BaFeAs122_NM 0 B TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 9.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 3 0.00000 0.13355 0.04065 0.13355 0.00000 0.04065 0.13355 0.13355 0.00000 -3.74402 3.74402 3.74402 3.74402 -3.74402 3.74402 12.29910 12.29910 -12.29910 :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.348236E+00 -0.595264E+00 -0.202408E+00 0.113465E+00 0.160563E+00 5 5 5 1 -0.690786E-01 0.519675E+00 0.272579E+00 0.265791E+00 0.134540E+00 3 3 3 2 0.470390E+00 -0.149597E-01 -0.125379E+00 -0.336183E+00 0.252772E-01 2 2 2 3 0.475377E+00 0.231392E+00 -0.253858E+00 -0.460176E+00 0.178848E+00 0 0 0 4 0.756440E+00 0.943647E+00 -0.506685E-01 -0.274727E+00 0.332373E-02 0 0 0 5 0.858122E+00 0.149016E+01 -0.352985E-01 -0.247747E+00 0.130042E-02 0 0 0 6 0.940308E+00 0.205714E+01 -0.272566E-01 -0.229777E+00 0.666439E-03 0 0 0 7 0.101242E+01 0.265431E+01 -0.221176E-01 -0.216008E+00 0.388187E-03 0 0 0 8 0.107798E+01 0.328368E+01 -0.185127E-01 -0.204797E+00 0.244872E-03 0 0 0 9 0.113874E+01 0.394528E+01 -0.158372E-01 -0.195347E+00 0.163383E-03 0 0 0 10 0.119577E+01 0.463847E+01 -0.137731E-01 -0.187194E+00 0.113732E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.184116E+00 -0.263750E+00 0.706129E+00 -0.282133E+00 0 4 0 1 -0.259233E+00 0.276132E+00 0.968779E+00 -0.908864E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.82331 -1.41648 0.00000 LO COEFFICIENT: l,A,B,C 0 0.37143 0.00000 0.70252 LO COEFFICIENT: l,A,B,C 1 0.99571 0.25234 0.00000 LO COEFFICIENT: l,A,B,C 1 1.34267 0.00000 -0.35779 LO COEFFICIENT: l,A,B,C 2 0.85882 3.22209 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 = 36 :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.489376E+00 0.989900E-01 0.120445E+00 0.333375E+00 0.202491E-01 3 3 3 1 0.569960E+00 0.106739E+00 -0.910406E-01 -0.324219E+00 0.145508E-01 2 2 2 2 0.139315E+00 -0.156531E+00 -0.646863E+00 -0.530043E+00 0.873323E+00 0 0 0 3 0.750098E+00 0.758523E+00 -0.598678E-01 -0.293933E+00 0.448009E-02 0 0 0 4 0.860425E+00 0.129002E+01 -0.406924E-01 -0.264471E+00 0.164528E-02 0 0 0 5 0.949645E+00 0.185584E+01 -0.309627E-01 -0.244850E+00 0.813476E-03 0 0 0 6 0.102830E+01 0.246371E+01 -0.248236E-01 -0.229710E+00 0.460205E-03 0 0 0 7 0.110001E+01 0.311368E+01 -0.205627E-01 -0.217335E+00 0.283038E-03 0 0 0 8 0.116660E+01 0.380438E+01 -0.174320E-01 -0.206889E+00 0.184670E-03 0 0 0 9 0.122914E+01 0.453414E+01 -0.150399E-01 -0.197879E+00 0.126019E-03 0 0 0 10 0.128836E+01 0.530132E+01 -0.131578E-01 -0.189987E+00 0.891142E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.550382E+00 -0.817023E-01 0.997401E+00 -0.102495E-01 0 3 0 1 -0.480204E-01 0.660854E-01 0.653099E-01 -0.504622E-01 0 1 0 2 0.486690E+00 0.255107E+00 0.869326E+00 -0.461233E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86572 3.51746 0.00000 LO COEFFICIENT: l,A,B,C 0 7.69045 0.00000 -6.83802 LO COEFFICIENT: l,A,B,C 1 0.79801 4.99594 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08350 0.00000 0.99107 LO COEFFICIENT: l,A,B,C 2 0.98034 0.21114 0.00000 LO COEFFICIENT: l,A,B,C 2 1.30828 0.00000 -0.37449 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 = 52 :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.321950E+00 0.558386E+00 0.196057E+00 0.351074E+00 0.404158E-01 3 3 3 1 0.530317E+00 -0.205847E+00 -0.136127E+00 -0.366745E+00 0.188526E-01 2 2 2 2 -0.717619E+00 -0.375970E+00 0.581206E-01 0.340539E+00 0.214061E-01 1 1 1 3 0.868628E+00 0.899558E+00 -0.615593E-01 -0.319905E+00 0.343363E-02 0 0 0 4 0.101289E+01 0.164197E+01 -0.401464E-01 -0.284744E+00 0.114276E-02 0 0 0 5 0.112494E+01 0.241969E+01 -0.300583E-01 -0.262432E+00 0.543738E-03 0 0 0 6 0.122209E+01 0.324978E+01 -0.238868E-01 -0.245568E+00 0.301132E-03 0 0 0 7 0.130986E+01 0.413423E+01 -0.196783E-01 -0.231952E+00 0.182733E-03 0 0 0 8 0.139088E+01 0.507204E+01 -0.166209E-01 -0.220550E+00 0.118145E-03 0 0 0 9 0.146670E+01 0.606144E+01 -0.143029E-01 -0.210772E+00 0.801017E-04 0 0 0 10 0.153829E+01 0.710049E+01 -0.124894E-01 -0.202242E+00 0.563755E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.427236E+00 0.349336E+00 0.994220E+00 -0.215803E-01 0 3 0 2 0.693026E-01 -0.953903E-01 0.170197E+00 -0.120856E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94959 1.55935 0.00000 LO COEFFICIENT: l,A,B,C 0 3.79482 0.00000 -2.85964 LO COEFFICIENT: l,A,B,C 1 0.88178 3.43519 0.00000 LO COEFFICIENT: l,A,B,C 2 0.48431 5.97982 0.00000 LO COEFFICIENT: l,A,B,C 2 0.09460 0.00000 0.97955 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 = 0.0 R-MT= 2.5000000 2.3900000 2.1200000 FRACTIONAL VOLUME WITHIN MT= 0.0949071 0.0829225 0.0578744 ONE/UNIT CELL VOLUME= 0.145007365E-02 LATTICE CONSTANTS ARE: 7.48804 7.48804 24.59820 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.00763 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.01141 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.01141 K= 0 -1 -1 IND= 8 1. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00435 2. WAVE= -1 0 1 TAUP= 1.00000 WARPING= 0.00435 3. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.00435 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00435 5. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00435 6. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.00435 7. WAVE= 1 0 -1 TAUP= 1.00000 WARPING= 0.00435 8. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00435 K= 0 0 -4 IND= 2 1. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00877 2. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00877 K= 0 -1 -3 IND= 8 1. WAVE= 0 1 3 TAUP= 1.00000 WARPING= -0.02692 2. WAVE= -1 0 3 TAUP= 1.00000 WARPING= -0.02692 3. WAVE= 1 0 3 TAUP= 1.00000 WARPING= -0.02692 4. WAVE= 0 -1 3 TAUP= 1.00000 WARPING= -0.02692 5. WAVE= 0 1 -3 TAUP= 1.00000 WARPING= -0.02692 6. WAVE= -1 0 -3 TAUP= 1.00000 WARPING= -0.02692 7. WAVE= 1 0 -3 TAUP= 1.00000 WARPING= -0.02692 8. WAVE= 0 -1 -3 TAUP= 1.00000 WARPING= -0.02692 K= 1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00361 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00361 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00361 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00361 K= 1 -1 -2 IND= 8 1. WAVE= 1 1 2 TAUP= 1.00000 WARPING= -0.00600 2. WAVE= -1 -1 2 TAUP= 1.00000 WARPING= -0.00600 3. WAVE= -1 1 2 TAUP= 1.00000 WARPING= -0.00600 4. WAVE= 1 -1 2 TAUP= 1.00000 WARPING= -0.00600 5. WAVE= 1 1 -2 TAUP= 1.00000 WARPING= -0.00600 6. WAVE= -1 -1 -2 TAUP= 1.00000 WARPING= -0.00600 7. WAVE= -1 1 -2 TAUP= 1.00000 WARPING= -0.00600 8. WAVE= 1 -1 -2 TAUP= 1.00000 WARPING= -0.00600 K= 0 -1 -5 IND= 8 1. WAVE= 0 1 5 TAUP= 1.00000 WARPING= 0.00288 2. WAVE= -1 0 5 TAUP= 1.00000 WARPING= 0.00288 3. WAVE= 1 0 5 TAUP= 1.00000 WARPING= 0.00288 4. WAVE= 0 -1 5 TAUP= 1.00000 WARPING= 0.00288 5. WAVE= 0 1 -5 TAUP= 1.00000 WARPING= 0.00288 6. WAVE= -1 0 -5 TAUP= 1.00000 WARPING= 0.00288 7. WAVE= 1 0 -5 TAUP= 1.00000 WARPING= 0.00288 8. WAVE= 0 -1 -5 TAUP= 1.00000 WARPING= 0.00288 K= 0 0 -6 IND= 2 Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6921.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 5932.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 3691.484 Mflops Seclr4(Backtransform (CPU)) : 0.010 1502.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 940 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3515353 -3.3515353 -3.3464701 -3.3464701 -3.3436196 -3.3425228 -2.0038304 -2.0036910 -2.0036235 -2.0036235 -2.0036092 -2.0036092 -2.0029486 -2.0028825 -2.0025721 -2.0024879 -1.4593012 -0.3991796 -0.3563065 -0.3563065 -0.3072874 -0.1707667 0.2060705 0.3169426 0.3315529 0.3315529 0.3795706 0.3923966 0.3923966 0.4763457 0.4851626 0.5277320 0.5409013 0.5409013 0.5723602 0.6226005 0.7287642 0.7391592 0.7391592 0.7964492 0.8581998 0.8920856 0.9174132 0.9655935 0.9655935 0.9799085 1.1265952 1.1265952 1.1381575 1.1575190 1.1853780 1.1857889 1.1882971 1.1882971 1.2399513 1.2399513 1.2903570 1.4066700 1.4066700 1.4821829 1.5310964 1.5606409 1.5681587 1.5759451 1.5759451 1.6393172 1.9016120 1.9039686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5898.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 6319.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 3574.691 Mflops Seclr4(Backtransform (CPU)) : 0.010 1635.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.11111 0.11111 0.00000 2 MATRIX SIZE 960 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3516082 -3.3508898 -3.3471385 -3.3464147 -3.3435526 -3.3425840 -2.0038085 -2.0036984 -2.0036415 -2.0036361 -2.0036270 -2.0036100 -2.0029590 -2.0028942 -2.0025739 -2.0024839 -1.4581702 -0.3935905 -0.3748128 -0.3625278 -0.2832234 -0.1768858 0.2248078 0.3105108 0.3230433 0.3360407 0.3573960 0.3876783 0.3953413 0.4804724 0.4847551 0.5193959 0.5212951 0.5235680 0.5840820 0.6217415 0.6742283 0.7211397 0.7589972 0.8388953 0.8823811 0.9027015 0.9427633 0.9502392 0.9889147 1.0357540 1.0819431 1.0890108 1.1179936 1.1355551 1.1743824 1.1862353 1.1869561 1.2111938 1.2665104 1.2743097 1.2918328 1.3213576 1.4138403 1.5020898 1.5314513 1.5976420 1.6382328 1.6680835 1.6785591 1.7008892 1.7871981 1.8942026 1.9501115 1.9690942 1.9888395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5898.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5898.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 3686.400 Mflops Seclr4(Backtransform (CPU)) : 0.020 806.400 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.22222 0.22222 0.00000 3 MATRIX SIZE 960 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3517927 -3.3492522 -3.3488266 -3.3462738 -3.3433827 -3.3427391 -2.0037598 -2.0037013 -2.0036692 -2.0036682 -2.0036188 -2.0036180 -2.0029643 -2.0029165 -2.0025556 -2.0024734 -1.4553332 -0.3964593 -0.3801937 -0.3776379 -0.2454431 -0.1884005 0.2357004 0.2886682 0.3004199 0.3412916 0.3486417 0.3911671 0.4035745 0.4722097 0.4759276 0.4909746 0.5018759 0.5039291 0.5902092 0.6065434 0.6356823 0.6906673 0.8198992 0.8230799 0.8755255 0.9095520 0.9165597 0.9491493 1.0190228 1.0749346 1.0956045 1.1208772 1.1506901 1.1846768 1.2006041 1.2024734 1.2086881 1.2597892 1.2825925 1.2827514 1.3273516 1.3398120 1.4099708 1.4466633 1.4642260 1.6638645 1.6947400 1.7263888 1.7688384 1.7926116 1.8478326 1.8529663 1.8775747 1.9110225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 984 allocate HS 7.4 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 984 128 allocate hpanel 1.0 MB dimensions 984 128 allocate spanelus 1.0 MB dimensions 984 128 allocate slen 1.0 MB dimensions 984 128 allocate x2 1.0 MB dimensions 984 128 allocate legendre 12.5 MB dimensions 984 13 128 allocate al,bl (row) 0.3 MB dimensions 984 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 984 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6351.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5954.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3528.755 Mflops Seclr4(Backtransform (CPU)) : 0.010 1718.654 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.33333 0.33333 0.00000 4 MATRIX SIZE 984 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3520021 -3.3507406 -3.3473845 -3.3461135 -3.3431895 -3.3429157 -2.0037657 -2.0037514 -2.0036633 -2.0036535 -2.0036273 -2.0036218 -2.0029853 -2.0029535 -2.0025368 -2.0024537 -1.4521574 -0.4058768 -0.3938229 -0.3674799 -0.2172510 -0.1931866 0.2107658 0.2287535 0.3310887 0.3535795 0.3646817 0.3896077 0.4153946 0.4438603 0.4522754 0.4617310 0.4909096 0.5053950 0.5718789 0.5903820 0.6144728 0.6300911 0.8079624 0.8644749 0.8732123 0.8810451 0.9144904 0.9602969 1.1184412 1.1388681 1.1522949 1.1776686 1.1946839 1.1990165 1.2009989 1.2327920 1.2496784 1.2918091 1.3383783 1.3544220 1.3589746 1.3771257 1.3798328 1.4058696 1.4368833 1.5791492 1.7434184 1.7522178 1.7839497 1.7878403 1.8861377 1.8970344 1.9335139 1.9590080 1.9930181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 981 allocate HS 7.3 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 981 128 allocate hpanel 1.0 MB dimensions 981 128 allocate spanelus 1.0 MB dimensions 981 128 allocate slen 1.0 MB dimensions 981 128 allocate x2 1.0 MB dimensions 981 128 allocate legendre 12.5 MB dimensions 981 13 128 allocate al,bl (row) 0.3 MB dimensions 981 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 981 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6293.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 5553.389 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3496.578 Mflops Seclr4(Backtransform (CPU)) : 0.020 866.125 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.44444 0.44444 0.00000 5 MATRIX SIZE 981 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3521387 -3.3519863 -3.3461620 -3.3460083 -3.3430634 -3.3430308 -2.0038038 -2.0037733 -2.0036382 -2.0036286 -2.0036172 -2.0036142 -2.0029754 -2.0029590 -2.0025260 -2.0024295 -1.4501156 -0.4060981 -0.4038815 -0.3615592 -0.2078739 -0.1901927 0.1956276 0.2150611 0.3299623 0.3355835 0.3752200 0.4172404 0.4251220 0.4316607 0.4367526 0.4488133 0.4998894 0.5085501 0.5195356 0.5320951 0.5895427 0.6036595 0.8067776 0.8661483 0.9288629 0.9497473 0.9921518 1.0253867 1.0741400 1.1559139 1.1584411 1.1754171 1.1767612 1.1979040 1.2015548 1.2123341 1.2283497 1.2705751 1.3007786 1.3396476 1.4542427 1.4645574 1.5023433 1.5407272 1.5467750 1.6008152 1.6741107 1.6942722 1.7570502 1.7790128 1.8174605 1.8311068 1.8807257 1.9285911 1.9866315 1.9939513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4869.264 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5843.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 3541.283 Mflops Seclr4(Backtransform (CPU)) : 0.010 1602.736 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.11111 0.00000 0.11111 6 MATRIX SIZE 957 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3513926 -3.3513831 -3.3466329 -3.3466234 -3.3435852 -3.3425546 -2.0038197 -2.0036966 -2.0036386 -2.0036301 -2.0036268 -2.0036191 -2.0029559 -2.0028809 -2.0025763 -2.0024859 -1.4587326 -0.3969722 -0.3707920 -0.3554822 -0.2925561 -0.1749787 0.2172222 0.3168708 0.3239657 0.3311644 0.3782441 0.3843603 0.3902820 0.4791572 0.4844801 0.5232235 0.5289604 0.5317941 0.5828374 0.6193915 0.7098469 0.7260130 0.7282500 0.8392773 0.8629861 0.8977514 0.9322206 0.9651399 0.9840713 1.0058420 1.0802543 1.1253648 1.1318654 1.1436852 1.1605848 1.1774770 1.1857318 1.2067781 1.2537227 1.2637341 1.2979212 1.3630457 1.3726100 1.5155069 1.5685357 1.5842638 1.5924702 1.6104326 1.6494729 1.6634076 1.8132899 1.9149004 1.9630118 1.9832900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7372.