 -2.1984023 -2.1984023 -2.1972733 -2.1972733 -0.3796802 -0.3796802 0.0471663 0.0471663 0.1326455 0.1326455 0.2164283 0.2164283 0.2785264 0.2785264 0.3014882 0.3014882 0.3792576 0.3792576 0.4003158 0.4003158 0.5015291 0.5015291 0.6876218 0.6876218 0.8215401 0.8215401 0.8897688 0.8897688 0.9852612 0.9852612 1.1715687 1.1715687 1.3265979 1.3265979 1.4728240 1.4728240 1.5616133 1.5616133 1.5983322 1.5983322 1.6664489 1.6664489 1.7897636 1.7897636 1.8289963 1.8289963 1.8743184 1.8743184 1.9485675 1.9485675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4073.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.00000 295 MATRIX SIZE 598 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4698593 -3.4688870 -3.4609937 -3.4600478 -3.4576661 -3.4574429 -2.9967253 -2.9966819 -2.2000393 -2.2000301 -2.1998866 -2.1998469 -2.1986399 -2.1986069 -2.1983905 -2.1983871 -2.1972580 -2.1972531 -0.3868537 -0.3712940 0.0350747 0.0361326 0.1710022 0.1743092 0.1848719 0.2209494 0.2737559 0.2785026 0.2904698 0.2994046 0.3735397 0.3959183 0.4045639 0.4111675 0.4585515 0.4647146 0.6658246 0.6945338 0.7305998 0.7431136 1.0346185 1.0388609 1.1226995 1.1284197 1.1919792 1.2025334 1.2028782 1.2762963 1.2849075 1.3851070 1.4395398 1.5603681 1.5760406 1.5919861 1.6097039 1.6264627 1.7412440 1.7710081 1.8448221 1.8459929 1.8462403 1.8870694 1.9382599 1.9643732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7056.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3528.479 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.09091 296 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4698610 -3.4688868 -3.4609944 -3.4600477 -3.4576653 -3.4574431 -2.9967252 -2.9966819 -2.2000444 -2.2000199 -2.1998825 -2.1998518 -2.1986176 -2.1986071 -2.1984076 -2.1983998 -2.1972454 -2.1972341 -0.3866279 -0.3715301 0.0365317 0.0369187 0.1592330 0.1809975 0.1843410 0.2214567 0.2735980 0.2785584 0.2915522 0.2994912 0.3732272 0.3959166 0.4041240 0.4089350 0.4619447 0.4684011 0.6714988 0.6883422 0.7267726 0.7615676 0.9780232 1.0455033 1.1391532 1.1505500 1.1538892 1.1828989 1.2329027 1.2897907 1.2940566 1.3660821 1.4522385 1.5808362 1.5897184 1.5898787 1.6168324 1.6263361 1.7415774 1.7655086 1.8389382 1.8531708 1.8532380 1.8957849 1.9354676 1.9628685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7092.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3546.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.18182 297 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4698614 -3.4688867 -3.4609944 -3.4600474 -3.4576642 -3.4574435 -2.9967251 -2.9966820 -2.2000420 -2.2000205 -2.1998829 -2.1998474 -2.1986222 -2.1986074 -2.1984135 -2.1984028 -2.1972574 -2.1972471 -0.3859840 -0.3722022 0.0391759 0.0407360 0.1454183 0.1707151 0.1932544 0.2229067 0.2732730 0.2786346 0.2941246 0.2997169 0.3723660 0.3959193 0.4030297 0.4044202 0.4712990 0.4765349 0.6758733 0.6884804 0.7327435 0.7929032 0.9192804 1.0022397 1.0867585 1.1503231 1.1750176 1.2060637 1.2459090 1.2969139 1.3331035 1.3441105 1.4760070 1.5824078 1.6041632 1.6225643 1.6278514 1.6647311 1.7451387 1.7511229 1.8227113 1.8666064 1.8670485 1.9216253 1.9279583 1.9629387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7092.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3546.270 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.27273 298 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4698615 -3.4688867 -3.4609943 -3.4600472 -3.4576639 -3.4574446 -2.9967248 -2.9966822 -2.2000493 -2.2000173 -2.1998799 -2.1998476 -2.1986164 -2.1986023 -2.1984191 -2.1984054 -2.1972728 -2.1972313 -0.3850318 -0.3731912 0.0425298 0.0470906 0.1323952 0.1571109 0.1992899 0.2249771 0.2730606 0.2785681 0.2969645 0.2999977 0.3711872 0.3959168 0.4003536 0.4017303 0.4842807 0.4847409 0.6650364 0.7160300 0.7466364 0.8287893 0.8685047 0.9568932 1.0207804 1.1080844 1.1845827 1.2531432 1.2615382 1.2999504 1.3306872 1.4037349 1.4899226 1.5708682 1.6223732 1.6507257 1.6538370 1.7247331 1.7407895 1.7542548 1.8002173 1.8672730 1.8750515 1.9277725 1.9592914 1.9727554 1.9790227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7236.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3618.