NpCoGa5( PRb 69 , 184411 2004 Colineau) 0 P 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 4 0.12502 0.00000 0.00000 0.00000 0.12502 0.00000 0.00000 0.00000 0.07799 7.99849 0.00000 0.00000 0.00000 7.99849 0.00000 0.00000 0.00000 12.82158 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7330 E(BOTTOM)= -3.042 E(TOP)= -2.424 LOCAL ORBITAL :E1_0001: E( 1)= -0.7460 E(BOTTOM)= -1.468 E(TOP)= -0.024 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6300 E(BOTTOM)= 0.350 E(TOP)= 0.910 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.547111E+00 0.323931E+00 -0.264321E-02 -0.294009E+00 0.411744E-01 6 6 6 1 0.206354E+00 -0.298486E+00 -0.266042E+00 -0.390593E+00 0.118529E+00 4 4 4 2 -0.471281E+00 0.985093E-02 0.123847E+00 0.336939E+00 0.239220E-01 3 3 3 3 -0.149557E+00 0.155333E+00 0.518132E+00 0.531991E+00 0.557268E+00 1 1 1 4 0.748427E+00 0.929950E+00 -0.542259E-01 -0.281161E+00 0.416655E-02 0 0 0 5 0.856444E+00 0.149063E+01 -0.358849E-01 -0.249272E+00 0.137594E-02 0 0 0 6 0.939966E+00 0.206164E+01 -0.274344E-01 -0.230382E+00 0.682423E-03 0 0 0 7 0.101255E+01 0.266059E+01 -0.221818E-01 -0.216288E+00 0.392652E-03 0 0 0 8 0.107829E+01 0.329086E+01 -0.185370E-01 -0.204936E+00 0.246267E-03 0 0 0 9 0.113914E+01 0.395295E+01 -0.158458E-01 -0.195418E+00 0.163807E-03 0 0 0 10 0.119621E+01 0.464641E+01 -0.137754E-01 -0.187232E+00 0.113818E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.132680E+00 0.191652E+00 0.304642E+00 -0.181871E+00 0 5 0 1 -0.953189E-01 -0.607909E+00 0.919466E+00 0.135194E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.02380 4.92678 0.00000 LO COEFFICIENT: l,A,B,C 0 0.22078 0.00000 0.91038 LO COEFFICIENT: l,A,B,C 1 0.96615 0.74938 0.00000 LO COEFFICIENT: l,A,B,C 1 0.32162 0.00000 0.69626 LO COEFFICIENT: l,A,B,C 2 0.86181 3.27949 0.00000 LO COEFFICIENT: l,A,B,C 3 0.97756 0.28217 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)= 0.3000 APW+lo :E0_0002: E( 0)= -6.3590 E(BOTTOM)= -6.364 E(TOP)= -6.354 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.6645 E(BOTTOM)= -3.683 E(TOP)= -3.646 LOCAL ORBITAL :E2_0002: E( 2)= 0.4825 E(BOTTOM)= 0.280 E(TOP)= 0.685 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.444921E+00 0.121174E+00 0.133594E+00 0.332022E+00 0.279592E-01 3 3 3 1 0.541770E+00 0.989652E-01 -0.981005E-01 -0.320476E+00 0.160626E-01 2 2 2 2 0.146944E+00 -0.116342E+00 -0.705855E+00 -0.556799E+00 0.116583E+01 0 0 0 3 0.724819E+00 0.739265E+00 -0.582557E-01 -0.285556E+00 0.457498E-02 0 0 0 4 0.825278E+00 0.122043E+01 -0.404420E-01 -0.258413E+00 0.177024E-02 0 0 0 5 0.908232E+00 0.173695E+01 -0.310280E-01 -0.239803E+00 0.893725E-03 0 0 0 6 0.981991E+00 0.229369E+01 -0.249850E-01 -0.225262E+00 0.511277E-03 0 0 0 7 0.104955E+01 0.289003E+01 -0.207510E-01 -0.213295E+00 0.316586E-03 0 0 0 8 0.111245E+01 0.352441E+01 -0.176220E-01 -0.203149E+00 0.207476E-03 0 0 0 9 0.117163E+01 0.419510E+01 -0.152220E-01 -0.194374E+00 0.142013E-03 0 0 0 10 0.122774E+01 0.490050E+01 -0.133287E-01 -0.186672E+00 0.100642E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.134601E-01 -0.320343E-01 0.115650E-01 -0.975242E-02 0 2 0 1 -0.302316E-01 0.504449E-01 0.466027E-01 -0.342989E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87367 2.90965 0.00000 LO COEFFICIENT: l,A,B,C 0 0.03023 0.00000 0.99919 LO COEFFICIENT: l,A,B,C 1 0.81926 4.52445 0.00000 LO COEFFICIENT: l,A,B,C 1 0.05557 0.00000 0.99587 LO COEFFICIENT: l,A,B,C 2 0.97566 0.20311 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 = 36 :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -6.3105 E(BOTTOM)= -6.322 E(TOP)= -6.299 LOCAL ORBITAL :E2_0003: E( 2)= -0.4830 E(BOTTOM)= -0.610 E(TOP)= -0.356 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.446569E+00 0.306447E+00 0.154809E+00 0.360673E+00 0.267981E-01 3 3 3 1 0.592815E+00 0.391571E-02 -0.111113E+00 -0.352466E+00 0.135887E-01 2 2 2 2 0.113811E+00 -0.118286E+00 -0.887569E+00 -0.910059E+00 0.117842E+01 0 0 0 3 0.853753E+00 0.948977E+00 -0.578294E-01 -0.308499E+00 0.322537E-02 0 0 0 4 0.980682E+00 0.161396E+01 -0.391354E-01 -0.277012E+00 0.117430E-02 0 0 0 5 0.108288E+01 0.232008E+01 -0.297143E-01 -0.256196E+00 0.577927E-03 0 0 0 6 0.117279E+01 0.307771E+01 -0.237936E-01 -0.240209E+00 0.325996E-03 0 0 0 7 0.125465E+01 0.388726E+01 -0.196951E-01 -0.227182E+00 0.200118E-03 0 0 0 8 0.133061E+01 0.474716E+01 -0.166890E-01 -0.216209E+00 0.130405E-03 0 0 0 9 0.140192E+01 0.565545E+01 -0.143947E-01 -0.206760E+00 0.889134E-04 0 0 0 10 0.146942E+01 0.661013E+01 -0.125912E-01 -0.198491E+00 0.628385E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.226089E-01 0.515463E-01 0.221584E-01 -0.133096E-01 0 1 0 2 -0.472446E+00 -0.503517E+00 0.693029E+00 0.781507E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.90425 2.60844 0.00000 LO COEFFICIENT: l,A,B,C 1 0.84917 4.53052 0.00000 LO COEFFICIENT: l,A,B,C 1 0.03808 0.00000 0.99843 LO COEFFICIENT: l,A,B,C 2 0.99045 0.12700 0.00000 LO COEFFICIENT: l,A,B,C 2 0.84760 0.00000 0.20418 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 = 36 :E1_0004: E( 1)= 0.3000 APW+lo :E1_0004: E( 1)= -6.3250 E(BOTTOM)= -6.336 E(TOP)= -6.314 LOCAL ORBITAL :E2_0004: E( 2)= -0.4990 E(BOTTOM)= -0.626 E(TOP)= -0.372 APW+lo :E2_0004: E( 2)= 0.3000 LOCAL ORBITAL :E0_0004: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.443945E+00 0.313361E+00 0.155349E+00 0.360013E+00 0.269948E-01 3 3 3 1 0.590862E+00 -0.310962E-02 -0.111487E+00 -0.352308E+00 0.136810E-01 2 2 2 2 0.114811E+00 -0.117649E+00 -0.886529E+00 -0.908117E+00 0.117633E+01 0 0 0 3 0.852642E+00 0.942324E+00 -0.579670E-01 -0.308602E+00 0.324285E-02 0 0 0 4 0.979885E+00 0.160773E+01 -0.391964E-01 -0.277089E+00 0.117849E-02 0 0 0 5 0.108225E+01 0.231416E+01 -0.297491E-01 -0.256257E+00 0.579484E-03 0 0 0 6 0.117227E+01 0.307206E+01 -0.238157E-01 -0.240258E+00 0.326698E-03 0 0 0 7 0.125421E+01 0.388182E+01 -0.197101E-01 -0.227223E+00 0.200474E-03 0 0 0 8 0.133023E+01 0.474193E+01 -0.166997E-01 -0.216243E+00 0.130602E-03 0 0 0 9 0.140159E+01 0.565039E+01 -0.144026E-01 -0.206789E+00 0.890284E-04 0 0 0 10 0.146913E+01 0.660524E+01 -0.125972E-01 -0.198516E+00 0.629092E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.221712E-01 0.525398E-01 0.223477E-01 -0.132891E-01 0 1 0 2 -0.478431E+00 -0.502479E+00 0.683876E+00 0.790177E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.90519 2.58677 0.00000 LO COEFFICIENT: l,A,B,C 1 0.84994 4.50453 0.00000 LO COEFFICIENT: l,A,B,C 1 0.03747 0.00000 0.99846 LO COEFFICIENT: l,A,B,C 2 0.99028 0.12825 0.00000 LO COEFFICIENT: l,A,B,C 2 0.84947 0.00000 0.20385 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 4 = 109 CPTIME ATPAR = 0.6 R-MT= 2.5000000 2.4700000 2.1900000 2.1900000 FRACTIONAL VOLUME WITHIN MT= 0.0797906 0.0769524 0.0536369 0.0536369 ONE/UNIT CELL VOLUME= 0.121911002E-02 LATTICE CONSTANTS ARE: 7.99849 7.99849 12.82158 alloc Warp 0.7 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.03006 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= -0.02841 2. WAVE= 0 0 1 TAUP= 1.00000 WARPING= -0.02841 K= -1 0 0 IND= 4 1. WAVE= -1 0 0 TAUP= 1.00000 WARPING= -0.02749 2. WAVE= 1 0 0 TAUP= 1.00000 WARPING= -0.02749 3. WAVE= 0 1 0 TAUP= 1.00000 WARPING= -0.02749 4. WAVE= 0 -1 0 TAUP= 1.00000 WARPING= -0.02749 K= -1 0 -1 IND= 8 1. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.01177 2. WAVE= 1 0 -1 TAUP= 1.00000 WARPING= 0.01177 3. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.01177 4. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.01177 5. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.01177 6. WAVE= -1 0 1 TAUP= 1.00000 WARPING= 0.01177 7. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.01177 8. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.01177 K= 0 0 -2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.00858 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.00858 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.01727 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.01727 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= 0.01727 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= 0.01727 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.01353 2. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.01353 3. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.01353 4. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.01353 5. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.01353 6. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.01353 7. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.01353 8. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.01353 K= -1 0 -2 IND= 8 1. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= -0.00004 2. WAVE= 1 0 -2 TAUP= 1.00000 WARPING= -0.00004 3. WAVE= 0 1 -2 TAUP= 1.00000 WARPING= -0.00004 4. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= -0.00004 5. WAVE= 1 0 2 TAUP= 1.00000 WARPING= -0.00004 6. WAVE= -1 0 2 TAUP= 1.00000 WARPING= -0.00004 7. WAVE= 0 -1 2 TAUP= 1.00000 WARPING= -0.00004 8. WAVE= 0 1 2 TAUP= 1.00000 WARPING= -0.00004 Matrix size 579 allocate HS 2.6 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 579 128 allocate hpanel 0.6 MB dimensions 579 128 allocate spanelus 0.6 MB dimensions 579 128 allocate slen 0.6 MB dimensions 579 128 allocate x2 0.6 MB dimensions 579 128 allocate legendre 7.4 MB dimensions 579 13 128 allocate al,bl (row) 0.2 MB dimensions 579 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 579 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 579 4 allocate phsc 0.0 MB dimensions 579 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 179 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2156.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1493.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 284.402 Mflops Seclr4(Backtransform (CPU)) : 0.020 750.102 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.5, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 579 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -6.3585132 -6.3286409 -6.3286409 -6.3285994 -6.3285994 -6.3225103 -6.3224817 -6.3219308 -6.3219282 -6.3199015 -6.3199015 -6.3198165 -6.3198165 -6.3118262 -6.3073743 -6.3073743 -3.6636435 -3.6636435 -3.6568507 -2.6871427 -0.8042007 -0.7870567 -0.7870567 -0.4888413 -0.4845402 -0.4817416 -0.4813463 -0.4800942 -0.4781599 -0.4781599 -0.4757303 -0.4732681 -0.4732681 -0.4705606 -0.4705606 -0.4654315 -0.4651006 -0.4647823 -0.4624361 -0.4624361 -0.4573903 -0.4563870 -0.4562313 -0.4556201 -0.4519016 -0.4514163 -0.4503418 -0.4503418 -0.1758781 0.0935875 0.0991111 0.2412883 0.4111604 0.4111604 0.4413862 0.4514521 0.4642411 0.4642411 0.4874549 0.5030317 0.5962554 0.5962554 0.5979730 0.6462729 0.6472363 0.6472363 0.6743741 0.6743741 0.7006742 0.7079999 0.7288061 0.7967806 0.8163575 0.8660802 0.8660802 0.8725573 0.9560929 1.0287007 1.0287007 1.0744964 1.0899022 1.0899022 1.2220231 1.3021382 1.3182268 1.3329669 1.3329669 1.3569943 1.3915365 1.3915365 1.4057428 1.4161169 1.4536283 1.7456009 1.7949776 1.7949776 1.8065328 1.8065328 1.8269063 1.9357454 1.9778047 1.9820358 2.0576699 2.1569874 2.1569874 2.2206784 2.2417818 2.3027701 2.3639927 2.3639927 2.4383313 2.4387648 2.4387648 2.4899132 2.5026211 2.5039114 2.5039114 2.5059662 2.5231555 2.5523915 2.5523915 2.5947937 2.7179069 2.7179069 2.7180751 2.8176400 2.8176400 2.8289399 2.8498133 2.8995058 2.9003502 2.9003502 2.9804204 2.9840490 2.9994083 2.9994083 3.0180169 3.0633447 3.0633447 3.0655384 3.1003778 3.1003778 3.1074249 3.1220909 3.1263505 3.1263505 3.1296965 3.1468362 3.1468362 3.1512190 3.1705128 3.2188698 3.2243957 3.3294910 3.3565648 3.3565648 3.3761123 3.3761123 3.3853326 3.4313043 3.5511365 3.5997932 3.6634123 3.6899209 3.6952908 3.7113487 3.7197234 3.7197234 3.7547011 3.8109457 3.8109457 3.8603080 3.8603080 3.8668639 3.8776325 3.8776325 3.9057870 3.9154640 3.9611900 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 559 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.5 MB dimensions 559 128 allocate hpanel 0.5 MB dimensions 559 128 allocate spanelus 0.5 MB dimensions 559 128 allocate slen 0.5 MB dimensions 559 128 allocate x2 0.5 MB dimensions 559 128 allocate legendre 7.1 MB dimensions 559 13 128 allocate al,bl (row) 0.2 MB dimensions 559 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 559 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 118 allocate YL 0.5 MB dimensions 15 559 4 allocate phsc 0.0 MB dimensions 559 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 179 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5822.563 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1343.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 291.128 Mflops Seclr4(Backtransform (CPU)) : 0.010 1398.352 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.00000 0.14286 2 MATRIX SIZE 559 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.3585126 -6.3286345 -6.3286345 -6.3285822 -6.3285822 -6.3224747 -6.3224574 -6.3219238 -6.3219122 -6.3198955 -6.3198955 -6.3198031 -6.3198031 -6.3118091 -6.3073664 -6.3073664 -3.6636392 -3.6636392 -3.6568412 -2.6871382 -0.8042940 -0.7870275 -0.7870275 -0.4883669 -0.4844409 -0.4814005 -0.4812349 -0.4798826 -0.4793088 -0.4793088 -0.4759331 -0.4713911 -0.4713911 -0.4702364 -0.4702364 -0.4653131 -0.4649545 -0.4649463 -0.4618276 -0.4618276 -0.4569488 -0.4561106 -0.4558629 -0.4553705 -0.4544174 -0.4502215 -0.4502215 -0.4492236 -0.1695816 0.0330603 0.1634434 0.2429833 0.4129913 0.4129913 0.4297189 0.4407310 0.4609762 0.4609762 0.5030814 0.5082435 0.5771871 0.5920237 0.5920237 0.6439777 0.6439777 0.6476413 0.6897182 0.6897182 0.6941951 0.7005871 0.7487251 0.7953399 0.8163327 0.8682532 0.8682532 0.9178254 0.9557492 1.0042409 1.0042409 1.0349913 1.1190255 1.1190255 1.1458791 1.2659307 1.2659307 1.3051036 1.3798223 1.3934750 1.3947243 1.4503343 1.4554708 1.4722524 1.4722524 1.7006116 1.7006116 1.7064872 1.8327213 1.9074448 1.9074448 1.9104141 1.9125993 2.0407599 2.1274477 2.1318686 2.1363104 2.1363104 2.2231613 2.3245813 2.3245813 2.3685803 2.3804284 2.4090516 2.4090516 2.4440628 2.4823014 2.4895786 2.4895786 2.5410615 2.5606498 2.6538616 2.6538616 2.6928587 2.6928587 2.7211955 2.7324316 2.7998770 2.8202405 2.8202405 2.8326710 2.9094137 2.9094137 2.9108999 2.9805463 2.9805463 2.9836905 2.9855431 2.9863466 2.9968012 3.0126795 3.0126795 3.0356242 3.1035324 3.1035324 3.1106626 3.1210058 3.1431793 3.1431793 3.1982072 3.2114763 3.2142016 3.2304058 3.2304058 3.2836299 3.2836299 3.3182266 3.3634996 3.3868171 3.4476725 3.4917306 3.5066596 3.5066596 3.5596893 3.5833150 3.6226902 3.6422978 3.6422978 3.7097589 3.7097589 3.7350162 3.8060089 3.8428435 3.8433010 3.8732256 3.8732256 3.9032792 3.9252794 3.9252794 3.9310851 3.9695520 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 555 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.5 MB dimensions 555 128 allocate hpanel 0.5 MB dimensions 555 128 allocate spanelus 0.5 MB dimensions 555 128 allocate slen 0.5 MB dimensions 555 128 allocate x2 0.5 MB dimensions 555 128 allocate legendre 7.0 MB dimensions 555 13 128 allocate al,bl (row) 0.2 MB dimensions 555 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 555 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 118 allocate YL 0.5 MB dimensions 15 555 4 allocate phsc 0.0 MB dimensions 555 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 177 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5698.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1315.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 465.181 Mflops Seclr4(Backtransform (CPU)) : 0.030 454.337 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.00000 0.28571 3 MATRIX SIZE 555 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.3585124 -6.3286354 -6.3286354 -6.3285733 -6.3285733 -6.3224663 -6.3224543 -6.3219246 -6.3219109 -6.3198966 -6.3198966 -6.3197956 -6.3197956 -6.3118034 -6.3073575 -6.3073575 -3.6636378 -3.6636378 -3.6568405 -2.6871374 -0.8045746 -0.7870118 -0.7870118 -0.4876768 -0.4842264 -0.4814850 -0.4812285 -0.4812285 -0.4805625 -0.4794798 -0.4764339 -0.4710748 -0.4710748 -0.4685920 -0.4685920 -0.4657814 -0.4648228 -0.4646231 -0.4607980 -0.4607980 -0.4571999 -0.4570495 -0.4561027 -0.4553746 -0.4551911 -0.4510076 -0.4510076 -0.4472668 -0.1512270 -0.0239582 0.2309171 0.2471413 0.4021607 0.4182238 0.4182238 0.4312851 0.4522440 0.4522440 0.5030647 0.5326055 0.5361731 0.5847828 0.5847828 0.6414119 0.6414119 0.6478046 0.6877938 0.6936210 0.7166377 0.7166377 0.7921494 0.8066094 0.8161158 0.8687083 0.8687083 0.9448240 0.9701172 0.9866554 0.9866554 1.0133428 1.0431215 1.1170456 1.1170456 1.2419553 1.2419553 1.2791870 1.3589512 1.4229023 1.4918493 1.4928690 1.5013382 1.5338946 1.5338946 1.6623498 1.6623498 1.6936372 1.8289698 1.8332083 1.8539100 1.9852457 1.9852457 2.0125913 2.0774625 2.0774625 2.1204525 2.2026698 2.2154558 2.2266230 2.3106787 2.3106787 2.3270346 2.3270346 2.4672411 2.4682110 2.5291744 2.5291744 2.5491025 2.5670782 2.6097612 2.6515496 2.6515496 2.6768172 2.7401704 2.7401704 2.7745961 2.8172942 2.8172942 2.8202963 2.8348598 2.8426954 2.9164199 2.9164199 2.9424101 2.9488343 2.9488343 2.9542177 2.9930694 2.9932244 3.0176947 3.0176947 3.0253410 3.0727265 3.0727265 3.1202578 3.1439244 3.1806402 3.1917480 3.1917480 3.2170383 3.2621636 3.2621636 3.2922691 3.3227950 3.3238939 3.3906873 3.4059054 3.4059054 3.4512434 3.4902703 3.5170521 3.5170521 3.5198081 3.5426869 3.5759578 3.5759578 3.6232919 3.6232919 3.6654777 3.7414863 3.7414863 3.7565538 3.7886722 3.8323606 3.8823199 3.9186295 3.9339132 3.9477567 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 555 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.5 MB dimensions 555 128 allocate hpanel 0.5 MB dimensions 555 128 allocate spanelus 0.5 MB dimensions 555 128 allocate slen 0.5 MB dimensions 555 128 allocate x2 0.5 MB dimensions 555 128 allocate legendre 7.0 MB dimensions 555 13 128 allocate al,bl (row) 0.2 MB dimensions 555 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 555 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 118 allocate YL 0.5 MB dimensions 15 555 4 allocate phsc 0.0 MB dimensions 555 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 179 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5698.