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5898.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 3574.691 Mflops Seclr4(Backtransform (CPU)) : 0.010 1612.800 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.22222 0.11111 0.11111 7 MATRIX SIZE 960 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3515239 -3.3501726 -3.3478818 -3.3465224 -3.3434594 -3.3426699 -2.0037826 -2.0036912 -2.0036653 -2.0036556 -2.0036241 -2.0036141 -2.0029650 -2.0029087 -2.0025679 -2.0024799 -1.4567350 -0.3957218 -0.3865221 -0.3624163 -0.2604394 -0.1855648 0.2426876 0.2939637 0.3225366 0.3328922 0.3391283 0.3905592 0.3986272 0.4781644 0.4832829 0.5044048 0.5081710 0.5104622 0.5956945 0.6009269 0.6644849 0.7015448 0.7731687 0.8534307 0.8842873 0.9109430 0.9421320 0.9874192 1.0048742 1.0359810 1.0540426 1.0930681 1.1142872 1.1528084 1.1572951 1.1856276 1.2250506 1.2493733 1.2707508 1.2739774 1.2987809 1.3312994 1.3878616 1.5023390 1.5343334 1.6333466 1.7030484 1.7238416 1.7481673 1.7736720 1.7770420 1.8079899 1.8791107 1.9224642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 966 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 966 128 allocate hpanel 0.9 MB dimensions 966 128 allocate spanelus 0.9 MB dimensions 966 128 allocate slen 0.9 MB dimensions 966 128 allocate x2 0.9 MB dimensions 966 128 allocate legendre 12.3 MB dimensions 966 13 128 allocate al,bl (row) 0.3 MB dimensions 966 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 966 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6009.525 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6009.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3535.014 Mflops Seclr4(Backtransform (CPU)) : 0.010 1656.352 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.22222 0.11111 8 MATRIX SIZE 966 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3517318 -3.3497973 -3.3483060 -3.3463607 -3.3432666 -3.3428466 -2.0037482 -2.0037324 -2.0036725 -2.0036560 -2.0036194 -2.0036158 -2.0029689 -2.0029405 -2.0025465 -2.0024631 -1.4537232 -0.4108244 -0.3778075 -0.3729018 -0.2267204 -0.1953152 0.2229679 0.2590354 0.3187986 0.3495910 0.3546961 0.3831248 0.4143102 0.4548750 0.4652393 0.4786223 0.4924098 0.5031639 0.5838689 0.5942859 0.6390843 0.6573191 0.8002070 0.8547246 0.8745637 0.9032450 0.9158716 0.9480168 1.0522027 1.0789082 1.1442071 1.1557111 1.1648458 1.1866528 1.2006120 1.2148922 1.2414869 1.2700374 1.2955467 1.3259580 1.3511856 1.3769283 1.4027742 1.4213278 1.4278052 1.6378682 1.6847617 1.7287339 1.7948303 1.8149487 1.8411670 1.8929302 1.9354025 1.9607213 1.9676045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 978 allocate HS 7.3 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 978 128 allocate hpanel 1.0 MB dimensions 978 128 allocate spanelus 1.0 MB dimensions 978 128 allocate slen 1.0 MB dimensions 978 128 allocate x2 1.0 MB dimensions 978 128 allocate legendre 12.4 MB dimensions 978 13 128 allocate al,bl (row) 0.3 MB dimensions 978 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 978 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6236.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5846.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3464.598 Mflops Seclr4(Backtransform (CPU)) : 0.010 1697.759 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.44444 0.33333 0.11111 9 MATRIX SIZE 978 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3519144 -3.3514765 -3.3466598 -3.3462180 -3.3430973 -3.3430024 -2.0037853 -2.0037603 -2.0036451 -2.0036430 -2.0036235 -2.0036212 -2.0029708 -2.0029616 -2.0025307 -2.0024414 -1.4511264 -0.4123557 -0.3931241 -0.3640960 -0.2082431 -0.1961220 0.2123815 0.2143243 0.3354045 0.3438842 0.3675210 0.4010664 0.4184880 0.4332171 0.4441550 0.4583090 0.4929874 0.5054549 0.5486892 0.5603184 0.5994395 0.6175044 0.8162107 0.8749662 0.8854348 0.9055687 0.9453163 1.0193642 1.1205999 1.1359421 1.1607766 1.1743413 1.1797336 1.1891098 1.1926539 1.2033827 1.2518020 1.2823856 1.2857763 1.3516537 1.3699816 1.4121454 1.4659309 1.5008450 1.5399476 1.5748016 1.7029430 1.7225059 1.7556367 1.7814915 1.8325919 1.8604707 1.8777258 1.9581699 1.9953141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 968 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 968 128 allocate hpanel 0.9 MB dimensions 968 128 allocate spanelus 0.9 MB dimensions 968 128 allocate slen 0.9 MB dimensions 968 128 allocate x2 0.9 MB dimensions 968 128 allocate legendre 12.3 MB dimensions 968 13 128 allocate al,bl (row) 0.3 MB dimensions 968 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 968 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6046.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6046.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3557.017 Mflops Seclr4(Backtransform (CPU)) : 0.020 843.322 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.55556 0.44444 0.11111 10 MATRIX SIZE 968 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3521383 -3.3519866 -3.3461617 -3.3460082 -3.3430637 -3.3430301 -2.0037957 -2.0037698 -2.0036299 -2.0036225 -2.0036172 -2.0036086 -2.0029667 -2.0029619 -2.0025228 -2.0024264 -1.4501150 -0.4054710 -0.4043788 -0.3617713 -0.2052730 -0.1934737 0.1983578 0.2217655 0.3274494 0.3340510 0.3722492 0.4128300 0.4169476 0.4360785 0.4365928 0.4675867 0.4898744 0.5085657 0.5141354 0.5208604 0.5943614 0.5991596 0.8171293 0.8801868 0.9528887 0.9539649 1.0083651 1.0217478 1.0494686 1.1270257 1.1640069 1.1737222 1.1804356 1.1900301 1.1995347 1.2019155 1.2147991 1.2399776 1.3033594 1.3753939 1.4625524 1.4828382 1.5000803 1.5192116 1.6125323 1.6170255 1.6760311 1.6770225 1.7648778 1.7737051 1.7772519 1.8031531 1.9242892 1.9309623 1.9523670 1.9540094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5879.827 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5512.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3458.722 Mflops Seclr4(Backtransform (CPU)) : 0.010 1609.442 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.22222 0.00000 0.22222 11 MATRIX SIZE 959 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3509777 -3.3509439 -3.3470978 -3.3470637 -3.3434863 -3.3426459 -2.0037956 -2.0036907 -2.0036580 -2.0036419 -2.0036338 -2.0036135 -2.0029623 -2.0028983 -2.0025698 -2.0024833 -1.4572839 -0.3973735 -0.3894123 -0.3533769 -0.2650566 -0.1859063 0.2428705 0.2940828 0.3280643 0.3317293 0.3473920 0.3831384 0.3975561 0.4773408 0.4876728 0.5099930 0.5104468 0.5134283 0.5947807 0.6056706 0.6958549 0.6990166 0.7470503 0.8387692 0.8787730 0.9226493 0.9559769 0.9762819 1.0193464 1.0296241 1.0615879 1.0867673 1.1043523 1.1360714 1.1509609 1.1719909 1.2252383 1.2459671 1.2693598 1.2733480 1.2909433 1.3315857 1.3642066 1.5281403 1.5986973 1.6265659 1.6568158 1.6717580 1.6997518 1.7553171 1.7837525 1.8718661 1.8850312 1.9066540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5898.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5898.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 3574.691 Mflops Seclr4(Backtransform (CPU)) : 0.010 1635.840 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.11111 0.22222 12 MATRIX SIZE 960 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3511406 -3.3493176 -3.3487642 -3.3469342 -3.3433179 -3.3428028 -2.0037588 -2.0037144 -2.0036657 -2.0036557 -2.0036272 -2.0036171 -2.0029644 -2.0029266 -2.0025585 -2.0024715 -1.4550870 -0.4172997 -0.3780008 -0.3590699 -0.2350409 -0.1979539 0.2400082 0.2812540 0.3132225 0.3386577 0.3456786 0.3783912 0.4158954 0.4635974 0.4800534 0.4918399 0.4930826 0.4978120 0.5812512 0.6147974 0.6546627 0.6777602 0.7790091 0.8618035 0.8961628 0.9011424 0.9419512 0.9824391 1.0097230 1.0448099 1.0744023 1.1020010 1.1398776 1.1609083 1.1880433 1.1944827 1.2328826 1.2707356 1.2769661 1.2912586 1.3235742 1.3452014 1.4388198 1.4742967 1.4827491 1.6308002 1.6964881 1.7304144 1.7506914 1.8082570 1.8429939 1.8581916 1.8914006 1.9198842 1.9793024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 976 allocate HS 7.3 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 976 128 allocate hpanel 1.0 MB dimensions 976 128 allocate spanelus 1.0 MB dimensions 976 128 allocate slen 1.0 MB dimensions 976 128 allocate x2 1.0 MB dimensions 976 128 allocate legendre 12.4 MB dimensions 976 13 128 allocate al,bl (row) 0.3 MB dimensions 976 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 976 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6198.094 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6198.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3541.768 Mflops Seclr4(Backtransform (CPU)) : 0.010 1667.008 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.44444 0.22222 0.22222 13 MATRIX SIZE 976 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3513439 -3.3506723 -3.3474442 -3.3467681 -3.3431268 -3.3429811 -2.0037612 -2.0037484 -2.0036610 -2.0036583 -2.0036259 -2.0036172 -2.0029687 -2.0029536 -2.0025435 -2.0024584 -1.4526627 -0.4220995 -0.3744619 -0.3680725 -0.2117394 -0.2033493 0.2196328 0.2417019 0.3352873 0.3444138 0.3586688 0.3803221 0.4248970 0.4393880 0.4571890 0.4764587 0.4878023 0.4981407 0.5631555 0.5903289 0.6306404 0.6356779 0.7898065 0.8585787 0.8867450 0.8992802 0.9637378 1.0172034 1.0525168 1.0909153 1.1221012 1.1525562 1.1753932 1.1923976 1.1940071 1.2048775 1.2166925 1.2803449 1.2826049 1.3125341 1.3524413 1.3850568 1.4664641 1.5038002 1.5148459 1.6181268 1.6596775 1.7083312 1.7285235 1.7649334 1.8244849 1.8462374 1.9097334 1.9709285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 979 allocate HS 7.3 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 979 128 allocate hpanel 1.0 MB dimensions 979 128 allocate spanelus 1.0 MB dimensions 979 128 allocate slen 1.0 MB dimensions 979 128 allocate x2 1.0 MB dimensions 979 128 allocate legendre 12.4 MB dimensions 979 13 128 allocate al,bl (row) 0.3 MB dimensions 979 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 979 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6255.425 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 5519.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3475.236 Mflops Seclr4(Backtransform (CPU)) : 0.010 1725.194 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.55556 0.33333 0.22222 14 MATRIX SIZE 979 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3519143 -3.3514765 -3.3466597 -3.3462181 -3.3430976 -3.3430022 -2.0037871 -2.0037602 -2.0036458 -2.0036399 -2.0036331 -2.0036154 -2.0029694 -2.0029611 -2.0025367 -2.0024402 -1.4511248 -0.4120039 -0.3931209 -0.3647245 -0.2055324 -0.1995966 0.2172107 0.2272832 0.3318179 0.3398064 0.3609196 0.3931707 0.4196425 0.4324780 0.4428934 0.4718583 0.4942842 0.5035296 0.5327606 0.5427701 0.6051710 0.6101019 0.8296872 0.8873732 0.8970289 0.9512267 0.9746455 1.0185273 1.0822089 1.1283605 1.1364579 1.1521609 1.1690341 1.1894246 1.1922826 1.2003070 1.2181460 1.2545540 1.2909958 1.3423203 1.3803601 1.4461144 1.5039728 1.5285431 1.5762533 1.6401709 1.6708262 1.6938991 1.7405283 1.7681089 1.8158037 1.8344935 1.8798427 1.9192741 1.9396096 1.9965126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 963 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 963 128 allocate hpanel 0.9 MB dimensions 963 128 allocate spanelus 0.9 MB dimensions 963 128 allocate slen 0.9 MB dimensions 963 128 allocate x2 0.9 MB dimensions 963 128 allocate legendre 12.2 MB dimensions 963 13 128 allocate al,bl (row) 0.3 MB dimensions 963 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 963 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5953.709 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5581.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3502.182 Mflops Seclr4(Backtransform (CPU)) : 0.010 1622.896 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.88889 0.22222 15 MATRIX SIZE 963 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3516085 -3.3508900 -3.3471384 -3.3464146 -3.3435526 -3.3425842 -2.0038101 -2.0036997 -2.0036468 -2.0036420 -2.0036232 -2.0036164 -2.0029632 -2.0029000 -2.0025790 -2.0024939 -1.4581676 -0.3959209 -0.3738681 -0.3625314 -0.2795110 -0.1794625 0.2282428 0.3062316 0.3252497 0.3341795 0.3594157 0.3876796 0.3946066 0.4816473 0.4840593 0.5194394 0.5216442 0.5241911 0.5846810 0.6247570 0.6705894 0.7113561 0.7526793 0.8377708 0.8722700 0.9296819 0.9457023 0.9526606 0.9748147 1.0345403 1.0870261 1.0884297 1.1303624 1.1426120 1.1749319 1.1769078 1.1787117 1.2195736 1.2643460 1.2744680 1.2966911 1.3288193 1.4308864 1.4716919 1.5474946 1.5946754 1.6163845 1.6798848 1.6961491 1.6988976 1.7844440 1.8635217 1.9281207 1.9641065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5916.691 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5546.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3480.407 Mflops Seclr4(Backtransform (CPU)) : 0.010 1662.338 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.33333 0.00000 0.33333 16 MATRIX SIZE 961 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3503322 -3.3502710 -3.3477997 -3.3477383 -3.3433361 -3.3427877 -2.0037655 -2.0037091 -2.0036679 -2.0036465 -2.0036363 -2.0036094 -2.0029618 -2.0029228 -2.0025615 -2.0024772 -1.4556212 -0.4196262 -0.3807208 -0.3509509 -0.2385834 -0.1979238 0.2480261 0.2740467 0.3256614 0.3357234 0.3448246 0.3714853 0.4166914 0.4696316 0.4878235 0.4908582 0.4914141 0.4982347 0.5824060 0.6302388 0.6718231 0.6806229 0.7670103 0.8374541 0.8847456 0.9230504 0.9447880 0.9511167 1.0041120 1.0794881 1.0971304 1.1047901 1.1238794 1.1451071 1.1484340 1.1958306 1.2338482 1.2600056 1.2794180 1.2826812 1.3143082 1.3265942 1.4416994 1.4949086 1.5140609 1.6005028 1.6601142 1.6789733 1.7533845 1.8228840 1.8258886 1.8719461 1.9333822 1.9572530 1.9752056 1.9999561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 968 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 968 128 allocate hpanel 0.9 MB dimensions 968 128 allocate spanelus 0.9 MB dimensions 968 128 allocate slen 0.9 MB dimensions 968 128 allocate x2 0.9 MB dimensions 968 128 allocate legendre 12.3 MB dimensions 968 13 128 allocate al,bl (row) 0.3 MB dimensions 968 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 968 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6046.