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.36364 299 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4698614 -3.4688869 -3.4609955 -3.4600472 -3.4576646 -3.4574445 -2.9967247 -2.9966824 -2.2000510 -2.2000351 -2.1998944 -2.1998830 -2.1986200 -2.1986057 -2.1984292 -2.1983922 -2.1972635 -2.1972506 -0.3839892 -0.3742670 0.0461693 0.0542331 0.1218255 0.1438578 0.2027754 0.2269799 0.2730802 0.2783399 0.2991848 0.3002471 0.3700693 0.3959140 0.3976866 0.4006203 0.4906961 0.4972175 0.6582364 0.7512094 0.7649057 0.8286921 0.8622630 0.9245046 0.9592584 1.0583818 1.1909411 1.2584805 1.2681781 1.2998329 1.3848730 1.4651817 1.4952350 1.5587970 1.6210199 1.6764875 1.6802400 1.7120666 1.7717078 1.7724252 1.8111741 1.8532849 1.8706473 1.9145550 1.9480088 1.9996614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.45455 300 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4698612 -3.4688885 -3.4609952 -3.4600474 -3.4576663 -3.4574440 -2.9967246 -2.9966824 -2.2000553 -2.2000367 -2.1998872 -2.1998865 -2.1986447 -2.1986176 -2.1984189 -2.1984086 -2.1972876 -2.1972743 -0.3832431 -0.3750336 0.0487017 0.0594618 0.1156812 0.1352043 0.2043242 0.2281808 0.2731898 0.2781141 0.3003746 0.3003924 0.3694021 0.3959147 0.3964261 0.3999894 0.4937161 0.5055078 0.6553487 0.7809272 0.7838321 0.8075442 0.8649005 0.9134110 0.9318612 1.0145456 1.1944604 1.2617277 1.2633073 1.2988318 1.4453437 1.4975666 1.5040687 1.5508874 1.6204556 1.6347664 1.6995669 1.7418138 1.7472558 1.8141461 1.8167112 1.8540145 1.8672631 1.8851449 1.9768481 1.9856469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7308.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3654.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.00000 301 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4698424 -3.4693470 -3.4605580 -3.4600767 -3.4576104 -3.4574981 -2.9967116 -2.9966896 -2.2000263 -2.2000203 -2.1998983 -2.1998582 -2.1986346 -2.1986235 -2.1984229 -2.1984150 -2.1972614 -2.1972529 -0.3786890 -0.3705811 0.0279606 0.0288025 0.1779993 0.1822049 0.1907455 0.2170344 0.2725884 0.2760713 0.2863102 0.2924496 0.3736714 0.3887957 0.3995790 0.4057736 0.4601525 0.4636036 0.6653225 0.6822015 0.7206408 0.7252469 1.0508194 1.0509188 1.1376758 1.1451640 1.1951865 1.2099881 1.2313138 1.2430022 1.3317208 1.3649863 1.4894124 1.5529065 1.5802548 1.6098248 1.6294770 1.6304407 1.7106322 1.7728983 1.7984445 1.8431348 1.8885722 1.8940176 1.9534824 1.9800797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7021.496 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7021.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3510.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.09091 302 MATRIX SIZE 595 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4698414 -3.4693465 -3.4605575 -3.4600763 -3.4576080 -3.4574957 -2.9967116 -2.9966896 -2.2000302 -2.2000159 -2.1998959 -2.1998529 -2.1986273 -2.1986103 -2.1984010 -2.1983965 -2.1972361 -2.1972323 -0.3785682 -0.3707026 0.0293440 0.0298507 0.1689861 0.1788085 0.1962553 0.2178844 0.2724960 0.2761732 0.2873619 0.2927452 0.3731981 0.3883681 0.3992358 0.4044363 0.4635798 0.4671744 0.6692872 0.6782657 0.7212761 0.7393293 1.0008858 1.0392756 1.1473711 1.1610258 1.1776378 1.2035538 1.2452167 1.2584712 1.3403389 1.3625694 1.4991080 1.5728434 1.5860707 1.6087125 1.6305810 1.6388048 1.7077992 1.7687388 1.7970226 1.8479878 1.8892086 1.8971460 1.9577822 1.9774759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4073.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.18182 303 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4698424 -3.4693470 -3.4605571 -3.4600764 -3.4576086 -3.4574963 -2.9967115 -2.9966896 -2.2000348 -2.2000217 -2.1998965 -2.1998605 -2.1986367 -2.1986151 -2.1984161 -2.1984024 -2.1972569 -2.1972305 -0.3782258 -0.3710505 0.0328075 0.0333649 0.1549848 0.1678274 0.2031945 0.2197092 0.2723296 0.2763326 0.2898290 0.2934761 0.3719364 0.3872398 0.3985373 0.4016852 0.4725438 0.4754544 0.6723209 0.6814338 0.7326057 0.7657753 0.9428443 0.9903180 1.0917878 1.1324273 1.2114379 1.2376429 1.2542446 1.2978853 1.3562072 1.3626964 1.5184918 1.6010284 1.6067906 1.6220112 1.6387865 1.6621071 1.7019392 1.7590653 1.7924690 1.8599655 1.8865981 1.9007988 1.9704801 1.9730572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7056.