PuN-PM 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 7.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.10789 0.10789 0.10789 0.10789 -0.10789 0.10789 0.10789 0.10789 -0.10789 0.00000 4.63455 4.63455 4.63455 0.00000 4.63455 4.63455 4.63455 0.00000 :E2_0001: E( 2)= 0.3000 APW+lo :E2_0001: E( 2)= -6.6300 E(BOTTOM)= -6.695 E(TOP)= -6.565 LOCAL ORBITAL :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.2900 E(BOTTOM)= -3.450 E(TOP)= -1.130 LOCAL ORBITAL :E1_0001: E( 1)= -1.3800 E(BOTTOM)= -1.650 E(TOP)= -200.000 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6000 E(BOTTOM)= 0.440 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.342844E+00 0.120605E+01 0.208607E+00 0.464236E-02 0.577979E-01 6 6 6 1 0.596516E+00 -0.104157E+00 -0.128083E+00 -0.396761E+00 0.129244E-01 4 4 4 2 -0.758015E+00 -0.214079E+00 0.785383E-01 0.352037E+00 0.557291E-02 3 3 3 3 -0.419449E+00 0.813102E-01 0.299782E+00 0.538076E+00 0.936353E-01 1 1 1 4 0.100425E+01 0.140352E+01 -0.548841E-01 -0.325656E+00 0.236049E-02 0 0 0 5 0.117366E+01 0.242643E+01 -0.338897E-01 -0.283070E+00 0.647905E-03 0 0 0 6 0.129700E+01 0.344394E+01 -0.254128E-01 -0.260222E+00 0.305794E-03 0 0 0 7 0.140214E+01 0.450363E+01 -0.203476E-01 -0.243635E+00 0.171664E-03 0 0 0 8 0.149643E+01 0.561471E+01 -0.169032E-01 -0.230458E+00 0.106071E-03 0 0 0 9 0.158317E+01 0.677930E+01 -0.143915E-01 -0.219500E+00 0.698533E-04 0 0 0 10 0.166418E+01 0.799728E+01 -0.124753E-01 -0.210128E+00 0.481920E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.284102E+00 0.542349E+00 0.816337E+00 -0.138425E+00 0 5 0 1 0.346920E+00 -0.747456E+00 0.975466E+00 0.250043E-01 0 4 0 2 0.611812E-01 -0.133008E+00 0.655526E-01 -0.279546E-01 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.93004 -1.52850 0.00000 LO COEFFICIENT: l,A,B,C 0 0.47530 0.00000 0.57357 LO COEFFICIENT: l,A,B,C 1 0.88377 4.11593 0.00000 LO COEFFICIENT: l,A,B,C 1 1.28885 0.00000 -2.21613 LO COEFFICIENT: l,A,B,C 2 0.81134 7.83067 0.00000 LO COEFFICIENT: l,A,B,C 2 0.08003 0.00000 0.99156 LO COEFFICIENT: l,A,B,C 3 0.91929 1.28624 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 = 26 :E0_0002: E( 0)= -0.8800 E(BOTTOM)= -0.880 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.627908E+00 0.160918E-03 0.202684E+00 0.491481E+00 0.320933E-01 1 1 1 1 0.594576E+00 -0.804359E-01 -0.231268E+00 -0.487829E+00 0.466837E-01 0 0 0 2 0.103042E+01 0.986745E+00 -0.690046E-01 -0.365608E+00 0.287568E-02 0 0 0 3 0.121167E+01 0.191830E+01 -0.443632E-01 -0.324951E+00 0.942237E-03 0 0 0 4 0.135536E+01 0.293683E+01 -0.326216E-01 -0.298390E+00 0.429998E-03 0 0 0 5 0.148105E+01 0.405384E+01 -0.255323E-01 -0.278256E+00 0.229442E-03 0 0 0 6 0.159515E+01 0.526659E+01 -0.207668E-01 -0.262019E+00 0.134874E-03 0 0 0 7 0.170077E+01 0.657022E+01 -0.173513E-01 -0.248459E+00 0.848627E-04 0 0 0 8 0.179973E+01 0.795982E+01 -0.147932E-01 -0.236869E+00 0.562030E-04 0 0 0 9 0.189323E+01 0.943094E+01 -0.128139E-01 -0.226793E+00 0.387566E-04 0 0 0 10 0.198213E+01 0.109796E+02 -0.112430E-01 -0.217916E+00 0.276185E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.343919E+00 0.562123E+00 0.968994E+00 0.442251E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87437 2.70876 0.00000 LO COEFFICIENT: l,A,B,C 0 1.12150 0.00000 -2.04756 LO COEFFICIENT: l,A,B,C 1 0.87418 2.24747 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 26 CPTIME ATPAR = 0.1 R-MT= 2.0000000 1.8000000 FRACTIONAL VOLUME WITHIN MT= 0.1683156 0.1227021 ONE/UNIT CELL VOLUME= 0.502279997E-02 LATTICE CONSTANTS ARE: 9.26911 9.26911 9.26911 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.14404 K= -1 -1 -1 IND= 8 1. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.03185 2. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.03185 3. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.03185 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.03185 5. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.03185 6. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.03185 7. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.03185 8. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.03185 K= 0 0 -2 IND= 6 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.07988 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.07988 3. WAVE= 2 0 0 TAUP= 1.00000 WARPING= -0.07988 4. WAVE= -2 0 0 TAUP= 1.00000 WARPING= -0.07988 5. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.07988 6. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.07988 K= 0 -2 -2 IND=12 1. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.02424 2. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.02424 3. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.02424 4. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.02424 5. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.02424 6. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.02424 7. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.02424 8. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.02424 9. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.02424 10. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.02424 11. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.02424 12. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.02424 K= -1 -1 -3 IND=24 1. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.03085 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.03085 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.03085 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.03085 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.03085 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.03085 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.03085 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.03085 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.03085 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.03085 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.03085 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.03085 13. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.03085 14. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.03085 15. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.03085 16. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.03085 17. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.03085 18. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.03085 19. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.03085 20. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.03085 21. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.03085 22. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.03085 23. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.03085 24. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.03085 K= -2 -2 -2 IND= 8 1. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.02485 2. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.02485 3. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.02485 4. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.02485 5. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.02485 6. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.02485 7. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.02485 8. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.02485 K= 0 0 -4 IND= 6 1. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.01195 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.01195 3. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.01195 4. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.01195 5. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.01195 6. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.01195 K= -1 -3 -3 IND=24 1. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.01059 2. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.01059 3. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.01059 4. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.01059 5. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.01059 6. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.01059 7. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.01059 8. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.01059 9. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.01059 10. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.01059 11. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.01059 12. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.01059 13. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.01059 14. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.01059 15. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.01059 16. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.01059 17. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.01059 18. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.01059 19. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.01059 20. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.01059 21. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.01059 22. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.01059 23. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.01059 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.01059 K= 0 -2 -4 IND=24 Matrix size 216 allocate HS 0.4 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 216 128 allocate hpanel 0.2 MB dimensions 216 128 allocate spanelus 0.2 MB dimensions 216 128 allocate slen 0.2 MB dimensions 216 128 allocate x2 0.2 MB dimensions 216 128 allocate legendre 2.7 MB dimensions 216 13 128 allocate al,bl (row) 0.1 MB dimensions 216 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 216 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1007.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1343.693 Mflops Seclr4(Backtransform (CPU)) : 0.010 30.326 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE 216 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -6.6226215 -6.6222343 -6.6121721 -6.6121721 -6.6121599 -2.3091766 -0.3073737 -0.2596608 -0.2596608 0.1215288 0.8016072 0.8992033 0.8992033 1.0542873 1.1319795 1.1319795 1.1436473 1.1776805 1.2268752 1.2440718 1.2440718 1.3946181 1.4450934 1.4450934 1.5243845 1.7262494 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 223 allocate HS 0.4 MB allocate Z 1.7 MB allocate spanel 0.2 MB dimensions 223 128 allocate hpanel 0.2 MB dimensions 223 128 allocate spanelus 0.2 MB dimensions 223 128 allocate slen 0.2 MB dimensions 223 128 allocate x2 0.2 MB dimensions 223 128 allocate legendre 2.8 MB dimensions 223 13 128 allocate al,bl (row) 0.1 MB dimensions 223 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 223 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 369.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 739.304 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE 223 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6225862 -6.6224006 -6.6123941 -6.6123841 -6.6121308 -2.3073152 -0.3366686 -0.2656190 -0.2639635 0.1442254 0.7888900 0.8934273 0.8983336 1.0505145 1.1171925 1.1224167 1.1386144 1.1565609 1.1933930 1.2278980 1.2653462 1.4534494 1.5027090 1.5063886 1.5794768 1.8053030 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 225 allocate HS 0.4 MB allocate Z 1.7 MB allocate spanel 0.2 MB dimensions 225 128 allocate hpanel 0.2 MB dimensions 225 128 allocate spanelus 0.2 MB dimensions 225 128 allocate slen 0.2 MB dimensions 225 128 allocate x2 0.2 MB dimensions 225 128 allocate legendre 2.9 MB dimensions 225 13 128 allocate al,bl (row) 0.1 MB dimensions 225 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 225 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1139.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1518.750 Mflops Seclr4(Backtransform (CPU)) : 0.010 32.906 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE 225 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6224642 -6.6224369 -6.6124492 -6.6124034 -6.6122080 -2.3050544 -0.3707948 -0.2697326 -0.2690832 0.1683948 0.7844308 0.8746646 0.8874968 1.0567413 1.1056752 1.1118599 1.1383064 1.1421528 1.1684389 1.1997329 1.2982613 1.5310933 1.5717965 1.5732012 1.6781923 1.8782200 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 228 allocate HS 0.4 MB allocate Z 1.7 MB allocate spanel 0.2 MB dimensions 228 128 allocate hpanel 0.2 MB dimensions 228 128 allocate spanelus 0.2 MB dimensions 228 128 allocate slen 0.2 MB dimensions 228 128 allocate x2 0.2 MB dimensions 228 128 allocate legendre 2.9 MB dimensions 228 13 128 allocate al,bl (row) 0.1 MB dimensions 228 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 228 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 395.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 790.157 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE 228 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6224833 -6.6224481 -6.6125062 -6.6123780 -6.6123159 -2.3029999 -0.3985504 -0.2767935 -0.2709948 0.1894438 0.7777899 0.8611785 0.8700414 1.0692081 1.0973190 1.1030270 1.1320671 1.1364256 1.1581487 1.1772651 1.3408441 1.5552201 1.6245918 1.6845097 1.7971060 1.9420247 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 227 allocate HS 0.4 MB allocate Z 1.7 MB allocate spanel 0.2 MB dimensions 227 128 allocate hpanel 0.2 MB dimensions 227 128 allocate spanelus 0.2 MB dimensions 227 128 allocate slen 0.2 MB dimensions 227 128 allocate x2 0.2 MB dimensions 227 128 allocate legendre 2.9 MB dimensions 227 13 128 allocate al,bl (row) 0.1 MB dimensions 227 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 227 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 25 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 389.