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6046.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3455.388 Mflops Seclr4(Backtransform (CPU)) : 0.010 1639.792 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.44444 0.11111 0.33333 17 MATRIX SIZE 968 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3504995 -3.3496743 -3.3484236 -3.3475957 -3.3431471 -3.3429681 -2.0037504 -2.0037408 -2.0036635 -2.0036552 -2.0036326 -2.0036140 -2.0029644 -2.0029501 -2.0025573 -2.0024647 -1.4540016 -0.4299334 -0.3716802 -0.3567347 -0.2218208 -0.2026949 0.2270883 0.2591392 0.3383142 0.3435437 0.3511399 0.3671297 0.4347870 0.4498001 0.4731974 0.4796928 0.4834879 0.4881797 0.5835677 0.6229957 0.6473343 0.6577389 0.7589603 0.8598993 0.8891216 0.9053162 0.9517166 0.9900445 1.0204992 1.0776445 1.0993863 1.1300139 1.1409280 1.1771350 1.1898215 1.2045122 1.2116979 1.2525557 1.2842687 1.2992979 1.3323806 1.4069996 1.4167117 1.4966115 1.5502140 1.6080112 1.6325264 1.6897836 1.7381494 1.7498842 1.8108346 1.8415533 1.9055285 1.9774777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 975 allocate HS 7.3 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 975 128 allocate hpanel 1.0 MB dimensions 975 128 allocate spanelus 1.0 MB dimensions 975 128 allocate slen 1.0 MB dimensions 975 128 allocate x2 1.0 MB dimensions 975 128 allocate legendre 12.4 MB dimensions 975 13 128 allocate al,bl (row) 0.3 MB dimensions 975 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 975 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5149.219 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5792.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3432.812 Mflops Seclr4(Backtransform (CPU)) : 0.010 1687.359 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.55556 0.22222 0.33333 18 MATRIX SIZE 975 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3513438 -3.3506723 -3.3474442 -3.3467684 -3.3431270 -3.3429810 -2.0037667 -2.0037401 -2.0036667 -2.0036493 -2.0036326 -2.0036130 -2.0029614 -2.0029548 -2.0025441 -2.0024557 -1.4526607 -0.4217363 -0.3744093 -0.3689345 -0.2171932 -0.1973272 0.2326909 0.2362143 0.3350525 0.3417756 0.3579501 0.3750954 0.4273553 0.4350297 0.4564138 0.4825089 0.4901184 0.4969783 0.5579302 0.5805702 0.6276221 0.6339503 0.7829970 0.8593018 0.8945387 0.9274902 0.9779261 1.0307746 1.0550547 1.0991856 1.1167142 1.1378242 1.1532096 1.1861245 1.1929322 1.1993371 1.2242210 1.2691381 1.2773336 1.3034143 1.3210460 1.4024719 1.4988683 1.5322745 1.5480062 1.6198855 1.6288610 1.6933572 1.7352024 1.7447692 1.7965366 1.8659833 1.8949259 1.9357367 1.9584062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 975 allocate HS 7.3 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 975 128 allocate hpanel 1.0 MB dimensions 975 128 allocate spanelus 1.0 MB dimensions 975 128 allocate slen 1.0 MB dimensions 975 128 allocate x2 1.0 MB dimensions 975 128 allocate legendre 12.4 MB dimensions 975 13 128 allocate al,bl (row) 0.3 MB dimensions 975 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 975 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5149.219 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5792.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3432.812 Mflops Seclr4(Backtransform (CPU)) : 0.020 855.562 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.66667 0.33333 0.33333 19 MATRIX SIZE 975 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3520020 -3.3507405 -3.3473841 -3.3461130 -3.3431897 -3.3429154 -2.0037740 -2.0037409 -2.0036628 -2.0036420 -2.0036381 -2.0036077 -2.0029648 -2.0029556 -2.0025453 -2.0024544 -1.4521531 -0.4046334 -0.3941119 -0.3693393 -0.2170663 -0.1938216 0.2287405 0.2460455 0.3255048 0.3426974 0.3518882 0.3793991 0.4200366 0.4345674 0.4487029 0.4841787 0.4899983 0.5056206 0.5488787 0.5643488 0.5982753 0.6270520 0.8244988 0.8715821 0.9005690 0.9467428 0.9823369 0.9858218 1.0947951 1.1113850 1.1135796 1.1499359 1.1772787 1.1819311 1.1840384 1.2074041 1.2166663 1.2519881 1.2876729 1.3247582 1.3594736 1.3861423 1.4351452 1.5300660 1.5568023 1.6406847 1.7029884 1.7155562 1.7748998 1.7901700 1.8099231 1.8263559 1.8838901 1.8930150 1.9627702 1.9761091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 963 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 963 128 allocate hpanel 0.9 MB dimensions 963 128 allocate spanelus 0.9 MB dimensions 963 128 allocate slen 0.9 MB dimensions 963 128 allocate x2 0.9 MB dimensions 963 128 allocate legendre 12.2 MB dimensions 963 13 128 allocate al,bl (row) 0.3 MB dimensions 963 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 963 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5953.709 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5581.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3402.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 1646.080 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.77778 0.33333 20 MATRIX SIZE 963 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3515239 -3.3501727 -3.3478818 -3.3465225 -3.3434594 -3.3426698 -2.0037854 -2.0036901 -2.0036651 -2.0036584 -2.0036268 -2.0036135 -2.0029622 -2.0029107 -2.0025690 -2.0024804 -1.4567312 -0.3960388 -0.3879975 -0.3623121 -0.2562505 -0.1877407 0.2471474 0.2886566 0.3254551 0.3320836 0.3403960 0.3877809 0.3986345 0.4753485 0.4859197 0.5062111 0.5082903 0.5110290 0.5962679 0.6052043 0.6683782 0.6834493 0.7657715 0.8442872 0.8664033 0.9086311 0.9726632 0.9754530 1.0095079 1.0388915 1.0783560 1.0969054 1.1252808 1.1541726 1.1726343 1.1877910 1.2178762 1.2476763 1.2666807 1.2771950 1.2941909 1.3457433 1.4095991 1.4560276 1.5326304 1.6076865 1.6760659 1.6998947 1.7635320 1.7802097 1.7925806 1.8340519 1.8715969 1.9422341 1.9661484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 970 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 970 128 allocate hpanel 0.9 MB dimensions 970 128 allocate spanelus 0.9 MB dimensions 970 128 allocate slen 0.9 MB dimensions 970 128 allocate x2 0.9 MB dimensions 970 128 allocate legendre 12.3 MB dimensions 970 13 128 allocate al,bl (row) 0.3 MB dimensions 970 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 970 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6084.487 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6084.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3476.850 Mflops Seclr4(Backtransform (CPU)) : 0.010 1693.620 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.44444 0.00000 0.44444 21 MATRIX SIZE 970 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3495241 -3.3494450 -3.3486447 -3.3485654 -3.3431545 -3.3429638 -2.0037585 -2.0037366 -2.0036719 -2.0036466 -2.0036406 -2.0036034 -2.0029618 -2.0029477 -2.0025570 -2.0024762 -1.4545270 -0.4327813 -0.3733536 -0.3493485 -0.2274863 -0.2001841 0.2267533 0.2640729 0.3437406 0.3439312 0.3515302 0.3582217 0.4400971 0.4657593 0.4662507 0.4737586 0.4822375 0.4895436 0.6013218 0.6359800 0.6415426 0.6895709 0.7471335 0.8235324 0.8754729 0.9275474 0.9510415 0.9821134 0.9865170 1.0828781 1.0833724 1.1379816 1.1572579 1.1772192 1.1786968 1.2073097 1.2169218 1.2490452 1.2908494 1.2913233 1.3207222 1.3669094 1.4234388 1.5003716 1.5446870 1.5899810 1.6148392 1.6775305 1.6991658 1.7613500 1.8315336 1.9109597 1.9242738 1.9690653 1.9819792 1.9927122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 972 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 972 128 allocate hpanel 0.9 MB dimensions 972 128 allocate spanelus 0.9 MB dimensions 972 128 allocate slen 0.9 MB dimensions 972 128 allocate x2 0.9 MB dimensions 972 128 allocate legendre 12.3 MB dimensions 972 13 128 allocate al,bl (row) 0.3 MB dimensions 972 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 972 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6122.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5739.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3601.294 Mflops Seclr4(Backtransform (CPU)) : 0.010 1653.372 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.55556 0.11111 0.44444 22 MATRIX SIZE 972 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3504995 -3.3496744 -3.3484237 -3.3475958 -3.3431470 -3.3429681 -2.0037574 -2.0037357 -2.0036663 -2.0036550 -2.0036327 -2.0036116 -2.0029641 -2.0029535 -2.0025558 -2.0024632 -1.4540003 -0.4296901 -0.3723282 -0.3567165 -0.2256967 -0.1977246 0.2296457 0.2532625 0.3413519 0.3450040 0.3543191 0.3621943 0.4350020 0.4485597 0.4724409 0.4796786 0.4840643 0.4903081 0.5936689 0.6133210 0.6443669 0.6598289 0.7504418 0.8661046 0.8839968 0.8911363 0.9546740 0.9919443 1.0212563 1.0712001 1.1284972 1.1466002 1.1616012 1.1754941 1.1928649 1.2037007 1.2091402 1.2345167 1.2816256 1.2948557 1.3338320 1.3912450 1.4327104 1.4988605 1.5295762 1.5987468 1.6111729 1.6854556 1.7219504 1.7753491 1.7960754 1.8778860 1.9149424 1.9578925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 976 allocate HS 7.3 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 976 128 allocate hpanel 1.0 MB dimensions 976 128 allocate spanelus 1.0 MB dimensions 976 128 allocate slen 1.0 MB dimensions 976 128 allocate x2 1.0 MB dimensions 976 128 allocate legendre 12.4 MB dimensions 976 13 128 allocate al,bl (row) 0.3 MB dimensions 976 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 976 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6198.094 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6198.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3541.768 Mflops Seclr4(Backtransform (CPU)) : 0.010 1690.822 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.66667 0.22222 0.44444 23 MATRIX SIZE 976 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3517318 -3.3497973 -3.3483062 -3.3463605 -3.3432670 -3.3428467 -2.0037645 -2.0037208 -2.0036789 -2.0036540 -2.0036432 -2.0036096 -2.0029687 -2.0029402 -2.0025590 -2.0024652 -1.4537182 -0.4098355 -0.3778609 -0.3752561 -0.2277631 -0.1925111 0.2384174 0.2614799 0.3182510 0.3407820 0.3538137 0.3731784 0.4165316 0.4470561 0.4626975 0.4922583 0.4933813 0.5029309 0.5754784 0.5894550 0.6234821 0.6464856 0.7801997 0.8466693 0.8947073 0.9421846 0.9513125 0.9989690 1.0302369 1.0949434 1.1376595 1.1501636 1.1582800 1.1733291 1.1905865 1.2046270 1.2344472 1.2633933 1.2773098 1.2929257 1.3110279 1.3724130 1.4137286 1.4831422 1.5024968 1.6141653 1.6925288 1.7219472 1.7794014 1.7912139 1.8324593 1.8527790 1.9013474 1.9072323 1.9361373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 965 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 965 128 allocate hpanel 0.9 MB dimensions 965 128 allocate spanelus 0.9 MB dimensions 965 128 allocate slen 0.9 MB dimensions 965 128 allocate x2 0.9 MB dimensions 965 128 allocate legendre 12.3 MB dimensions 965 13 128 allocate al,bl (row) 0.3 MB dimensions 965 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 965 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5990.881 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5990.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3423.360 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.66667 0.44444 24 MATRIX SIZE 965 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3511405 -3.3493177 -3.3487644 -3.3469343 -3.3433181 -3.3428026 -2.0037645 -2.0037075 -2.0036754 -2.0036580 -2.0036306 -2.0036118 -2.0029650 -2.0029283 -2.0025601 -2.0024690 -1.4550837 -0.4167024 -0.3798668 -0.3590002 -0.2355620 -0.1951136 0.2452445 0.2680061 0.3237706 0.3364692 0.3485105 0.3740459 0.4157896 0.4609602 0.4797618 0.4922213 0.4972609 0.4988144 0.5910026 0.6104898 0.6526813 0.6707011 0.7643757 0.8524382 0.8847618 0.8915274 0.9404548 0.9901818 1.0259791 1.0548838 1.0996608 1.1169962 1.1522700 1.1700063 1.1899909 1.2047338 1.2324353 1.2597530 1.2762153 1.2908487 1.3201201 1.3688771 1.4224478 1.4457529 1.4651097 1.5850945 1.6826985 1.7107695 1.7536386 1.8161501 1.8561222 1.8860100 1.8995955 1.9328337 1.9657214 1.9940170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 965 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 965 128 allocate hpanel 0.9 MB dimensions 965 128 allocate spanelus 0.9 MB dimensions 965 128 allocate slen 0.9 MB dimensions 965 128 allocate x2 0.9 MB dimensions 965 128 allocate legendre 12.3 MB dimensions 965 13 128 allocate al,bl (row) 0.3 MB dimensions 965 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 965 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5990.881 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5990.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3423.360 Mflops Seclr4(Backtransform (CPU)) : 0.010 1676.205 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.22222 0.77778 0.44444 25 MATRIX SIZE 965 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3517926 -3.3492522 -3.3488265 -3.3462737 -3.3433827 -3.3427390 -2.0037664 -2.0036852 -2.0036791 -2.0036662 -2.0036329 -2.0036092 -2.0029598 -2.0029240 -2.0025637 -2.0024672 -1.4553273 -0.3955995 -0.3830379 -0.3777180 -0.2414040 -0.1899227 0.2460835 0.2949024 0.2963452 0.3407457 0.3431295 0.3828795 0.4049359 0.4675184 0.4722911 0.5009883 0.5019782 0.5041800 0.5903761 0.6045972 0.6424091 0.6580697 0.7943701 0.8025634 0.8957717 0.9254745 0.9467622 0.9815683 1.0530406 1.0745080 1.0864413 1.0998379 1.1666846 1.1757488 1.1846898 1.2096739 1.2162707 1.2664632 1.2694618 1.2746342 1.3137474 1.3583915 1.3752710 1.4747614 1.4836969 1.6359073 1.6721317 1.7145862 1.7772218 1.7840808 1.8175580 1.8757288 1.8906897 1.9329612 1.9401145 1.9739066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5898.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5898.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 3686.400 Mflops Seclr4(Backtransform (CPU)) : 0.020 817.920 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.22222 0.22222 0.22222 26 MATRIX SIZE 960 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3517927 -3.3492522 -3.3488265 -3.3462737 -3.3433827 -3.3427391 -2.0037621 -2.0036956 -2.0036749 -2.0036692 -2.0036208 -2.0036148 -2.0029589 -2.0029167 -2.0025550 -2.0024698 -1.4553315 -0.3962527 -0.3809687 -0.3776605 -0.2443167 -0.1888089 0.2385195 0.2903029 0.2993227 0.3410305 0.3472124 0.3887831 0.4040894 0.4722360 0.4733704 0.4936751 0.5019080 0.5039932 0.5901642 0.6061053 0.6402357 0.6775213 0.8110819 0.8197753 0.8810518 0.9154924 0.9212281 0.9578362 1.0320276 1.0757643 1.0970784 1.1096818 1.1537060 1.1848422 1.1872630 1.2115572 1.2123355 1.2625723 1.2790761 1.2803231 1.3291452 1.3353938 1.4196955 1.4334411 1.4692384 1.6541175 1.6899380 1.7256751 1.7738894 1.7918953 1.8412067 1.8642218 1.8906021 1.9056398 1.9831171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 981 allocate HS 7.3 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 981 128 allocate hpanel 1.0 MB dimensions 981 128 allocate spanelus 1.0 MB dimensions 981 128 allocate slen 1.0 MB dimensions 981 128 allocate x2 1.0 MB dimensions 981 128 allocate legendre 12.5 MB dimensions 981 13 128 allocate al,bl (row) 0.3 MB dimensions 981 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 981 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6293.