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1315.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 265.045 Mflops Seclr4(Backtransform (CPU)) : 0.010 1378.412 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.00000 0.42857 4 MATRIX SIZE 555 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.3585123 -6.3286421 -6.3286421 -6.3285713 -6.3285713 -6.3224661 -6.3224082 -6.3219685 -6.3218938 -6.3199023 -6.3199023 -6.3197944 -6.3197944 -6.3117941 -6.3073579 -6.3073579 -3.6636385 -3.6636385 -3.6568364 -2.6871373 -0.8048001 -0.7870035 -0.7870035 -0.4873649 -0.4841711 -0.4819970 -0.4819970 -0.4817796 -0.4797389 -0.4792639 -0.4767316 -0.4717918 -0.4717918 -0.4667256 -0.4667256 -0.4666775 -0.4647213 -0.4642072 -0.4603995 -0.4603995 -0.4588740 -0.4570848 -0.4560981 -0.4554002 -0.4545303 -0.4519630 -0.4519630 -0.4460430 -0.1239648 -0.0707421 0.2509414 0.2887300 0.3855041 0.4018142 0.4258147 0.4258147 0.4417292 0.4417292 0.5030029 0.5143245 0.5456046 0.5806834 0.5806834 0.6406139 0.6406139 0.6472776 0.6856371 0.6906210 0.7370783 0.7370783 0.8159449 0.8312047 0.8516426 0.8615866 0.8615866 0.8969613 0.9523192 0.9565354 1.0068925 1.0068925 1.0580959 1.0580959 1.1176017 1.2178372 1.2805548 1.2805548 1.3483526 1.3863747 1.4936050 1.4936050 1.5263326 1.5535557 1.6143922 1.7280240 1.7524731 1.7524731 1.7593442 1.7748370 1.8916975 1.8925195 1.9139480 1.9139480 2.0890469 2.0978116 2.1101907 2.1101907 2.2616667 2.2616667 2.2847032 2.3561581 2.3563822 2.3563822 2.4592183 2.4723937 2.4723937 2.5161134 2.5285068 2.5849524 2.6239573 2.6766539 2.6834727 2.6834727 2.7377767 2.7779389 2.7779389 2.8063912 2.8126689 2.8126689 2.8554784 2.8687977 2.8687977 2.8744400 2.9106632 2.9135312 2.9258648 2.9426025 2.9426025 2.9919452 2.9919452 3.0264456 3.0766723 3.1204370 3.1339022 3.1505417 3.1505417 3.2190749 3.2611448 3.2901518 3.2901518 3.3206694 3.3208516 3.3216273 3.3439148 3.3439148 3.3518017 3.3996116 3.3996116 3.4027322 3.4182968 3.4182968 3.4304440 3.4583147 3.4583147 3.5003238 3.5838436 3.6288374 3.6288374 3.6962980 3.7024691 3.8119009 3.8194911 3.8194911 3.8711202 3.8803065 3.8803065 3.8819660 3.9448027 3.9559362 3.9834469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 566 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 566 128 allocate hpanel 0.6 MB dimensions 566 128 allocate spanelus 0.6 MB dimensions 566 128 allocate slen 0.6 MB dimensions 566 128 allocate x2 0.6 MB dimensions 566 128 allocate legendre 7.2 MB dimensions 566 13 128 allocate al,bl (row) 0.2 MB dimensions 566 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 566 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 566 4 allocate phsc 0.0 MB dimensions 566 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 178 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6044.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1295.154 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 251.835 Mflops Seclr4(Backtransform (CPU)) : 0.020 712.792 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.09091 0.00000 5 MATRIX SIZE 566 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.3585139 -6.3286348 -6.3286266 -6.3285955 -6.3285782 -6.3224981 -6.3224798 -6.3219250 -6.3219138 -6.3198974 -6.3198957 -6.3198123 -6.3198038 -6.3118150 -6.3073691 -6.3073610 -3.6636407 -3.6636387 -3.6568465 -2.6871135 -0.8039778 -0.7889205 -0.7870811 -0.4884340 -0.4840050 -0.4818218 -0.4808036 -0.4798715 -0.4780450 -0.4780208 -0.4755858 -0.4729155 -0.4725462 -0.4706263 -0.4705679 -0.4653813 -0.4650216 -0.4644255 -0.4624332 -0.4621474 -0.4575866 -0.4568804 -0.4561210 -0.4549807 -0.4522624 -0.4513116 -0.4500158 -0.4499531 -0.1696917 0.1004199 0.1008702 0.2302055 0.3898603 0.4132219 0.4216305 0.4510186 0.4623633 0.4809775 0.5004214 0.5071076 0.5867392 0.5920739 0.5943116 0.6404159 0.6458544 0.6555663 0.6664300 0.6749991 0.7039173 0.7200133 0.7421385 0.7713442 0.8144439 0.8388328 0.8921253 0.9245149 0.9787550 1.0056449 1.0147866 1.0639673 1.0658020 1.1241373 1.1990443 1.2448356 1.2943468 1.3077319 1.3397015 1.3867226 1.4311471 1.4377752 1.4494680 1.4680678 1.4911570 1.6930799 1.7186037 1.7624365 1.7843037 1.8380813 1.8443915 1.9462388 2.0044144 2.0364698 2.0865240 2.1351149 2.1500637 2.2128248 2.2474460 2.2493981 2.2903730 2.3336109 2.3562221 2.4457376 2.4584680 2.4693602 2.4783755 2.4987642 2.5081467 2.5505101 2.5675132 2.5767545 2.5822647 2.6374866 2.6666123 2.6857084 2.7610668 2.7864328 2.8047055 2.8177583 2.8409326 2.8750540 2.8818731 2.8904380 2.8999478 2.9336354 2.9645730 2.9860647 3.0039817 3.0154152 3.0373302 3.0401142 3.0493889 3.0581229 3.0944274 3.1262205 3.1359059 3.1729428 3.2053199 3.2057380 3.2223468 3.2335381 3.2608527 3.2757904 3.3256537 3.3396742 3.3462670 3.3591253 3.4250083 3.4410567 3.4453783 3.4533617 3.5519466 3.5702729 3.5726729 3.6073338 3.6473717 3.7131158 3.7175609 3.7501858 3.7575758 3.7606941 3.7807502 3.8151017 3.8681167 3.9101292 3.9136196 3.9237239 3.9541598 3.9959321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 566 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 566 128 allocate hpanel 0.6 MB dimensions 566 128 allocate spanelus 0.6 MB dimensions 566 128 allocate slen 0.6 MB dimensions 566 128 allocate x2 0.6 MB dimensions 566 128 allocate legendre 7.2 MB dimensions 566 13 128 allocate al,bl (row) 0.2 MB dimensions 566 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 566 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 566 4 allocate phsc 0.0 MB dimensions 566 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 179 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6044.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1394.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 251.835 Mflops Seclr4(Backtransform (CPU)) : 0.020 716.797 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.09091 0.14286 6 MATRIX SIZE 566 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585139 -6.3286370 -6.3286274 -6.3285885 -6.3285814 -6.3224787 -6.3224735 -6.3219225 -6.3219181 -6.3198987 -6.3198979 -6.3198077 -6.3198059 -6.3118124 -6.3073688 -6.3073622 -3.6636403 -3.6636398 -3.6568433 -2.6871136 -0.8040945 -0.7889216 -0.7870746 -0.4880462 -0.4839235 -0.4814959 -0.4809121 -0.4796890 -0.4793409 -0.4793259 -0.4756750 -0.4713988 -0.4713075 -0.4709137 -0.4706055 -0.4653706 -0.4649100 -0.4646232 -0.4619338 -0.4617644 -0.4577688 -0.4568763 -0.4557638 -0.4550111 -0.4545071 -0.4505140 -0.4503740 -0.4492863 -0.1634607 0.0382034 0.1666116 0.2317255 0.3847568 0.4150115 0.4247146 0.4433727 0.4599603 0.4701303 0.5064270 0.5185624 0.5668478 0.5892515 0.5918744 0.6405295 0.6424119 0.6505876 0.6739453 0.6893835 0.7042050 0.7100563 0.7592269 0.7769752 0.8113499 0.8442936 0.9209467 0.9312429 0.9518003 0.9904428 1.0098251 1.0662020 1.0981331 1.1021528 1.1337820 1.2356094 1.2504043 1.3491342 1.3691283 1.4082383 1.4197026 1.4463675 1.4722403 1.5159967 1.5180469 1.6649014 1.6720891 1.7144511 1.7982466 1.8819929 1.8878269 1.9407368 1.9734732 2.0311475 2.1127252 2.1210393 2.1467060 2.1624724 2.2249661 2.2434090 2.3134742 2.3287335 2.3769492 2.3879985 2.4106849 2.4234800 2.4751614 2.5155349 2.5317947 2.5442750 2.6044683 2.6108910 2.6303318 2.6553494 2.6798269 2.7359608 2.7496696 2.7896063 2.8098943 2.8133004 2.8232295 2.8850820 2.8876991 2.8921052 2.9165041 2.9258095 2.9316129 2.9384121 2.9912362 3.0082869 3.0165055 3.0594806 3.0665415 3.0690416 3.0808410 3.1199052 3.1514840 3.1744062 3.1759069 3.2281963 3.2300480 3.2434284 3.2881305 3.2936276 3.3325583 3.3329281 3.3431404 3.4269981 3.4388489 3.4457202 3.4532963 3.4561777 3.5279622 3.5359735 3.5598694 3.6195669 3.6490682 3.6583313 3.6990672 3.7025482 3.7637052 3.7761434 3.7820172 3.8496061 3.8765878 3.8940387 3.9173778 3.9268420 3.9411734 3.9723823 3.9963164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 560 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.5 MB dimensions 560 128 allocate hpanel 0.5 MB dimensions 560 128 allocate spanelus 0.5 MB dimensions 560 128 allocate slen 0.5 MB dimensions 560 128 allocate x2 0.5 MB dimensions 560 128 allocate legendre 7.1 MB dimensions 560 13 128 allocate al,bl (row) 0.2 MB dimensions 560 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 560 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 118 allocate YL 0.5 MB dimensions 15 560 4 allocate phsc 0.0 MB dimensions 560 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 179 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5853.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1463.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 312.206 Mflops Seclr4(Backtransform (CPU)) : 0.020 701.680 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.09091 0.28571 7 MATRIX SIZE 560 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585136 -6.3286379 -6.3286325 -6.3285829 -6.3285729 -6.3224603 -6.3224473 -6.3219345 -6.3219074 -6.3199045 -6.3198978 -6.3198084 -6.3197957 -6.3118019 -6.3073683 -6.3073580 -3.6636409 -3.6636384 -3.6568386 -2.6871122 -0.8043531 -0.7889101 -0.7870525 -0.4874696 -0.4837934 -0.4810973 -0.4810065 -0.4810047 -0.4805713 -0.4792832 -0.4763936 -0.4713624 -0.4712711 -0.4687054 -0.4685666 -0.4655179 -0.4651206 -0.4646336 -0.4611251 -0.4609572 -0.4578775 -0.4570070 -0.4567205 -0.4550331 -0.4549535 -0.4514027 -0.4510364 -0.4475960 -0.1453525 -0.0181268 0.2290008 0.2391612 0.3725919 0.4202416 0.4283607 0.4319793 0.4518136 0.4530349 0.5050702 0.5355329 0.5432765 0.5807002 0.5832948 0.6394016 0.6402496 0.6481507 0.6812463 0.6999551 0.7091380 0.7162440 0.7815564 0.7955437 0.8256682 0.8594513 0.9007816 0.9161050 0.9808683 0.9818931 1.0119834 1.0268484 1.0483494 1.1092681 1.1321660 1.2000125 1.2171510 1.3260341 1.3957472 1.4374669 1.4593528 1.4941240 1.5030573 1.5514135 1.5533989 1.6453032 1.6568356 1.7301846 1.8019988 1.8614211 1.8661070 1.9672589 1.9714095 1.9873103 2.0607550 2.0720911 2.1467204 2.1805585 2.2273953 2.2334286 2.2732622 2.3090404 2.3396332 2.3448530 2.4187128 2.4198149 2.5068567 2.5468299 2.5653799 2.5756550 2.6118847 2.6498243 2.6576688 2.6654299 2.6875648 2.7380390 2.7541226 2.7637193 2.7765654 2.8093919 2.8182063 2.8567508 2.8824280 2.8877153 2.9441968 2.9461820 2.9737025 2.9796850 2.9833849 3.0032830 3.0125370 3.0420933 3.0556064 3.0810575 3.0826445 3.1329036 3.1392187 3.1585691 3.2075442 3.2157689 3.2844729 3.2939143 3.2944588 3.3093724 3.3424800 3.3572739 3.3808227 3.3914100 3.3988026 3.4143095 3.4451258 3.4857531 3.5282571 3.5691097 3.5972116 3.6006670 3.6239555 3.6386583 3.6570274 3.6791028 3.7209811 3.7645742 3.7828175 3.8026704 3.8308847 3.8650445 3.9191263 3.9470131 3.9603048 3.9751250 3.9925827 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 556 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.5 MB dimensions 556 128 allocate hpanel 0.5 MB dimensions 556 128 allocate spanelus 0.5 MB dimensions 556 128 allocate slen 0.5 MB dimensions 556 128 allocate x2 0.5 MB dimensions 556 128 allocate legendre 7.1 MB dimensions 556 13 128 allocate al,bl (row) 0.2 MB dimensions 556 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 556 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 118 allocate YL 0.5 MB dimensions 15 556 4 allocate phsc 0.0 MB dimensions 556 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 179 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2864.660 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1432.330 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 241.235 Mflops Seclr4(Backtransform (CPU)) : 0.020 691.692 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.09091 0.42857 8 MATRIX SIZE 556 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585134 -6.3286406 -6.3286328 -6.3285850 -6.3285706 -6.3224675 -6.3224135 -6.3219654 -6.3218714 -6.3199049 -6.3198999 -6.3198097 -6.3197938 -6.3117957 -6.3073698 -6.3073572 -3.6636408 -3.6636377 -3.6568307 -2.6871118 -0.8045608 -0.7889025 -0.7870380 -0.4871478 -0.4836920 -0.4819545 -0.4818041 -0.4812715 -0.4795856 -0.4790583 -0.4767308 -0.4719440 -0.4719021 -0.4669993 -0.4665764 -0.4662632 -0.4650938 -0.4642600 -0.4605987 -0.4603601 -0.4585452 -0.4579037 -0.4567096 -0.4549532 -0.4544013 -0.4522520 -0.4518088 -0.4465221 -0.1188569 -0.0639127 0.2371807 0.2911418 0.3636427 0.3953298 0.4275677 0.4373120 0.4426283 0.4440013 0.5041800 0.5205673 0.5562825 0.5756363 0.5758713 0.6382262 0.6409865 0.6468187 0.6826752 0.6976499 0.7194310 0.7273054 0.8065792 0.8240435 0.8476621 0.8632710 0.8690516 0.9204126 0.9309541 0.9755421 1.0009352 1.0188921 1.0625273 1.0779439 1.1379682 1.2173867 1.2481728 1.2673722 1.3837454 1.4065197 1.4781410 1.4879494 1.5376991 1.5668551 1.6352256 1.6985943 1.7223013 1.7644111 1.7951260 1.8271970 1.8316943 1.8843813 1.9130324 1.9391159 2.0635133 2.0964886 2.1035317 2.1636252 2.2058496 2.2573243 2.2776324 2.2913514 2.3560098 2.3752595 2.4103469 2.4825944 2.4896928 2.5071005 2.5395841 2.6180124 2.6354687 2.6543927 2.6613525 2.6936431 2.6951255 2.7222008 2.7294775 2.7349798 2.7782012 2.8083536 2.8271241 2.8506739 2.8712762 2.8859591 2.9028964 2.9477708 2.9495403 2.9779559 3.0168454 3.0188101 3.0338413 3.0421406 3.0913873 3.1202966 3.1483026 3.1563789 3.1933220 3.1933331 3.2226817 3.2392120 3.2405053 3.2714313 3.3062932 3.3119140 3.3346192 3.3447148 3.3603842 3.3924420 3.4108604 3.4168465 3.4538308 3.4659664 3.4977922 3.5465248 3.5661387 3.5752256 3.5822708 3.5905188 3.6295282 3.7155881 3.7542691 3.7736852 3.7890733 3.8052677 3.8665533 3.8752575 3.9200522 3.9318760 3.9597275 3.9792435 3.9962856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 568 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 568 128 allocate hpanel 0.6 MB dimensions 568 128 allocate spanelus 0.6 MB dimensions 568 128 allocate slen 0.6 MB dimensions 568 128 allocate x2 0.6 MB dimensions 568 128 allocate legendre 7.2 MB dimensions 568 13 128 allocate al,bl (row) 0.2 MB dimensions 568 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 568 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 568 4 allocate phsc 0.0 MB dimensions 568 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.2 174 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6108.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1409.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 254.514 Mflops Seclr4(Backtransform (CPU)) : 0.010 1403.414 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.7, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.18182 0.00000 9 MATRIX SIZE 568 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.3585174 -6.3286357 -6.3286340 -6.3285998 -6.3285837 -6.3224927 -6.3224821 -6.3219213 -6.3219156 -6.3198952 -6.3198909 -6.3198330 -6.3198035 -6.3118164 -6.3073755 -6.3073663 -3.6636467 -3.6636385 -3.6568444 -2.6870451 -0.8034172 -0.7939325 -0.7871681 -0.4875779 -0.4824515 -0.4820658 -0.4794693 -0.4787532 -0.4781335 -0.4777566 -0.4755238 -0.4726146 -0.4718721 -0.4714501 -0.4704935 -0.4661167 -0.4657085 -0.4637094 -0.4626868 -0.4616960 -0.4594310 -0.4587714 -0.4558303 -0.4537863 -0.4533404 -0.4511526 -0.4506462 -0.4498235 -0.1515656 0.1059404 0.1194958 0.1972542 0.3494949 0.3973476 0.4187796 0.4567643 0.4581305 0.4929539 0.5154955 0.5167203 0.5647902 0.5851670 0.5881956 0.6350928 0.6445098 0.6543430 0.6657227 0.6753913 0.7015962 0.7261001 0.7433166 0.7631479 0.8205923 0.8652735 0.9225076 0.9480684 0.9784891 0.9942638 1.0066477 1.0292320 1.0688148 1.1477275 1.1750938 1.1897111 1.2843904 1.2965816 1.3831695 1.3965324 1.4996789 1.5061643 1.5359113 1.5410399 1.5654551 1.6092849 1.6996002 1.7056593 1.7382192 1.8127815 1.8864077 1.9439523 2.0233766 2.0686191 2.0824703 2.1134762 2.1351899 2.1494714 2.1821925 2.1993669 2.2949504 2.3157056 2.3291727 2.3889092 2.4595098 2.4627148 2.4677951 2.4930768 2.5207384 2.5240006 2.5755486 2.5911846 2.6026977 2.6260620 2.6529446 2.6562505 2.7415743 2.7424150 2.7470859 2.7665804 2.7825030 2.8125285 2.8497707 2.8503585 2.8794931 2.9269723 2.9270589 2.9299531 2.9315502 2.9717111 2.9819599 3.0177768 3.0577877 3.1339208 3.1752901 3.1840990 3.1992619 3.2242162 3.2769522 3.2872623 3.2989294 3.3053420 3.3255684 3.3421272 3.3892580 3.3934118 3.4076042 3.4237599 3.4346571 3.4720896 3.4782967 3.5233626 3.5295748 3.5442301 3.5918700 3.5919418 3.6804755 3.7069689 3.7125855 3.7199529 3.7454999 3.7560860 3.8008019 3.8566449 3.8678783 3.8835207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 569 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 569 128 allocate hpanel 0.6 MB dimensions 569 128 allocate spanelus 0.6 MB dimensions 569 128 allocate slen 0.6 MB dimensions 569 128 allocate x2 0.6 MB dimensions 569 128 allocate legendre 7.2 MB dimensions 569 13 128 allocate al,bl (row) 0.2 MB dimensions 569 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 569 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 569 4 allocate phsc 0.0 MB dimensions 569 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3070.