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 = 0.2 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 211 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 211 128 allocate hpanel 0.2 MB dimensions 211 128 allocate spanelus 0.2 MB dimensions 211 128 allocate slen 0.2 MB dimensions 211 128 allocate x2 0.2 MB dimensions 211 128 allocate legendre 2.7 MB dimensions 211 13 128 allocate al,bl (row) 0.1 MB dimensions 211 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 211 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)) : 0.020 626.262 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 211 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -6.6223635 -6.6223635 -6.6122110 -6.6122110 -6.6122110 -2.3124473 -0.2453760 -0.2453760 -0.2453760 0.0473358 0.8908624 0.8908624 0.8908624 1.0647181 1.1602392 1.1602392 1.1602392 1.2727799 1.2727799 1.2727799 1.2847896 1.2847896 1.2847896 1.3062825 1.4763707 1.4763707 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 208 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 208 128 allocate hpanel 0.2 MB dimensions 208 128 allocate spanelus 0.2 MB dimensions 208 128 allocate slen 0.2 MB dimensions 208 128 allocate x2 0.2 MB dimensions 208 128 allocate legendre 2.6 MB dimensions 208 13 128 allocate al,bl (row) 0.1 MB dimensions 208 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 208 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)) : 0.010 899.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1199.855 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE 208 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.6223083 -6.6223083 -6.6121404 -6.6121404 -6.6121330 -2.3117886 -0.2655446 -0.2462316 -0.2462316 0.0685116 0.8747065 0.8858958 0.8858958 1.0632890 1.1524428 1.1524428 1.1605527 1.2288462 1.2494140 1.2494140 1.3067740 1.3067740 1.3121273 1.3553343 1.5180795 1.5180795 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)) : 0.000 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= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 223 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.6224716 -6.6224716 -6.6125377 -6.6122781 -6.6122781 -2.3099880 -0.3107681 -0.2485704 -0.2485704 0.1163461 0.8339931 0.8715390 0.8715390 1.0598792 1.1287822 1.1287822 1.1607476 1.1895616 1.2056318 1.2056318 1.3569654 1.3603858 1.3603858 1.4322092 1.6091970 1.6091970 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= 0.25000 0.25000 -0.25000 4 MATRIX SIZE 223 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.6224645 -6.6224645 -6.6125303 -6.6122646 -6.6122646 -2.3075093 -0.3596088 -0.2517195 -0.2517195 0.1687895 0.7844628 0.8529578 0.8529578 1.0648305 1.1128078 1.1128078 1.1617091 1.1674716 1.1722189 1.1722189 1.3999378 1.4310565 1.4310565 1.5263613 1.7187322 1.7187322 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)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1185.235 Mflops 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= 0.33333 0.33333 -0.33333 5 MATRIX SIZE 228 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.6225592 -6.6225592 -6.6123720 -6.6123720 -6.6123170 -2.3050125 -0.4002445 -0.2548431 -0.2548431 0.2132469 0.7383883 0.8344619 0.8344619 1.0751484 1.0995113 1.0995113 1.1502358 1.1502358 1.1575997 1.1628464 1.4320769 1.5058602 1.5058602 1.6279980 1.8317135 1.8317135 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)) : 0.020 759.375 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 225 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.6223808 -6.6223808 -6.6123326 -6.6123326 -6.6121879 -2.3031691 -0.4266353 -0.2570885 -0.2570885 0.2428690 0.7058695 0.8213951 0.8213951 1.0874070 1.0924608 1.0924608 1.1429420 1.1429420 1.1533499 1.1639855 1.4547205 1.5679402 1.5679402 1.7129861 1.9338089 1.9338089 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 240 allocate HS 0.4 MB allocate Z 1.8 MB allocate spanel 0.2 MB dimensions 240 128 allocate hpanel 0.2 MB dimensions 240 128 allocate spanelus 0.2 MB dimensions 240 128 allocate slen 0.2 MB dimensions 240 128 allocate x2 0.2 MB dimensions 240 128 allocate legendre 3.0 MB dimensions 240 13 128 allocate al,bl (row) 0.1 MB dimensions 240 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 240 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 1382.