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 5553.389 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3402.076 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.33333 0.33333 0.22222 27 MATRIX SIZE 981 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3520021 -3.3507406 -3.3473844 -3.3461134 -3.3431896 -3.3429155 -2.0037613 -2.0037565 -2.0036641 -2.0036505 -2.0036304 -2.0036155 -2.0029775 -2.0029548 -2.0025392 -2.0024506 -1.4521568 -0.4056932 -0.3938680 -0.3677575 -0.2172250 -0.1932903 0.2134634 0.2310750 0.3303694 0.3524554 0.3616050 0.3885200 0.4160360 0.4446491 0.4492214 0.4653648 0.4907976 0.5054187 0.5669636 0.5927604 0.6049495 0.6311001 0.8196334 0.8546915 0.8780855 0.8852955 0.9251975 0.9661547 1.1173599 1.1381162 1.1534245 1.1782968 1.1800351 1.1966083 1.1983268 1.2374519 1.2383994 1.2916022 1.3313366 1.3471185 1.3489969 1.3620407 1.3783255 1.4477863 1.4491480 1.6027367 1.7304596 1.7506277 1.7557167 1.8172262 1.8703995 1.9007183 1.9258831 1.9539910 1.9881175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 973 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 973 128 allocate hpanel 1.0 MB dimensions 973 128 allocate spanelus 1.0 MB dimensions 973 128 allocate slen 1.0 MB dimensions 973 128 allocate x2 1.0 MB dimensions 973 128 allocate legendre 12.4 MB dimensions 973 13 128 allocate al,bl (row) 0.3 MB dimensions 973 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 973 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6141.115 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5757.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3411.731 Mflops Seclr4(Backtransform (CPU)) : 0.010 1680.444 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.44444 0.44444 0.22222 28 MATRIX SIZE 973 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3521386 -3.3519864 -3.3461616 -3.3460081 -3.3430635 -3.3430306 -2.0037959 -2.0037753 -2.0036303 -2.0036287 -2.0036158 -2.0036089 -2.0029742 -2.0029614 -2.0025248 -2.0024272 -1.4501156 -0.4060233 -0.4039416 -0.3615842 -0.2075813 -0.1905718 0.1981900 0.2127611 0.3288199 0.3409712 0.3705263 0.4164756 0.4267971 0.4278833 0.4381730 0.4519157 0.4991554 0.5085496 0.5189652 0.5284894 0.5913954 0.6031874 0.8183504 0.8745503 0.8938252 0.9665929 0.9890080 1.0247065 1.0830656 1.1553409 1.1677993 1.1754414 1.1764666 1.1956576 1.2016967 1.2094180 1.2297567 1.2385609 1.3355851 1.3484335 1.4166449 1.4589066 1.5029666 1.5203390 1.5962649 1.6011272 1.6745342 1.6954863 1.7669526 1.7763206 1.8240109 1.8247555 1.8825461 1.9337891 1.9400061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7190.012 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5752.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 3710.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1586.032 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 1.00000 1.00000 0.22222 29 MATRIX SIZE 952 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3515354 -3.3515354 -3.3464700 -3.3464700 -3.3436198 -3.3425232 -2.0038296 -2.0036880 -2.0036366 -2.0036366 -2.0036120 -2.0036120 -2.0029483 -2.0028839 -2.0025882 -2.0025087 -1.4592983 -0.4017631 -0.3563027 -0.3563027 -0.3017000 -0.1745346 0.2105972 0.3143471 0.3303328 0.3303328 0.3795776 0.3936916 0.3936916 0.4779274 0.4835092 0.5277630 0.5423381 0.5423381 0.5723600 0.6262600 0.6979107 0.7366900 0.7366900 0.8061163 0.8697305 0.8927296 0.9335682 0.9675148 0.9675148 0.9796290 1.1143134 1.1202354 1.1202354 1.1576811 1.1820269 1.1820269 1.1831234 1.2046017 1.2458490 1.2458490 1.3003762 1.4221156 1.4221156 1.4476431 1.5541020 1.5622650 1.5761139 1.5810605 1.5810605 1.6522996 1.8355408 1.9511283 1.9511283 1.9659603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 973 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 973 128 allocate hpanel 1.0 MB dimensions 973 128 allocate spanelus 1.0 MB dimensions 973 128 allocate slen 1.0 MB dimensions 973 128 allocate x2 1.0 MB dimensions 973 128 allocate legendre 12.4 MB dimensions 973 13 128 allocate al,bl (row) 0.3 MB dimensions 973 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 973 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6141.115 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5757.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3612.421 Mflops Seclr4(Backtransform (CPU)) : 0.010 1680.444 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.33333 0.22222 0.33333 30 MATRIX SIZE 973 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3517318 -3.3497974 -3.3483062 -3.3463606 -3.3432668 -3.3428468 -2.0037554 -2.0037306 -2.0036771 -2.0036569 -2.0036300 -2.0036144 -2.0029694 -2.0029421 -2.0025513 -2.0024629 -1.4537212 -0.4104528 -0.3778348 -0.3738041 -0.2271859 -0.1941579 0.2287304 0.2601703 0.3182498 0.3451888 0.3551906 0.3796111 0.4152127 0.4523329 0.4632533 0.4844856 0.4924038 0.5030140 0.5801969 0.5946825 0.6402616 0.6424122 0.7972515 0.8554989 0.8664039 0.9203959 0.9353803 0.9632995 1.0415148 1.0957368 1.1397481 1.1534732 1.1609557 1.1888839 1.1955175 1.2072776 1.2418501 1.2700378 1.2889461 1.3063144 1.3289287 1.3868225 1.3958642 1.4384628 1.4555859 1.6447072 1.6828035 1.7291221 1.7882758 1.7981845 1.8557810 1.8881072 1.9171360 1.9349173 1.9542022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 976 allocate HS 7.3 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 976 128 allocate hpanel 1.0 MB dimensions 976 128 allocate spanelus 1.0 MB dimensions 976 128 allocate slen 1.0 MB dimensions 976 128 allocate x2 1.0 MB dimensions 976 128 allocate legendre 12.4 MB dimensions 976 13 128 allocate al,bl (row) 0.3 MB dimensions 976 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 976 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5165.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6198.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3541.768 Mflops Seclr4(Backtransform (CPU)) : 0.010 1714.637 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.44444 0.33333 0.33333 31 MATRIX SIZE 976 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3519144 -3.3514765 -3.3466596 -3.3462181 -3.3430974 -3.3430021 -2.0037800 -2.0037680 -2.0036448 -2.0036397 -2.0036216 -2.0036165 -2.0029689 -2.0029624 -2.0025305 -2.0024425 -1.4511260 -0.4122660 -0.3931280 -0.3642497 -0.2076826 -0.1968913 0.2134275 0.2178814 0.3336122 0.3450818 0.3627991 0.3999485 0.4189595 0.4335419 0.4432088 0.4628820 0.4924915 0.5051472 0.5418313 0.5570252 0.6019914 0.6173699 0.8306634 0.8541971 0.8784925 0.9328163 0.9675931 1.0075256 1.1057258 1.1355765 1.1579748 1.1622324 1.1738945 1.1894551 1.1969795 1.2101688 1.2517210 1.2766253 1.3062925 1.3366599 1.3522433 1.4298530 1.4532484 1.5056031 1.5432408 1.6105697 1.6862224 1.7273305 1.7507364 1.8042939 1.8248403 1.8646492 1.8756848 1.9326740 1.9846980 1.9919124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 977 allocate HS 7.3 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 977 128 allocate hpanel 1.0 MB dimensions 977 128 allocate spanelus 1.0 MB dimensions 977 128 allocate slen 1.0 MB dimensions 977 128 allocate x2 1.0 MB dimensions 977 128 allocate legendre 12.4 MB dimensions 977 13 128 allocate al,bl (row) 0.3 MB dimensions 977 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 977 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6217.166 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 5485.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3453.981 Mflops Seclr4(Backtransform (CPU)) : 0.010 1718.152 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.55556 0.44444 0.33333 32 MATRIX SIZE 977 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3521386 -3.3519864 -3.3461618 -3.3460084 -3.3430636 -3.3430306 -2.0037984 -2.0037815 -2.0036306 -2.0036277 -2.0036191 -2.0036096 -2.0029686 -2.0029621 -2.0025232 -2.0024344 -1.4501151 -0.4056146 -0.4042664 -0.3617222 -0.2059072 -0.1926929 0.2017451 0.2145508 0.3280827 0.3443409 0.3635334 0.4139412 0.4191623 0.4339461 0.4373031 0.4641259 0.4928884 0.5085527 0.5163169 0.5193646 0.5977406 0.5978063 0.8284162 0.8916434 0.9111754 0.9274705 1.0169164 1.0218538 1.0885387 1.1421120 1.1685393 1.1706109 1.1753110 1.1824103 1.1978097 1.2017666 1.2185540 1.2346292 1.3245653 1.3946344 1.4280694 1.4282133 1.5042215 1.5208387 1.6060951 1.6525275 1.6717101 1.6929931 1.7743552 1.7827829 1.7913773 1.7941724 1.8929863 1.9127846 1.9706068 1.9729311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5898.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5898.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 3686.400 Mflops Seclr4(Backtransform (CPU)) : 0.020 829.440 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.88889 0.33333 33 MATRIX SIZE 960 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3513926 -3.3513831 -3.3466330 -3.3466232 -3.3435852 -3.3425547 -2.0038194 -2.0036960 -2.0036527 -2.0036433 -2.0036218 -2.0036131 -2.0029551 -2.0028811 -2.0025879 -2.0024982 -1.4587274 -0.4012741 -0.3697416 -0.3554757 -0.2840452 -0.1810864 0.2246173 0.3076432 0.3274879 0.3294635 0.3792944 0.3840941 0.3920596 0.4801436 0.4847023 0.5232990 0.5303148 0.5333543 0.5841009 0.6250147 0.6738800 0.7247009 0.7285595 0.8374514 0.8583194 0.9204975 0.9487426 0.9514502 0.9943550 1.0048106 1.0790767 1.1117479 1.1270344 1.1499465 1.1527231 1.1795511 1.1859625 1.2248274 1.2572611 1.2622612 1.3138449 1.3818242 1.3929562 1.4632161 1.5538295 1.6049464 1.6163462 1.6288065 1.6504731 1.6905110 1.7789994 1.8699549 1.8912591 1.9703718 1.9939418 1.9988334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 977 allocate HS 7.3 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 977 128 allocate hpanel 1.0 MB dimensions 977 128 allocate spanelus 1.0 MB dimensions 977 128 allocate slen 1.0 MB dimensions 977 128 allocate x2 1.0 MB dimensions 977 128 allocate legendre 12.4 MB dimensions 977 13 128 allocate al,bl (row) 0.3 MB dimensions 977 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 977 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5180.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5828.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3453.981 Mflops Seclr4(Backtransform (CPU)) : 0.010 1694.289 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.44444 0.22222 0.44444 34 MATRIX SIZE 977 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3513439 -3.3506723 -3.3474443 -3.3467683 -3.3431270 -3.3429810 -2.0037602 -2.0037518 -2.0036653 -2.0036554 -2.0036288 -2.0036207 -2.0029662 -2.0029543 -2.0025467 -2.0024542 -1.4526618 -0.4219360 -0.3744423 -0.3684557 -0.2149692 -0.1998655 0.2266071 0.2380862 0.3344521 0.3420685 0.3598511 0.3783217 0.4258140 0.4376897 0.4565934 0.4803957 0.4878932 0.4975674 0.5621656 0.5848131 0.6285645 0.6344242 0.7953633 0.8516757 0.8760772 0.9185206 0.9798714 1.0203264 1.0476985 1.0982747 1.1320624 1.1426398 1.1558988 1.1924565 1.1983680 1.2078377 1.2241553 1.2660139 1.2782117 1.3044095 1.3363673 1.3903061 1.4963658 1.5043520 1.5173133 1.6291829 1.6421553 1.7091983 1.7407873 1.7656860 1.7993305 1.8536523 1.8901374 1.9713866 1.9922026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 974 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 974 128 allocate hpanel 1.0 MB dimensions 974 128 allocate spanelus 1.0 MB dimensions 974 128 allocate slen 1.0 MB dimensions 974 128 allocate x2 1.0 MB dimensions 974 128 allocate legendre 12.4 MB dimensions 974 13 128 allocate al,bl (row) 0.3 MB dimensions 974 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 974 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6160.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5775.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3520.040 Mflops Seclr4(Backtransform (CPU)) : 0.010 1707.617 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.55556 0.33333 0.44444 35 MATRIX SIZE 974 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3519144 -3.3514764 -3.3466597 -3.3462180 -3.3430972 -3.3430021 -2.0037783 -2.0037672 -2.0036425 -2.0036380 -2.0036257 -2.0036118 -2.0029672 -2.0029636 -2.0025309 -2.0024443 -1.4511253 -0.4121271 -0.3931277 -0.3644962 -0.2066829 -0.1981947 0.2155115 0.2228097 0.3322914 0.3442225 0.3588238 0.3973331 0.4193739 0.4335847 0.4423611 0.4687188 0.4923755 0.5045131 0.5351486 0.5506280 0.6041010 0.6146976 0.8373906 0.8588282 0.8796646 0.9646433 0.9840386 0.9879566 1.0940519 1.1260783 1.1484423 1.1596224 1.1717977 1.1895152 1.1969358 1.2064559 1.2515111 1.2539791 1.3007091 1.3425009 1.3526857 1.4459865 1.4669628 1.5119533 1.5530584 1.6444076 1.6712664 1.7279664 1.7470317 1.7919989 1.8127431 1.8475262 1.8816020 1.9174244 1.9623254 1.9960742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5788.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 6201.790 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 3617.711 Mflops Seclr4(Backtransform (CPU)) : 0.010 1615.456 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.77778 0.44444 36 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3509778 -3.3509439 -3.3470975 -3.3470636 -3.3434861 -3.3426459 -2.0037955 -2.0036872 -2.0036670 -2.0036387 -2.0036363 -2.0036037 -2.0029597 -2.0028974 -2.0025780 -2.0024867 -1.4572784 -0.3983494 -0.3911157 -0.3533703 -0.2579962 -0.1898140 0.2479980 0.2847320 0.3309622 0.3326830 0.3482499 0.3832500 0.3971343 0.4744042 0.4923623 0.5103654 0.5125639 0.5144361 0.6011492 0.6072520 0.6718449 0.7059316 0.7421614 0.8225253 0.8792747 0.9064144 0.9272498 0.9651509 1.0241466 1.0566328 1.0816846 1.1243347 1.1286725 1.1558294 1.1641545 1.1735212 1.2072754 1.2467675 1.2642065 1.2717570 1.3093363 1.3491888 1.3793694 1.4648864 1.5608014 1.5871198 1.6550614 1.6657646 1.7039198 1.7473833 1.8244038 1.8555995 1.8878476 1.9272489 1.9752661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 965 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 965 128 allocate hpanel 0.9 MB dimensions 965 128 allocate spanelus 0.9 MB dimensions 965 128 allocate slen 0.9 MB dimensions 965 128 allocate x2 0.9 MB dimensions 965 128 allocate legendre 12.3 MB dimensions 965 13 128 allocate al,bl (row) 0.3 MB dimensions 965 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 965 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5990.881 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5616.