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2046.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 272.919 Mflops Seclr4(Backtransform (CPU)) : 0.020 712.274 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.18182 0.14286 10 MATRIX SIZE 569 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585174 -6.3286367 -6.3286361 -6.3285948 -6.3285874 -6.3224823 -6.3224714 -6.3219304 -6.3219150 -6.3198965 -6.3198926 -6.3198302 -6.3198061 -6.3118151 -6.3073744 -6.3073675 -3.6636459 -3.6636401 -3.6568422 -2.6870455 -0.8035274 -0.7939159 -0.7871740 -0.4873624 -0.4824396 -0.4817569 -0.4796059 -0.4790029 -0.4789810 -0.4785799 -0.4754557 -0.4718972 -0.4713050 -0.4708106 -0.4705248 -0.4661148 -0.4655972 -0.4638935 -0.4622374 -0.4616752 -0.4594561 -0.4587420 -0.4555460 -0.4548809 -0.4537882 -0.4511988 -0.4502481 -0.4496647 -0.1455471 0.0527341 0.1711598 0.2036031 0.3402074 0.4060678 0.4205929 0.4543701 0.4574897 0.4804317 0.5151393 0.5311658 0.5535809 0.5811511 0.5829060 0.6359583 0.6408585 0.6557955 0.6590128 0.6849816 0.7047178 0.7226747 0.7429409 0.7787846 0.8403767 0.8564916 0.8930284 0.9473874 0.9791169 0.9959311 1.0202411 1.0501543 1.0618747 1.1261577 1.1358340 1.2282235 1.2351760 1.3267856 1.3877712 1.4531953 1.4586361 1.5084944 1.5159356 1.5724515 1.6051904 1.6116650 1.6153279 1.7290557 1.7968730 1.8305846 1.8723426 1.9760282 1.9830194 2.0215664 2.0736457 2.0881634 2.1017807 2.1525068 2.1997750 2.2039022 2.3148061 2.3328922 2.3593027 2.3734843 2.4007257 2.4375424 2.4551858 2.4886649 2.4989525 2.5707096 2.5831911 2.5881187 2.6114955 2.6322953 2.6718508 2.6747992 2.7142968 2.7329775 2.7386714 2.8003028 2.8052702 2.8082389 2.8456949 2.8497737 2.8707054 2.8881055 2.9249177 2.9480250 2.9672370 2.9942192 3.0244768 3.0752513 3.0890717 3.1124100 3.1593674 3.1652807 3.1737921 3.2345578 3.2382451 3.2616586 3.2680407 3.3076593 3.3112018 3.3433723 3.3629238 3.3960234 3.4093169 3.4238364 3.4743061 3.4882676 3.5214556 3.5329070 3.5495182 3.5622779 3.5894972 3.6165414 3.6414075 3.6727249 3.6942178 3.7159276 3.7512793 3.7901977 3.7977543 3.8279174 3.8526469 3.8889638 3.9460030 3.9505326 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 562 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.5 MB dimensions 562 128 allocate hpanel 0.5 MB dimensions 562 128 allocate spanelus 0.5 MB dimensions 562 128 allocate slen 0.5 MB dimensions 562 128 allocate x2 0.5 MB dimensions 562 128 allocate legendre 7.1 MB dimensions 562 13 128 allocate al,bl (row) 0.2 MB dimensions 562 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 562 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 118 allocate YL 0.5 MB dimensions 15 562 4 allocate phsc 0.0 MB dimensions 562 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 178 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5916.811 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2218.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 265.924 Mflops Seclr4(Backtransform (CPU)) : 0.030 468.502 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.18182 0.28571 11 MATRIX SIZE 562 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585169 -6.3286342 -6.3286268 -6.3285965 -6.3285741 -6.3224693 -6.3224569 -6.3219322 -6.3218974 -6.3198944 -6.3198898 -6.3198297 -6.3197956 -6.3118040 -6.3073694 -6.3073560 -3.6636445 -3.6636371 -3.6568358 -2.6870435 -0.8037611 -0.7938867 -0.7871502 -0.4868258 -0.4823303 -0.4810009 -0.4807464 -0.4804145 -0.4796620 -0.4782777 -0.4757872 -0.4719571 -0.4717171 -0.4687067 -0.4683735 -0.4658101 -0.4651839 -0.4644913 -0.4613897 -0.4610932 -0.4594899 -0.4586553 -0.4569224 -0.4548283 -0.4537274 -0.4518309 -0.4508967 -0.4479668 -0.1282278 -0.0011326 0.1933355 0.2481031 0.3247829 0.4209263 0.4257378 0.4383555 0.4547990 0.4652349 0.5114531 0.5351120 0.5539677 0.5691308 0.5771884 0.6358008 0.6383171 0.6489129 0.6662768 0.6903789 0.7065819 0.7244040 0.7644321 0.7853285 0.8415383 0.8650561 0.9040725 0.9110663 0.9601339 0.9852507 1.0290877 1.0440480 1.1072251 1.1241799 1.1364141 1.1805198 1.1997779 1.3512720 1.4005940 1.4784048 1.4827290 1.4960698 1.4961789 1.5779851 1.5977931 1.6561734 1.6678761 1.7241817 1.7928800 1.8985012 1.9100840 1.9357430 1.9375627 1.9850584 2.0277949 2.0353483 2.0696317 2.1062455 2.2446236 2.2484945 2.2774040 2.3203370 2.3694049 2.3705396 2.3954765 2.4064644 2.4483019 2.4813734 2.5039782 2.5600076 2.5605361 2.6139144 2.6166310 2.6312815 2.6660387 2.7028421 2.7034391 2.7482152 2.7735921 2.8057557 2.8124076 2.8166303 2.8491779 2.8707020 2.9073079 2.9328748 2.9504336 2.9794503 2.9829423 3.0235806 3.0466002 3.0507848 3.1023321 3.1028335 3.1343196 3.1439974 3.1808762 3.2024344 3.2113023 3.2693252 3.2918630 3.3080678 3.3214619 3.3230100 3.3574202 3.3707586 3.4014095 3.4573109 3.4642781 3.4648690 3.5214754 3.5296418 3.5639191 3.5828374 3.6221635 3.6510073 3.6652222 3.6652775 3.6809358 3.7145231 3.7239480 3.7810520 3.7916703 3.8103844 3.8775898 3.9105287 3.9231741 3.9442100 3.9601945 3.9796406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 560 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.5 MB dimensions 560 128 allocate hpanel 0.5 MB dimensions 560 128 allocate spanelus 0.5 MB dimensions 560 128 allocate slen 0.5 MB dimensions 560 128 allocate x2 0.5 MB dimensions 560 128 allocate legendre 7.1 MB dimensions 560 13 128 allocate al,bl (row) 0.2 MB dimensions 560 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 560 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 118 allocate YL 0.5 MB dimensions 15 560 4 allocate phsc 0.0 MB dimensions 560 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 178 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5853.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1951.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 266.085 Mflops Seclr4(Backtransform (CPU)) : 0.020 697.760 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.18182 0.42857 12 MATRIX SIZE 560 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585167 -6.3286365 -6.3286287 -6.3285984 -6.3285695 -6.3224623 -6.3224239 -6.3219429 -6.3218899 -6.3198962 -6.3198927 -6.3198321 -6.3197909 -6.3117918 -6.3073727 -6.3073540 -3.6636448 -3.6636358 -3.6568317 -2.6870428 -0.8039457 -0.7938741 -0.7871308 -0.4864950 -0.4822486 -0.4815965 -0.4813360 -0.4801139 -0.4797276 -0.4784512 -0.4759329 -0.4723193 -0.4718811 -0.4676333 -0.4666460 -0.4657413 -0.4651612 -0.4650040 -0.4611824 -0.4604369 -0.4597302 -0.4585509 -0.4580537 -0.4542106 -0.4536803 -0.4525250 -0.4515296 -0.4469864 -0.1040156 -0.0438522 0.1978292 0.2952491 0.3235516 0.3926071 0.4321274 0.4375509 0.4499714 0.4622899 0.5084565 0.5260785 0.5618970 0.5653199 0.5740389 0.6322244 0.6410271 0.6454077 0.6702328 0.6919617 0.7127173 0.7266384 0.7615097 0.8182331 0.8350935 0.8737229 0.8774952 0.9060978 0.9692644 0.9723308 0.9901214 1.0733077 1.1116372 1.1168233 1.1783192 1.1806375 1.1841427 1.2802955 1.4408901 1.4633133 1.4711949 1.4849268 1.5013488 1.6357970 1.6445041 1.6893941 1.7157987 1.7386031 1.7899211 1.8409804 1.8557994 1.9090317 1.9436598 1.9719282 1.9885364 2.0719738 2.0795010 2.1291430 2.1756450 2.2352995 2.2479814 2.2793601 2.3469556 2.3742537 2.4065773 2.4415253 2.4952495 2.5077507 2.5130688 2.5323522 2.5481886 2.5773185 2.6038221 2.6329744 2.6700435 2.6790934 2.6930195 2.7956872 2.8127258 2.8198680 2.8401486 2.8599678 2.8885832 2.9030011 2.9166470 2.9261208 2.9564721 2.9763199 2.9783572 3.0045728 3.0325111 3.0392485 3.0850344 3.1039145 3.1306037 3.1354899 3.2188064 3.2297720 3.2323711 3.2716466 3.2745358 3.2747320 3.3059250 3.3400011 3.3725206 3.4008719 3.4070839 3.4357286 3.4470121 3.4697993 3.4718776 3.5538886 3.5647567 3.5797060 3.5873348 3.6426220 3.6693400 3.6885171 3.6892453 3.7452595 3.7576385 3.7806824 3.8058168 3.8240260 3.8375949 3.8844420 3.9125588 3.9189070 3.9741596 3.9809298 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 570 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 570 128 allocate hpanel 0.6 MB dimensions 570 128 allocate spanelus 0.6 MB dimensions 570 128 allocate slen 0.6 MB dimensions 570 128 allocate x2 0.6 MB dimensions 570 128 allocate legendre 7.2 MB dimensions 570 13 128 allocate al,bl (row) 0.2 MB dimensions 570 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 570 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 570 4 allocate phsc 0.0 MB dimensions 570 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3086.550 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2057.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 274.360 Mflops Seclr4(Backtransform (CPU)) : 0.020 714.780 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.27273 0.00000 13 MATRIX SIZE 570 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.3585217 -6.3286526 -6.3286466 -6.3285938 -6.3285771 -6.3224796 -6.3224534 -6.3219183 -6.3219011 -6.3199135 -6.3198901 -6.3198453 -6.3197974 -6.3118030 -6.3073864 -6.3073721 -3.6636505 -3.6636388 -3.6568351 -2.6869551 -0.8026641 -0.8002821 -0.7873151 -0.4862965 -0.4823728 -0.4803305 -0.4778718 -0.4774471 -0.4774351 -0.4773501 -0.4747296 -0.4733067 -0.4721530 -0.4706434 -0.4700696 -0.4670176 -0.4667808 -0.4629658 -0.4624830 -0.4624097 -0.4613285 -0.4608649 -0.4554396 -0.4548767 -0.4522588 -0.4511945 -0.4508514 -0.4496327 -0.1225983 0.1136280 0.1301854 0.1666108 0.3091254 0.3803082 0.4263358 0.4531209 0.4533340 0.4887036 0.5178787 0.5266065 0.5607147 0.5805867 0.5892879 0.6309808 0.6435952 0.6450779 0.6713781 0.6779096 0.7017912 0.7046896 0.7645353 0.7844170 0.8242561 0.8651137 0.9298053 0.9328972 0.9472244 0.9516374 1.0316892 1.0644779 1.0744285 1.1108391 1.2236099 1.2367514 1.2762259 1.3046680 1.4131727 1.4358282 1.4516282 1.5136260 1.6143102 1.6359728 1.6472186 1.6717298 1.6718268 1.7022702 1.7611416 1.7624060 1.9026944 1.9158640 1.9533596 1.9661934 1.9801642 2.0937046 2.1048451 2.1652362 2.1967581 2.2139340 2.3131220 2.3159188 2.3262741 2.3673867 2.3752951 2.4292864 2.4371220 2.4661242 2.5242284 2.5427698 2.5576792 2.5602162 2.5613707 2.5721634 2.6247766 2.6494964 2.6652499 2.6678314 2.6907174 2.7677739 2.7797378 2.7963327 2.8148858 2.8201109 2.8611930 2.8740949 2.8771451 2.8953085 2.9531162 2.9791347 2.9976508 3.0491972 3.1359415 3.1403183 3.1569326 3.2211918 3.2360616 3.2693580 3.3075217 3.3251151 3.3275347 3.3313548 3.3608692 3.3832244 3.4121919 3.4275889 3.4487732 3.5007078 3.5030147 3.5036637 3.5513001 3.5838925 3.5920850 3.6096062 3.6727940 3.6899810 3.7061429 3.7113344 3.7620924 3.7810626 3.7999790 3.8455201 3.8478038 3.8948100 3.8966780 3.9215963 3.9361380 3.9707313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 574 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 574 128 allocate hpanel 0.6 MB dimensions 574 128 allocate spanelus 0.6 MB dimensions 574 128 allocate slen 0.6 MB dimensions 574 128 allocate x2 0.6 MB dimensions 574 128 allocate legendre 7.3 MB dimensions 574 13 128 allocate al,bl (row) 0.2 MB dimensions 574 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 574 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 574 4 allocate phsc 0.0 MB dimensions 574 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6303.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1891.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 289.838 Mflops Seclr4(Backtransform (CPU)) : 0.020 720.729 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.27273 0.14286 14 MATRIX SIZE 574 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585219 -6.3286473 -6.3286466 -6.3286018 -6.3285748 -6.3224904 -6.3224743 -6.3219285 -6.3219143 -6.3199152 -6.3198850 -6.3198502 -6.3197945 -6.3118165 -6.3073834 -6.3073646 -3.6636518 -3.6636388 -3.6568412 -2.6869565 -0.8027824 -0.8002661 -0.7873137 -0.4863908 -0.4820516 -0.4803596 -0.4787027 -0.4786284 -0.4773902 -0.4772033 -0.4748448 -0.4731042 -0.4715290 -0.4707240 -0.4696954 -0.4668323 -0.4665791 -0.4627231 -0.4627047 -0.4622264 -0.4613001 -0.4612733 -0.4557993 -0.4552960 -0.4522198 -0.4517608 -0.4501327 -0.4497713 -0.1169637 0.0741193 0.1367910 0.2051172 0.2944998 0.3949540 0.4281760 0.4543136 0.4569383 0.4782965 0.5251036 0.5274216 0.5552601 0.5710905 0.5831247 0.6321116 0.6385503 0.6490932 0.6610846 0.6731231 0.7043928 0.7360515 0.7373116 0.7936442 0.8332576 0.8698189 0.9002881 0.9278692 0.9523777 0.9795238 0.9826383 1.0939187 1.1017399 1.1388041 1.1640076 1.2428769 1.2553054 1.3272628 1.4084382 1.4638806 1.4654920 1.5132600 1.5569837 1.6200710 1.6269231 1.6640494 1.7170883 1.7639560 1.7782882 1.8086899 1.8525219 1.8848365 1.9445482 1.9594320 2.0138428 2.0237610 2.1262341 2.1455990 2.2430772 2.2462744 2.2569248 2.2794190 2.3085358 2.3942628 2.3985394 2.4035863 2.4636225 2.4786534 2.4866381 2.4891169 2.5235344 2.5648715 2.5967682 2.6105628 2.6287883 2.6298770 2.6649562 2.6814217 2.7101837 2.7395141 2.7662357 2.8088666 2.8166632 2.8174834 2.8553515 2.8568674 2.9226182 2.9595051 2.9781725 3.0325413 3.0346497 3.0709806 3.0746825 3.1398663 3.1716111 3.1844706 3.2112825 3.2768533 3.2788836 3.3026253 3.3374543 3.3611426 3.3611631 3.3838095 3.3951453 3.4285027 3.4336298 3.4625102 3.5058247 3.5179011 3.5477471 3.5875373 3.6020874 3.6277981 3.6632352 3.6932547 3.7028832 3.7450724 3.7533540 3.7654146 3.7960235 3.8103497 3.8546172 3.8856923 3.8862232 3.9130642 3.9415282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 564 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 564 128 allocate hpanel 0.6 MB dimensions 564 128 allocate spanelus 0.6 MB dimensions 564 128 allocate slen 0.6 MB dimensions 564 128 allocate x2 0.6 MB dimensions 564 128 allocate legendre 7.2 MB dimensions 564 13 128 allocate al,bl (row) 0.2 MB dimensions 564 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 564 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 564 4 allocate phsc 0.0 MB dimensions 564 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 177 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5980.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1794.061 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 362.437 Mflops Seclr4(Backtransform (CPU)) : 0.040 351.894 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.27273 0.28571 15 MATRIX SIZE 564 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585213 -6.3286387 -6.3286343 -6.3285995 -6.3285701 -6.3224755 -6.3224590 -6.3219290 -6.3218985 -6.3198980 -6.3198775 -6.3198457 -6.3197909 -6.3118046 -6.3073769 -6.3073551 -3.6636478 -3.6636351 -3.6568353 -2.6869537 -0.8029836 -0.8002173 -0.7872792 -0.4859556 -0.4812855 -0.4804634 -0.4798788 -0.4798544 -0.4774266 -0.4769264 -0.4749946 -0.4723311 -0.4722763 -0.4688574 -0.4682999 -0.4667769 -0.4662251 -0.4630002 -0.4623055 -0.4616212 -0.4612614 -0.4610606 -0.4570559 -0.4547036 -0.4523596 -0.4520749 -0.4507786 -0.4483771 -0.1010486 0.0255849 0.1411210 0.2649960 0.2713764 0.4172066 0.4331600 0.4502467 0.4562279 0.4666723 0.5212619 0.5387748 0.5492492 0.5532316 0.5747531 0.6320497 0.6355257 0.6500719 0.6537284 0.6736675 0.7095989 0.7266079 0.7718715 0.7918960 0.8052676 0.8734778 0.8871794 0.9182549 0.9532744 0.9950336 1.0057377 1.0821937 1.0933615 1.1574105 1.2004779 1.2093809 1.2387273 1.3356592 1.3810081 1.4590358 1.4830985 1.5573875 1.5702519 1.5981160 1.6237950 1.6752638 1.7005915 1.7658601 1.8299048 1.8418159 1.8572148 1.8823009 1.9065782 1.9471828 2.0122352 2.0673572 2.0892632 2.0945739 2.1761752 2.2444856 2.2457221 2.2788404 2.3388613 2.3802709 2.3913211 2.4018443 2.4312243 2.4471085 2.4567559 2.4794466 2.5405263 2.5511429 2.5563680 2.6012886 2.6477636 2.6661457 2.6713725 2.7114437 2.7188975 2.7719777 2.7972774 2.8196640 2.8409885 2.8553694 2.9256001 2.9261680 2.9545603 2.9719784 2.9786653 3.0018210 3.0135306 3.0550977 3.1174121 3.1186549 3.1835115 3.1858094 3.2227984 3.2533974 3.2591531 3.2828230 3.2857480 3.3280186 3.3671394 3.3932584 3.4141995 3.4402364 3.4587377 3.4907817 3.5010043 3.5158425 3.5526311 3.5761384 3.5774565 3.6375703 3.6532213 3.6738299 3.6873438 3.7436016 3.7521395 3.7997201 3.8312296 3.8322918 3.8511936 3.8617109 3.9041366 3.9181194 3.9339945 3.9607224 3.9742050 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 559 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.5 MB dimensions 559 128 allocate hpanel 0.5 MB dimensions 559 128 allocate spanelus 0.5 MB dimensions 559 128 allocate slen 0.5 MB dimensions 559 128 allocate x2 0.5 MB dimensions 559 128 allocate legendre 7.1 MB dimensions 559 13 128 allocate al,bl (row) 0.2 MB dimensions 559 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 559 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.5 MB dimensions 15 559 4 allocate phsc 0.0 MB dimensions 559 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 178 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5822.563 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1940.