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 779.806 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE 227 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6224163 -6.6223754 -6.6124823 -6.6123350 -6.6122107 -2.3017091 -0.4146521 -0.2851151 -0.2690907 0.2054100 0.7618985 0.8507513 0.8658846 1.0817337 1.0932892 1.0986781 1.1301665 1.1368364 1.1536291 1.1659125 1.3958601 1.5401292 1.6377329 1.7804991 1.9093425 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 234 allocate HS 0.4 MB allocate Z 1.8 MB allocate spanel 0.2 MB dimensions 234 128 allocate hpanel 0.2 MB dimensions 234 128 allocate spanelus 0.2 MB dimensions 234 128 allocate slen 0.2 MB dimensions 234 128 allocate x2 0.2 MB dimensions 234 128 allocate legendre 3.0 MB dimensions 234 13 128 allocate al,bl (row) 0.1 MB dimensions 234 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 234 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 25 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1281.290 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 854.194 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE 234 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6225946 -6.6225086 -6.6125159 -6.6124553 -6.6124043 -2.3015424 -0.4170158 -0.2912891 -0.2644986 0.2143654 0.7464240 0.8344911 0.8814384 1.0868694 1.0922420 1.0937488 1.1289297 1.1350832 1.1521023 1.1584007 1.4523607 1.5060426 1.6031310 1.7767825 1.9666736 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 227 allocate HS 0.4 MB allocate Z 1.7 MB allocate spanel 0.2 MB dimensions 227 128 allocate hpanel 0.2 MB dimensions 227 128 allocate spanelus 0.2 MB dimensions 227 128 allocate slen 0.2 MB dimensions 227 128 allocate x2 0.2 MB dimensions 227 128 allocate legendre 2.9 MB dimensions 227 13 128 allocate al,bl (row) 0.1 MB dimensions 227 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 227 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 389.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 779.806 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.50000 25 MATRIX SIZE 227 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6224606 -6.6224363 -6.6124286 -6.6122815 -6.6122600 -2.3025391 -0.4059305 -0.2928482 -0.2583017 0.2133839 0.7409509 0.8253048 0.8976721 1.0845925 1.0922035 1.0983823 1.1368007 1.1407319 1.1575780 1.1579984 1.4458691 1.5201293 1.5379686 1.6887263 1.9512229 1.9561599 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 232 allocate HS 0.4 MB allocate Z 1.8 MB allocate spanel 0.2 MB dimensions 232 128 allocate hpanel 0.2 MB dimensions 232 128 allocate spanelus 0.2 MB dimensions 232 128 allocate slen 0.2 MB dimensions 232 128 allocate x2 0.2 MB dimensions 232 128 allocate legendre 2.9 MB dimensions 232 13 128 allocate al,bl (row) 0.1 MB dimensions 232 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 232 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 554.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE 232 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6226173 -6.6225939 -6.6125898 -6.6124315 -6.6123306 -2.3044314 -0.3842356 -0.2880659 -0.2522015 0.1996118 0.7492258 0.8251419 0.9070788 1.0702869 1.0983432 1.1048342 1.1435218 1.1476466 1.1592200 1.1647429 1.4140779 1.4657029 1.5212350 1.6006508 1.8295700 1.8880337 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 230 allocate HS 0.4 MB allocate Z 1.8 MB allocate spanel 0.2 MB dimensions 230 128 allocate hpanel 0.2 MB dimensions 230 128 allocate spanelus 0.2 MB dimensions 230 128 allocate slen 0.2 MB dimensions 230 128 allocate x2 0.2 MB dimensions 230 128 allocate legendre 2.9 MB dimensions 230 13 128 allocate al,bl (row) 0.1 MB dimensions 230 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 230 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 405.567 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 811.133 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE 230 WEIGHT=12.00 PGR: EIGENVALUES ARE: -6.6226230 -6.6225099 -6.6125732 -6.6124653 -6.6122351 -2.3066956 -0.3571598 -0.2763287 -0.2478493 0.1735667 0.7713711 0.8344883 0.9051223 1.0608888 1.1070023 1.1146242 1.1483887 1.1640822 1.1716762 1.1786300 1.3904585 1.4037534 1.4757876 1.5318098 1.7128000 1.7990881 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 232 allocate HS 0.4 MB allocate Z 1.8 MB allocate spanel 0.2 MB dimensions 232 128 allocate hpanel 0.2 MB dimensions 232 128 allocate spanelus 0.2 MB dimensions 232 128 allocate slen 0.2 MB dimensions 232 128 allocate x2 0.2 MB dimensions 232 128 allocate legendre 2.9 MB dimensions 232 13 128 allocate al,bl (row) 0.1 MB dimensions 232 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 232 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1248.