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3423.360 Mflops Seclr4(Backtransform (CPU)) : 0.010 1652.924 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.88889 0.44444 37 MATRIX SIZE 965 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3516084 -3.3508901 -3.3471385 -3.3464147 -3.3435527 -3.3425842 -2.0038084 -2.0036996 -2.0036576 -2.0036527 -2.0036249 -2.0036080 -2.0029625 -2.0028995 -2.0025881 -2.0024949 -1.4581612 -0.4008174 -0.3722855 -0.3625405 -0.2694951 -0.1867763 0.2375292 0.2976794 0.3282017 0.3304848 0.3634863 0.3876548 0.3929545 0.4823442 0.4852710 0.5195389 0.5226057 0.5262560 0.5863527 0.6333026 0.6442093 0.7090675 0.7360099 0.8317444 0.8771301 0.9385184 0.9535068 0.9602398 0.9677619 1.0374955 1.0758654 1.1051056 1.1536894 1.1555402 1.1575242 1.1729223 1.1769564 1.2321006 1.2590813 1.2741760 1.3129778 1.3513010 1.4257135 1.4745346 1.5444103 1.5949188 1.5986681 1.6540997 1.7168658 1.7348153 1.7743993 1.8365652 1.8696779 1.9146984 1.9448976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 976 allocate HS 7.3 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 976 128 allocate hpanel 1.0 MB dimensions 976 128 allocate spanelus 1.0 MB dimensions 976 128 allocate slen 1.0 MB dimensions 976 128 allocate x2 1.0 MB dimensions 976 128 allocate legendre 12.4 MB dimensions 976 13 128 allocate al,bl (row) 0.3 MB dimensions 976 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 976 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5165.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6198.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3541.768 Mflops Seclr4(Backtransform (CPU)) : 0.010 1714.637 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.66667 0.33333 0.55556 38 MATRIX SIZE 976 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3520019 -3.3507406 -3.3473840 -3.3461134 -3.3431897 -3.3429154 -2.0037661 -2.0037560 -2.0036630 -2.0036463 -2.0036300 -2.0036105 -2.0029662 -2.0029564 -2.0025416 -2.0024547 -1.4521551 -0.4052118 -0.3939822 -0.3684802 -0.2171546 -0.1935449 0.2204691 0.2374817 0.3283418 0.3507083 0.3533327 0.3853123 0.4176685 0.4424264 0.4465817 0.4737370 0.4904672 0.5054950 0.5574920 0.5853393 0.5961202 0.6299217 0.8324429 0.8608811 0.8740656 0.9090265 0.9504256 0.9782423 1.1121720 1.1324510 1.1431941 1.1574677 1.1797481 1.1878327 1.1914307 1.2219893 1.2448533 1.2668053 1.2906652 1.3352163 1.3567155 1.3820262 1.3863093 1.4807458 1.5042747 1.6472102 1.6954399 1.7427157 1.7607950 1.8242709 1.8260070 1.8794870 1.8892668 1.9407972 1.9813911 1.9902836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 970 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 970 128 allocate hpanel 0.9 MB dimensions 970 128 allocate spanelus 0.9 MB dimensions 970 128 allocate slen 0.9 MB dimensions 970 128 allocate x2 0.9 MB dimensions 970 128 allocate legendre 12.3 MB dimensions 970 13 128 allocate al,bl (row) 0.3 MB dimensions 970 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 970 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6084.487 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5704.206 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3579.110 Mflops Seclr4(Backtransform (CPU)) : 0.010 1670.097 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.66667 0.55556 39 MATRIX SIZE 970 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3503324 -3.3502710 -3.3477999 -3.3477384 -3.3433362 -3.3427877 -2.0037713 -2.0037074 -2.0036785 -2.0036454 -2.0036432 -2.0036069 -2.0029617 -2.0029265 -2.0025685 -2.0024746 -1.4556172 -0.4188542 -0.3831136 -0.3509465 -0.2388033 -0.1943480 0.2493966 0.2606420 0.3365426 0.3368027 0.3456137 0.3698110 0.4160155 0.4666685 0.4877589 0.4915685 0.4918400 0.5038336 0.6008389 0.6264509 0.6510841 0.6985653 0.7441267 0.8250083 0.8779311 0.9014552 0.9256154 0.9272902 1.0219558 1.1094200 1.1290386 1.1291096 1.1539818 1.1721101 1.1779032 1.1953963 1.2322882 1.2465811 1.2846512 1.2858092 1.3243883 1.3331465 1.4274431 1.4529685 1.4713309 1.5365499 1.6181372 1.6655447 1.7554089 1.8180196 1.8631217 1.8948265 1.9624250 1.9694633 1.9963274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 965 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 965 128 allocate hpanel 0.9 MB dimensions 965 128 allocate spanelus 0.9 MB dimensions 965 128 allocate slen 0.9 MB dimensions 965 128 allocate x2 0.9 MB dimensions 965 128 allocate legendre 12.3 MB dimensions 965 13 128 allocate al,bl (row) 0.3 MB dimensions 965 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 965 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5990.881 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5616.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3524.048 Mflops Seclr4(Backtransform (CPU)) : 0.010 1676.205 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.77778 0.55556 40 MATRIX SIZE 965 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3515238 -3.3501727 -3.3478818 -3.3465225 -3.3434594 -3.3426698 -2.0037862 -2.0036896 -2.0036735 -2.0036595 -2.0036343 -2.0036075 -2.0029606 -2.0029098 -2.0025794 -2.0024812 -1.4567253 -0.3966235 -0.3900165 -0.3621866 -0.2493886 -0.1916196 0.2545048 0.2812315 0.3281130 0.3330730 0.3412469 0.3836733 0.3985647 0.4727456 0.4872094 0.5084358 0.5090595 0.5146809 0.5975199 0.6074687 0.6499087 0.6885384 0.7486294 0.8263136 0.8645904 0.9062999 0.9611190 0.9872469 1.0243968 1.0458856 1.1059671 1.1130289 1.1440266 1.1610389 1.1862529 1.1897373 1.2066874 1.2467505 1.2553366 1.2809998 1.2950973 1.3744127 1.4047838 1.4472041 1.5091052 1.5822333 1.6514463 1.6788895 1.7267740 1.7832062 1.7972330 1.8524408 1.8817604 1.9315347 1.9607155 1.9900556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 970 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 970 128 allocate hpanel 0.9 MB dimensions 970 128 allocate spanelus 0.9 MB dimensions 970 128 allocate slen 0.9 MB dimensions 970 128 allocate x2 0.9 MB dimensions 970 128 allocate legendre 12.3 MB dimensions 970 13 128 allocate al,bl (row) 0.3 MB dimensions 970 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 970 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6084.487 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5704.206 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3476.850 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.55556 0.66667 41 MATRIX SIZE 970 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3495242 -3.3494451 -3.3486446 -3.3485654 -3.3431542 -3.3429640 -2.0037619 -2.0037361 -2.0036708 -2.0036467 -2.0036427 -2.0036068 -2.0029631 -2.0029518 -2.0025638 -2.0024693 -1.4545256 -0.4325035 -0.3741176 -0.3493471 -0.2306856 -0.1955192 0.2249075 0.2608370 0.3457453 0.3489915 0.3514907 0.3558324 0.4394960 0.4644999 0.4663198 0.4744781 0.4799185 0.4940269 0.6144196 0.6327159 0.6331125 0.6997828 0.7316434 0.8161689 0.8705962 0.9198158 0.9309711 0.9846528 0.9993004 1.0951241 1.1032689 1.1418021 1.1704770 1.1811738 1.1817274 1.2074846 1.2221585 1.2579627 1.2913816 1.3045502 1.3299467 1.3349161 1.4127643 1.5055483 1.5237308 1.5668103 1.5959561 1.6739781 1.6825907 1.7929005 1.7979155 1.9071199 1.9452383 1.9827138 1.9879645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 973 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 973 128 allocate hpanel 1.0 MB dimensions 973 128 allocate spanelus 1.0 MB dimensions 973 128 allocate slen 1.0 MB dimensions 973 128 allocate x2 1.0 MB dimensions 973 128 allocate legendre 12.4 MB dimensions 973 13 128 allocate al,bl (row) 0.3 MB dimensions 973 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 973 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6141.115 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5757.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3411.731 Mflops Seclr4(Backtransform (CPU)) : 0.010 1704.112 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.66667 0.66667 42 MATRIX SIZE 973 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3511405 -3.3493179 -3.3487643 -3.3469344 -3.3433181 -3.3428027 -2.0037723 -2.0037060 -2.0036803 -2.0036585 -2.0036429 -2.0036091 -2.0029629 -2.0029311 -2.0025657 -2.0024728 -1.4550799 -0.4159257 -0.3820725 -0.3589347 -0.2359001 -0.1921345 0.2506887 0.2582916 0.3314091 0.3358932 0.3501536 0.3687675 0.4156431 0.4581027 0.4789487 0.4924503 0.4981528 0.5055638 0.5930554 0.6120658 0.6449909 0.6753496 0.7374656 0.8461541 0.8806077 0.8897096 0.9332556 0.9843799 1.0488649 1.0738914 1.1319035 1.1387677 1.1599996 1.1822867 1.1849791 1.2067609 1.2373771 1.2423868 1.2714089 1.2873229 1.3132958 1.3869723 1.4038926 1.4548974 1.4632721 1.5464480 1.6358018 1.6755527 1.7403749 1.8178273 1.8646213 1.8959238 1.9140676 1.9291012 1.9659394 1.9964870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 973 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 973 128 allocate hpanel 1.0 MB dimensions 973 128 allocate spanelus 1.0 MB dimensions 973 128 allocate slen 1.0 MB dimensions 973 128 allocate x2 1.0 MB dimensions 973 128 allocate legendre 12.4 MB dimensions 973 13 128 allocate al,bl (row) 0.3 MB dimensions 973 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 973 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5117.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5757.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3411.731 Mflops Seclr4(Backtransform (CPU)) : 0.010 1680.444 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.22222 0.77778 0.66667 43 MATRIX SIZE 973 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3517926 -3.3492523 -3.3488267 -3.3462735 -3.3433826 -3.3427392 -2.0037724 -2.0036863 -2.0036863 -2.0036673 -2.0036463 -2.0036003 -2.0029593 -2.0029285 -2.0025713 -2.0024751 -1.4553226 -0.3944586 -0.3857514 -0.3777833 -0.2379543 -0.1913573 0.2556205 0.2926851 0.3014385 0.3371739 0.3410082 0.3757918 0.4055365 0.4614865 0.4723308 0.5020414 0.5044365 0.5114081 0.5915078 0.6018621 0.6128718 0.6727019 0.7778053 0.7802074 0.9048041 0.9606269 0.9763930 1.0005219 1.0612246 1.0662891 1.0752932 1.1043325 1.1747790 1.1755882 1.1816869 1.1912474 1.2168310 1.2514907 1.2698356 1.2768644 1.3013428 1.3342804 1.4005327 1.4914492 1.5453747 1.6222709 1.6390420 1.6960105 1.7487674 1.7686456 1.7870564 1.8093551 1.9126564 1.9411952 1.9499603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 975 allocate HS 7.3 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 975 128 allocate hpanel 1.0 MB dimensions 975 128 allocate spanelus 1.0 MB dimensions 975 128 allocate slen 1.0 MB dimensions 975 128 allocate x2 1.0 MB dimensions 975 128 allocate legendre 12.4 MB dimensions 975 13 128 allocate al,bl (row) 0.3 MB dimensions 975 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 975 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6179.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5792.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3340.034 Mflops Seclr4(Backtransform (CPU)) : 0.010 1663.594 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.44444 0.77778 44 MATRIX SIZE 975 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3495244 -3.3494451 -3.3486449 -3.3485655 -3.3431544 -3.3429639 -2.0037495 -2.0037441 -2.0036680 -2.0036583 -2.0036375 -2.0036150 -2.0029644 -2.0029501 -2.0025636 -2.0024715 -1.4545282 -0.4330002 -0.3727507 -0.3493498 -0.2226533 -0.2062830 0.2261666 0.2719820 0.3352725 0.3424198 0.3530701 0.3598807 0.4406560 0.4652151 0.4676378 0.4729659 0.4812154 0.4904496 0.5814810 0.6407370 0.6661897 0.6780217 0.7477118 0.8294608 0.8915483 0.9270540 0.9481605 0.9878593 1.0053416 1.0739169 1.0910985 1.0913076 1.1434198 1.1570585 1.1783326 1.2010027 1.2072434 1.2595801 1.2857622 1.2921530 1.3066442 1.3984378 1.4440957 1.5072455 1.5876355 1.5945325 1.6341795 1.6870445 1.6937112 1.7323237 1.8234650 1.8557351 1.9106818 1.9508127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 975 allocate HS 7.3 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 975 128 allocate hpanel 1.0 MB dimensions 975 128 allocate spanelus 1.0 MB dimensions 975 128 allocate slen 1.0 MB dimensions 975 128 allocate x2 1.0 MB dimensions 975 128 allocate legendre 12.4 MB dimensions 975 13 128 allocate al,bl (row) 0.3 MB dimensions 975 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 975 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6179.062 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5792.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3432.812 Mflops Seclr4(Backtransform (CPU)) : 0.010 1687.359 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.55556 0.77778 45 MATRIX SIZE 975 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3504995 -3.3496744 -3.3484238 -3.3475958 -3.3431472 -3.3429683 -2.0037635 -2.0037326 -2.0036697 -2.0036541 -2.0036423 -2.0036111 -2.0029622 -2.0029539 -2.0025612 -2.0024679 -1.4539992 -0.4294542 -0.3729541 -0.3567004 -0.2279153 -0.1945205 0.2270938 0.2554877 0.3410645 0.3467843 0.3533382 0.3617409 0.4352031 0.4473695 0.4704810 0.4797583 0.4845422 0.4945151 0.5818547 0.6294567 0.6421989 0.6649571 0.7302593 0.8591933 0.8722634 0.9035160 0.9692455 0.9942841 1.0353738 1.0708001 1.1245140 1.1274925 1.1539506 1.1776257 1.2035723 1.2119578 1.2164273 1.2449106 1.2821974 1.2918617 1.3399152 1.3770155 1.4318683 1.5154829 1.5344884 1.5866642 1.5920678 1.6677718 1.7004764 1.7770561 1.7893522 1.8840187 1.9219898 1.9700382 1.9835004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 977 allocate HS 7.3 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 977 128 allocate hpanel 1.0 MB dimensions 977 128 allocate spanelus 1.0 MB dimensions 977 128 allocate slen 1.0 MB dimensions 977 128 allocate x2 1.0 MB dimensions 977 128 allocate legendre 12.4 MB dimensions 977 13 128 allocate al,bl (row) 0.3 MB dimensions 977 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 977 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6217.166 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5828.