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3528.479 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.27273 304 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4698422 -3.4693472 -3.4605574 -3.4600761 -3.4576081 -3.4574962 -2.9967114 -2.9966897 -2.2000364 -2.2000232 -2.1998857 -2.1998681 -2.1986144 -2.1985985 -2.1984216 -2.1983912 -2.1972544 -2.1972293 -0.3777197 -0.3715634 0.0372646 0.0393474 0.1408195 0.1537408 0.2078170 0.2216810 0.2722840 0.2763740 0.2925279 0.2943905 0.3703540 0.3858205 0.3979562 0.3992363 0.4839192 0.4844256 0.6707376 0.7006149 0.7532447 0.7988254 0.8903743 0.9407189 1.0284717 1.0799931 1.2197894 1.2556230 1.3021655 1.3300102 1.3640919 1.4000088 1.5312512 1.5967710 1.6329849 1.6508265 1.6632107 1.6942423 1.7200039 1.7460520 1.7880483 1.8643892 1.8728693 1.9060952 1.9578130 1.9865218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7164.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3582.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.36364 305 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4698425 -3.4693476 -3.4605570 -3.4600767 -3.4576093 -3.4574975 -2.9967113 -2.9966898 -2.2000361 -2.2000247 -2.1998792 -2.1998707 -2.1986232 -2.1986103 -2.1984224 -2.1983951 -2.1972577 -2.1972521 -0.3771664 -0.3721234 0.0421212 0.0459897 0.1288535 0.1404245 0.2103672 0.2233103 0.2723853 0.2762661 0.2946153 0.2951769 0.3689811 0.3845820 0.3975906 0.3976570 0.4910585 0.4943031 0.6741414 0.7241107 0.7807392 0.8329284 0.8492015 0.9006103 0.9696662 1.0253206 1.2247221 1.2568232 1.3249526 1.3392202 1.4119527 1.4578802 1.5385008 1.5882338 1.6380584 1.6608000 1.6831295 1.6999891 1.7501778 1.7756495 1.7972649 1.8291504 1.8724195 1.9119855 1.9374709 1.9781485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3672.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.45455 306 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4698428 -3.4693484 -3.4605567 -3.4600769 -3.4576109 -3.4574987 -2.9967112 -2.9966899 -2.2000425 -2.2000253 -2.1998762 -2.1998721 -2.1986491 -2.1986361 -2.1984182 -2.1984105 -2.1972879 -2.1972834 -0.3767702 -0.3725244 0.0455304 0.0507576 0.1217255 0.1319327 0.2114634 0.2242172 0.2725062 0.2761350 0.2956183 0.2957276 0.3682040 0.3838746 0.3969199 0.3974188 0.4945573 0.5002885 0.6790680 0.7437060 0.8042756 0.8277592 0.8471287 0.8914867 0.9276643 0.9805619 1.2272738 1.2571987 1.3267395 1.3406572 1.4692322 1.5022735 1.5412811 1.5835351 1.6339250 1.6398542 1.6888305 1.6942089 1.7577323 1.7999264 1.8253552 1.8399531 1.8567381 1.8844773 1.9561461 1.9817222 1.9910220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7418.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3709.084 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.00000 307 MATRIX SIZE 606 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4696695 -3.4696695 -3.4602487 -3.4602487 -3.4575540 -3.4575540 -2.9966996 -2.9966996 -2.2000319 -2.2000319 -2.1998789 -2.1998789 -2.1986401 -2.1986401 -2.1984212 -2.1984212 -2.1972570 -2.1972570 -0.3730546 -0.3730546 0.0257296 0.0257296 0.1808511 0.1808511 0.2062247 0.2062247 0.2736802 0.2736802 0.2877559 0.2877559 0.3784394 0.3784394 0.4020730 0.4020730 0.4620329 0.4620329 0.6718278 0.6718278 0.7181504 0.7181504 1.0565722 1.0565722 1.1440872 1.1440872 1.2125020 1.2125020 1.2286335 1.2286335 1.3555884 1.3555884 1.5443863 1.5443863 1.5828186 1.5828186 1.6300030 1.6300030 1.7247946 1.7247946 1.8244275 1.8244275 1.9017467 1.9017467 1.9833962 1.9833962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4073.280 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.09091 308 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4696689 -3.4696689 -3.4602485 -3.4602485 -3.4575516 -3.4575516 -2.9966995 -2.9966995 -2.2000226 -2.2000226 -2.1998718 -2.1998718 -2.1986173 -2.1986173 -2.1984072 -2.1984072 -2.1972378 -2.1972378 -0.3730532 -0.3730532 0.0269661 0.0269661 0.1751955 0.1751955 0.2087271 0.2087271 0.2737149 0.2737149 0.2884056 0.2884056 0.3779244 0.3779244 0.4013793 0.4013793 0.4655187 0.4655187 0.6719769 0.6719769 0.7254587 0.7254587 1.0226651 1.0226651 1.1528763 1.1528763 1.2105894 1.2105894 1.2378610 1.2378610 1.3638942 1.3638942 1.5562933 1.5562933 1.5855509 1.5855509 1.6347830 1.6347830 1.7222115 1.7222115 1.8247726 1.8247726 1.9041001 1.9041001 1.9792209 1.9792209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10585.