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 465.805 Mflops Seclr4(Backtransform (CPU)) : 0.020 695.270 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.27273 0.42857 16 MATRIX SIZE 559 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585210 -6.3286313 -6.3286305 -6.3286039 -6.3285680 -6.3224646 -6.3224331 -6.3219254 -6.3218923 -6.3198945 -6.3198713 -6.3198527 -6.3197869 -6.3117875 -6.3073727 -6.3073499 -3.6636467 -3.6636336 -3.6568311 -2.6869520 -0.8031308 -0.8001869 -0.7872612 -0.4856952 -0.4809071 -0.4807214 -0.4805861 -0.4799353 -0.4773378 -0.4769992 -0.4750409 -0.4729268 -0.4718181 -0.4680718 -0.4666809 -0.4665716 -0.4663903 -0.4634345 -0.4623652 -0.4618580 -0.4612831 -0.4603995 -0.4575055 -0.4540956 -0.4529421 -0.4520082 -0.4511727 -0.4475517 -0.0803922 -0.0119130 0.1446313 0.2560201 0.3223287 0.4018022 0.4384269 0.4393564 0.4570289 0.4734043 0.5172498 0.5291219 0.5412818 0.5659361 0.5705956 0.6252982 0.6396495 0.6440187 0.6564964 0.6737120 0.7162242 0.7372914 0.7478130 0.7794625 0.8365701 0.8604893 0.8741066 0.9013651 0.9512884 1.0225381 1.0347680 1.0674778 1.1131523 1.1484472 1.1985468 1.2018462 1.2124665 1.3497903 1.4018359 1.4238480 1.4870311 1.5791848 1.5803310 1.6047547 1.6419671 1.6775990 1.7087350 1.7686503 1.7941067 1.8213239 1.8537441 1.8867443 1.9462036 1.9705843 2.0146717 2.0526291 2.0802746 2.1188585 2.1699198 2.1961730 2.2536820 2.2889116 2.3009660 2.3152425 2.3398519 2.3695959 2.3829337 2.4231519 2.4651371 2.4814809 2.5531065 2.5856316 2.6018590 2.6094778 2.6526147 2.6823992 2.7190252 2.7535878 2.7570735 2.7877783 2.8093417 2.8415326 2.8653936 2.8718298 2.8761243 2.9051914 2.9560951 3.0029766 3.0301764 3.0480352 3.0547852 3.0590842 3.0762782 3.1081714 3.1330148 3.1335112 3.1664500 3.2318149 3.2379462 3.2762479 3.3138440 3.3351076 3.3666605 3.3938730 3.4260419 3.4837017 3.4968555 3.5059648 3.5421649 3.5438545 3.5646130 3.6010499 3.6202380 3.6324473 3.6511083 3.6612951 3.6751036 3.7059264 3.7248091 3.7573780 3.7657365 3.8074209 3.8239973 3.8727521 3.8764683 3.9042204 3.9042703 3.9499408 3.9757185 3.9861093 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 574 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 574 128 allocate hpanel 0.6 MB dimensions 574 128 allocate spanelus 0.6 MB dimensions 574 128 allocate slen 0.6 MB dimensions 574 128 allocate x2 0.6 MB dimensions 574 128 allocate legendre 7.3 MB dimensions 574 13 128 allocate al,bl (row) 0.2 MB dimensions 574 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 574 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 574 4 allocate phsc 0.0 MB dimensions 574 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 173 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6303.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1891.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 283.325 Mflops Seclr4(Backtransform (CPU)) : 0.030 474.995 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.36364 0.00000 17 MATRIX SIZE 574 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.3585258 -6.3286511 -6.3286500 -6.3285919 -6.3285779 -6.3224843 -6.3224587 -6.3219204 -6.3219115 -6.3199207 -6.3198755 -6.3198511 -6.3197996 -6.3118048 -6.3073830 -6.3073732 -3.6636510 -3.6636402 -3.6568367 -2.6868731 -0.8059306 -0.8019973 -0.7874496 -0.4851975 -0.4826031 -0.4778319 -0.4774451 -0.4770727 -0.4754658 -0.4754303 -0.4746277 -0.4735008 -0.4714984 -0.4711260 -0.4696043 -0.4683013 -0.4671369 -0.4655738 -0.4641223 -0.4634930 -0.4614452 -0.4602506 -0.4563774 -0.4551878 -0.4520043 -0.4507422 -0.4503079 -0.4498016 -0.0843244 0.0795924 0.1222826 0.1990320 0.2766262 0.3557955 0.4310199 0.4335298 0.4490952 0.4912305 0.5137180 0.5304738 0.5765314 0.5775804 0.5981304 0.6276241 0.6359064 0.6464116 0.6638342 0.6910269 0.7047630 0.7117370 0.7804092 0.7985760 0.8372731 0.8487311 0.8763350 0.8911390 0.8966879 0.9812189 0.9844340 1.0580099 1.1731218 1.2030432 1.2365534 1.2725981 1.2761542 1.2934466 1.4180696 1.4450016 1.4955678 1.5318322 1.6048020 1.6387355 1.6517550 1.7071324 1.7177464 1.7615690 1.7806054 1.8166887 1.8544201 1.8612296 1.8828050 1.9624624 1.9934050 2.0478770 2.0636846 2.1708817 2.1807781 2.2231768 2.2317514 2.2670311 2.2889545 2.3049019 2.3364028 2.3860207 2.4130468 2.4549683 2.4971875 2.5200997 2.5506843 2.5708186 2.5716722 2.5900376 2.6106770 2.6446355 2.6536470 2.6567908 2.6805594 2.7363000 2.7466306 2.7611217 2.7746976 2.8180883 2.8209847 2.8289995 2.8394360 2.9279291 2.9861326 3.0079312 3.0407824 3.0471721 3.0557487 3.1134147 3.1203221 3.1445937 3.2546614 3.2699742 3.3511743 3.3608479 3.3915558 3.3956601 3.4391813 3.4464686 3.4868094 3.4920906 3.5138287 3.5645865 3.5735042 3.5786374 3.5880915 3.6166458 3.6812054 3.6813113 3.7091282 3.7398585 3.7422840 3.7480349 3.7924617 3.8274107 3.8527902 3.8649355 3.8771018 3.8991081 3.9714584 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 573 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 573 128 allocate hpanel 0.6 MB dimensions 573 128 allocate spanelus 0.6 MB dimensions 573 128 allocate slen 0.6 MB dimensions 573 128 allocate x2 0.6 MB dimensions 573 128 allocate legendre 7.3 MB dimensions 573 13 128 allocate al,bl (row) 0.2 MB dimensions 573 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 573 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 573 4 allocate phsc 0.0 MB dimensions 573 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6271.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1881.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 272.656 Mflops Seclr4(Backtransform (CPU)) : 0.030 478.813 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.36364 0.14286 18 MATRIX SIZE 573 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585256 -6.3286523 -6.3286477 -6.3285971 -6.3285699 -6.3224914 -6.3224702 -6.3219231 -6.3219049 -6.3199182 -6.3198744 -6.3198538 -6.3197918 -6.3118115 -6.3073830 -6.3073634 -3.6636514 -3.6636374 -3.6568374 -2.6868723 -0.8059082 -0.8020836 -0.7874321 -0.4851730 -0.4824107 -0.4781977 -0.4780836 -0.4774047 -0.4755212 -0.4751548 -0.4746825 -0.4731003 -0.4718145 -0.4703810 -0.4693774 -0.4683037 -0.4671893 -0.4656762 -0.4640151 -0.4627015 -0.4615742 -0.4605666 -0.4568061 -0.4551244 -0.4523202 -0.4506970 -0.4500020 -0.4497005 -0.0791955 0.0804221 0.0986163 0.2235244 0.2593742 0.3812501 0.4353670 0.4354844 0.4512034 0.4852436 0.5158320 0.5284364 0.5684561 0.5718719 0.5929895 0.6290637 0.6337657 0.6472926 0.6631633 0.6668733 0.7136307 0.7472974 0.7508404 0.7984997 0.8079183 0.8565996 0.8830438 0.9136220 0.9176595 0.9384860 1.0064188 1.0904934 1.1568205 1.1771152 1.2059441 1.2787921 1.2834487 1.3399684 1.4483732 1.4630372 1.4835396 1.5100561 1.5193972 1.6563308 1.6901479 1.7138085 1.7285825 1.7559981 1.8133028 1.8322114 1.8425801 1.8670975 1.8806824 1.9023061 1.9902623 2.0305210 2.0972567 2.1618296 2.1727923 2.1994764 2.2510525 2.2510876 2.3310513 2.3417329 2.3491995 2.3660948 2.4109441 2.4281714 2.4644765 2.5111884 2.5119104 2.5332864 2.5625430 2.5917851 2.6038788 2.6209652 2.6541889 2.6687506 2.6956961 2.7372606 2.7709801 2.7934710 2.7940396 2.8105223 2.8172762 2.8477655 2.9245517 2.9449985 2.9653574 2.9943538 3.0124787 3.0555956 3.1254164 3.1533522 3.1604869 3.2143616 3.2213416 3.2341564 3.2797580 3.3409192 3.3554686 3.4100301 3.4263699 3.4373296 3.4691965 3.4998968 3.5201128 3.5236750 3.5462544 3.5795427 3.6063238 3.6396436 3.6528974 3.6704508 3.6985703 3.7618506 3.7666592 3.7815028 3.7986813 3.8197171 3.8370819 3.8590428 3.9079809 3.9316529 3.9395676 3.9418820 3.9898807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 570 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 570 128 allocate hpanel 0.6 MB dimensions 570 128 allocate spanelus 0.6 MB dimensions 570 128 allocate slen 0.6 MB dimensions 570 128 allocate x2 0.6 MB dimensions 570 128 allocate legendre 7.2 MB dimensions 570 13 128 allocate al,bl (row) 0.2 MB dimensions 570 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 570 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 570 4 allocate phsc 0.0 MB dimensions 570 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6173.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2057.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 274.360 Mflops Seclr4(Backtransform (CPU)) : 0.020 714.780 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.36364 0.28571 19 MATRIX SIZE 570 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585255 -6.3286484 -6.3286412 -6.3286022 -6.3285738 -6.3224858 -6.3224615 -6.3219222 -6.3218960 -6.3199115 -6.3198775 -6.3198593 -6.3197928 -6.3118016 -6.3073821 -6.3073597 -3.6636507 -3.6636353 -3.6568339 -2.6868715 -0.8058641 -0.8022597 -0.7874148 -0.4849300 -0.4819090 -0.4796679 -0.4789396 -0.4772638 -0.4753839 -0.4747516 -0.4745855 -0.4728648 -0.4722649 -0.4691717 -0.4683641 -0.4682393 -0.4672272 -0.4657014 -0.4642881 -0.4618720 -0.4613565 -0.4611795 -0.4575151 -0.4547940 -0.4528413 -0.4507743 -0.4504719 -0.4487757 -0.0651776 0.0586407 0.0860586 0.2153706 0.2886084 0.4169272 0.4403958 0.4483289 0.4566414 0.4661153 0.5199291 0.5234985 0.5484920 0.5585800 0.5853966 0.6281129 0.6319026 0.6492470 0.6503759 0.6642632 0.7174768 0.7307064 0.7624011 0.7975886 0.8051449 0.8346708 0.8567059 0.9363989 0.9562906 0.9766186 0.9980040 1.0825621 1.1137552 1.1677972 1.2414715 1.2895070 1.3157972 1.3446190 1.4112229 1.4289797 1.4918703 1.5405370 1.5545583 1.6362931 1.6934877 1.7058165 1.7223943 1.7527250 1.7779200 1.7800933 1.8856854 1.8947737 1.9187381 1.9190513 2.0078180 2.0544260 2.0693113 2.1335334 2.1680061 2.1777079 2.2479182 2.2545182 2.2912911 2.3123664 2.3489776 2.3763205 2.3829719 2.4148835 2.4577827 2.4702002 2.4993134 2.5274603 2.5415205 2.5724836 2.6044835 2.6212547 2.6572823 2.6589693 2.7393076 2.7635903 2.7709324 2.7909693 2.8344400 2.8530220 2.8876803 2.8924929 2.9320675 2.9564225 2.9848792 2.9999331 3.0569112 3.0793112 3.1708865 3.1853947 3.2053969 3.2076969 3.2248712 3.2632273 3.2819511 3.2872560 3.3062642 3.3607921 3.3806825 3.3816261 3.4232684 3.4735910 3.5076351 3.5238604 3.5679436 3.5994244 3.6173292 3.6203294 3.6839801 3.6989742 3.7084088 3.7500517 3.7676289 3.7797059 3.7990139 3.8275520 3.8384697 3.8570312 3.8640116 3.8895175 3.9026676 3.9307290 3.9399344 3.9962958 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 570 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 570 128 allocate hpanel 0.6 MB dimensions 570 128 allocate spanelus 0.6 MB dimensions 570 128 allocate slen 0.6 MB dimensions 570 128 allocate x2 0.6 MB dimensions 570 128 allocate legendre 7.2 MB dimensions 570 13 128 allocate al,bl (row) 0.2 MB dimensions 570 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 570 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 570 4 allocate phsc 0.0 MB dimensions 570 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6173.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2057.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 274.360 Mflops Seclr4(Backtransform (CPU)) : 0.020 714.780 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.36364 0.42857 20 MATRIX SIZE 570 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585255 -6.3286457 -6.3286454 -6.3286097 -6.3285759 -6.3224714 -6.3224494 -6.3219293 -6.3219080 -6.3199168 -6.3198741 -6.3198626 -6.3197964 -6.3117965 -6.3073841 -6.3073627 -3.6636513 -3.6636354 -3.6568348 -2.6868723 -0.8058271 -0.8024148 -0.7874080 -0.4848348 -0.4817816 -0.4801331 -0.4791967 -0.4772261 -0.4752314 -0.4749252 -0.4745304 -0.4736860 -0.4716803 -0.4688809 -0.4681531 -0.4675710 -0.4669140 -0.4659432 -0.4644615 -0.4626773 -0.4614825 -0.4606176 -0.4575669 -0.4543984 -0.4535014 -0.4511959 -0.4506514 -0.4483236 -0.0487720 0.0296830 0.0893774 0.1968199 0.3401210 0.4184830 0.4423339 0.4450621 0.4620944 0.4697831 0.5191472 0.5203956 0.5323220 0.5558590 0.5771444 0.6221554 0.6342490 0.6437161 0.6504446 0.6641352 0.7161924 0.7323989 0.7464829 0.7730068 0.8130148 0.8425156 0.8840480 0.9183700 0.9559364 0.9746157 1.0484573 1.0534383 1.1052091 1.1740365 1.2687159 1.2921708 1.2956433 1.3695627 1.3778250 1.4408681 1.4844917 1.5523594 1.6089421 1.6469964 1.6481333 1.6928258 1.7057290 1.7340527 1.7485995 1.7682986 1.8800326 1.8996291 1.9486600 1.9819338 2.0394933 2.0894823 2.1211055 2.1523388 2.1615863 2.1778045 2.1876396 2.2172854 2.2299328 2.2419515 2.2998011 2.3302506 2.3762328 2.3997268 2.4068857 2.4579568 2.5328991 2.5660246 2.5791335 2.5987076 2.6155616 2.6487947 2.6663334 2.7082616 2.7208601 2.7535577 2.7795324 2.8072809 2.8110331 2.8726374 2.8974334 2.9297136 2.9577352 2.9897823 3.0015967 3.0659192 3.0720582 3.1055820 3.1141570 3.1457099 3.1763681 3.1922694 3.2145509 3.2199407 3.2734129 3.3069686 3.3644955 3.3694032 3.3778673 3.4237174 3.4513722 3.4679878 3.4950664 3.5345149 3.5553324 3.5733786 3.6156077 3.6464829 3.6491139 3.6722776 3.6852250 3.7395905 3.7444566 3.7738148 3.8011032 3.8076243 3.8290378 3.8540318 3.8556659 3.8694524 3.8715757 3.8962461 3.9456226 3.9686292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 568 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 568 128 allocate hpanel 0.6 MB dimensions 568 128 allocate spanelus 0.6 MB dimensions 568 128 allocate slen 0.6 MB dimensions 568 128 allocate x2 0.6 MB dimensions 568 128 allocate legendre 7.2 MB dimensions 568 13 128 allocate al,bl (row) 0.2 MB dimensions 568 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 568 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 568 4 allocate phsc 0.0 MB dimensions 568 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6108.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1832.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 274.532 Mflops Seclr4(Backtransform (CPU)) : 0.020 705.740 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.45455 0.00000 21 MATRIX SIZE 568 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.3585277 -6.3286475 -6.3286420 -6.3285900 -6.3285521 -6.3224917 -6.3224689 -6.3219202 -6.3219038 -6.3199137 -6.3198602 -6.3198570 -6.3197711 -6.3118074 -6.3073799 -6.3073481 -3.6636491 -3.6636328 -3.6568354 -2.6868208 -0.8091935 -0.8015899 -0.7874944 -0.4841905 -0.4830593 -0.4777182 -0.4767599 -0.4761815 -0.4741724 -0.4734120 -0.4727279 -0.4720718 -0.4714097 -0.4703624 -0.4703181 -0.4701813 -0.4683629 -0.4667641 -0.4665727 -0.4636167 -0.4609152 -0.4592466 -0.4575352 -0.4551112 -0.4524293 -0.4497637 -0.4496858 -0.4496688 -0.0402601 0.0246854 0.1286324 0.2403089 0.2578705 0.3175728 0.4204582 0.4379947 0.4465405 0.4959358 0.5104410 0.5293118 0.5795368 0.5884712 0.6042941 0.6266938 0.6334410 0.6472764 0.6598488 0.7010236 0.7111181 0.7358274 0.7722881 0.7928266 0.8466724 0.8537516 0.8651679 0.8652058 0.8766271 0.9280880 0.9488426 1.1241458 1.2184859 1.2224100 1.2679042 1.2780680 1.2799463 1.3400469 1.3915531 1.5085661 1.5097514 1.5399520 1.5644473 1.6160609 1.6324251 1.6885339 1.7336506 1.7365273 1.7586260 1.8637631 1.8739598 1.8963501 1.9564191 1.9668171 2.0549864 2.0554205 2.0869496 2.0955573 2.1121324 2.1644559 2.1864864 2.2010796 2.2581672 2.2617899 2.2645744 2.3232470 2.4044211 2.4131932 2.4972657 2.5548008 2.5718505 2.5969713 2.6038682 2.6185268 2.6576807 2.6772201 2.6800889 2.6828132 2.6931334 2.7038927 2.7150799 2.7413295 2.7491458 2.7861257 2.7929819 2.8243756 2.8426831 2.8578189 2.9310002 2.9350903 2.9396618 2.9683924 3.1365267 3.1540121 3.2275002 3.2642118 3.2708670 3.2764957 3.3194917 3.3505831 3.3888413 3.4246126 3.4581643 3.4639481 3.4878120 3.4924046 3.5346204 3.5583719 3.6088797 3.6489442 3.6738229 3.7025857 3.7312215 3.7461224 3.7569147 3.7731014 3.7822604 3.8399276 3.8511474 3.8606088 3.8859300 3.9260973 3.9263462 3.9341683 3.9620853 3.9787308 3.9856193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 569 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 569 128 allocate hpanel 0.6 MB dimensions 569 128 allocate spanelus 0.6 MB dimensions 569 128 allocate slen 0.6 MB dimensions 569 128 allocate x2 0.6 MB dimensions 569 128 allocate legendre 7.2 MB dimensions 569 13 128 allocate al,bl (row) 0.2 MB dimensions 569 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 569 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 569 4 allocate phsc 0.0 MB dimensions 569 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6140.