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3453.981 Mflops Seclr4(Backtransform (CPU)) : 0.010 1694.289 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.22222 0.66667 0.77778 46 MATRIX SIZE 977 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3517318 -3.3497972 -3.3483062 -3.3463606 -3.3432668 -3.3428467 -2.0037687 -2.0037155 -2.0036822 -2.0036546 -2.0036434 -2.0036061 -2.0029638 -2.0029455 -2.0025576 -2.0024621 -1.4537155 -0.4092372 -0.3778161 -0.3766618 -0.2281564 -0.1911679 0.2481131 0.2620450 0.3202510 0.3361537 0.3532584 0.3653567 0.4177286 0.4419591 0.4629794 0.4922415 0.5023064 0.5031302 0.5693898 0.5801219 0.6141470 0.6525476 0.7628689 0.8426684 0.9299070 0.9498088 0.9815967 1.0140875 1.0457922 1.0825421 1.1227324 1.1411756 1.1451562 1.1630617 1.1835314 1.1938224 1.2208437 1.2653026 1.2780045 1.2839353 1.3015734 1.3670460 1.4538359 1.5317098 1.5459858 1.5934149 1.6592029 1.6909170 1.7518449 1.7896746 1.8167983 1.8229764 1.8844804 1.9122568 1.9321237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 966 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 966 128 allocate hpanel 0.9 MB dimensions 966 128 allocate spanelus 0.9 MB dimensions 966 128 allocate slen 0.9 MB dimensions 966 128 allocate x2 0.9 MB dimensions 966 128 allocate legendre 12.3 MB dimensions 966 13 128 allocate al,bl (row) 0.3 MB dimensions 966 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 966 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6009.525 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6009.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 3642.136 Mflops Seclr4(Backtransform (CPU)) : 0.010 1679.681 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.33333 0.88889 47 MATRIX SIZE 966 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3503323 -3.3502712 -3.3477997 -3.3477385 -3.3433362 -3.3427878 -2.0037618 -2.0037113 -2.0036611 -2.0036527 -2.0036345 -2.0036271 -2.0029646 -2.0029235 -2.0025620 -2.0024745 -1.4556239 -0.4200705 -0.3792149 -0.3509538 -0.2382648 -0.2004322 0.2460872 0.2917913 0.3104042 0.3352240 0.3445057 0.3725469 0.4171413 0.4719776 0.4862708 0.4903754 0.4912111 0.4963707 0.5715634 0.6347798 0.6678935 0.6866183 0.7749570 0.8547435 0.8864395 0.9403027 0.9663099 0.9676991 1.0060832 1.0361821 1.0802162 1.0878780 1.0969210 1.1201508 1.1375097 1.1958846 1.2338650 1.2667549 1.2774506 1.2809772 1.3055348 1.3275014 1.4506423 1.5300995 1.5602715 1.6614498 1.6651965 1.6863482 1.7404894 1.7745633 1.8349553 1.8564707 1.9123620 1.9478264 1.9610119 1.9709117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 969 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 969 128 allocate hpanel 0.9 MB dimensions 969 128 allocate spanelus 0.9 MB dimensions 969 128 allocate slen 0.9 MB dimensions 969 128 allocate x2 0.9 MB dimensions 969 128 allocate legendre 12.3 MB dimensions 969 13 128 allocate al,bl (row) 0.3 MB dimensions 969 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 969 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6065.688 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5686.583 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3466.107 Mflops Seclr4(Backtransform (CPU)) : 0.020 821.591 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.44444 0.88889 48 MATRIX SIZE 969 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3504995 -3.3496743 -3.3484237 -3.3475957 -3.3431471 -3.3429683 -2.0037462 -2.0037422 -2.0036625 -2.0036587 -2.0036325 -2.0036133 -2.0029647 -2.0029475 -2.0025556 -2.0024676 -1.4540025 -0.4300783 -0.3712938 -0.3567462 -0.2168483 -0.2083660 0.2237309 0.2668813 0.3323888 0.3453208 0.3480604 0.3705066 0.4346417 0.4505739 0.4723919 0.4797894 0.4830285 0.4886857 0.5728924 0.6351201 0.6443567 0.6638117 0.7570928 0.8496988 0.8863656 0.9302426 0.9677063 0.9916930 1.0291726 1.0590168 1.0660974 1.1048376 1.1387606 1.1813902 1.1954104 1.2045051 1.2079448 1.2668800 1.2866794 1.3046871 1.3274016 1.4116022 1.4174668 1.5064785 1.5617693 1.6264555 1.6480178 1.6775121 1.7184181 1.7471529 1.8102029 1.8216005 1.9232400 1.9669321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 975 allocate HS 7.3 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 975 128 allocate hpanel 1.0 MB dimensions 975 128 allocate spanelus 1.0 MB dimensions 975 128 allocate slen 1.0 MB dimensions 975 128 allocate x2 1.0 MB dimensions 975 128 allocate legendre 12.4 MB dimensions 975 13 128 allocate al,bl (row) 0.3 MB dimensions 975 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 975 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5149.219 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5792.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3432.812 Mflops Seclr4(Backtransform (CPU)) : 0.010 1687.359 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.22222 0.55556 0.88889 49 MATRIX SIZE 975 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3513438 -3.3506723 -3.3474441 -3.3467684 -3.3431270 -3.3429810 -2.0037740 -2.0037362 -2.0036638 -2.0036500 -2.0036341 -2.0036090 -2.0029608 -2.0029566 -2.0025482 -2.0024537 -1.4526601 -0.4215978 -0.3743795 -0.3692740 -0.2182862 -0.1960142 0.2302802 0.2417104 0.3373479 0.3420354 0.3547923 0.3722605 0.4294593 0.4320957 0.4565043 0.4823783 0.4934165 0.4962654 0.5531652 0.5796725 0.6268671 0.6343948 0.7709122 0.8709031 0.9111380 0.9379442 0.9682358 1.0399134 1.0690075 1.0726083 1.1164279 1.1336041 1.1559998 1.1750504 1.1921083 1.1997529 1.2077252 1.2783138 1.2789232 1.3023068 1.3138366 1.4180332 1.5099694 1.5560541 1.5862962 1.5927658 1.6171635 1.6726811 1.7010181 1.7395514 1.8127521 1.8733607 1.8787587 1.9275448 1.9512955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 970 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 970 128 allocate hpanel 0.9 MB dimensions 970 128 allocate spanelus 0.9 MB dimensions 970 128 allocate slen 0.9 MB dimensions 970 128 allocate x2 0.9 MB dimensions 970 128 allocate legendre 12.3 MB dimensions 970 13 128 allocate al,bl (row) 0.3 MB dimensions 970 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 970 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6084.487 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5704.206 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3579.110 Mflops Seclr4(Backtransform (CPU)) : 0.010 1693.620 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.33333 0.66667 0.88889 50 MATRIX SIZE 970 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3520020 -3.3507405 -3.3473842 -3.3461129 -3.3431896 -3.3429152 -2.0037777 -2.0037305 -2.0036639 -2.0036464 -2.0036382 -2.0036039 -2.0029633 -2.0029552 -2.0025437 -2.0024477 -1.4521519 -0.4042359 -0.3941964 -0.3699233 -0.2170035 -0.1939948 0.2343012 0.2527991 0.3233200 0.3346080 0.3572486 0.3712666 0.4232811 0.4279637 0.4500693 0.4896256 0.4929816 0.5057290 0.5439417 0.5492572 0.5992526 0.6249087 0.8194618 0.8704689 0.9411630 0.9747068 0.9988589 1.0113793 1.0557890 1.0884927 1.0921516 1.1437878 1.1604891 1.1751834 1.1827463 1.1937998 1.2153957 1.2537533 1.2861598 1.3195541 1.3596820 1.3885368 1.4905420 1.5845435 1.5920138 1.6043474 1.6655823 1.7136714 1.7762447 1.7763743 1.7918850 1.8013235 1.8836286 1.8925566 1.9432722 1.9436775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 972 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 972 128 allocate hpanel 0.9 MB dimensions 972 128 allocate spanelus 0.9 MB dimensions 972 128 allocate slen 0.9 MB dimensions 972 128 allocate x2 0.9 MB dimensions 972 128 allocate legendre 12.3 MB dimensions 972 13 128 allocate al,bl (row) 0.3 MB dimensions 972 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 972 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6122.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5739.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3601.294 Mflops Seclr4(Backtransform (CPU)) : 0.010 1676.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.22222 1.00000 51 MATRIX SIZE 972 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3509778 -3.3509441 -3.3470979 -3.3470640 -3.3434864 -3.3426463 -2.0037962 -2.0036943 -2.0036588 -2.0036517 -2.0036346 -2.0036295 -2.0029625 -2.0029054 -2.0025733 -2.0024907 -1.4572861 -0.3970531 -0.3886278 -0.3533795 -0.2677239 -0.1845296 0.2409071 0.2986152 0.3254142 0.3320316 0.3471158 0.3831108 0.3977057 0.4798355 0.4843207 0.5099185 0.5100817 0.5130206 0.5916336 0.6050674 0.6964783 0.7074500 0.7452706 0.8600975 0.8707886 0.9248897 0.9714836 0.9795536 1.0107709 1.0271429 1.0567167 1.0698312 1.0916701 1.1250802 1.1448579 1.1715617 1.2382236 1.2397512 1.2684733 1.2791972 1.2822119 1.3256387 1.3593330 1.5690806 1.6229141 1.6314763 1.6401943 1.6710327 1.6987524 1.7618014 1.7618639 1.8689124 1.8910228 1.9585743 1.9609280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5879.827 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5512.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3458.722 Mflops Seclr4(Backtransform (CPU)) : 0.010 1632.434 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.33333 1.00000 52 MATRIX SIZE 959 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3511405 -3.3493177 -3.3487641 -3.3469340 -3.3433180 -3.3428028 -2.0037558 -2.0037154 -2.0036627 -2.0036547 -2.0036238 -2.0036195 -2.0029637 -2.0029275 -2.0025570 -2.0024726 -1.4550883 -0.4175167 -0.3772791 -0.3591013 -0.2347633 -0.1991468 0.2380142 0.2905456 0.3050787 0.3414235 0.3426709 0.3800495 0.4159277 0.4647458 0.4798612 0.4911674 0.4919983 0.4977601 0.5773775 0.6159293 0.6539930 0.6834584 0.7821976 0.8646001 0.9041551 0.9156727 0.9366947 0.9742231 1.0151887 1.0187765 1.0690334 1.1057997 1.1352459 1.1588237 1.1783478 1.1930280 1.2334717 1.2735669 1.2769229 1.2908701 1.3259767 1.3351322 1.4405512 1.4879726 1.5043815 1.6601552 1.6967691 1.7102831 1.7494060 1.7914184 1.8523918 1.8791686 1.8827334 1.9043215 1.9644055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 974 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 974 128 allocate hpanel 1.0 MB dimensions 974 128 allocate spanelus 1.0 MB dimensions 974 128 allocate slen 1.0 MB dimensions 974 128 allocate x2 1.0 MB dimensions 974 128 allocate legendre 12.4 MB dimensions 974 13 128 allocate al,bl (row) 0.3 MB dimensions 974 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 974 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6160.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5775.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3623.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 841.950 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.22222 0.44444 1.00000 53 MATRIX SIZE 974 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3513439 -3.3506723 -3.3474441 -3.3467682 -3.3431268 -3.3429810 -2.0037607 -2.0037476 -2.0036578 -2.0036575 -2.0036213 -2.0036124 -2.0029733 -2.0029540 -2.0025446 -2.0024538 -1.4526630 -0.4221610 -0.3744677 -0.3679304 -0.2087290 -0.2064542 0.2169784 0.2430831 0.3357564 0.3468287 0.3567209 0.3809419 0.4246023 0.4399349 0.4575860 0.4746281 0.4879134 0.4984010 0.5631269 0.5923629 0.6323747 0.6362700 0.7835313 0.8681372 0.8821144 0.9180984 0.9312790 1.0238295 1.0642706 1.0775299 1.1164840 1.1525118 1.1833952 1.1850674 1.1964113 1.2073123 1.2156785 1.2836644 1.2858397 1.3220323 1.3500409 1.3934551 1.4472983 1.5100269 1.5152817 1.6087067 1.6792275 1.7015287 1.7243447 1.7430549 1.8442665 1.8500057 1.9160791 1.9764505 1.9855295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 974 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 974 128 allocate hpanel 1.0 MB dimensions 974 128 allocate spanelus 1.0 MB dimensions 974 128 allocate slen 1.0 MB dimensions 974 128 allocate x2 1.0 MB dimensions 974 128 allocate legendre 12.4 MB dimensions 974 13 128 allocate al,bl (row) 0.3 MB dimensions 974 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 974 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6160.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5775.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3520.040 Mflops Seclr4(Backtransform (CPU)) : 0.010 1707.617 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.33333 0.55556 1.00000 54 MATRIX SIZE 974 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3519144 -3.3514765 -3.3466597 -3.3462180 -3.3430976 -3.3430020 -2.0037933 -2.0037509 -2.0036448 -2.0036384 -2.0036290 -2.0036149 -2.0029688 -2.0029595 -2.0025329 -2.0024342 -1.4511245 -0.4119548 -0.3931165 -0.3648176 -0.2049172 -0.2003067 0.2178107 0.2291380 0.3332845 0.3354789 0.3640339 0.3902517 0.4197957 0.4317781 0.4434304 0.4723348 0.4961657 0.5027544 0.5356260 0.5359750 0.6055911 0.6076917 0.8279199 0.8992460 0.9149688 0.9429547 0.9569760 1.0431452 1.0786574 1.1131243 1.1386348 1.1493609 1.1672640 1.1892950 1.1899977 1.1998168 1.2036422 1.2550945 1.2889293 1.3404207 1.3911249 1.4469202 1.5266246 1.5393070 1.6037451 1.6173061 1.6639074 1.6758459 1.7289325 1.7635741 1.8190359 1.8235411 1.8903253 1.9136584 1.9603045 1.9686185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 973 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 973 128 allocate hpanel 1.0 MB dimensions 973 128 allocate spanelus 1.0 MB dimensions 973 128 allocate slen 1.0 MB dimensions 973 128 allocate x2 1.0 MB dimensions 973 128 allocate legendre 12.4 MB dimensions 973 13 128 allocate al,bl (row) 0.3 MB dimensions 973 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 973 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5117.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5757.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3509.209 Mflops Seclr4(Backtransform (CPU)) : 0.010 1704.112 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.44444 0.44444 0.44444 55 MATRIX SIZE 973 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3521385 -3.3519865 -3.3461616 -3.3460082 -3.3430636 -3.3430304 -2.0037895 -2.0037874 -2.0036295 -2.0036265 -2.0036170 -2.0036089 -2.0029684 -2.0029626 -2.0025201 -2.0024334 -1.4501154 -0.4058329 -0.4040937 -0.3616482 -0.2068200 -0.1915467 0.2052334 0.2073400 0.3284585 0.3516397 0.3586356 0.4149174 0.4231395 0.4304219 0.4381824 0.4582944 0.4967237 0.5085480 0.5184338 0.5214713 0.5949277 0.6013439 0.8494362 0.8561376 0.8972174 0.9374528 1.0102660 1.0222712 1.0985422 1.1525488 1.1715855 1.1747148 1.1761660 1.1940475 1.2003260 1.2025349 1.2114709 1.2315801 1.3620821 1.3801391 1.3827126 1.4269355 1.5042499 1.5197163 1.6024685 1.6458509 1.6715874 1.6973566 1.7723691 1.7808620 1.8067421 1.8477400 1.8531878 1.9006230 1.9574127 1.9979587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5824.