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1664.956 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE 232 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -6.6225967 -6.6225950 -6.6126088 -6.6126088 -6.6122406 -2.3059048 -0.3440207 -0.2735452 -0.2735452 0.1380214 0.8028202 0.9103717 0.9103717 1.0395929 1.1194025 1.1205615 1.1205615 1.1401178 1.1909012 1.2414240 1.2414240 1.4627612 1.5672980 1.5672980 1.5716526 1.8566967 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 231 allocate HS 0.4 MB allocate Z 1.8 MB allocate spanel 0.2 MB dimensions 231 128 allocate hpanel 0.2 MB dimensions 231 128 allocate spanelus 0.2 MB dimensions 231 128 allocate slen 0.2 MB dimensions 231 128 allocate x2 0.2 MB dimensions 231 128 allocate legendre 2.9 MB dimensions 231 13 128 allocate al,bl (row) 0.1 MB dimensions 231 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 231 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 410.880 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 821.759 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE 231 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6226462 -6.6223550 -6.6125877 -6.6125428 -6.6123131 -2.3040362 -0.3631113 -0.2808466 -0.2793343 0.1375106 0.8276307 0.9070212 0.9110013 1.0384143 1.1083782 1.1165859 1.1246054 1.1303360 1.1720596 1.2275460 1.2521045 1.5217779 1.6248975 1.6254730 1.6316081 1.8998829 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 227 allocate HS 0.4 MB allocate Z 1.7 MB allocate spanel 0.2 MB dimensions 227 128 allocate hpanel 0.2 MB dimensions 227 128 allocate spanelus 0.2 MB dimensions 227 128 allocate slen 0.2 MB dimensions 227 128 allocate x2 0.2 MB dimensions 227 128 allocate legendre 2.9 MB dimensions 227 13 128 allocate al,bl (row) 0.1 MB dimensions 227 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 227 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 779.806 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE 227 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6224938 -6.6223866 -6.6125428 -6.6123476 -6.6121971 -2.3022110 -0.3818783 -0.2921771 -0.2816030 0.1448092 0.8446956 0.8987578 0.9014527 1.0500451 1.1001586 1.1120062 1.1237470 1.1275349 1.1607889 1.2043701 1.2764154 1.5869285 1.6745843 1.6750726 1.7272485 1.9485560 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 227 allocate HS 0.4 MB allocate Z 1.7 MB allocate spanel 0.2 MB dimensions 227 128 allocate hpanel 0.2 MB dimensions 227 128 allocate spanelus 0.2 MB dimensions 227 128 allocate slen 0.2 MB dimensions 227 128 allocate x2 0.2 MB dimensions 227 128 allocate legendre 2.9 MB dimensions 227 13 128 allocate al,bl (row) 0.1 MB dimensions 227 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 227 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 25 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1169.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 779.806 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.25000 -0.25000 31 MATRIX SIZE 227 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6224618 -6.6224029 -6.6125430 -6.6123428 -6.6121643 -2.3009223 -0.3935881 -0.3069217 -0.2798103 0.1592276 0.8274477 0.8833927 0.9138819 1.0681397 1.0958765 1.1050456 1.1224266 1.1282251 1.1542204 1.1824256 1.3168643 1.5791892 1.6856056 1.7463335 1.8361111 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 224 allocate HS 0.4 MB allocate Z 1.7 MB allocate spanel 0.2 MB dimensions 224 128 allocate hpanel 0.2 MB dimensions 224 128 allocate spanelus 0.2 MB dimensions 224 128 allocate slen 0.2 MB dimensions 224 128 allocate x2 0.2 MB dimensions 224 128 allocate legendre 2.8 MB dimensions 224 13 128 allocate al,bl (row) 0.1 MB dimensions 224 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 224 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 25 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1123.