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2046.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 272.919 Mflops Seclr4(Backtransform (CPU)) : 0.020 708.227 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.45455 0.14286 22 MATRIX SIZE 569 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585277 -6.3286426 -6.3286409 -6.3285959 -6.3285670 -6.3224910 -6.3224634 -6.3219138 -6.3219016 -6.3199139 -6.3198643 -6.3198529 -6.3197863 -6.3118034 -6.3073777 -6.3073593 -3.6636496 -3.6636349 -3.6568333 -2.6868213 -0.8091749 -0.8016610 -0.7874983 -0.4839531 -0.4829271 -0.4778610 -0.4778095 -0.4759339 -0.4742508 -0.4728294 -0.4727589 -0.4719094 -0.4714467 -0.4704423 -0.4701895 -0.4701067 -0.4687037 -0.4670175 -0.4667262 -0.4628326 -0.4608559 -0.4596235 -0.4578887 -0.4549228 -0.4525946 -0.4499286 -0.4497042 -0.4494492 -0.0351756 0.0255970 0.1181056 0.2155422 0.2645912 0.3578277 0.4236182 0.4400132 0.4491879 0.4945486 0.5068445 0.5256972 0.5729273 0.5851042 0.5981597 0.6270372 0.6320552 0.6478818 0.6590084 0.6709768 0.7342006 0.7537042 0.7586148 0.7921376 0.8123175 0.8296592 0.8423760 0.8850214 0.9089896 0.9511773 1.0077384 1.0823808 1.1690842 1.1800225 1.2672514 1.3198272 1.3507243 1.3677426 1.4178859 1.4774970 1.5104969 1.5171976 1.5182423 1.5657757 1.6591562 1.7320540 1.7383900 1.7701655 1.7733416 1.8202660 1.8763237 1.9113116 1.9449768 1.9806127 2.0147728 2.0432404 2.0456382 2.0962043 2.1292331 2.1318641 2.1867112 2.2192866 2.2620941 2.3075431 2.3442505 2.3540285 2.4140540 2.4240709 2.4836908 2.4907771 2.5286804 2.5472294 2.5642550 2.5694647 2.5737420 2.6292212 2.6380829 2.6922912 2.7141987 2.7241373 2.7319304 2.7717573 2.7785801 2.7939034 2.8418327 2.8590934 2.8884561 2.9299891 2.9630535 2.9966769 3.0079246 3.0219822 3.0549941 3.1326403 3.1618011 3.2462028 3.2575484 3.2970700 3.3098551 3.3611145 3.3994243 3.4200942 3.4251849 3.4624670 3.4766090 3.5419587 3.5454377 3.5734410 3.5991677 3.6347100 3.6419517 3.6506555 3.6851023 3.7395207 3.7472389 3.7907174 3.7920841 3.8269400 3.8344287 3.8431661 3.8739739 3.8954618 3.9126359 3.9442752 3.9486921 3.9518669 3.9668131 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 569 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 569 128 allocate hpanel 0.6 MB dimensions 569 128 allocate spanelus 0.6 MB dimensions 569 128 allocate slen 0.6 MB dimensions 569 128 allocate x2 0.6 MB dimensions 569 128 allocate legendre 7.2 MB dimensions 569 13 128 allocate al,bl (row) 0.2 MB dimensions 569 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 569 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 569 4 allocate phsc 0.0 MB dimensions 569 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6140.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2046.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 269.919 Mflops Seclr4(Backtransform (CPU)) : 0.020 712.274 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.45455 0.28571 23 MATRIX SIZE 569 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585279 -6.3286486 -6.3286449 -6.3285934 -6.3285783 -6.3224780 -6.3224565 -6.3219213 -6.3218969 -6.3199168 -6.3198637 -6.3198592 -6.3197988 -6.3117984 -6.3073832 -6.3073687 -3.6636475 -3.6636353 -3.6568322 -2.6868228 -0.8091292 -0.8018408 -0.7874967 -0.4837733 -0.4827681 -0.4791367 -0.4777991 -0.4755760 -0.4744445 -0.4732399 -0.4727316 -0.4717035 -0.4712039 -0.4702294 -0.4700700 -0.4699889 -0.4683586 -0.4673953 -0.4666355 -0.4618275 -0.4615500 -0.4595934 -0.4581010 -0.4546836 -0.4532866 -0.4504997 -0.4498162 -0.4489090 -0.0221743 0.0290493 0.0982028 0.1680841 0.3077799 0.4124332 0.4327045 0.4451373 0.4563538 0.4809338 0.5014978 0.5163896 0.5571118 0.5735323 0.5846019 0.6278600 0.6285337 0.6490043 0.6506140 0.6613749 0.7208280 0.7399337 0.7542850 0.8044441 0.8057692 0.8245028 0.8451742 0.8799777 0.9534797 0.9805961 1.0258048 1.0829105 1.1050348 1.1511910 1.3128145 1.3600420 1.3673899 1.4041629 1.4286071 1.4574763 1.4726425 1.5079695 1.5329075 1.5450200 1.6203782 1.7080858 1.7427022 1.7537728 1.8321832 1.8525808 1.8926930 1.8967476 1.9172645 1.9821433 2.0051987 2.0320095 2.0354795 2.1022027 2.1279798 2.1399723 2.1876495 2.2147339 2.3166438 2.3448605 2.3589306 2.3652973 2.3750593 2.4023259 2.4051140 2.4355403 2.5077516 2.5117028 2.5437141 2.5711387 2.5747024 2.6121246 2.6286108 2.6397402 2.6710820 2.6867599 2.7154690 2.8193018 2.8314033 2.8591624 2.8742783 2.9466388 2.9782267 2.9928900 3.0078039 3.0257244 3.0457994 3.1192375 3.1222746 3.1441353 3.1577482 3.1960403 3.2123029 3.2746101 3.2931154 3.3203654 3.3431625 3.3467287 3.4067617 3.4662012 3.4851177 3.5471107 3.5523067 3.5898038 3.5922215 3.6260410 3.6354283 3.6521257 3.6579601 3.7009223 3.7066873 3.7447207 3.7591899 3.8006435 3.8279279 3.8475679 3.8532975 3.8784792 3.8799267 3.9304670 3.9318894 3.9706451 3.9802146 3.9859450 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 573 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 573 128 allocate hpanel 0.6 MB dimensions 573 128 allocate spanelus 0.6 MB dimensions 573 128 allocate slen 0.6 MB dimensions 573 128 allocate x2 0.6 MB dimensions 573 128 allocate legendre 7.3 MB dimensions 573 13 128 allocate al,bl (row) 0.2 MB dimensions 573 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 573 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 573 4 allocate phsc 0.0 MB dimensions 573 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6271.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1881.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 278.715 Mflops Seclr4(Backtransform (CPU)) : 0.030 478.813 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.45455 0.42857 24 MATRIX SIZE 573 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585280 -6.3286512 -6.3286510 -6.3285985 -6.3285790 -6.3224770 -6.3224526 -6.3219296 -6.3219139 -6.3199223 -6.3198672 -6.3198627 -6.3198024 -6.3117989 -6.3073859 -6.3073678 -3.6636490 -3.6636372 -3.6568355 -2.6868236 -0.8090924 -0.8019883 -0.7874868 -0.4837822 -0.4827927 -0.4796355 -0.4775961 -0.4753569 -0.4747146 -0.4735524 -0.4728510 -0.4713557 -0.4710851 -0.4702427 -0.4700629 -0.4696965 -0.4680716 -0.4679872 -0.4662827 -0.4631206 -0.4607574 -0.4595458 -0.4581806 -0.4546011 -0.4538929 -0.4512521 -0.4498773 -0.4484379 -0.0098303 0.0365509 0.0795480 0.1383190 0.3549485 0.4321431 0.4487790 0.4500000 0.4604056 0.4642842 0.5002462 0.5067141 0.5438453 0.5575692 0.5749333 0.6259598 0.6283601 0.6440702 0.6495571 0.6607972 0.7089063 0.7215439 0.7574044 0.7928240 0.7965542 0.8453871 0.8902815 0.8980399 0.9347450 0.9721080 1.0056513 1.0417569 1.1560345 1.2058375 1.2918173 1.3461443 1.3558365 1.3933472 1.4363570 1.4622357 1.4979750 1.5136747 1.5522762 1.5763939 1.5968234 1.6570317 1.7255863 1.7353925 1.7873237 1.8475533 1.8576096 1.9639934 1.9970257 2.0102791 2.0191158 2.0369800 2.0428586 2.1165291 2.1321816 2.1354919 2.2002854 2.2263281 2.2299894 2.2559915 2.2974530 2.3185141 2.4013872 2.4015708 2.4210019 2.4432499 2.4805650 2.5247513 2.5251859 2.5337915 2.5745993 2.6172403 2.6344580 2.6830388 2.7252835 2.7334757 2.7597081 2.7755275 2.8381773 2.8775006 2.8911152 2.8945974 2.9236129 3.0334433 3.0638560 3.0978185 3.1039588 3.1172673 3.1211821 3.1686418 3.1806542 3.2142288 3.2468377 3.2956774 3.3266885 3.3346899 3.3602235 3.3641166 3.3814599 3.4151709 3.4363209 3.4531007 3.4665569 3.4866825 3.5847015 3.6052051 3.6379175 3.6775042 3.6805881 3.6965293 3.7128408 3.7352734 3.7627939 3.7753553 3.8277422 3.8281254 3.8679833 3.8684670 3.8875782 3.8933726 3.9256804 3.9711716 3.9822275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 565 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 565 128 allocate hpanel 0.6 MB dimensions 565 128 allocate spanelus 0.6 MB dimensions 565 128 allocate slen 0.6 MB dimensions 565 128 allocate x2 0.6 MB dimensions 565 128 allocate legendre 7.2 MB dimensions 565 13 128 allocate al,bl (row) 0.2 MB dimensions 565 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 565 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 565 4 allocate phsc 0.0 MB dimensions 565 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 178 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3006.035 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2004.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 267.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 710.276 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.09091 0.09091 0.00000 25 MATRIX SIZE 565 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.3585150 -6.3286278 -6.3286266 -6.3285818 -6.3285817 -6.3224874 -6.3224816 -6.3219227 -6.3219157 -6.3198998 -6.3198979 -6.3198074 -6.3198071 -6.3118138 -6.3073651 -6.3073603 -3.6636405 -3.6636388 -3.6568446 -2.6870867 -0.8037628 -0.7893895 -0.7884405 -0.4881006 -0.4834639 -0.4818816 -0.4803242 -0.4797036 -0.4784700 -0.4775023 -0.4757219 -0.4724983 -0.4724664 -0.4711381 -0.4701931 -0.4652813 -0.4649521 -0.4641111 -0.4622934 -0.4621963 -0.4583607 -0.4577648 -0.4561752 -0.4545787 -0.4525617 -0.4512516 -0.4502150 -0.4497848 -0.1635467 0.1027856 0.1070483 0.2221290 0.3743374 0.4049916 0.4155774 0.4417807 0.4686071 0.4946283 0.5080601 0.5081015 0.5725989 0.5843078 0.5969481 0.6372614 0.6481509 0.6552690 0.6658133 0.6678675 0.7205449 0.7216284 0.7361540 0.7614862 0.8265619 0.8879223 0.8945544 0.9104027 0.9368226 1.0039040 1.0292844 1.0521164 1.0947646 1.1263209 1.1869901 1.2367979 1.2757444 1.2785855 1.3933482 1.4058684 1.4279430 1.4300332 1.4494487 1.5319877 1.5468653 1.6677086 1.6909793 1.6925803 1.8134696 1.8305023 1.9024569 1.9040807 1.9881645 2.0767583 2.0984707 2.1308206 2.1940424 2.2020536 2.2315492 2.2365553 2.2541163 2.2994715 2.3041790 2.4099881 2.4244332 2.4297936 2.4435848 2.5390170 2.5511931 2.5648172 2.5652294 2.5784465 2.6171184 2.6722459 2.6831891 2.7083777 2.7262597 2.7458178 2.7716249 2.8084362 2.8115638 2.8122451 2.8499950 2.8632871 2.8940354 2.9497822 2.9567902 2.9679066 2.9788948 3.0066573 3.0289376 3.0857137 3.0933949 3.0966846 3.1326561 3.1370019 3.1390790 3.1440596 3.1753999 3.1993642 3.2394197 3.2711487 3.2762219 3.2888062 3.3340786 3.4131790 3.4198385 3.4237382 3.4381960 3.4575530 3.4685441 3.4771917 3.4775902 3.5441583 3.5643928 3.6137343 3.6383473 3.6607741 3.7442889 3.7553814 3.7632191 3.7846000 3.7980378 3.8506513 3.8586857 3.8774941 3.9329550 3.9498981 3.9651431 3.9652630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 565 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 565 128 allocate hpanel 0.6 MB dimensions 565 128 allocate spanelus 0.6 MB dimensions 565 128 allocate slen 0.6 MB dimensions 565 128 allocate x2 0.6 MB dimensions 565 128 allocate legendre 7.2 MB dimensions 565 13 128 allocate al,bl (row) 0.2 MB dimensions 565 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 565 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 565 4 allocate phsc 0.0 MB dimensions 565 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 178 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6012.071 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1803.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 296.892 Mflops Seclr4(Backtransform (CPU)) : 0.030 473.517 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.09091 0.09091 0.14286 26 MATRIX SIZE 565 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585151 -6.3286318 -6.3286259 -6.3285832 -6.3285785 -6.3224779 -6.3224717 -6.3219243 -6.3219131 -6.3199023 -6.3198962 -6.3198087 -6.3198037 -6.3118106 -6.3073638 -6.3073631 -3.6636406 -3.6636395 -3.6568420 -2.6870875 -0.8038787 -0.7893856 -0.7884452 -0.4877820 -0.4834017 -0.4815660 -0.4805197 -0.4796672 -0.4794698 -0.4787969 -0.4756436 -0.4715026 -0.4711774 -0.4710452 -0.4704496 -0.4653151 -0.4648451 -0.4642361 -0.4620439 -0.4616965 -0.4584730 -0.4575368 -0.4558617 -0.4545230 -0.4544850 -0.4506204 -0.4503706 -0.4493018 -0.1573844 0.0432317 0.1700309 0.2231285 0.3706916 0.4077116 0.4169094 0.4392146 0.4632843 0.4810059 0.5066250 0.5278877 0.5506502 0.5882114 0.5955317 0.6364267 0.6443952 0.6510599 0.6717500 0.6798560 0.7165648 0.7167651 0.7468074 0.7728416 0.8227361 0.8865844 0.8975241 0.9112430 0.9491126 1.0047502 1.0200910 1.0554206 1.0940918 1.1105197 1.1391477 1.2025948 1.3047104 1.3337787 1.3656987 1.3743418 1.4252694 1.4868825 1.5173690 1.5200528 1.5432007 1.6356669 1.6817682 1.7263845 1.7831287 1.8168321 1.9005620 1.9674942 1.9960084 2.0251734 2.1048860 2.1148726 2.1629931 2.1935001 2.2143856 2.2155161 2.2633782 2.2751362 2.3713637 2.3873570 2.4074858 2.4182703 2.4684900 2.5000305 2.5302398 2.5664589 2.6084384 2.6112378 2.6154630 2.6670498 2.6832476 2.6934726 2.7347530 2.7748502 2.7941868 2.8052687 2.8226954 2.8587840 2.8589555 2.8827352 2.8854740 2.9348787 2.9504274 2.9505900 2.9654404 2.9832469 3.0067977 3.0594888 3.0815262 3.1122825 3.1201364 3.1480742 3.1515840 3.1781477 3.1815884 3.2305388 3.2386024 3.2676073 3.3063349 3.3106307 3.3631130 3.3650013 3.3879944 3.3904721 3.4236248 3.4533695 3.4927968 3.4956414 3.5274766 3.5520736 3.5933443 3.6105439 3.6136140 3.6447198 3.7140579 3.7424413 3.7440408 3.7807906 3.8067325 3.8113200 3.8515987 3.8830181 3.9269479 3.9587945 3.9932659 3.9994154 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 562 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.5 MB dimensions 562 128 allocate hpanel 0.5 MB dimensions 562 128 allocate spanelus 0.5 MB dimensions 562 128 allocate slen 0.5 MB dimensions 562 128 allocate x2 0.5 MB dimensions 562 128 allocate legendre 7.1 MB dimensions 562 13 128 allocate al,bl (row) 0.2 MB dimensions 562 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 562 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.5 MB dimensions 15 562 4 allocate phsc 0.0 MB dimensions 562 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 177 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2958.405 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2218.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 381.730 Mflops Seclr4(Backtransform (CPU)) : 0.030 465.870 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.09091 0.09091 0.28571 27 MATRIX SIZE 562 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585149 -6.3286342 -6.3286252 -6.3285847 -6.3285789 -6.3224651 -6.3224358 -6.3219325 -6.3219053 -6.3199039 -6.3198955 -6.3198091 -6.3198009 -6.3117956 -6.3073650 -6.3073630 -3.6636398 -3.6636395 -3.6568376 -2.6870864 -0.8041287 -0.7893683 -0.7884304 -0.4872680 -0.4832281 -0.4812116 -0.4807534 -0.4806400 -0.4803782 -0.4790938 -0.4760899 -0.4719060 -0.4711505 -0.4688395 -0.4684862 -0.4654594 -0.4651838 -0.4645950 -0.4613907 -0.4608101 -0.4585754 -0.4576192 -0.4566501 -0.4552274 -0.4542818 -0.4514109 -0.4510442 -0.4477418 -0.1395327 -0.0123505 0.2255182 0.2352248 0.3618463 0.4080494 0.4225475 0.4377001 0.4433760 0.4669146 0.5031826 0.5322802 0.5514746 0.5730525 0.5924261 0.6368146 0.6408701 0.6476330 0.6784194 0.7001125 0.7056686 0.7171323 0.7741871 0.7938658 0.8419769 0.8575761 0.8914721 0.9023394 0.9875613 0.9934956 1.0195090 1.0379548 1.0437595 1.1142951 1.1561443 1.1626482 1.2523056 1.3173195 1.3917021 1.4511836 1.4600516 1.4798210 1.5404552 1.5407438 1.5681273 1.6214163 1.7021740 1.7564752 1.7846530 1.8130518 1.8907800 1.9248571 1.9708633 2.0341388 2.0454705 2.0722650 2.1615976 2.1742881 2.2028879 2.2293601 2.2311118 2.3172081 2.3391997 2.3414425 2.4013567 2.4239725 2.4856706 2.5308059 2.5423450 2.5707595 2.6023964 2.6433293 2.6558754 2.6606873 2.6867019 2.7044772 2.7225108 2.7584127 2.7877839 2.7954463 2.8294029 2.8724750 2.8806408 2.8893879 2.9049630 2.9215091 2.9547162 2.9553440 2.9862358 2.9941155 3.0242545 3.0352824 3.0921791 3.1140179 3.1171630 3.1575760 3.1758959 3.1901556 3.2242728 3.2370450 3.2556812 3.2847843 3.2965379 3.3086469 3.3325497 3.3617568 3.3998901 3.4002196 3.4159676 3.4344925 3.4382371 3.5235885 3.5304870 3.5846784 3.6005095 3.6275981 3.6383891 3.6537718 3.6821581 3.6866195 3.7385329 3.7614526 3.7808628 3.7894394 3.8495117 3.8728435 3.8983716 3.9207727 3.9642345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 560 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.5 MB dimensions 560 128 allocate hpanel 0.5 MB dimensions 560 128 allocate spanelus 0.5 MB dimensions 560 128 allocate slen 0.5 MB dimensions 560 128 allocate x2 0.5 MB dimensions 560 128 allocate legendre 7.1 MB dimensions 560 13 128 allocate al,bl (row) 0.2 MB dimensions 560 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 560 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.5 MB dimensions 15 560 4 allocate phsc 0.0 MB dimensions 560 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 177 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5853.