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4032.547 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.18182 309 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4696690 -3.4696690 -3.4602478 -3.4602478 -3.4575517 -3.4575517 -2.9966995 -2.9966995 -2.2000252 -2.2000252 -2.1998744 -2.1998744 -2.1986182 -2.1986182 -2.1984030 -2.1984030 -2.1972364 -2.1972364 -0.3730512 -0.3730512 0.0305114 0.0305114 0.1627279 0.1627279 0.2127257 0.2127257 0.2737803 0.2737803 0.2899906 0.2899906 0.3765867 0.3765867 0.3999553 0.3999553 0.4741184 0.4741184 0.6748155 0.6748155 0.7449384 0.7449384 0.9677312 0.9677312 1.1097676 1.1097676 1.2381185 1.2381185 1.2697158 1.2697158 1.3770514 1.3770514 1.5734102 1.5734102 1.6066698 1.6066698 1.6489777 1.6489777 1.7166829 1.7166829 1.8255009 1.8255009 1.9076723 1.9076723 1.9677099 1.9677099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4073.280 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.27273 310 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4696694 -3.4696694 -3.4602479 -3.4602479 -3.4575518 -3.4575518 -2.9966995 -2.9966995 -2.2000273 -2.2000273 -2.1998826 -2.1998826 -2.1986131 -2.1986131 -2.1984140 -2.1984140 -2.1972502 -2.1972502 -0.3730492 -0.3730492 0.0358004 0.0358004 0.1484140 0.1484140 0.2157374 0.2157374 0.2738389 0.2738389 0.2918134 0.2918134 0.3749590 0.3749590 0.3986893 0.3986893 0.4841423 0.4841423 0.6831440 0.6831440 0.7729787 0.7729787 0.9154592 0.9154592 1.0514376 1.0514376 1.2427135 1.2427135 1.3269615 1.3269615 1.3943215 1.3943215 1.5791614 1.5791614 1.6329055 1.6329055 1.6776823 1.6776823 1.7196703 1.7196703 1.8226225 1.8226225 1.9043529 1.9043529 1.9536799 1.9536799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.36364 311 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4696695 -3.4696695 -3.4602482 -3.4602482 -3.4575528 -3.4575528 -2.9966995 -2.9966995 -2.2000290 -2.2000290 -2.1998739 -2.1998739 -2.1986190 -2.1986190 -2.1984078 -2.1984078 -2.1972593 -2.1972593 -0.3730473 -0.3730473 0.0415996 0.0415996 0.1356179 0.1356179 0.2175770 0.2175770 0.2738801 0.2738801 0.2932849 0.2932849 0.3735795 0.3735795 0.3978773 0.3978773 0.4923286 0.4923286 0.6964885 0.6964885 0.8053975 0.8053975 0.8731477 0.8731477 0.9946646 0.9946646 1.2450007 1.2450007 1.3524938 1.3524938 1.4398924 1.4398924 1.5820629 1.5820629 1.6402577 1.6402577 1.6815597 1.6815597 1.7649417 1.7649417 1.8067516 1.8067516 1.8961158 1.8961158 1.9472912 1.9472912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.45455 312 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4696699 -3.4696699 -3.4602483 -3.4602483 -3.4575543 -3.4575543 -2.9966995 -2.9966995 -2.2000306 -2.2000306 -2.1998760 -2.1998760 -2.1986388 -2.1986388 -2.1984111 -2.1984111 -2.1972887 -2.1972887 -0.3730465 -0.3730465 0.0456975 0.0456975 0.1277411 0.1277411 0.2184351 0.2184351 0.2738985 0.2738985 0.2940805 0.2940805 0.3728088 0.3728088 0.3974966 0.3974966 0.4967690 0.4967690 0.7088439 0.7088439 0.8252859 0.8252859 0.8572475 0.8572475 0.9509025 0.9509025 1.2461751 1.2461751 1.3567007 1.3567007 1.4898605 1.4898605 1.5800984 1.5800984 1.6439236 1.6439236 1.6641883 1.6641883 1.7813252 1.7813252 1.8277018 1.8277018 1.8771443 1.8771443 1.9552196 1.9552196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3564.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.00000 313 MATRIX SIZE 598 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4699499 -3.4696997 -3.4602236 -3.4599800 -3.4575816 -3.4575231 -2.9967033 -2.9966921 -2.2000090 -2.2000070 -2.1998603 -2.1998533 -2.1986582 -2.1986240 -2.1984249 -2.1983952 -2.1972513 -2.1972419 -0.3721575 -0.3679281 0.0214330 0.0220025 0.1805412 0.1834554 0.2040546 0.2199887 0.2710407 0.2728375 0.2795414 0.2847875 0.3721140 0.3811365 0.3975466 0.4014618 0.4613205 0.4632436 0.6584921 0.6683161 0.7112598 0.7127238 1.0608450 1.0620479 1.1591442 1.1792255 1.1974357 1.2269474 1.2302810 1.2610954 1.3335353 1.3503599 1.5239151 1.5541442 1.5944635 1.6166720 1.6211868 1.6310305 1.7586901 1.7993850 1.8089689 1.8257503 1.8411017 1.8736056 1.9539297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4114.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.09091 314 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4699523 -3.4696999 -3.4602246 -3.4599800 -3.4575794 -3.4575228 -2.9967032 -2.9966921 -2.2000213 -2.2000170 -2.1998861 -2.1998668 -2.1986617 -2.1986372 -2.1984256 -2.1984152 -2.1972379 -2.1972343 -0.3721002 -0.3679981 0.0228988 0.0232833 0.1742194 0.1790044 0.2069528 0.2201802 0.2708958 0.2730411 0.2809086 0.2853761 0.3712914 0.3801907 0.3975443 0.4007919 0.4646978 0.4666690 0.6635812 0.6684702 0.7126979 0.7217399 1.0207092 1.0439102 1.1483383 1.1589856 1.2044871 1.2279507 1.2626967 1.2833702 1.3406786 1.3560002 1.5324961 1.5681491 1.5972320 1.6191471 1.6199880 1.6352685 1.7545150 1.7909685 1.8101152 1.8346220 1.8426315 1.8735231 1.9599978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7021.496 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7021.