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 921.600 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE 240 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.6226699 -6.6226699 -6.6125518 -6.6125518 -6.6124978 -2.3024968 -0.4357726 -0.2579359 -0.2579359 0.2532751 0.6939873 0.8165784 0.8165784 1.0875044 1.0875044 1.0923729 1.1357436 1.1357436 1.1490883 1.1587893 1.4632913 1.5929658 1.5929658 1.7476470 1.9856812 1.9856812 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 207 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 207 128 allocate hpanel 0.2 MB dimensions 207 128 allocate spanelus 0.2 MB dimensions 207 128 allocate slen 0.2 MB dimensions 207 128 allocate x2 0.2 MB dimensions 207 128 allocate legendre 2.6 MB dimensions 207 13 128 allocate al,bl (row) 0.1 MB dimensions 207 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 207 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)) : 0.020 591.316 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE 207 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -6.6223086 -6.6222722 -6.6121938 -6.6120721 -6.6120721 -2.3115698 -0.2662396 -0.2492408 -0.2492408 0.0741965 0.8563848 0.8929164 0.8929164 1.0624211 1.1513926 1.1513926 1.1577059 1.2322224 1.2507061 1.2507061 1.2589238 1.3406139 1.3451861 1.3451861 1.4893840 1.5661511 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** 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)) : 0.020 671.846 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE 216 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6224020 -6.6223564 -6.6122383 -6.6122154 -6.6121273 -2.3101512 -0.2996428 -0.2534190 -0.2506882 0.1092171 0.8237625 0.8849163 0.8893452 1.0590317 1.1326436 1.1371140 1.1545787 1.1970631 1.2118695 1.2302667 1.2871914 1.3815530 1.3925967 1.4052592 1.5403573 1.6529149 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 26 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= 0.33333 0.16667 -0.16667 10 MATRIX SIZE 224 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6225038 -6.6224479 -6.6124851 -6.6123762 -6.6121999 -2.3079020 -0.3448117 -0.2576128 -0.2528601 0.1543050 0.7887734 0.8642351 0.8768318 1.0595291 1.1140859 1.1199758 1.1538252 1.1669501 1.1782103 1.1969922 1.3290974 1.4464593 1.4575506 1.4856427 1.6369956 1.7520191 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)) : 0.000 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= 0.41667 0.25000 -0.25000 11 MATRIX SIZE 226 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6225203 -6.6224716 -6.6124826 -6.6123848 -6.6122954 -2.3054115 -0.3861419 -0.2607094 -0.2568251 0.1953709 0.7557002 0.8431094 0.8587281 1.0692455 1.1021212 1.1059202 1.1480963 1.1507092 1.1606327 1.1725370 1.3762613 1.4974635 1.5290184 1.5937489 1.7521311 1.8492757 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= 0.50000 0.33333 -0.33333 12 MATRIX SIZE 226 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6225323 -6.6224202 -6.6123819 -6.6122921 -6.6122331 -2.3033496 -0.4159263 -0.2619274 -0.2615164 0.2251492 0.7282950 0.8307755 0.8400371 1.0825136 1.0940919 1.0972908 1.1398064 1.1426614 1.1546014 1.1644839 1.4227638 1.5334124 1.5861146 1.7027740 1.8713237 1.9328980 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 0.41667 -0.41667 13 MATRIX SIZE 228 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6224374 -6.6223973 -6.6124127 -6.6123619 -6.6122473 -2.3022833 -0.4301931 -0.2656232 -0.2609637 0.2401497 0.7123929 0.8258437 0.8302035 1.0883083 1.0906707 1.0939428 1.1359216 1.1401244 1.1520967 1.1614735 1.4566925 1.5510715 1.6047723 1.7736086 1.9647021 1.9859000 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)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 759.375 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE 225 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6223757 -6.6223522 -6.6123308 -6.6123154 -6.6121792 -2.3025073 -0.4273111 -0.2679868 -0.2580379 0.2385676 0.7128272 0.8194960 0.8401441 1.0893855 1.0918592 1.0922808 1.1398446 1.1401586 1.1533437 1.1625726 1.4585477 1.5588646 1.5740227 1.7563155 1.9557582 1.9699589 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= 0.75000 0.58333 -0.58333 15 MATRIX SIZE 227 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6225385 -6.6224981 -6.6123759 -6.6123520 -6.6122991 -2.3039620 -0.4076987 -0.2679084 -0.2539385 0.2200002 0.7307476 0.8223737 0.8572395 1.0794738 1.0960996 1.0980477 1.1421102 1.1459092 1.1568970 1.1623644 1.4327342 1.5088919 1.5481003 1.6669046 1.8541685 1.9030756 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)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 513.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.66667 -0.66667 16 MATRIX SIZE 226 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6225462 -6.6225274 -6.6124966 -6.6123417 -6.6122434 -2.3062421 -0.3738676 -0.2652205 -0.2497085 0.1861244 0.7630172 0.8338022 0.8761329 1.0670992 1.1053214 1.1097248 1.1516391 1.1606527 1.1666922 1.1678922 1.3992689 1.4336685 1.5070014 1.5558428 1.7389096 1.8072108 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 222 allocate HS 0.4 MB allocate Z 1.7 MB allocate spanel 0.2 MB dimensions 222 128 allocate hpanel 0.2 MB dimensions 222 128 allocate spanelus 0.2 MB dimensions 222 128 allocate slen 0.2 MB dimensions 222 128 allocate x2 0.2 MB dimensions 222 128 allocate legendre 2.8 MB dimensions 222 13 128 allocate al,bl (row) 0.1 MB dimensions 222 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 222 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)) : 0.020 729.403 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE 222 WEIGHT=24.00 PGR: EIGENVALUES ARE: -6.6224307 -6.6224286 -6.6124993 -6.6123071 -6.6121540 -2.3087245 -0.3311362 -0.2602316 -0.2464985 0.1417542 0.8040178 0.8515435 0.8904106 1.0596130 1.1184704 1.1251861 1.1560375 1.1814515 1.1886252 1.1931763 1.3647589 1.3672695 1.4466111 1.4505012 1.6318393 1.7013411 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** Matrix size 210 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 210 128 allocate hpanel 0.2 MB dimensions 210 128 allocate spanelus 0.2 MB dimensions 210 128 allocate slen 0.2 MB dimensions 210 128 allocate x2 0.2 MB dimensions 210 128 allocate legendre 2.7 MB dimensions 210 13 128 allocate al,bl (row) 0.1 MB dimensions 210 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 210 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)) : 0.010 308.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 617.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE 210 WEIGHT=12.00 PGR: EIGENVALUES ARE: -6.6223389 -6.6222705 -6.6122413 -6.6120755 -6.6120541 -2.3107495 -0.2897000 -0.2532887 -0.2452174 0.0967743 0.8454265 0.8705066 0.8945406 1.0612529 1.1368685 1.1447758 1.1591366 1.2136791 1.2181778 1.2232835 1.3142962 1.3432081 1.3666618 1.3860940 1.5473021 1.5995316 0 EIGENVALUES BELOW THE ENERGY -11.70000 ******************************************************** NUMBER OF K-POINTS: 18 ===> TOTAL CPU TIME: 0.2 (INIT = 0.2 + K-POINTS = 0.1) > SUM OF WALL CLOCK TIMES: 0.3 (INIT = 0.2 + K-POINTS = 0.1) Maximum WALL clock time: 1.90729188919067 Maximum CPU time: 1.51000000000000