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1951.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 520.344 Mflops Seclr4(Backtransform (CPU)) : 0.040 346.920 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.09091 0.09091 0.42857 28 MATRIX SIZE 560 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585147 -6.3286323 -6.3286291 -6.3285839 -6.3285796 -6.3224665 -6.3224191 -6.3219578 -6.3218824 -6.3199013 -6.3198975 -6.3198078 -6.3198031 -6.3117967 -6.3073685 -6.3073647 -3.6636402 -3.6636394 -3.6568322 -2.6870865 -0.8043337 -0.7893533 -0.7884271 -0.4869308 -0.4831613 -0.4821861 -0.4813611 -0.4808189 -0.4798272 -0.4788331 -0.4764904 -0.4721629 -0.4718084 -0.4671283 -0.4669027 -0.4658533 -0.4654246 -0.4643263 -0.4608230 -0.4603822 -0.4587565 -0.4583733 -0.4571234 -0.4549191 -0.4539944 -0.4521453 -0.4520051 -0.4468207 -0.1138100 -0.0571194 0.2275936 0.2922291 0.3544455 0.3833239 0.4230692 0.4370685 0.4415743 0.4552802 0.5014333 0.5298802 0.5535073 0.5652465 0.5898960 0.6375511 0.6392803 0.6461191 0.6821984 0.6994319 0.7011443 0.7445414 0.7967767 0.8085256 0.8239524 0.8689317 0.8877099 0.9120385 0.9531398 0.9737221 0.9796926 1.0367390 1.0964468 1.0997679 1.1545096 1.1768883 1.2466824 1.2748964 1.3666157 1.4491657 1.4827670 1.4997723 1.5301542 1.5679187 1.6352105 1.6851518 1.7395540 1.7611309 1.8150258 1.8170869 1.8265920 1.8495760 1.9467983 1.9480495 2.0659960 2.0924257 2.1224684 2.1541909 2.1914761 2.2128011 2.2450400 2.3240627 2.3308901 2.3782517 2.3858748 2.4284581 2.4771462 2.5553379 2.5629029 2.5889503 2.6258103 2.6383071 2.6488662 2.6820133 2.6854878 2.6903111 2.7037409 2.7276126 2.7664158 2.8077920 2.8168909 2.8619006 2.8628851 2.8879579 2.8999243 2.9340919 2.9681591 2.9815574 3.0065889 3.0418296 3.0634941 3.0857238 3.0897709 3.1139144 3.1502175 3.1631698 3.1744461 3.1869375 3.2166492 3.2222375 3.2825722 3.2841954 3.3015423 3.3149767 3.3307780 3.3578731 3.3988215 3.4037971 3.4251391 3.4306584 3.4358347 3.4931499 3.5098463 3.5345632 3.5676686 3.5978460 3.6147530 3.6722669 3.6901481 3.7092395 3.7407966 3.7606848 3.8014708 3.8174894 3.8288924 3.8752810 3.9013398 3.9324355 3.9528363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 569 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 569 128 allocate hpanel 0.6 MB dimensions 569 128 allocate spanelus 0.6 MB dimensions 569 128 allocate slen 0.6 MB dimensions 569 128 allocate x2 0.6 MB dimensions 569 128 allocate legendre 7.2 MB dimensions 569 13 128 allocate al,bl (row) 0.2 MB dimensions 569 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 569 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 569 4 allocate phsc 0.0 MB dimensions 569 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 177 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6140.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2046.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 522.610 Mflops Seclr4(Backtransform (CPU)) : 0.040 358.161 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.09091 0.18182 0.00000 29 MATRIX SIZE 569 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585186 -6.3286422 -6.3286245 -6.3285997 -6.3285835 -6.3224856 -6.3224677 -6.3219159 -6.3219100 -6.3198995 -6.3198856 -6.3198333 -6.3198084 -6.3118096 -6.3073781 -6.3073622 -3.6636471 -3.6636399 -3.6568394 -2.6870200 -0.8031939 -0.7939369 -0.7887840 -0.4872370 -0.4821187 -0.4820249 -0.4792753 -0.4788277 -0.4784367 -0.4771235 -0.4754937 -0.4722487 -0.4722459 -0.4713641 -0.4706275 -0.4661240 -0.4656246 -0.4631733 -0.4624325 -0.4616915 -0.4600488 -0.4595854 -0.4559097 -0.4535109 -0.4534837 -0.4510154 -0.4506342 -0.4498270 -0.1455395 0.1083192 0.1253653 0.1951996 0.3405442 0.3783138 0.4214133 0.4429093 0.4688673 0.5026904 0.5136019 0.5187402 0.5495556 0.5740547 0.5965937 0.6330334 0.6465010 0.6548061 0.6608939 0.6678733 0.7014001 0.7231934 0.7472185 0.7904366 0.8582502 0.8648949 0.8946849 0.9149571 0.9733228 0.9901437 1.0082988 1.0612379 1.1073936 1.1242620 1.1702903 1.2017671 1.2873605 1.2946824 1.3979560 1.4360416 1.4603728 1.4754883 1.5286554 1.5547519 1.5862255 1.6418109 1.6638005 1.6983269 1.7887863 1.8688222 1.8801989 1.8835457 2.0155626 2.0707220 2.0722279 2.0824859 2.1398756 2.1793627 2.2060312 2.2168112 2.2717689 2.2909445 2.3051847 2.3537176 2.3873390 2.4306503 2.4402162 2.4557584 2.5293122 2.5427954 2.5691431 2.6072361 2.6226789 2.6445253 2.6683344 2.6714832 2.7143580 2.7322588 2.7365336 2.7597188 2.7639309 2.8034804 2.8233680 2.8383313 2.8934870 2.8950232 2.9223178 2.9548973 2.9804170 3.0267948 3.0484467 3.0637216 3.0987248 3.1286352 3.1315191 3.1808742 3.1816660 3.2066870 3.2484307 3.2498190 3.2570280 3.2774241 3.3178248 3.3408236 3.3579014 3.4251176 3.4361773 3.4531134 3.4578918 3.4792604 3.5105793 3.5341071 3.5672667 3.5792375 3.5975433 3.6156574 3.6768494 3.6870724 3.7278188 3.7706580 3.8094553 3.8105909 3.8246458 3.8772571 3.8824234 3.9006547 3.9323883 3.9604619 3.9919870 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 568 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 568 128 allocate hpanel 0.6 MB dimensions 568 128 allocate spanelus 0.6 MB dimensions 568 128 allocate slen 0.6 MB dimensions 568 128 allocate x2 0.6 MB dimensions 568 128 allocate legendre 7.2 MB dimensions 568 13 128 allocate al,bl (row) 0.2 MB dimensions 568 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 568 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 568 4 allocate phsc 0.0 MB dimensions 568 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6108.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1832.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 904.940 Mflops Seclr4(Backtransform (CPU)) : 0.020 709.773 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.4 K= 0.09091 0.18182 0.14286 30 MATRIX SIZE 568 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585185 -6.3286443 -6.3286231 -6.3285958 -6.3285791 -6.3224793 -6.3224714 -6.3219218 -6.3219142 -6.3199029 -6.3198846 -6.3198303 -6.3198051 -6.3118112 -6.3073765 -6.3073602 -3.6636464 -3.6636395 -3.6568407 -2.6870196 -0.8033035 -0.7939216 -0.7887757 -0.4871864 -0.4820708 -0.4817290 -0.4797602 -0.4792561 -0.4783260 -0.4781269 -0.4754427 -0.4723765 -0.4710303 -0.4708242 -0.4703455 -0.4660428 -0.4655217 -0.4634997 -0.4622013 -0.4615432 -0.4601149 -0.4595146 -0.4557250 -0.4548107 -0.4534623 -0.4511365 -0.4503639 -0.4495221 -0.1395984 0.0574218 0.1750937 0.2001328 0.3345049 0.3863176 0.4207365 0.4430805 0.4652828 0.4887466 0.5113669 0.5287283 0.5386279 0.5807794 0.5957395 0.6320634 0.6431310 0.6537463 0.6600156 0.6761034 0.7041042 0.7283625 0.7429377 0.7992292 0.8400717 0.8706972 0.8831094 0.9385870 0.9544428 1.0085659 1.0115246 1.0581182 1.0943391 1.1016981 1.1634796 1.2192607 1.2899720 1.3199736 1.3751836 1.4186789 1.4498248 1.4949033 1.5449842 1.5774860 1.5940285 1.6371621 1.6537580 1.7550210 1.7686739 1.8185668 1.8780204 1.9306244 2.0136707 2.0328746 2.0669463 2.0932465 2.1159873 2.1525237 2.1764331 2.2145508 2.2746190 2.2961574 2.3208635 2.3782040 2.4006117 2.4296320 2.4378938 2.4510903 2.5121721 2.5514302 2.5658029 2.5993751 2.6160550 2.6380935 2.6530383 2.6710342 2.6888125 2.7357780 2.7480208 2.7692959 2.7915145 2.8130222 2.8335179 2.8759133 2.8898620 2.9188670 2.9354572 2.9634939 2.9977752 3.0124007 3.0235714 3.0598192 3.1105098 3.1173589 3.1533539 3.1698192 3.1928009 3.2147334 3.2342452 3.2448980 3.2643270 3.2768906 3.3040903 3.3343585 3.3776468 3.4042666 3.4289831 3.4446458 3.4526388 3.5149523 3.5248748 3.5643700 3.5649631 3.5829098 3.6246425 3.6333237 3.6448656 3.6838623 3.7000363 3.7280846 3.7683348 3.7912681 3.7996062 3.8602505 3.8775678 3.9100181 3.9266116 3.9785901 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 565 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 565 128 allocate hpanel 0.6 MB dimensions 565 128 allocate spanelus 0.6 MB dimensions 565 128 allocate slen 0.6 MB dimensions 565 128 allocate x2 0.6 MB dimensions 565 128 allocate legendre 7.2 MB dimensions 565 13 128 allocate al,bl (row) 0.2 MB dimensions 565 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 565 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 565 4 allocate phsc 0.0 MB dimensions 565 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 177 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3006.035 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2004.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 267.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 706.285 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.09091 0.18182 0.28571 31 MATRIX SIZE 565 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585182 -6.3286389 -6.3286204 -6.3285972 -6.3285791 -6.3224720 -6.3224426 -6.3219356 -6.3218906 -6.3199037 -6.3198844 -6.3198307 -6.3198030 -6.3117997 -6.3073717 -6.3073623 -3.6636447 -3.6636387 -3.6568340 -2.6870186 -0.8035295 -0.7938906 -0.7887626 -0.4867887 -0.4819719 -0.4812242 -0.4807353 -0.4797078 -0.4794270 -0.4780707 -0.4757729 -0.4724457 -0.4714584 -0.4689631 -0.4682951 -0.4660601 -0.4651449 -0.4641684 -0.4617648 -0.4609892 -0.4601647 -0.4594948 -0.4565473 -0.4550231 -0.4533320 -0.4517822 -0.4510665 -0.4480817 -0.1225626 0.0044498 0.1928298 0.2454486 0.3242656 0.4036163 0.4118610 0.4434600 0.4491170 0.4764278 0.5033162 0.5187355 0.5627198 0.5698276 0.5950999 0.6323205 0.6391583 0.6475620 0.6672893 0.6831804 0.7092758 0.7253155 0.7710315 0.7897673 0.8167573 0.8810904 0.8944089 0.9118199 0.9507590 1.0132497 1.0321792 1.0407810 1.0897111 1.1078049 1.1715964 1.2037344 1.2431401 1.3312051 1.4038984 1.4185670 1.4615983 1.5142411 1.5338162 1.5847328 1.6271505 1.6399082 1.7058236 1.7279743 1.7949748 1.8260259 1.8966404 1.9196140 1.9595312 2.0211567 2.0253060 2.0667112 2.0794566 2.1057893 2.2101640 2.2276908 2.2752063 2.2972820 2.3001818 2.3753396 2.4033223 2.4250427 2.4377067 2.4569330 2.5000272 2.5256187 2.5578046 2.5837436 2.6051614 2.6407792 2.6764876 2.7064505 2.7220246 2.7448152 2.7658945 2.7780833 2.7943775 2.8345471 2.8470479 2.8955298 2.9052072 2.9241096 2.9336127 2.9671918 2.9904578 3.0223402 3.0488017 3.0793425 3.1091260 3.1245023 3.1465924 3.1678752 3.1918260 3.2172815 3.2311141 3.2491733 3.2855180 3.3010605 3.3176972 3.3417962 3.3556122 3.3812338 3.4098314 3.4569147 3.4702033 3.4912596 3.5419480 3.5488973 3.5816264 3.5859433 3.6136316 3.6378673 3.6485556 3.6762259 3.7001962 3.7168938 3.7271395 3.7643911 3.8257439 3.8361513 3.8613733 3.8999045 3.9373627 3.9558954 3.9950257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 564 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 564 128 allocate hpanel 0.6 MB dimensions 564 128 allocate spanelus 0.6 MB dimensions 564 128 allocate slen 0.6 MB dimensions 564 128 allocate x2 0.6 MB dimensions 564 128 allocate legendre 7.2 MB dimensions 564 13 128 allocate al,bl (row) 0.2 MB dimensions 564 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 564 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 564 4 allocate phsc 0.0 MB dimensions 564 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 178 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5980.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1794.061 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 268.773 Mflops Seclr4(Backtransform (CPU)) : 0.020 707.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.09091 0.18182 0.42857 32 MATRIX SIZE 564 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585180 -6.3286411 -6.3286198 -6.3285949 -6.3285825 -6.3224660 -6.3224305 -6.3219411 -6.3218921 -6.3199048 -6.3198835 -6.3198288 -6.3198039 -6.3117938 -6.3073716 -6.3073619 -3.6636435 -3.6636382 -3.6568330 -2.6870193 -0.8037216 -0.7938749 -0.7887546 -0.4864385 -0.4821049 -0.4818908 -0.4807789 -0.4802258 -0.4795814 -0.4779195 -0.4759677 -0.4724982 -0.4718164 -0.4676035 -0.4668886 -0.4659952 -0.4650905 -0.4647526 -0.4614255 -0.4605562 -0.4602928 -0.4596696 -0.4571688 -0.4546270 -0.4531920 -0.4524082 -0.4517915 -0.4472152 -0.0991043 -0.0372351 0.1953935 0.2941893 0.3230349 0.3765449 0.4201985 0.4398230 0.4467183 0.4692786 0.4996203 0.5230531 0.5473077 0.5790073 0.5943897 0.6321234 0.6389282 0.6431987 0.6716929 0.6826300 0.7170733 0.7369167 0.7700831 0.7986734 0.8119222 0.8464103 0.9028660 0.9202109 0.9589047 0.9720756 1.0376956 1.0685799 1.0937239 1.1354763 1.1540463 1.1860599 1.2362143 1.2881752 1.4010172 1.4509937 1.4918289 1.4979448 1.5674153 1.5796931 1.6428797 1.7007803 1.7162239 1.7234933 1.7815217 1.8161891 1.8817613 1.9015966 1.9556205 1.9895579 2.0057360 2.0650508 2.0843090 2.1523045 2.1626867 2.1816198 2.2339521 2.2918597 2.3149011 2.3530110 2.3975202 2.4339795 2.4519514 2.4593320 2.5245930 2.5314493 2.5614421 2.5749812 2.6047407 2.6509049 2.6569608 2.7049523 2.7194684 2.7524054 2.7688777 2.8064110 2.8495209 2.8571992 2.8734207 2.8923370 2.9122793 2.9179467 2.9529918 2.9582769 2.9873843 3.0235767 3.0454064 3.0757515 3.0797011 3.1182659 3.1586432 3.1727019 3.1963325 3.2240051 3.2366131 3.2729727 3.3021556 3.3199895 3.3401942 3.3552850 3.3648117 3.3961160 3.4054733 3.4318332 3.4416769 3.4879934 3.5057435 3.5253947 3.5692148 3.5903885 3.6010397 3.6224868 3.6694229 3.6977084 3.7038128 3.7251406 3.7456649 3.8046713 3.8119405 3.8285665 3.8663762 3.8763348 3.9037369 3.9248074 3.9516729 3.9772900 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 571 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 571 128 allocate hpanel 0.6 MB dimensions 571 128 allocate spanelus 0.6 MB dimensions 571 128 allocate slen 0.6 MB dimensions 571 128 allocate x2 0.6 MB dimensions 571 128 allocate legendre 7.2 MB dimensions 571 13 128 allocate al,bl (row) 0.2 MB dimensions 571 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 571 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 571 4 allocate phsc 0.0 MB dimensions 571 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 178 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3102.824 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2068.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 266.910 Mflops Seclr4(Backtransform (CPU)) : 0.020 725.441 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.09091 0.27273 0.00000 33 MATRIX SIZE 571 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585230 -6.3286501 -6.3286221 -6.3286015 -6.3285733 -6.3224840 -6.3224664 -6.3219177 -6.3219115 -6.3199045 -6.3198718 -6.3198455 -6.3198024 -6.3118075 -6.3073742 -6.3073629 -3.6636487 -3.6636407 -3.6568382 -2.6869306 -0.8024583 -0.8000803 -0.7888308 -0.4863009 -0.4822089 -0.4799063 -0.4787925 -0.4777017 -0.4767572 -0.4765714 -0.4746020 -0.4738429 -0.4718873 -0.4709766 -0.4699448 -0.4669872 -0.4666578 -0.4629354 -0.4625662 -0.4621606 -0.4619127 -0.4609978 -0.4555942 -0.4547446 -0.4522084 -0.4512817 -0.4505405 -0.4498890 -0.1167513 0.1166893 0.1334172 0.1695358 0.3038129 0.3642451 0.4292183 0.4410744 0.4611338 0.4869195 0.5169428 0.5191161 0.5549538 0.5769014 0.5935056 0.6280229 0.6440162 0.6461574 0.6672754 0.6694328 0.6816700 0.7288349 0.7652494 0.8003445 0.8381438 0.8613142 0.8685709 0.9505302 0.9674852 0.9992036 1.0417828 1.0720357 1.0911302 1.1008671 1.1871746 1.2112047 1.3220418 1.3280715 1.4034204 1.4381922 1.4746382 1.5011525 1.5801257 1.5894183 1.6175888 1.6459286 1.7171020 1.7471416 1.8092716 1.8232284 1.8758650 1.9131623 1.9204027 1.9600556 1.9953749 2.0895406 2.1219984 2.1591411 2.1889910 2.2153794 2.2439552 2.2997073 2.3373999 2.3562406 2.3758728 2.3816287 2.4134777 2.4520207 2.4684147 2.4832259 2.5275282 2.5341379 2.6011993 2.6029814 2.6281749 2.6353996 2.6930716 2.6997694 2.7051637 2.7465770 2.7604156 2.7879937 2.8139420 2.8365561 2.9045827 2.9089908 2.9160890 2.9598179 2.9891420 2.9977229 3.0560004 3.0740478 3.0918539 3.1305706 3.1434626 3.1592177 3.1983498 3.2155148 3.2579387 3.3072761 3.3380618 3.3472093 3.3606019 3.3852950 3.4015151 3.4050481 3.4448294 3.4561300 3.5281914 3.5549525 3.5917047 3.6173791 3.6278439 3.6673131 3.6738768 3.7041132 3.7090325 3.7866430 3.7877136 3.7947753 3.8200595 3.8456004 3.8608468 3.8901976 3.9139863 3.9269723 3.9330752 3.9591476 3.9876329 3.9911236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 572 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 572 128 allocate hpanel 0.6 MB dimensions 572 128 allocate spanelus 0.6 MB dimensions 572 128 allocate slen 0.6 MB dimensions 572 128 allocate x2 0.6 MB dimensions 572 128 allocate legendre 7.3 MB dimensions 572 13 128 allocate al,bl (row) 0.2 MB dimensions 572 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 572 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 572 4 allocate phsc 0.0 MB dimensions 572 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3119.