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3510.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 557.589 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.18182 315 MATRIX SIZE 595 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4699520 -3.4696999 -3.4602243 -3.4599800 -3.4575794 -3.4575225 -2.9967032 -2.9966921 -2.2000202 -2.2000092 -2.1998777 -2.1998593 -2.1986204 -2.1986175 -2.1984158 -2.1984024 -2.1972368 -2.1972219 -0.3719356 -0.3681965 0.0269660 0.0271200 0.1607954 0.1674366 0.2111499 0.2207420 0.2706988 0.2733196 0.2840415 0.2868692 0.3692833 0.3779812 0.3975440 0.3994949 0.4732135 0.4747672 0.6712008 0.6789812 0.7216542 0.7417254 0.9648313 0.9961766 1.0805655 1.1097394 1.2508560 1.2716933 1.2846640 1.3267963 1.3570274 1.3650715 1.5524950 1.6014056 1.6101641 1.6203675 1.6280908 1.6488458 1.7444667 1.7763309 1.8139949 1.8455587 1.8457371 1.8734829 1.9737069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 593 128 allocate hpanel 0.6 MB dimensions 593 128 allocate spanelus 0.6 MB dimensions 593 128 allocate slen 0.6 MB dimensions 593 128 allocate x2 0.6 MB dimensions 593 128 allocate legendre 7.5 MB dimensions 593 13 128 allocate al,bl (row) 0.2 MB dimensions 593 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 593 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6950.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 6950.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3971.959 Mflops Seclr4(Backtransform (CPU)) : 0.010 562.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.27273 316 MATRIX SIZE 593 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4699523 -3.4697005 -3.4602245 -3.4599795 -3.4575792 -3.4575225 -2.9967031 -2.9966921 -2.2000196 -2.2000102 -2.1998721 -2.1998613 -2.1986203 -2.1986148 -2.1984171 -2.1983788 -2.1972371 -2.1972268 -0.3716898 -0.3684869 0.0324862 0.0334707 0.1456505 0.1525510 0.2139062 0.2215628 0.2706076 0.2733589 0.2873140 0.2886667 0.3670144 0.3755849 0.3975608 0.3983940 0.4833784 0.4835496 0.6792709 0.7043548 0.7368597 0.7698230 0.9118044 0.9472019 1.0129853 1.0496781 1.2658620 1.2938793 1.3369145 1.3695347 1.3759064 1.3897607 1.5670963 1.6095528 1.6222921 1.6339307 1.6657367 1.6906164 1.7338561 1.7586886 1.8202183 1.8353366 1.8465440 1.8789147 1.9837421 1.9970500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7056.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3528.479 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.36364 317 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4699522 -3.4697010 -3.4602244 -3.4599797 -3.4575810 -3.4575236 -2.9967030 -2.9966922 -2.2000232 -2.2000087 -2.1998728 -2.1998517 -2.1986432 -2.1986199 -2.1984045 -2.1984038 -2.1972616 -2.1972533 -0.3714175 -0.3688010 0.0385839 0.0405448 0.1321697 0.1384257 0.2153431 0.2223567 0.2706159 0.2732178 0.2897499 0.2901518 0.3652213 0.3737279 0.3975419 0.3977268 0.4902342 0.4918146 0.6923001 0.7370055 0.7561225 0.8026211 0.8676253 0.9052563 0.9516160 0.9922412 1.2722812 1.2983828 1.3572499 1.3750044 1.4289074 1.4560673 1.5745222 1.6060634 1.6256726 1.6339837 1.7137531 1.7342410 1.7416914 1.7532959 1.8015126 1.8251794 1.8426124 1.8834060 1.9811299 1.9876210 1.9877593 1.9941440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4073.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 590.047 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.45455 318 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4699523 -3.4697005 -3.4602246 -3.4599799 -3.4575820 -3.4575251 -2.9967030 -2.9966922 -2.2000165 -2.2000115 -2.1998659 -2.1998498 -2.1986396 -2.1986381 -2.1984104 -2.1984102 -2.1972838 -2.1972786 -0.3712200 -0.3690236 0.0429358 0.0456527 0.1238512 0.1294083 0.2159369 0.2228285 0.2706566 0.2730778 0.2909677 0.2910077 0.3642681 0.3727385 0.3973947 0.3975460 0.4936893 0.4964431 0.7043970 0.7666914 0.7731225 0.8290662 0.8401956 0.8810589 0.9075552 0.9481444 1.2750543 1.3004632 1.3578303 1.3766004 1.4864445 1.5056838 1.5784109 1.6008233 1.6189142 1.6262077 1.7154318 1.7183103 1.7533062 1.7983557 1.8141466 1.8306364 1.8325043 1.8719940 1.9667697 1.9723861 1.9860615 1.9946179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7344.