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 749.295 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 -0.33333 32 MATRIX SIZE 224 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6224620 -6.6222887 -6.6123728 -6.6122568 -6.6120809 -2.3005211 -0.3968642 -0.3192670 -0.2743461 0.1772029 0.7972642 0.8617510 0.9326303 1.0809652 1.0964602 1.1018475 1.1239224 1.1328623 1.1535782 1.1689641 1.3766545 1.5292316 1.6507159 1.7613351 1.9228780 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 228 allocate HS 0.4 MB allocate Z 1.7 MB allocate spanel 0.2 MB dimensions 228 128 allocate hpanel 0.2 MB dimensions 228 128 allocate spanelus 0.2 MB dimensions 228 128 allocate slen 0.2 MB dimensions 228 128 allocate x2 0.2 MB dimensions 228 128 allocate legendre 2.9 MB dimensions 228 13 128 allocate al,bl (row) 0.1 MB dimensions 228 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 228 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 25 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 526.771 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.41667 33 MATRIX SIZE 228 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6225456 -6.6224692 -6.6123821 -6.6122759 -6.6122280 -2.3011230 -0.3945382 -0.3218667 -0.2665785 0.1935178 0.7698751 0.8416078 0.9396190 1.0875903 1.0929001 1.0980622 1.1283376 1.1350910 1.1567386 1.1586315 1.4485233 1.4789970 1.5877168 1.6948778 1.9607933 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 226 allocate HS 0.4 MB allocate Z 1.7 MB allocate spanel 0.2 MB dimensions 226 128 allocate hpanel 0.2 MB dimensions 226 128 allocate spanelus 0.2 MB dimensions 226 128 allocate slen 0.2 MB dimensions 226 128 allocate x2 0.2 MB dimensions 226 128 allocate legendre 2.9 MB dimensions 226 13 128 allocate al,bl (row) 0.1 MB dimensions 226 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 226 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1154.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 769.545 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.50000 34 MATRIX SIZE 226 WEIGHT=12.00 PGR: EIGENVALUES ARE: -6.6224535 -6.6224244 -6.6123824 -6.6122450 -6.6121813 -2.3025546 -0.3904318 -0.3101598 -0.2584344 0.2024237 0.7521593 0.8283897 0.9307405 1.0805341 1.0933391 1.1016330 1.1374987 1.1413477 1.1572584 1.1642499 1.4410925 1.5059355 1.5207368 1.6331407 1.9451422 1.9700557 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 232 allocate HS 0.4 MB allocate Z 1.8 MB allocate spanel 0.2 MB dimensions 232 128 allocate hpanel 0.2 MB dimensions 232 128 allocate spanelus 0.2 MB dimensions 232 128 allocate slen 0.2 MB dimensions 232 128 allocate x2 0.2 MB dimensions 232 128 allocate legendre 2.9 MB dimensions 232 13 128 allocate al,bl (row) 0.1 MB dimensions 232 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 232 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1248.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 832.478 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE 232 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -6.6226218 -6.6224582 -6.6126467 -6.6126467 -6.6122058 -2.3026245 -0.3677781 -0.2869971 -0.2869971 0.1124678 0.8779159 0.9240510 0.9240510 1.0260131 1.1054357 1.1181816 1.1181816 1.1195295 1.1650075 1.2442566 1.2442566 1.5370588 1.6210138 1.6895993 1.6895993 1.9070315 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 233 allocate HS 0.4 MB allocate Z 1.8 MB allocate spanel 0.2 MB dimensions 233 128 allocate hpanel 0.2 MB dimensions 233 128 allocate spanelus 0.2 MB dimensions 233 128 allocate slen 0.2 MB dimensions 233 128 allocate x2 0.2 MB dimensions 233 128 allocate legendre 3.0 MB dimensions 233 13 128 allocate al,bl (row) 0.1 MB dimensions 233 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 233 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 26 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 843.289 Mflops Seclr4(Backtransform (CPU)) : 0.010 35.288 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE 233 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6226747 -6.6225051 -6.6126405 -6.6125296 -6.6122700 -2.3011949 -0.3760976 -0.2968381 -0.2908925 0.1030320 0.9099576 0.9240820 0.9331101 1.0277501 1.0992524 1.1128159 1.1180939 1.1203640 1.1569551 1.2316860 1.2497637 1.5903816 1.6700941 1.7186672 1.7355740 1.9304367 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** NUMBER OF K-POINTS: 18 ===> TOTAL CPU TIME: 0.2 (INIT = 0.1 + K-POINTS = 0.1) > SUM OF WALL CLOCK TIMES: 0.2 (INIT = 0.2 + K-POINTS = 0.1) Maximum WALL clock time: 1.99152803421021 Maximum CPU time: 1.60000000000000