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2079.436 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 274.211 Mflops Seclr4(Backtransform (CPU)) : 0.010 1439.610 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.09091 0.27273 0.14286 34 MATRIX SIZE 572 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585230 -6.3286505 -6.3286232 -6.3286100 -6.3285736 -6.3224864 -6.3224742 -6.3219260 -6.3219049 -6.3199045 -6.3198760 -6.3198543 -6.3198018 -6.3118128 -6.3073813 -6.3073612 -3.6636510 -3.6636401 -3.6568384 -2.6869307 -0.8025542 -0.8000709 -0.7888207 -0.4862740 -0.4819667 -0.4800104 -0.4794705 -0.4777013 -0.4774230 -0.4768182 -0.4750410 -0.4734794 -0.4712147 -0.4706704 -0.4695663 -0.4669124 -0.4665065 -0.4627837 -0.4624167 -0.4622981 -0.4620531 -0.4611840 -0.4556831 -0.4554144 -0.4522284 -0.4516614 -0.4502761 -0.4496603 -0.1112047 0.0783294 0.1396241 0.2064373 0.2913196 0.3781221 0.4281410 0.4443335 0.4635255 0.4759652 0.5156190 0.5280608 0.5364141 0.5828505 0.5929696 0.6273597 0.6399153 0.6495522 0.6578833 0.6695534 0.6952298 0.7354689 0.7538630 0.7907383 0.8261855 0.8845141 0.9006628 0.9220494 0.9335416 1.0121398 1.0401609 1.0577629 1.1024390 1.1316265 1.1730228 1.2516839 1.2845596 1.3266292 1.4059445 1.4161293 1.4857997 1.5193320 1.5730390 1.5773815 1.6240890 1.6974114 1.7146953 1.7386792 1.8209219 1.8272880 1.8628613 1.8802875 1.9126129 1.9883680 2.0059095 2.0406620 2.0972775 2.1701379 2.2067401 2.2302350 2.2528787 2.2681388 2.3183077 2.3406732 2.3719542 2.3885777 2.4047121 2.4343788 2.4945290 2.5134026 2.5237230 2.5538989 2.5823732 2.6015491 2.6057177 2.6549780 2.6769247 2.6834922 2.6973861 2.7416542 2.7642071 2.8140793 2.8216907 2.8802971 2.8842583 2.9149342 2.9344667 2.9778982 2.9858074 3.0167174 3.0302776 3.0777923 3.1178653 3.1493854 3.1591413 3.1907258 3.2036916 3.2231904 3.2537932 3.2623604 3.2987501 3.3349502 3.3629614 3.3883621 3.4205742 3.4258879 3.4444858 3.4809885 3.5077747 3.5578738 3.5907421 3.6015106 3.6216106 3.6302177 3.6698099 3.6912802 3.6925109 3.7539299 3.7741140 3.7980082 3.8194577 3.8412223 3.8561659 3.8696630 3.8923885 3.9397897 3.9505854 3.9871397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 568 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 568 128 allocate hpanel 0.6 MB dimensions 568 128 allocate spanelus 0.6 MB dimensions 568 128 allocate slen 0.6 MB dimensions 568 128 allocate x2 0.6 MB dimensions 568 128 allocate legendre 7.2 MB dimensions 568 13 128 allocate al,bl (row) 0.2 MB dimensions 568 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 568 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 568 4 allocate phsc 0.0 MB dimensions 568 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6108.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2036.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 265.580 Mflops Seclr4(Backtransform (CPU)) : 0.010 1419.546 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.09091 0.27273 0.28571 35 MATRIX SIZE 568 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585228 -6.3286484 -6.3286185 -6.3286082 -6.3285815 -6.3224731 -6.3224547 -6.3219301 -6.3218944 -6.3199045 -6.3198703 -6.3198543 -6.3198042 -6.3118007 -6.3073776 -6.3073627 -3.6636494 -3.6636395 -3.6568337 -2.6869304 -0.8027512 -0.8000317 -0.7888072 -0.4859396 -0.4813197 -0.4807801 -0.4797513 -0.4789266 -0.4775392 -0.4767461 -0.4753056 -0.4727750 -0.4718254 -0.4690384 -0.4683929 -0.4669572 -0.4661750 -0.4628181 -0.4627349 -0.4621743 -0.4619197 -0.4609736 -0.4566806 -0.4548134 -0.4523633 -0.4520415 -0.4509523 -0.4484863 -0.0956000 0.0307815 0.1433660 0.2624451 0.2727018 0.4030203 0.4196355 0.4490963 0.4544376 0.4700852 0.5108201 0.5145484 0.5461630 0.5767372 0.5941346 0.6277329 0.6351295 0.6476214 0.6551078 0.6699162 0.7117243 0.7271276 0.7609141 0.7752095 0.8212169 0.8590182 0.9065649 0.9389905 0.9615545 0.9731373 1.0245427 1.0792422 1.0982108 1.1673067 1.1973083 1.2212487 1.2766406 1.3222616 1.3896853 1.4533931 1.4919531 1.5053209 1.5356936 1.6491414 1.6551428 1.7034995 1.7151541 1.7239252 1.7626377 1.8585494 1.8678916 1.8925985 1.9163902 1.9704949 2.0039599 2.0437927 2.0786044 2.1462873 2.1851062 2.2023112 2.2442277 2.2890970 2.2969568 2.3320137 2.3448930 2.3522299 2.4292369 2.4523263 2.4702156 2.4932247 2.5177828 2.5455435 2.5920013 2.5951991 2.6323864 2.6391473 2.6811862 2.7312570 2.7399909 2.7463081 2.8038296 2.8119187 2.8390363 2.8830347 2.9051713 2.9367245 2.9457378 2.9784548 2.9883061 3.0187582 3.0546469 3.0748526 3.1254073 3.1366305 3.1701889 3.1953139 3.2103351 3.2293377 3.2460575 3.2863241 3.3102633 3.3455718 3.3742428 3.4048035 3.4270885 3.4419607 3.4508069 3.4892963 3.4943193 3.5107302 3.5506281 3.5703798 3.6129274 3.6399873 3.6633123 3.6728668 3.6835876 3.7354212 3.7403506 3.7594793 3.8055849 3.8381173 3.8551146 3.8712138 3.9033458 3.9217829 3.9407571 3.9961451 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 567 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 567 128 allocate hpanel 0.6 MB dimensions 567 128 allocate spanelus 0.6 MB dimensions 567 128 allocate slen 0.6 MB dimensions 567 128 allocate x2 0.6 MB dimensions 567 128 allocate legendre 7.2 MB dimensions 567 13 128 allocate al,bl (row) 0.2 MB dimensions 567 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 567 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 567 4 allocate phsc 0.0 MB dimensions 567 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 178 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6076.142 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1302.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 233.698 Mflops Seclr4(Backtransform (CPU)) : 0.020 715.313 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.09091 0.27273 0.42857 36 MATRIX SIZE 567 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585225 -6.3286451 -6.3286185 -6.3286081 -6.3285809 -6.3224699 -6.3224392 -6.3219274 -6.3218992 -6.3199027 -6.3198686 -6.3198554 -6.3198016 -6.3117930 -6.3073758 -6.3073611 -3.6636482 -3.6636369 -3.6568324 -2.6869298 -0.8029133 -0.7999999 -0.7887890 -0.4857020 -0.4815013 -0.4808953 -0.4799475 -0.4794742 -0.4775451 -0.4766537 -0.4754273 -0.4728580 -0.4718542 -0.4683120 -0.4670795 -0.4667933 -0.4662924 -0.4630595 -0.4630064 -0.4622462 -0.4621353 -0.4604598 -0.4569031 -0.4543343 -0.4529535 -0.4520090 -0.4516324 -0.4477534 -0.0756182 -0.0057325 0.1462523 0.2582587 0.3182630 0.3855605 0.4260937 0.4440558 0.4518983 0.4762275 0.5002188 0.5128628 0.5458414 0.5788772 0.5943986 0.6251720 0.6345625 0.6414891 0.6575436 0.6702624 0.7227577 0.7319962 0.7389891 0.7854274 0.8100605 0.8388719 0.8992336 0.9459092 0.9561670 1.0213392 1.0266421 1.0630909 1.1186556 1.1493217 1.1865068 1.2115766 1.2537072 1.3613385 1.4264238 1.4396320 1.4890665 1.4970412 1.5763937 1.6241378 1.6471781 1.6823586 1.7107002 1.7514373 1.7846478 1.8079519 1.8835299 1.9038348 1.9475248 1.9621369 1.9977158 2.0455868 2.1025703 2.1335293 2.1692217 2.1984177 2.2307960 2.2643501 2.2683917 2.2852271 2.3209235 2.3570722 2.3952905 2.4308273 2.4661349 2.4814987 2.5289813 2.5582901 2.6070877 2.6250443 2.6463876 2.6732371 2.6964207 2.7434618 2.7708998 2.7823907 2.8163900 2.8490267 2.8572130 2.8890440 2.8960853 2.9003113 2.9372352 2.9909701 3.0046192 3.0223666 3.0686340 3.0788238 3.0879377 3.1413929 3.1476026 3.1747570 3.2254905 3.2304540 3.2529479 3.2916764 3.3135833 3.3433857 3.3744022 3.4172123 3.4335540 3.4409005 3.4994755 3.5172512 3.5249944 3.5417748 3.5522269 3.5791231 3.6017896 3.6235069 3.6333601 3.6554395 3.6834708 3.7023232 3.7458688 3.7671874 3.7849047 3.7954267 3.8087298 3.8184395 3.8524465 3.8832605 3.9369239 3.9696551 3.9829816 3.9997239 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 570 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 570 128 allocate hpanel 0.6 MB dimensions 570 128 allocate spanelus 0.6 MB dimensions 570 128 allocate slen 0.6 MB dimensions 570 128 allocate x2 0.6 MB dimensions 570 128 allocate legendre 7.2 MB dimensions 570 13 128 allocate al,bl (row) 0.2 MB dimensions 570 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 570 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 570 4 allocate phsc 0.0 MB dimensions 570 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6173.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2057.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 368.543 Mflops Seclr4(Backtransform (CPU)) : 0.030 473.812 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.09091 0.36364 0.00000 37 MATRIX SIZE 570 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585270 -6.3286577 -6.3286183 -6.3286068 -6.3285629 -6.3224860 -6.3224604 -6.3219139 -6.3219028 -6.3199079 -6.3198628 -6.3198611 -6.3197932 -6.3118017 -6.3073834 -6.3073599 -3.6636517 -3.6636397 -3.6568344 -2.6868482 -0.8055862 -0.8017718 -0.7888555 -0.4851220 -0.4825387 -0.4789242 -0.4771135 -0.4762192 -0.4755903 -0.4754849 -0.4743781 -0.4735252 -0.4713914 -0.4711152 -0.4695534 -0.4681785 -0.4671370 -0.4655051 -0.4646622 -0.4631944 -0.4611437 -0.4600496 -0.4562701 -0.4552721 -0.4518250 -0.4509769 -0.4501165 -0.4498405 -0.0786566 0.0831725 0.1261699 0.1999788 0.2729619 0.3503223 0.4234173 0.4368002 0.4458077 0.4894374 0.5134138 0.5221803 0.5618939 0.5884854 0.5951097 0.6226666 0.6368847 0.6465188 0.6620958 0.6767361 0.6796291 0.7446381 0.7682436 0.7702317 0.8389282 0.8587214 0.8702741 0.9303483 0.9449469 0.9937470 1.0113000 1.0711064 1.1397212 1.1963962 1.2081276 1.2544487 1.2843287 1.3224348 1.4332068 1.4718091 1.4854833 1.5281531 1.5579258 1.6561970 1.6714494 1.6717143 1.7154455 1.7551281 1.7756093 1.8382307 1.8525998 1.9072185 1.9260312 1.9355189 1.9925743 2.0550939 2.0640802 2.1244358 2.1757038 2.1962256 2.2546222 2.2792128 2.2855433 2.2976823 2.3303249 2.3554298 2.4070429 2.4075263 2.4299815 2.4751505 2.5240174 2.5461266 2.5574596 2.5834323 2.5907478 2.6029253 2.6422429 2.6928403 2.7049319 2.7274364 2.7461027 2.7938551 2.8228248 2.8829914 2.8902048 2.9264456 2.9310161 2.9414808 2.9781339 2.9847245 3.0276528 3.0438751 3.0847269 3.1212205 3.1322669 3.1559175 3.1715994 3.2135893 3.2273142 3.3084783 3.3803431 3.4134158 3.4601137 3.4795461 3.4902342 3.5023425 3.5134217 3.5671676 3.5678774 3.5849235 3.6263494 3.6469078 3.6783543 3.7077620 3.7146687 3.7375126 3.7806254 3.8012215 3.8226263 3.8407313 3.8585594 3.8988763 3.9043789 3.9082478 3.9308413 3.9360515 3.9446023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 571 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 571 128 allocate hpanel 0.6 MB dimensions 571 128 allocate spanelus 0.6 MB dimensions 571 128 allocate slen 0.6 MB dimensions 571 128 allocate x2 0.6 MB dimensions 571 128 allocate legendre 7.2 MB dimensions 571 13 128 allocate al,bl (row) 0.2 MB dimensions 571 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 571 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 571 4 allocate phsc 0.0 MB dimensions 571 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6205.647 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1861.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 564.150 Mflops Seclr4(Backtransform (CPU)) : 0.030 475.476 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.09091 0.36364 0.14286 38 MATRIX SIZE 571 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585269 -6.3286565 -6.3286226 -6.3286054 -6.3285689 -6.3224909 -6.3224713 -6.3219190 -6.3219038 -6.3199056 -6.3198681 -6.3198589 -6.3197971 -6.3118098 -6.3073831 -6.3073599 -3.6636511 -3.6636384 -3.6568360 -2.6868481 -0.8055653 -0.8018571 -0.7888424 -0.4851702 -0.4823879 -0.4793809 -0.4771004 -0.4769776 -0.4756688 -0.4751413 -0.4744916 -0.4731317 -0.4716176 -0.4704133 -0.4694641 -0.4682286 -0.4672114 -0.4655723 -0.4648408 -0.4625705 -0.4613191 -0.4604148 -0.4566490 -0.4552324 -0.4521872 -0.4509933 -0.4501922 -0.4496373 -0.0736351 0.0842918 0.1022135 0.2265837 0.2546461 0.3735288 0.4266114 0.4392697 0.4476356 0.4830789 0.5159119 0.5203240 0.5469294 0.5872073 0.5967045 0.6220477 0.6347417 0.6473698 0.6598790 0.6632654 0.6971486 0.7321047 0.7668737 0.7772649 0.8299565 0.8480904 0.8899983 0.9288233 0.9510482 0.9837819 1.0024533 1.1043184 1.1256912 1.1765400 1.2176289 1.2836055 1.2921947 1.3179025 1.4255036 1.4419630 1.5079060 1.5285815 1.5642263 1.6438296 1.6575206 1.6915847 1.7406049 1.7447418 1.7772455 1.8314755 1.8632749 1.8778993 1.9261905 1.9475799 1.9949257 2.0155222 2.0833689 2.1216543 2.1613196 2.2232246 2.2308583 2.2693196 2.2812523 2.3328070 2.3495729 2.3628597 2.3874167 2.4102873 2.4252447 2.4580211 2.4830050 2.5313294 2.5367147 2.5814644 2.6026346 2.6233221 2.6307560 2.7027778 2.7187597 2.7310840 2.7776422 2.7931625 2.8263862 2.8790320 2.8869270 2.9207279 2.9232657 2.9398477 2.9597570 3.0152630 3.0516990 3.0696710 3.0987886 3.1366763 3.1545021 3.1763407 3.2047607 3.2360268 3.2438054 3.3409745 3.3581407 3.3728459 3.4015892 3.4368737 3.4600754 3.4790642 3.5392274 3.5496704 3.5645481 3.5876102 3.6230360 3.6391854 3.6686637 3.6975220 3.7050485 3.7474894 3.7650864 3.8000005 3.8296665 3.8330567 3.8472008 3.8754507 3.9033953 3.9159762 3.9229361 3.9622205 3.9876001 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 568 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 568 128 allocate hpanel 0.6 MB dimensions 568 128 allocate spanelus 0.6 MB dimensions 568 128 allocate slen 0.6 MB dimensions 568 128 allocate x2 0.6 MB dimensions 568 128 allocate legendre 7.2 MB dimensions 568 13 128 allocate al,bl (row) 0.2 MB dimensions 568 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 568 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 568 4 allocate phsc 0.0 MB dimensions 568 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 177 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3054.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2036.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 531.161 Mflops Seclr4(Backtransform (CPU)) : 0.030 475.870 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.09091 0.36364 0.28571 39 MATRIX SIZE 568 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585267 -6.3286513 -6.3286210 -6.3286038 -6.3285700 -6.3224763 -6.3224551 -6.3219243 -6.3218951 -6.3199041 -6.3198637 -6.3198591 -6.3197974 -6.3117983 -6.3073805 -6.3073585 -3.6636494 -3.6636379 -3.6568318 -2.6868475 -0.8055137 -0.8020305 -0.7888246 -0.4849609 -0.4819265 -0.4801955 -0.4779253 -0.4769292 -0.4755747 -0.4749664 -0.4745823 -0.4725770 -0.4721981 -0.4692450 -0.4686934 -0.4681481 -0.4672712 -0.4656891 -0.4649324 -0.4621802 -0.4611647 -0.4607586 -0.4569949 -0.4547917 -0.4527446 -0.4509764 -0.4508249 -0.4487061 -0.0599602 0.0634831 0.0892265 0.2187625 0.2832361 0.4083746 0.4279623 0.4486952 0.4526421 0.4666541 0.5154034 0.5189886 0.5248045 0.5804351 0.5967938 0.6221289 0.6295496 0.6472401 0.6513034 0.6628444 0.7092948 0.7172193 0.7488787 0.7839735 0.8355445 0.8437713 0.8970803 0.9130340 0.9469906 1.0036790 1.0271869 1.0666964 1.1302279 1.1912454 1.2289791 1.2690497 1.3256642 1.3511424 1.4083909 1.4428569 1.4928504 1.5107709 1.5939938 1.6373295 1.6643382 1.6961512 1.7169997 1.7407410 1.7835029 1.8143039 1.8349507 1.8862569 1.9241644 1.9739884 2.0293366 2.0422259 2.0606481 2.1314045 2.1449362 2.1961613 2.2192018 2.2413346 2.2656069 2.3101288 2.3336013 2.3556892 2.3781505 2.3972017 2.4392937 2.4582126 2.4663069 2.5120077 2.5497263 2.5863605 2.6029749 2.6240060 2.6538380 2.7066389 2.7359592 2.7648973 2.7686778 2.7972164 2.8407497 2.8629704 2.8923561 2.9077652 2.9268143 2.9791958 3.0146724 3.0269892 3.0715696 3.1101397 3.1431326 3.1530732 3.1957063 3.1967281 3.2081350 3.2481209 3.2946080 3.3149573 3.3442649 3.3852727 3.4056604 3.4091742 3.4280735 3.4473604 3.4757097 3.4856752 3.5473923 3.5807931 3.6045430 3.6517888 3.6700142 3.6953311 3.7155024 3.7206545 3.7374016 3.7750008 3.7848747 3.7960999 3.8399834 3.8718920 3.9106630 3.9226021 3.9325793 3.9448059 3.9794601 3.9915437 3.9970471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 568 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 568 128 allocate hpanel 0.6 MB dimensions 568 128 allocate spanelus 0.6 MB dimensions 568 128 allocate slen 0.6 MB dimensions 568 128 allocate x2 0.6 MB dimensions 568 128 allocate legendre 7.2 MB dimensions 568 13 128 allocate al,bl (row) 0.2 MB dimensions 568 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 568 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 568 4 allocate phsc 0.0 MB dimensions 568 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6108.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2036.