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4197.121 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.00000 319 MATRIX SIZE 604 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4699043 -3.4699043 -3.4600300 -3.4600300 -3.4575526 -3.4575526 -2.9966967 -2.9966967 -2.2000190 -2.2000190 -2.1998714 -2.1998714 -2.1986724 -2.1986724 -2.1984213 -2.1984213 -2.1972488 -2.1972488 -0.3684049 -0.3684049 0.0192456 0.0192456 0.1824221 0.1824221 0.2155503 0.2155503 0.2711954 0.2711954 0.2795776 0.2795776 0.3741184 0.3741184 0.3988988 0.3988988 0.4624840 0.4624840 0.6599795 0.6599795 0.7083202 0.7083202 1.0655539 1.0655539 1.1756180 1.1756180 1.2168194 1.2168194 1.2421433 1.2421433 1.3497916 1.3497916 1.5575770 1.5575770 1.5964097 1.5964097 1.6210228 1.6210228 1.7804012 1.7804012 1.8355168 1.8355168 1.8398009 1.8398009 1.9987866 1.9987866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4073.280 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.09091 320 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4699037 -3.4699037 -3.4600301 -3.4600301 -3.4575505 -3.4575505 -2.9966966 -2.9966966 -2.2000132 -2.2000132 -2.1998659 -2.1998659 -2.1986474 -2.1986474 -2.1984199 -2.1984199 -2.1972304 -2.1972304 -0.3684128 -0.3684128 0.0206628 0.0206628 0.1774652 0.1774652 0.2163665 0.2163665 0.2712673 0.2712673 0.2806612 0.2806612 0.3731414 0.3731414 0.3987142 0.3987142 0.4658619 0.4658619 0.6636205 0.6636205 0.7126958 0.7126958 1.0369236 1.0369236 1.1506067 1.1506067 1.2292432 1.2292432 1.2705500 1.2705500 1.3581166 1.3581166 1.5673818 1.5673818 1.5973261 1.5973261 1.6227880 1.6227880 1.7772326 1.7772326 1.8332739 1.8332739 1.8467059 1.8467059 1.9925062 1.9925062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 590 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 590 128 allocate hpanel 0.6 MB dimensions 590 128 allocate spanelus 0.6 MB dimensions 590 128 allocate slen 0.6 MB dimensions 590 128 allocate x2 0.6 MB dimensions 590 128 allocate legendre 7.5 MB dimensions 590 13 128 allocate al,bl (row) 0.2 MB dimensions 590 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 590 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6845.967 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10268.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3911.981 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.18182 321 MATRIX SIZE 590 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4699037 -3.4699037 -3.4600297 -3.4600297 -3.4575504 -3.4575504 -2.9966966 -2.9966966 -2.2000049 -2.2000049 -2.1998580 -2.1998580 -2.1986229 -2.1986229 -2.1983915 -2.1983915 -2.1972165 -2.1972165 -0.3684350 -0.3684350 0.0247392 0.0247392 0.1651975 0.1651975 0.2177883 0.2177883 0.2713130 0.2713130 0.2832555 0.2832555 0.3708345 0.3708345 0.3983716 0.3983716 0.4740639 0.4740639 0.6746812 0.6746812 0.7256726 0.7256726 0.9853798 0.9853798 1.0884495 1.0884495 1.2763038 1.2763038 1.3044617 1.3044617 1.3760121 1.3760121 1.5901907 1.5901907 1.6033757 1.6033757 1.6320972 1.6320972 1.7689750 1.7689750 1.8330597 1.8330597 1.8564187 1.8564187 1.9775912 1.9775912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 590 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 590 128 allocate hpanel 0.6 MB dimensions 590 128 allocate spanelus 0.6 MB dimensions 590 128 allocate slen 0.6 MB dimensions 590 128 allocate x2 0.6 MB dimensions 590 128 allocate legendre 7.5 MB dimensions 590 13 128 allocate al,bl (row) 0.2 MB dimensions 590 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 590 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6845.967 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 6845.967 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 4563.978 Mflops Seclr4(Backtransform (CPU)) : 0.010 556.960 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.27273 322 MATRIX SIZE 590 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4699042 -3.4699042 -3.4600297 -3.4600297 -3.4575505 -3.4575505 -2.9966966 -2.9966966 -2.2000080 -2.2000080 -2.1998559 -2.1998559 -2.1986210 -2.1986210 -2.1983927 -2.1983927 -2.1972211 -2.1972211 -0.3684645 -0.3684645 0.0308588 0.0308588 0.1500245 0.1500245 0.2189062 0.2189062 0.2712400 0.2712400 0.2860958 0.2860958 0.3683409 0.3683409 0.3980788 0.3980788 0.4832999 0.4832999 0.6928650 0.6928650 0.7467354 0.7467354 0.9339111 0.9339111 1.0236426 1.0236426 1.2915040 1.2915040 1.3647542 1.3647542 1.3936064 1.3936064 1.5967556 1.5967556 1.6150509 1.6150509 1.6733598 1.6733598 1.7580652 1.7580652 1.8263179 1.8263179 1.8644808 1.8644808 1.9637583 1.9637583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6986.