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5824.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 3640.512 Mflops Seclr4(Backtransform (CPU)) : 0.010 1667.933 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 1.00000 1.00000 0.44444 56 MATRIX SIZE 956 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3515353 -3.3515353 -3.3464703 -3.3464703 -3.3436199 -3.3425228 -2.0038304 -2.0036878 -2.0036472 -2.0036472 -2.0036043 -2.0036043 -2.0029471 -2.0028901 -2.0025921 -2.0024999 -1.4592909 -0.4074772 -0.3562931 -0.3562931 -0.2871833 -0.1852045 0.2228086 0.3074470 0.3274725 0.3274725 0.3795941 0.3967201 0.3967201 0.4796133 0.4831454 0.5278220 0.5461992 0.5461992 0.5723601 0.6354471 0.6443871 0.7301710 0.7301710 0.8117115 0.8946266 0.8981867 0.9678548 0.9742657 0.9742657 0.9789265 1.0770636 1.0980778 1.0980778 1.1584369 1.1778551 1.1797832 1.1797832 1.2290571 1.2543573 1.2543573 1.3284324 1.3991403 1.4629049 1.4629049 1.5470433 1.5872560 1.5968693 1.5968693 1.5987270 1.6885464 1.7803101 1.8690834 1.8690834 1.9290323 1.9519341 1.9519341 1.9897691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5824.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5824.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 3640.512 Mflops Seclr4(Backtransform (CPU)) : 0.010 1645.085 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.88889 0.55556 57 MATRIX SIZE 956 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3513926 -3.3513831 -3.3466330 -3.3466233 -3.3435852 -3.3425544 -2.0038187 -2.0036979 -2.0036535 -2.0036449 -2.0036154 -2.0035996 -2.0029524 -2.0028814 -2.0025924 -2.0024923 -1.4587196 -0.4067579 -0.3687592 -0.3554658 -0.2695467 -0.1923289 0.2371687 0.2971757 0.3270342 0.3284573 0.3810595 0.3839136 0.3943515 0.4786765 0.4901969 0.5233908 0.5329220 0.5357234 0.5863465 0.6161099 0.6489278 0.7198319 0.7221774 0.8351770 0.8708169 0.9283391 0.9353541 0.9620418 0.9979688 1.0222884 1.0783259 1.0977900 1.1074010 1.1584531 1.1617827 1.1832023 1.1881664 1.2375124 1.2604284 1.2619856 1.3461609 1.3874045 1.4277318 1.4454557 1.5411539 1.6012635 1.6404361 1.6427489 1.6526918 1.7128006 1.7735506 1.8240559 1.8316150 1.8974023 1.9086334 1.9229967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 963 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 963 128 allocate hpanel 0.9 MB dimensions 963 128 allocate spanelus 0.9 MB dimensions 963 128 allocate slen 0.9 MB dimensions 963 128 allocate x2 0.9 MB dimensions 963 128 allocate legendre 12.2 MB dimensions 963 13 128 allocate al,bl (row) 0.3 MB dimensions 963 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 963 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5953.709 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5953.709 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3402.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 1669.264 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.77778 0.66667 58 MATRIX SIZE 963 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3509779 -3.3509442 -3.3470975 -3.3470637 -3.3434861 -3.3426460 -2.0037971 -2.0036917 -2.0036757 -2.0036459 -2.0036384 -2.0036029 -2.0029593 -2.0029074 -2.0025836 -2.0024844 -1.4572721 -0.3997632 -0.3925689 -0.3533629 -0.2490401 -0.1953582 0.2542885 0.2755365 0.3300974 0.3364400 0.3494568 0.3834530 0.3965757 0.4723815 0.4952162 0.5105489 0.5155428 0.5194025 0.5976722 0.6091530 0.6589451 0.7149209 0.7241280 0.8253309 0.8735403 0.8872294 0.9001843 0.9533612 1.0329182 1.0784768 1.1282164 1.1475589 1.1491987 1.1651040 1.1749339 1.1788256 1.1963625 1.2430882 1.2522220 1.2757390 1.3420365 1.3788472 1.3968248 1.4227241 1.5160380 1.5407686 1.6033216 1.6556441 1.6996637 1.7618262 1.8312161 1.8790924 1.8925905 1.9237617 1.9446499 1.9635391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5916.691 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5916.691 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3380.966 Mflops Seclr4(Backtransform (CPU)) : 0.010 1662.338 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.88889 0.66667 59 MATRIX SIZE 961 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3516084 -3.3508901 -3.3471383 -3.3464147 -3.3435524 -3.3425840 -2.0038094 -2.0036984 -2.0036620 -2.0036526 -2.0036163 -2.0035950 -2.0029603 -2.0029009 -2.0025886 -2.0024959 -1.4581538 -0.4054031 -0.3711788 -0.3625508 -0.2559725 -0.1974789 0.2498633 0.2881639 0.3272226 0.3300627 0.3671347 0.3875897 0.3913940 0.4804753 0.4912721 0.5196302 0.5238153 0.5303764 0.5885229 0.6045451 0.6462756 0.7141083 0.7201927 0.8250870 0.8857662 0.9137755 0.9629925 0.9734798 0.9836922 1.0467738 1.0543691 1.1308048 1.1310049 1.1638119 1.1732743 1.1790665 1.1815346 1.2432683 1.2507487 1.2720530 1.3396817 1.3890775 1.3925149 1.5106412 1.5313890 1.5871563 1.6067879 1.6185580 1.7188687 1.7512093 1.7556318 1.8231144 1.8525083 1.8539421 1.8904690 1.9615621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 974 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 974 128 allocate hpanel 1.0 MB dimensions 974 128 allocate spanelus 1.0 MB dimensions 974 128 allocate slen 1.0 MB dimensions 974 128 allocate x2 1.0 MB dimensions 974 128 allocate legendre 12.4 MB dimensions 974 13 128 allocate al,bl (row) 0.3 MB dimensions 974 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 974 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6160.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5775.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3520.040 Mflops Seclr4(Backtransform (CPU)) : 0.010 1683.900 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.66667 0.77778 60 MATRIX SIZE 974 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3503325 -3.3502713 -3.3477999 -3.3477384 -3.3433359 -3.3427879 -2.0037787 -2.0037104 -2.0036797 -2.0036492 -2.0036476 -2.0036015 -2.0029605 -2.0029266 -2.0025728 -2.0024826 -1.4556136 -0.4180627 -0.3853235 -0.3509428 -0.2387858 -0.1914138 0.2441716 0.2586589 0.3373292 0.3421644 0.3476405 0.3682806 0.4154368 0.4642804 0.4871064 0.4920616 0.4921683 0.5107722 0.6123719 0.6245112 0.6465775 0.7104332 0.7154138 0.8207741 0.8711545 0.8813620 0.9067838 0.9176824 1.0560696 1.1227965 1.1377833 1.1549573 1.1664191 1.1826140 1.1946888 1.2263021 1.2305764 1.2399568 1.2897163 1.2967363 1.3207104 1.3598591 1.4000369 1.4160144 1.4675559 1.4822477 1.5726553 1.6516035 1.7224661 1.8458805 1.8728383 1.8879779 1.9636596 1.9724133 1.9850295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 969 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 969 128 allocate hpanel 0.9 MB dimensions 969 128 allocate spanelus 0.9 MB dimensions 969 128 allocate slen 0.9 MB dimensions 969 128 allocate x2 0.9 MB dimensions 969 128 allocate legendre 12.3 MB dimensions 969 13 128 allocate al,bl (row) 0.3 MB dimensions 969 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 969 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6065.688 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5686.583 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3369.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.77778 0.77778 61 MATRIX SIZE 969 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3515238 -3.3501728 -3.3478819 -3.3465224 -3.3434594 -3.3426699 -2.0037907 -2.0036884 -2.0036797 -2.0036607 -2.0036464 -2.0035994 -2.0029597 -2.0029108 -2.0025821 -2.0024849 -1.4567201 -0.3972829 -0.3915259 -0.3621012 -0.2425912 -0.1958826 0.2622028 0.2743213 0.3288809 0.3363116 0.3409648 0.3801289 0.3984644 0.4709290 0.4872200 0.5085407 0.5101080 0.5236491 0.5898679 0.6062189 0.6377239 0.7043526 0.7314095 0.8058916 0.8679344 0.9109277 0.9478609 0.9806365 1.0528262 1.0601019 1.1099144 1.1344303 1.1627325 1.1714643 1.1863784 1.1915444 1.1987881 1.2384991 1.2503366 1.2785295 1.3090995 1.3694879 1.4181199 1.4566382 1.5133606 1.5649061 1.6042343 1.6708401 1.6837867 1.7721355 1.7885595 1.8191650 1.9143261 1.9496553 1.9597786 1.9897092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 979 allocate HS 7.3 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 979 128 allocate hpanel 1.0 MB dimensions 979 128 allocate spanelus 1.0 MB dimensions 979 128 allocate slen 1.0 MB dimensions 979 128 allocate x2 1.0 MB dimensions 979 128 allocate legendre 12.4 MB dimensions 979 13 128 allocate al,bl (row) 0.3 MB dimensions 979 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 979 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6255.425 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 5519.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3475.236 Mflops Seclr4(Backtransform (CPU)) : 0.010 1653.311 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.55556 0.88889 62 MATRIX SIZE 979 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3495243 -3.3494450 -3.3486446 -3.3485655 -3.3431544 -3.3429642 -2.0037691 -2.0037381 -2.0036730 -2.0036498 -2.0036473 -2.0036116 -2.0029607 -2.0029554 -2.0025720 -2.0024803 -1.4545247 -0.4323048 -0.3746612 -0.3493462 -0.2321591 -0.1930752 0.2223010 0.2614141 0.3475602 0.3478581 0.3534688 0.3550184 0.4391199 0.4631860 0.4666554 0.4749103 0.4781883 0.4984508 0.6006161 0.6320512 0.6630861 0.7046291 0.7052052 0.8122275 0.8797610 0.9040882 0.9120175 0.9877551 1.0364361 1.0827899 1.1273735 1.1316571 1.1625978 1.1705264 1.2004335 1.2075040 1.2347481 1.2608643 1.2898889 1.2926552 1.3291943 1.3483280 1.4073042 1.5108405 1.5256489 1.5607355 1.5789203 1.6617886 1.6634583 1.7673306 1.8161178 1.8817784 1.9278500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 981 allocate HS 7.3 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 981 128 allocate hpanel 1.0 MB dimensions 981 128 allocate spanelus 1.0 MB dimensions 981 128 allocate slen 1.0 MB dimensions 981 128 allocate x2 1.0 MB dimensions 981 128 allocate legendre 12.5 MB dimensions 981 13 128 allocate al,bl (row) 0.3 MB dimensions 981 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 981 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6293.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 5553.389 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3496.578 Mflops Seclr4(Backtransform (CPU)) : 0.020 842.066 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.66667 0.88889 63 MATRIX SIZE 981 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3511407 -3.3493179 -3.3487644 -3.3469345 -3.3433181 -3.3428030 -2.0037753 -2.0037072 -2.0036852 -2.0036567 -2.0036509 -2.0036054 -2.0029619 -2.0029384 -2.0025739 -2.0024736 -1.4550774 -0.4153502 -0.3835738 -0.3588984 -0.2360036 -0.1903055 0.2490427 0.2586190 0.3342804 0.3371103 0.3508061 0.3650732 0.4155408 0.4562085 0.4783477 0.4925628 0.4984702 0.5116236 0.5837634 0.6256873 0.6371225 0.6879662 0.7093047 0.8447381 0.8748734 0.8981729 0.9240901 0.9735729 1.0805300 1.1061109 1.1332860 1.1394558 1.1639494 1.1767404 1.1884824 1.2101792 1.2341689 1.2461924 1.2567331 1.2888377 1.3006279 1.3768189 1.4352750 1.4647491 1.4852480 1.5162056 1.5841816 1.6598599 1.7124969 1.8321346 1.8442834 1.8737465 1.8986006 1.9585359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 980 allocate HS 7.3 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 980 128 allocate hpanel 1.0 MB dimensions 980 128 allocate spanelus 1.0 MB dimensions 980 128 allocate slen 1.0 MB dimensions 980 128 allocate x2 1.0 MB dimensions 980 128 allocate legendre 12.4 MB dimensions 980 13 128 allocate al,bl (row) 0.3 MB dimensions 980 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 980 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6274.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5882.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3485.896 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.22222 0.77778 0.88889 64 MATRIX SIZE 980 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3517926 -3.3492526 -3.3488268 -3.3462736 -3.3433828 -3.3427393 -2.0037774 -2.0036876 -2.0036855 -2.0036694 -2.0036636 -2.0035979 -2.0029616 -2.0029334 -2.0025735 -2.0024780 -1.4553195 -0.3930853 -0.3881309 -0.3778259 -0.2355956 -0.1924171 0.2625765 0.2901778 0.3073877 0.3315987 0.3414900 0.3706539 0.4058289 0.4577615 0.4723454 0.5020743 0.5046260 0.5212390 0.5905301 0.5936857 0.5985552 0.6876300 0.7580284 0.7725461 0.9104659 1.0001478 1.0014292 1.0067911 1.0362572 1.0553314 1.1001629 1.1088454 1.1589625 1.1672400 1.1787511 1.1826762 1.2154285 1.2468322 1.2687399 1.2839205 1.2928356 1.3112443 1.4517890 1.5016301 1.6066610 1.6103175 1.6173345 1.6578920 1.7112662 1.7516244 1.7584002 1.7808347 1.9130915 1.9357687 1.9528973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 978 allocate HS 7.3 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 978 128 allocate hpanel 1.0 MB dimensions 978 128 allocate spanelus 1.0 MB dimensions 978 128 allocate slen 1.0 MB dimensions 978 128 allocate x2 1.0 MB dimensions 978 128 allocate legendre 12.4 MB dimensions 978 13 128 allocate al,bl (row) 0.3 MB dimensions 978 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 978 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6236.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5846.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3563.586 Mflops Seclr4(Backtransform (CPU)) : 0.010 1673.847 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.44444 1.00000 65 MATRIX SIZE 978 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3495245 -3.3494451 -3.3486446 -3.3485656 -3.3431544 -3.3429641 -2.0037453 -2.0037419 -2.0036645 -2.0036600 -2.0036479 -2.0036205 -2.0029671 -2.0029526 -2.0025627 -2.0024776 -1.4545287 -0.4330804 -0.3725303 -0.3493503 -0.2188322 -0.2105976 0.2255195 0.2767910 0.3306613 0.3419627 0.3536357 0.3604706 0.4408860 0.4649860 0.4681906 0.4725729 0.4800561 0.4920767 0.5740163 0.6439404 0.6721040 0.6783736 0.7440303 0.8312065 0.9053998 0.9250713 0.9362666 0.9995207 1.0261129 1.0558525 1.0718064 1.1125481 1.1313377 1.1339062 1.1810407 1.1912100 1.2070543 1.2656560 1.2840785 1.2960467 1.2974541 1.4126674 1.4525086 1.5223354 1.5791043 1.6212079 1.6458144 1.6743171 1.7021310 1.7181836 1.7998742 1.8363625 1.9091923 1.9460626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 977 allocate HS 7.3 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 977 128 allocate hpanel 1.0 MB dimensions 977 128 allocate spanelus 1.0 MB dimensions 977 128 allocate slen 1.0 MB dimensions 977 128 allocate x2 1.0 MB dimensions 977 128 allocate legendre 12.4 MB dimensions 977 13 128 allocate al,bl (row) 0.3 MB dimensions 977 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 977 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6217.166 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5828.