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10479.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3992.087 Mflops Seclr4(Backtransform (CPU)) : 0.010 582.179 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.36364 323 MATRIX SIZE 594 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4699044 -3.4699044 -3.4600297 -3.4600297 -3.4575516 -3.4575516 -2.9966966 -2.9966966 -2.2000092 -2.2000092 -2.1998519 -2.1998519 -2.1986379 -2.1986379 -2.1984049 -2.1984049 -2.1972523 -2.1972523 -0.3684919 -0.3684919 0.0376473 0.0376473 0.1359417 0.1359417 0.2196134 0.2196134 0.2711196 0.2711196 0.2882678 0.2882678 0.3664324 0.3664324 0.3978976 0.3978976 0.4905473 0.4905473 0.7156103 0.7156103 0.7740929 0.7740929 0.8895159 0.8895159 0.9643854 0.9643854 1.2964827 1.2964827 1.3883389 1.3883389 1.4455774 1.4455774 1.5966881 1.5966881 1.6176660 1.6176660 1.7313880 1.7313880 1.7513198 1.7513198 1.8034921 1.8034921 1.8687890 1.8687890 1.9585470 1.9585470 1.9941694 1.9941694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 6986.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3992.087 Mflops Seclr4(Backtransform (CPU)) : 0.010 582.179 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.45455 324 MATRIX SIZE 594 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4699042 -3.4699042 -3.4600294 -3.4600294 -3.4575532 -3.4575532 -2.9966966 -2.9966966 -2.2000034 -2.2000034 -2.1998440 -2.1998440 -2.1986429 -2.1986429 -2.1984114 -2.1984114 -2.1972744 -2.1972744 -0.3685083 -0.3685083 0.0425211 0.0425211 0.1270684 0.1270684 0.2199561 0.2199561 0.2710378 0.2710378 0.2894062 0.2894062 0.3654343 0.3654343 0.3978070 0.3978070 0.4943664 0.4943664 0.7348280 0.7348280 0.7994391 0.7994391 0.8609102 0.8609102 0.9212973 0.9212973 1.2984998 1.2984998 1.3911084 1.3911084 1.4991414 1.4991414 1.5910098 1.5910098 1.6173469 1.6173469 1.7255202 1.7255202 1.7791090 1.7791090 1.8067482 1.8067482 1.8613342 1.8613342 1.9535813 1.9535813 1.9842662 1.9842662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 590 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 590 128 allocate hpanel 0.6 MB dimensions 590 128 allocate spanelus 0.6 MB dimensions 590 128 allocate slen 0.6 MB dimensions 590 128 allocate x2 0.6 MB dimensions 590 128 allocate legendre 7.5 MB dimensions 590 13 128 allocate al,bl (row) 0.2 MB dimensions 590 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 590 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6845.967 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 6845.967 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3911.981 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.00000 325 MATRIX SIZE 590 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4699802 -3.4699802 -3.4599552 -3.4599552 -3.4575503 -3.4575503 -2.9966956 -2.9966956 -2.1999954 -2.1999954 -2.1998519 -2.1998519 -2.1986403 -2.1986403 -2.1983893 -2.1983893 -2.1972414 -2.1972414 -0.3667438 -0.3667438 0.0168347 0.0168347 0.1828720 0.1828720 0.2196875 0.2196875 0.2710206 0.2710206 0.2757907 0.2757907 0.3718848 0.3718848 0.3981359 0.3981359 0.4627154 0.4627154 0.6560714 0.6560714 0.7050245 0.7050245 1.0690586 1.0690586 1.1938417 1.1938417 1.2116070 1.2116070 1.2385482 1.2385482 1.3581956 1.3581956 1.5714318 1.5714318 1.5982529 1.5982529 1.6077343 1.6077343 1.8063524 1.8063524 1.8191661 1.8191661 1.8402362 1.8402362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10692.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 3564.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.09091 326 MATRIX SIZE 598 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4699833 -3.4699833 -3.4599565 -3.4599565 -3.4575504 -3.4575504 -2.9966956 -2.9966956 -2.2000105 -2.2000105 -2.1998664 -2.1998664 -2.1986678 -2.1986678 -2.1984193 -2.1984193 -2.1972278 -2.1972278 -0.3667562 -0.3667562 0.0183015 0.0183015 0.1782125 0.1782125 0.2197515 0.2197515 0.2709326 0.2709326 0.2772712 0.2772712 0.3707521 0.3707521 0.3981221 0.3981221 0.4660503 0.4660503 0.6609555 0.6609555 0.7083235 0.7083235 1.0429534 1.0429534 1.1462309 1.1462309 1.2423636 1.2423636 1.2718148 1.2718148 1.3654038 1.3654038 1.5811436 1.5811436 1.5991504 1.5991504 1.6066338 1.6066338 1.8003671 1.8003671 1.8279942 1.8279942 1.8402400 1.8402400 1.9991864 1.9991864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 7128.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 4073.280 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.18182 327 MATRIX SIZE 598 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4699836 -3.4699836 -3.4599566 -3.4599566 -3.4575505 -3.4575505 -2.9966956 -2.9966956 -2.2000106 -2.2000106 -2.1998672 -2.1998672 -2.1986560 -2.1986560 -2.1984244 -2.1984244 -2.1972279 -2.1972279 -0.3667880 -0.3667880 0.0225247 0.0225247 0.1661995 0.1661995 0.2199321 0.2199321 0.2707283 0.2707283 0.2806066 0.2806066 0.3681737 0.3681737 0.3981203 0.3981203 0.4741061 0.4741061 0.6757896 0.6757896 0.7180964 0.7180964 0.9938795 0.9938795 1.0779522 1.0779522 1.2979835 1.2979835 1.3051050 1.3051050 1.3841543 1.3841543 1.6016324 1.6016324 1.6035963 1.6035963 1.6125655 1.6125655 1.7928458 1.7928458 1.8374995 1.8374995 1.8434268 1.8434268 1.9665240 1.9665240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 586 allocate HS 2.6 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 586 128 allocate hpanel 0.6 MB dimensions 586 128 allocate spanelus 0.6 MB dimensions 586 128 allocate slen 0.6 MB dimensions 586 128 allocate x2 0.6 MB dimensions 586 128 allocate legendre 7.4 MB dimensions 586 13 128 allocate al,bl (row) 0.2 MB dimensions 586 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 586 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6707.669 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 6707.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 4471.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 549.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.27273 328 MATRIX SIZE 586 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4699831 -3.4699831 -3.4599560 -3.4599560 -3.4575500 -3.4575500 -2.9966956 -2.9966956 -2.1999938 -2.1999938 -2.1998393 -2.1998393 -2.1986190 -2.1986190 -2.1983913 -2.1983913 -2.1972312 -2.1972312 -0.3668289 -0.3668289 0.0288721 0.0288721 0.1508879 0.1508879 0.2201707 0.2201707 0.2704627 0.2704627 0.2840226 0.2840226 0.3654872 0.3654872 0.3981411 0.3981411 0.4830926 0.4830926 0.7003666 0.7003666 0.7336938 0.7336938 0.9440277 0.9440277 1.0101471 1.0101471 1.3086740 1.3086740 1.3765634 1.3765634 1.4015660 1.4015660 1.5989765 1.5989765 1.6050394 1.6050394 1.6662101 1.6662101 1.7869690 1.7869690 1.8234258 1.8234258 1.8595204 1.8595204 1.9371903 1.9371903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6986.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 10479.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3992.087 Mflops Seclr4(Backtransform (CPU)) : 0.010 564.538 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.36364 329 MATRIX SIZE 594 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4699834 -3.4699834 -3.4599563 -3.4599563 -3.4575528 -3.4575528 -2.9966956 -2.9966956 -2.1999987 -2.1999987 -2.1998447 -2.1998447 -2.1986487 -2.1986487 -2.1984061 -2.1984061 -2.1972721 -2.1972721 -0.3668675 -0.3668675 0.0359191 0.0359191 0.1364805 0.1364805 0.2203905 0.2203905 0.2702151 0.2702151 0.2865200 0.2865200 0.3634783 0.3634783 0.3981237 0.3981237 0.4900268 0.4900268 0.7320852 0.7320852 0.7532687 0.7532687 0.9004535 0.9004535 0.9489750 0.9489750 1.3130290 1.3130290 1.4109587 1.4109587 1.4469977 1.4469977 1.5923112 1.5923112 1.6083335 1.6083335 1.7335636 1.7335636 1.7829360 1.7829360 1.7914859 1.7914859 1.8701506 1.8701506 1.9158078 1.9158078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6986.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 6986.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3992.087 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.45455 330 MATRIX SIZE 594 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4699835 -3.4699835 -3.4599564 -3.4599564 -3.4575529 -3.4575529 -2.9966956 -2.9966956 -2.2000006 -2.2000006 -2.1998465 -2.1998465 -2.1986476 -2.1986476 -2.1984127 -2.1984127 -2.1972747 -2.1972747 -0.3668903 -0.3668903 0.0409881 0.0409881 0.1273464 0.1273464 0.2205220 0.2205220 0.2700678 0.2700678 0.2878044 0.2878044 0.3624418 0.3624418 0.3981192 0.3981192 0.4936567 0.4936567 0.7607422 0.7607422 0.7705977 0.7705977 0.8708891 0.8708891 0.9055733 0.9055733 1.3147171 1.3147171 1.4145248 1.4145248 1.5014903 1.5014903 1.5824032 1.5824032 1.6103788 1.6103788 1.7585954 1.7585954 1.7806667 1.7806667 1.7969310 1.7969310 1.8649341 1.8649341 1.9045544 1.9045544 1.9938017 1.9938017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 330 ===> TOTAL CPU TIME: 0.3 (INIT = 0.1 + K-POINTS = 0.2) > SUM OF WALL CLOCK TIMES: 0.3 (INIT = 0.1 + K-POINTS = 0.2) Maximum WALL clock time: 86.2518019676208 Maximum CPU time: 82.1500000000000