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3360.630 Mflops Seclr4(Backtransform (CPU)) : 0.010 1694.289 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.55556 1.00000 66 MATRIX SIZE 977 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3504996 -3.3496744 -3.3484239 -3.3475956 -3.3431472 -3.3429683 -2.0037671 -2.0037343 -2.0036736 -2.0036523 -2.0036502 -2.0036059 -2.0029621 -2.0029510 -2.0025637 -2.0024713 -1.4539988 -0.4293550 -0.3732158 -0.3566940 -0.2286129 -0.1934281 0.2251609 0.2579464 0.3409775 0.3463772 0.3520899 0.3629137 0.4352915 0.4468610 0.4695582 0.4797929 0.4847257 0.4967340 0.5754424 0.6399849 0.6407754 0.6698137 0.7163710 0.8592625 0.8642520 0.9120207 0.9713396 0.9963698 1.0575862 1.0826288 1.0996085 1.1022650 1.1520150 1.1796905 1.2046717 1.2194344 1.2205325 1.2573469 1.2846180 1.2914005 1.3449574 1.3674425 1.4273328 1.5211792 1.5561652 1.5748356 1.5859118 1.6550619 1.6840000 1.7815823 1.7857570 1.8749005 1.9180815 1.9770412 1.9862155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 987 allocate HS 7.4 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 987 128 allocate hpanel 1.0 MB dimensions 987 128 allocate spanelus 1.0 MB dimensions 987 128 allocate slen 1.0 MB dimensions 987 128 allocate x2 1.0 MB dimensions 987 128 allocate legendre 12.5 MB dimensions 987 13 128 allocate al,bl (row) 0.3 MB dimensions 987 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 987 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6410.032 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 5655.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3373.701 Mflops Seclr4(Backtransform (CPU)) : 0.010 1729.150 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.22222 0.66667 1.00000 67 MATRIX SIZE 987 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3517319 -3.3497973 -3.3483064 -3.3463607 -3.3432668 -3.3428471 -2.0037728 -2.0037172 -2.0036848 -2.0036601 -2.0036497 -2.0036096 -2.0029647 -2.0029486 -2.0025625 -2.0024653 -1.4537145 -0.4089845 -0.3775743 -0.3774589 -0.2282862 -0.1906608 0.2523787 0.2620626 0.3224511 0.3329934 0.3546706 0.3603881 0.4182439 0.4398834 0.4631625 0.4921962 0.5029863 0.5069902 0.5648044 0.5766659 0.6117358 0.6553935 0.7558872 0.8414244 0.9478038 0.9655227 0.9712018 1.0256335 1.0755338 1.0832204 1.1003934 1.1075980 1.1444563 1.1633736 1.1846324 1.1854911 1.2198540 1.2673664 1.2769441 1.2829167 1.2974415 1.3658832 1.4902084 1.5372191 1.5656942 1.6050552 1.6313758 1.6648813 1.7326328 1.7762971 1.8078095 1.8248345 1.8942525 1.9051501 1.9368601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5733.902 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5733.902 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 3475.092 Mflops Seclr4(Backtransform (CPU)) : 0.020 836.571 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 1.00000 1.00000 0.66667 68 MATRIX SIZE 951 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3515355 -3.3515355 -3.3464703 -3.3464703 -3.3436195 -3.3425224 -2.0038276 -2.0036948 -2.0036420 -2.0036420 -2.0035900 -2.0035900 -2.0029627 -2.0028871 -2.0025962 -2.0024959 -1.4592825 -0.4129764 -0.3562823 -0.3562823 -0.2677898 -0.2011141 0.2388001 0.2983219 0.3245316 0.3245316 0.3796161 0.3998039 0.3998039 0.4755843 0.4933499 0.5278715 0.5510293 0.5510293 0.5723587 0.5931169 0.6458732 0.7222576 0.7222576 0.8128339 0.8974893 0.9327610 0.9781362 0.9875429 0.9875429 0.9945623 1.0447621 1.0665822 1.0665822 1.1594978 1.1748966 1.1844508 1.1844508 1.2459793 1.2602985 1.2602985 1.3385850 1.3938288 1.5169088 1.5169088 1.5423127 1.5970344 1.5987052 1.6217653 1.6217653 1.7447586 1.7532163 1.7906636 1.7906636 1.8533181 1.8732615 1.8732615 1.9605672 1.9694789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7235.422 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5788.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 3508.083 Mflops Seclr4(Backtransform (CPU)) : 0.010 1660.962 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.88889 0.77778 69 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3513926 -3.3513829 -3.3466327 -3.3466232 -3.3435851 -3.3425544 -2.0038188 -2.0036970 -2.0036612 -2.0036552 -2.0036010 -2.0035910 -2.0029497 -2.0028763 -2.0025929 -2.0025010 -1.4587127 -0.4108867 -0.3682100 -0.3554570 -0.2527478 -0.2065925 0.2507531 0.2870437 0.3250432 0.3283267 0.3826642 0.3838529 0.3960962 0.4767491 0.5004581 0.5234533 0.5367971 0.5377689 0.5781932 0.5886944 0.6602890 0.7059961 0.7193745 0.8337162 0.8909845 0.9276165 0.9286567 0.9547622 0.9967273 1.0452442 1.0727352 1.0886469 1.1040446 1.1674750 1.1686779 1.1845870 1.1873546 1.2468177 1.2566332 1.2659735 1.3435296 1.4144110 1.4673117 1.4823543 1.5290451 1.5735092 1.6132397 1.6330771 1.6905910 1.7024773 1.7880145 1.7989376 1.8303525 1.8567784 1.8587228 1.8639898 1.9743400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 969 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 969 128 allocate hpanel 0.9 MB dimensions 969 128 allocate spanelus 0.9 MB dimensions 969 128 allocate slen 0.9 MB dimensions 969 128 allocate x2 0.9 MB dimensions 969 128 allocate legendre 12.3 MB dimensions 969 13 128 allocate al,bl (row) 0.3 MB dimensions 969 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 969 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6065.688 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5686.583 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3466.107 Mflops Seclr4(Backtransform (CPU)) : 0.010 1690.130 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.77778 0.88889 70 MATRIX SIZE 969 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3509780 -3.3509442 -3.3470977 -3.3470637 -3.3434863 -3.3426463 -2.0037980 -2.0036916 -2.0036833 -2.0036557 -2.0036354 -2.0035963 -2.0029586 -2.0029072 -2.0025896 -2.0024964 -1.4572679 -0.4008352 -0.3932790 -0.3533581 -0.2421244 -0.2001323 0.2593034 0.2692442 0.3295379 0.3385606 0.3503411 0.3836341 0.3961637 0.4713764 0.4961159 0.5106275 0.5162441 0.5291443 0.5814821 0.6104557 0.6689598 0.7020595 0.7217139 0.8376666 0.8608545 0.8774449 0.8835959 0.9462453 1.0407740 1.1097957 1.1423343 1.1552270 1.1553071 1.1672297 1.1800633 1.1852426 1.1965941 1.2340545 1.2489208 1.2794543 1.3691410 1.3926752 1.4185678 1.4473983 1.4682269 1.4972610 1.5486968 1.6441688 1.6927468 1.7946284 1.8043683 1.8541237 1.8959697 1.9384508 1.9514639 1.9804140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 969 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 969 128 allocate hpanel 0.9 MB dimensions 969 128 allocate spanelus 0.9 MB dimensions 969 128 allocate slen 0.9 MB dimensions 969 128 allocate x2 0.9 MB dimensions 969 128 allocate legendre 12.3 MB dimensions 969 13 128 allocate al,bl (row) 0.3 MB dimensions 969 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 969 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6065.688 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 5686.583 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3466.107 Mflops Seclr4(Backtransform (CPU)) : 0.010 1713.604 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.88889 0.88889 71 MATRIX SIZE 969 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3516084 -3.3508903 -3.3471383 -3.3464146 -3.3435525 -3.3425843 -2.0038161 -2.0036988 -2.0036645 -2.0036611 -2.0036219 -2.0035918 -2.0029599 -2.0029029 -2.0025970 -2.0024993 -1.4581490 -0.4080461 -0.3706665 -0.3625575 -0.2437415 -0.2079897 0.2610176 0.2795390 0.3254065 0.3309303 0.3691751 0.3875423 0.3905190 0.4793001 0.4972238 0.5196782 0.5246537 0.5376951 0.5727806 0.5900993 0.6612280 0.6934472 0.7304286 0.8198565 0.8906129 0.8974130 0.9699838 0.9888608 0.9936003 1.0329624 1.0548903 1.1149603 1.1525668 1.1669961 1.1751935 1.1852071 1.1859836 1.2417569 1.2523224 1.2676650 1.3487708 1.3978352 1.4451725 1.4700205 1.5486282 1.5798366 1.5923183 1.6345940 1.7077329 1.7250717 1.7408322 1.7664988 1.8706070 1.8843220 1.8978225 1.9120640 1.9676291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 976 allocate HS 7.3 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 976 128 allocate hpanel 1.0 MB dimensions 976 128 allocate spanelus 1.0 MB dimensions 976 128 allocate slen 1.0 MB dimensions 976 128 allocate x2 1.0 MB dimensions 976 128 allocate legendre 12.4 MB dimensions 976 13 128 allocate al,bl (row) 0.3 MB dimensions 976 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 976 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6198.094 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6198.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3541.768 Mflops Seclr4(Backtransform (CPU)) : 0.010 1667.008 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.66667 1.00000 72 MATRIX SIZE 976 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3503323 -3.3502711 -3.3477999 -3.3477385 -3.3433362 -3.3427881 -2.0037783 -2.0037077 -2.0036819 -2.0036548 -2.0036498 -2.0036013 -2.0029584 -2.0029237 -2.0025794 -2.0024853 -1.4556122 -0.4177144 -0.3862300 -0.3509412 -0.2387337 -0.1903001 0.2409896 0.2594888 0.3376610 0.3431495 0.3491549 0.3676573 0.4152114 0.4633533 0.4868238 0.4921257 0.4923978 0.5141387 0.6091821 0.6239643 0.6680659 0.6807967 0.7228536 0.8198952 0.8685935 0.8721736 0.9005446 0.9145567 1.0922240 1.1081830 1.1286205 1.1689531 1.1729426 1.1817431 1.1945309 1.2351221 1.2364794 1.2532251 1.2916872 1.2979795 1.3320363 1.3665599 1.3775621 1.4073034 1.4554086 1.4796346 1.5489919 1.6454365 1.7030844 1.8502862 1.8777829 1.9057607 1.9437828 1.9553015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 974 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 1.0 MB dimensions 974 128 allocate hpanel 1.0 MB dimensions 974 128 allocate spanelus 1.0 MB dimensions 974 128 allocate slen 1.0 MB dimensions 974 128 allocate x2 1.0 MB dimensions 974 128 allocate legendre 12.4 MB dimensions 974 13 128 allocate al,bl (row) 0.3 MB dimensions 974 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 974 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6160.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6160.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3422.261 Mflops Seclr4(Backtransform (CPU)) : 0.010 1707.617 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.11111 0.77778 1.00000 73 MATRIX SIZE 974 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3515239 -3.3501729 -3.3478820 -3.3465224 -3.3434594 -3.3426701 -2.0037926 -2.0036892 -2.0036837 -2.0036597 -2.0036488 -2.0035952 -2.0029595 -2.0029141 -2.0025846 -2.0024889 -1.4567180 -0.3975919 -0.3920460 -0.3620724 -0.2395675 -0.1979261 0.2680781 0.2689409 0.3290808 0.3387827 0.3397565 0.3787336 0.3984189 0.4702700 0.4870730 0.5085763 0.5103881 0.5298425 0.5801906 0.6067990 0.6366478 0.7136155 0.7233899 0.7958035 0.8697588 0.9140502 0.9429941 0.9756459 1.0588018 1.0869199 1.0995442 1.1372909 1.1708172 1.1765658 1.1830614 1.1926001 1.1965889 1.2314761 1.2533362 1.2750822 1.3258657 1.3472104 1.4477179 1.4538450 1.5325634 1.5538711 1.5709515 1.6602897 1.6745393 1.7638618 1.7660689 1.8228164 1.9335241 1.9413741 1.9671008 1.9979724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5879.827 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5879.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3458.722 Mflops Seclr4(Backtransform (CPU)) : 0.020 850.705 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 1.00000 0.88889 74 MATRIX SIZE 959 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3515356 -3.3515356 -3.3464702 -3.3464702 -3.3436198 -3.3425229 -2.0038285 -2.0036955 -2.0036531 -2.0036531 -2.0035866 -2.0035866 -2.0029631 -2.0028873 -2.0026037 -2.0025146 -1.4592770 -0.4161628 -0.3562752 -0.3562752 -0.2478223 -0.2191535 0.2519852 0.2901756 0.3227527 0.3227527 0.3796303 0.4016463 0.4016463 0.4731392 0.5088751 0.5278969 0.5541680 0.5544778 0.5544778 0.5723581 0.6527329 0.7167710 0.7167710 0.8129947 0.8999849 0.9623574 0.9776250 1.0006390 1.0080241 1.0080241 1.0256061 1.0351472 1.0351472 1.1601062 1.1753008 1.1882520 1.1882520 1.2540697 1.2634846 1.2634846 1.3141430 1.4559309 1.5398964 1.5439499 1.5660907 1.5660907 1.6028169 1.6470159 1.6470159 1.7302495 1.7302495 1.7560436 1.8136474 1.8191178 1.8191178 1.8274166 1.8956632 1.9208843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 79 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5788.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 5788.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 3617.711 Mflops Seclr4(Backtransform (CPU)) : 0.010 1683.715 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.88889 1.00000 75 MATRIX SIZE 954 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3513924 -3.3513829 -3.3466329 -3.3466233 -3.3435852 -3.3425545 -2.0038205 -2.0036967 -2.0036641 -2.0036523 -2.0036045 -2.0035877 -2.0029468 -2.0028759 -2.0025951 -2.0025066 -1.4587099 -0.4123878 -0.3680418 -0.3554536 -0.2421544 -0.2162529 0.2580808 0.2813677 0.3242898 0.3281875 0.3832950 0.3838420 0.3967323 0.4759765 0.5079028 0.5234719 0.5385625 0.5428903 0.5548747 0.5897360 0.6699906 0.6962500 0.7181004 0.8331770 0.9108783 0.9153275 0.9252555 0.9526468 0.9954546 1.0513824 1.0718129 1.0856198 1.1067558 1.1692635 1.1760364 1.1782563 1.1893343 1.2505147 1.2538436 1.2675919 1.3311182 1.4627165 1.4924486 1.5097290 1.5178184 1.5248039 1.5955032 1.6238438 1.6989077 1.7278634 1.7540471 1.7880155 1.8293940 1.8337364 1.8702875 1.8970483 1.9214863 1.9727500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 75 ===> TOTAL CPU TIME: 0.9 (INIT = 0.0 + K-POINTS = 0.9) > SUM OF WALL CLOCK TIMES: 1.0 (INIT = 0.1 + K-POINTS = 0.9) Maximum WALL clock time: 72.5948309898376 Maximum CPU time: 71.9300000000000