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 274.532 Mflops Seclr4(Backtransform (CPU)) : 0.030 473.182 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.09091 0.36364 0.42857 40 MATRIX SIZE 568 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585267 -6.3286442 -6.3286163 -6.3286144 -6.3285755 -6.3224768 -6.3224573 -6.3219217 -6.3218998 -6.3198989 -6.3198712 -6.3198514 -6.3198010 -6.3117974 -6.3073761 -6.3073596 -3.6636505 -3.6636372 -3.6568338 -2.6868477 -0.8054712 -0.8021791 -0.7888134 -0.4846854 -0.4817475 -0.4808566 -0.4784032 -0.4767528 -0.4755534 -0.4751695 -0.4745228 -0.4732085 -0.4715470 -0.4690926 -0.4681305 -0.4677492 -0.4669120 -0.4660824 -0.4649863 -0.4628986 -0.4610553 -0.4605041 -0.4570003 -0.4543939 -0.4534273 -0.4514451 -0.4509040 -0.4481563 -0.0441166 0.0351046 0.0926830 0.2003759 0.3322464 0.4052853 0.4342167 0.4483416 0.4558615 0.4708202 0.5033440 0.5107330 0.5249779 0.5789548 0.5918979 0.6229104 0.6243594 0.6417175 0.6517115 0.6629171 0.7012455 0.7296652 0.7366381 0.7747607 0.8185035 0.8630209 0.8860461 0.9292260 0.9492016 0.9990804 1.0440547 1.0664729 1.1222503 1.1702824 1.2384295 1.2824216 1.3431867 1.3824306 1.4070630 1.4448092 1.4891575 1.5493455 1.5761956 1.6110155 1.6200209 1.6618861 1.7178650 1.7569126 1.7784262 1.8181440 1.8498096 1.9072640 1.9446640 1.9765465 1.9956403 2.0947122 2.1066568 2.1235477 2.1594803 2.1697683 2.1935836 2.2342540 2.2411907 2.2693150 2.2864884 2.3257652 2.3425069 2.3818846 2.3954994 2.4561820 2.5050587 2.5321727 2.5696426 2.5995739 2.6340298 2.6493653 2.6831554 2.7069869 2.7360616 2.7575888 2.7990923 2.8124055 2.8346537 2.8507124 2.8870934 2.9275758 2.9480988 3.0054941 3.0252463 3.0376571 3.0853043 3.0980326 3.1266857 3.1470143 3.2010509 3.2179552 3.2496685 3.2673359 3.3127007 3.3287411 3.3377787 3.3554958 3.3805295 3.3963226 3.4118863 3.4511719 3.5105858 3.5339463 3.5466736 3.5774399 3.5998456 3.6396924 3.6431470 3.6705763 3.6859196 3.7089684 3.7256964 3.7474464 3.7644834 3.7790562 3.8104483 3.8240655 3.8349970 3.8767615 3.9122699 3.9302503 3.9742002 3.9863256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 571 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 571 128 allocate hpanel 0.6 MB dimensions 571 128 allocate spanelus 0.6 MB dimensions 571 128 allocate slen 0.6 MB dimensions 571 128 allocate x2 0.6 MB dimensions 571 128 allocate legendre 7.2 MB dimensions 571 13 128 allocate al,bl (row) 0.2 MB dimensions 571 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 571 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 571 4 allocate phsc 0.0 MB dimensions 571 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 174 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3102.824 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2068.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 272.776 Mflops Seclr4(Backtransform (CPU)) : 0.010 1418.278 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.09091 0.45455 0.00000 41 MATRIX SIZE 571 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585291 -6.3286497 -6.3286205 -6.3285979 -6.3285660 -6.3224919 -6.3224748 -6.3219145 -6.3219031 -6.3199067 -6.3198569 -6.3198509 -6.3197964 -6.3118083 -6.3073742 -6.3073598 -3.6636478 -3.6636385 -3.6568353 -2.6867982 -0.8087624 -0.8013655 -0.7888697 -0.4841959 -0.4831478 -0.4787110 -0.4765953 -0.4761383 -0.4740618 -0.4735413 -0.4723618 -0.4720396 -0.4713665 -0.4708521 -0.4703201 -0.4701959 -0.4683770 -0.4676606 -0.4662391 -0.4635180 -0.4606458 -0.4591252 -0.4572384 -0.4551169 -0.4523539 -0.4502675 -0.4499368 -0.4497588 -0.0344723 0.0284728 0.1331875 0.2346092 0.2546854 0.3241612 0.4131512 0.4403680 0.4415174 0.4950993 0.5093721 0.5244471 0.5621248 0.5992268 0.5992999 0.6165940 0.6342704 0.6474031 0.6582824 0.6792188 0.6891017 0.7427313 0.7461824 0.7840231 0.8404302 0.8570123 0.8835036 0.9210618 0.9225963 0.9572226 0.9731122 1.1125790 1.1924514 1.2077536 1.2253048 1.3033899 1.3079141 1.3298154 1.4081903 1.4982312 1.5117932 1.5397246 1.5600834 1.5620694 1.6717513 1.7191595 1.7516293 1.7588163 1.7888527 1.8266194 1.8532360 1.8605445 1.9192608 1.9867823 2.0418260 2.0566145 2.0995894 2.1039140 2.1222360 2.1796137 2.1846359 2.2249583 2.2542588 2.2719567 2.2996793 2.3175185 2.3425336 2.3853506 2.4382390 2.4665197 2.4842522 2.5151560 2.6011798 2.6187372 2.6266279 2.6338322 2.6619264 2.6745328 2.7067679 2.7325046 2.7556778 2.7570478 2.8368826 2.8377594 2.8569735 2.8899047 2.9050337 2.9295312 2.9578759 2.9722246 2.9788682 3.0514116 3.0813483 3.1351216 3.1437666 3.1879511 3.2099493 3.2420673 3.2982368 3.3025568 3.3345856 3.3870960 3.4411633 3.5248125 3.5517082 3.5639274 3.6013347 3.6163184 3.6254640 3.6531439 3.6703650 3.6714121 3.7131693 3.7257255 3.7347997 3.7606027 3.7995999 3.8313280 3.8356743 3.8378319 3.8448211 3.9073030 3.9259793 3.9564645 3.9600180 3.9918237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 571 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 571 128 allocate hpanel 0.6 MB dimensions 571 128 allocate spanelus 0.6 MB dimensions 571 128 allocate slen 0.6 MB dimensions 571 128 allocate x2 0.6 MB dimensions 571 128 allocate legendre 7.2 MB dimensions 571 13 128 allocate al,bl (row) 0.2 MB dimensions 571 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 571 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 571 4 allocate phsc 0.0 MB dimensions 571 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6205.647 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2068.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 275.807 Mflops Seclr4(Backtransform (CPU)) : 0.020 713.215 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.09091 0.45455 0.14286 42 MATRIX SIZE 571 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585291 -6.3286552 -6.3286167 -6.3286046 -6.3285651 -6.3224916 -6.3224638 -6.3219110 -6.3218944 -6.3199071 -6.3198640 -6.3198501 -6.3197961 -6.3117997 -6.3073772 -6.3073593 -3.6636483 -3.6636384 -3.6568326 -2.6867984 -0.8087474 -0.8014357 -0.7888620 -0.4840406 -0.4828756 -0.4791067 -0.4766585 -0.4763304 -0.4741714 -0.4731530 -0.4724673 -0.4720680 -0.4713465 -0.4706714 -0.4703091 -0.4701739 -0.4686639 -0.4675649 -0.4662910 -0.4627815 -0.4607808 -0.4594369 -0.4575633 -0.4549293 -0.4524845 -0.4502571 -0.4501480 -0.4494096 -0.0295672 0.0295955 0.1216110 0.2183571 0.2570611 0.3600497 0.4165532 0.4426575 0.4434007 0.4931392 0.5047144 0.5224389 0.5535647 0.5938970 0.5986412 0.6158766 0.6328961 0.6476745 0.6569201 0.6652523 0.7035692 0.7144095 0.7764384 0.7918712 0.8173705 0.8407852 0.8852527 0.9090363 0.9303428 0.9832074 1.0126164 1.0730018 1.1585839 1.1993305 1.2721754 1.2942782 1.3367217 1.3635196 1.4082580 1.4509640 1.5025278 1.5285636 1.5757948 1.5960571 1.6667002 1.6807395 1.7390050 1.7549176 1.8001869 1.8300238 1.8670885 1.8918408 1.9422550 1.9624163 2.0028546 2.0477262 2.0689877 2.0914724 2.1173909 2.1624642 2.2166962 2.2316810 2.2698149 2.2859066 2.3118292 2.3746354 2.3754055 2.3948195 2.4030229 2.4570037 2.4809482 2.5000627 2.5307854 2.5486462 2.5832745 2.6213801 2.6573478 2.6993773 2.7159359 2.7259949 2.7762862 2.8125900 2.8411792 2.8569594 2.8880537 2.9020791 2.9098258 2.9457597 2.9638344 2.9789979 3.0106984 3.0572971 3.0924325 3.1308955 3.1540915 3.1976794 3.2219059 3.2374702 3.3040838 3.3305319 3.3641665 3.4028448 3.4210309 3.4752199 3.4881701 3.5414835 3.5618996 3.5712226 3.6223763 3.6465549 3.6658171 3.6886364 3.7040375 3.7250192 3.7332445 3.7485274 3.7852646 3.8046326 3.8190295 3.8468305 3.8834142 3.8955785 3.9228615 3.9478061 3.9835425 3.9867471 3.9977353 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 569 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 569 128 allocate hpanel 0.6 MB dimensions 569 128 allocate spanelus 0.6 MB dimensions 569 128 allocate slen 0.6 MB dimensions 569 128 allocate x2 0.6 MB dimensions 569 128 allocate legendre 7.2 MB dimensions 569 13 128 allocate al,bl (row) 0.2 MB dimensions 569 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 569 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 569 4 allocate phsc 0.0 MB dimensions 569 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6140.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1842.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 275.985 Mflops Seclr4(Backtransform (CPU)) : 0.030 474.849 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.09091 0.45455 0.28571 43 MATRIX SIZE 569 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585291 -6.3286532 -6.3286195 -6.3286099 -6.3285624 -6.3224822 -6.3224607 -6.3219175 -6.3218943 -6.3199052 -6.3198707 -6.3198563 -6.3197937 -6.3117984 -6.3073811 -6.3073581 -3.6636501 -3.6636373 -3.6568324 -2.6867986 -0.8087076 -0.8016032 -0.7888367 -0.4838245 -0.4827821 -0.4798651 -0.4769213 -0.4760715 -0.4741116 -0.4730942 -0.4725789 -0.4719014 -0.4712276 -0.4704558 -0.4702804 -0.4697915 -0.4686535 -0.4676769 -0.4663695 -0.4621807 -0.4612096 -0.4592638 -0.4578000 -0.4547921 -0.4531569 -0.4507641 -0.4502726 -0.4487528 -0.0171014 0.0334901 0.1008746 0.1729262 0.2994446 0.4108304 0.4256860 0.4472401 0.4493889 0.4769299 0.5007616 0.5163155 0.5315743 0.5860278 0.5930680 0.6142980 0.6297021 0.6471436 0.6503716 0.6602180 0.6949902 0.7204618 0.7460355 0.8092572 0.8354945 0.8512303 0.8629047 0.8916760 0.9540089 0.9732982 1.0365734 1.1075303 1.1180345 1.1646879 1.3091133 1.3213912 1.3610100 1.3977997 1.4277420 1.4591174 1.4771454 1.4999375 1.5503464 1.5905617 1.6220650 1.7197116 1.7260769 1.7568727 1.7830020 1.8444869 1.8601449 1.8979757 1.9380116 1.9707993 1.9983325 2.0395424 2.0677607 2.0966301 2.1174159 2.1808319 2.1967911 2.2261260 2.2784145 2.2856759 2.3165562 2.3340198 2.3593667 2.4030539 2.4179383 2.4293311 2.4656956 2.5065599 2.5377510 2.5551767 2.5847937 2.5962880 2.6132027 2.6808487 2.7117008 2.7297274 2.7664359 2.7991805 2.8435981 2.8826219 2.9004734 2.9163676 2.9477342 2.9963712 3.0233875 3.0511571 3.0667633 3.0817728 3.1108468 3.1656035 3.1896143 3.2098094 3.2454334 3.2770370 3.2925398 3.3198179 3.3532273 3.3782586 3.4155640 3.4314940 3.4552561 3.4644621 3.5156331 3.5327575 3.5819143 3.6052259 3.6433725 3.6628432 3.6875340 3.7181839 3.7254372 3.7466756 3.7648455 3.7837251 3.8460481 3.8607890 3.8741805 3.8803482 3.9047033 3.9171654 3.9397327 3.9480967 3.9669188 3.9983315 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 573 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 573 128 allocate hpanel 0.6 MB dimensions 573 128 allocate spanelus 0.6 MB dimensions 573 128 allocate slen 0.6 MB dimensions 573 128 allocate x2 0.6 MB dimensions 573 128 allocate legendre 7.3 MB dimensions 573 13 128 allocate al,bl (row) 0.2 MB dimensions 573 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 573 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 573 4 allocate phsc 0.0 MB dimensions 573 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6271.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1881.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 275.652 Mflops Seclr4(Backtransform (CPU)) : 0.020 722.324 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.09091 0.45455 0.42857 44 MATRIX SIZE 573 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585294 -6.3286583 -6.3286242 -6.3286145 -6.3285775 -6.3224794 -6.3224573 -6.3219238 -6.3219037 -6.3199076 -6.3198763 -6.3198643 -6.3198059 -6.3117990 -6.3073882 -6.3073653 -3.6636523 -3.6636398 -3.6568338 -2.6868009 -0.8086793 -0.8017477 -0.7888397 -0.4837789 -0.4827732 -0.4802922 -0.4769412 -0.4758689 -0.4741692 -0.4733826 -0.4731597 -0.4716363 -0.4710043 -0.4704850 -0.4702154 -0.4695673 -0.4688516 -0.4680366 -0.4660952 -0.4633263 -0.4606874 -0.4590644 -0.4577091 -0.4546883 -0.4537889 -0.4514340 -0.4503097 -0.4484163 -0.0053313 0.0408392 0.0830924 0.1435362 0.3428857 0.4271846 0.4417838 0.4497247 0.4579686 0.4629705 0.4990338 0.5065343 0.5085360 0.5825436 0.5860490 0.6130941 0.6274392 0.6418246 0.6500745 0.6592882 0.6863117 0.7240471 0.7413777 0.7984317 0.8350630 0.8547674 0.8724934 0.8971016 0.9518242 0.9962245 1.0291862 1.0341467 1.1698539 1.2100375 1.2754278 1.3443786 1.3772582 1.4012217 1.4466904 1.4603212 1.4933664 1.5003533 1.5462998 1.5550106 1.6233660 1.6689309 1.7025771 1.7568119 1.7804629 1.8214288 1.8850664 1.9124282 1.9653269 2.0035178 2.0101186 2.0443118 2.0636761 2.1144049 2.1324549 2.1634274 2.1803607 2.2029200 2.2511072 2.2699345 2.3088337 2.3225701 2.3373960 2.3697924 2.3817536 2.4118504 2.4646946 2.5118518 2.5532179 2.5801665 2.5879843 2.6307309 2.6702441 2.6884869 2.7130239 2.7479052 2.7645133 2.7897195 2.8110069 2.8374361 2.8694791 2.9192384 2.9769303 3.0355296 3.0460817 3.0869080 3.1190153 3.1326380 3.1750535 3.1923105 3.2028408 3.2326380 3.2507787 3.2721087 3.3025087 3.3212447 3.3334944 3.3714205 3.4022257 3.4063776 3.4274480 3.4703229 3.4981970 3.5143593 3.5468509 3.5557079 3.6085335 3.6224790 3.6501594 3.6736999 3.7287024 3.7345103 3.7534261 3.7863147 3.8151046 3.8405389 3.8436254 3.8676876 3.9115397 3.9293612 3.9394086 3.9466580 3.9686228 3.9979054 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 576 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 576 128 allocate hpanel 0.6 MB dimensions 576 128 allocate spanelus 0.6 MB dimensions 576 128 allocate slen 0.6 MB dimensions 576 128 allocate x2 0.6 MB dimensions 576 128 allocate legendre 7.3 MB dimensions 576 13 128 allocate al,bl (row) 0.2 MB dimensions 576 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 576 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 576 4 allocate phsc 0.0 MB dimensions 576 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 177 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3185.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2123.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 280.004 Mflops Seclr4(Backtransform (CPU)) : 0.020 734.054 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.18182 0.18182 0.00000 45 MATRIX SIZE 576 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.3585223 -6.3286627 -6.3286235 -6.3286210 -6.3285818 -6.3224876 -6.3224732 -6.3219204 -6.3219157 -6.3199168 -6.3198757 -6.3198554 -6.3198143 -6.3118146 -6.3073813 -6.3073765 -3.6636505 -3.6636476 -3.6568395 -2.6869553 -0.8026287 -0.7948082 -0.7922146 -0.4870277 -0.4821117 -0.4809032 -0.4795647 -0.4787229 -0.4774390 -0.4764457 -0.4751955 -0.4735945 -0.4714704 -0.4711151 -0.4705794 -0.4667936 -0.4662151 -0.4625284 -0.4622112 -0.4617775 -0.4614508 -0.4614344 -0.4561790 -0.4539572 -0.4528142 -0.4511022 -0.4510046 -0.4501613 -0.1278796 0.1151514 0.1411613 0.1835451 0.3178892 0.3433578 0.4280470 0.4432067 0.4687059 0.5045964 0.5135762 0.5202357 0.5256304 0.5534529 0.6087003 0.6287008 0.6475828 0.6541029 0.6569155 0.6580334 0.6778768 0.7500906 0.7668337 0.8099876 0.8427725 0.8516374 0.9064870 0.9219962 0.9678482 1.0191737 1.0364094 1.0769042 1.0905169 1.1141165 1.1588015 1.2586487 1.2627977 1.3350811 1.4258652 1.4508050 1.4557610 1.4629007 1.5365683 1.5491256 1.5635495 1.6114571 1.7501482 1.7739049 1.8052481 1.8342207 1.8817917 1.9620034 1.9788928 2.0146091 2.0194064 2.0486400 2.1244981 2.1660508 2.1674082 2.2200127 2.2553169 2.2648232 2.2871219 2.3397331 2.3452288 2.4133516 2.4309767 2.4370488 2.4702860 2.5146139 2.5175489 2.5469195 2.5696200 2.5990782 2.6452132 2.6710075 2.6716833 2.7285219 2.7462486 2.7926929 2.8057769 2.8369953 2.8607952 2.8710444 2.8955315 2.9337327 2.9343049 2.9743552 2.9795770 3.0279475 3.0395906 3.0563456 3.1503578 3.1556699 3.1606228 3.1618477 3.1779977 3.1941977 3.2018972 3.2275612 3.2575184 3.2969141 3.3171751 3.3477001 3.3845511 3.3868897 3.3870369 3.4816321 3.5002315 3.5444371 3.5697108 3.5986848 3.6315739 3.6414324 3.6876322 3.6942619 3.7070673 3.7139829 3.7720598 3.7959506 3.7972824 3.8183630 3.8793825 3.8869557 3.9163868 3.9232615 3.9394360 3.9671777 3.9991417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 570 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 570 128 allocate hpanel 0.6 MB dimensions 570 128 allocate spanelus 0.6 MB dimensions 570 128 allocate slen 0.6 MB dimensions 570 128 allocate x2 0.6 MB dimensions 570 128 allocate legendre 7.2 MB dimensions 570 13 128 allocate al,bl (row) 0.2 MB dimensions 570 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 570 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 570 4 allocate phsc 0.0 MB dimensions 570 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6173.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1851.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 274.360 Mflops Seclr4(Backtransform (CPU)) : 0.020 710.719 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.18182 0.18182 0.14286 46 MATRIX SIZE 570 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585219 -6.3286602 -6.3286174 -6.3286168 -6.3285697 -6.3224727 -6.3224718 -6.3219181 -6.3219114 -6.3199150 -6.3198695 -6.3198528 -6.3198017 -6.3118077 -6.3073722 -6.3073715 -3.6636461 -3.6636459 -3.6568376 -2.6869532 -0.8027185 -0.7947734 -0.7921970 -0.4868449 -0.4818341 -0.4808564 -0.4801541 -0.4787036 -0.4773918 -0.4771962 -0.4752793 -0.4734040 -0.4707322 -0.4706604 -0.4699887 -0.4666601 -0.4661141 -0.4626254 -0.4622039 -0.4615809 -0.4613116 -0.4610737 -0.4559713 -0.4549312 -0.4527343 -0.4512171 -0.4507205 -0.4496943 -0.1221814 0.0706365 0.1832077 0.1870680 0.3170594 0.3517899 0.4216195 0.4435951 0.4668682 0.4892454 0.5034093 0.5087918 0.5476080 0.5669329 0.6089953 0.6261027 0.6442972 0.6505732 0.6612206 0.6642214 0.6788634 0.7572222 0.7655391 0.7851989 0.8432861 0.8777400 0.8898011 0.9314024 0.9530773 1.0183953 1.0219271 1.0527192 1.1152133 1.1310235 1.1752918 1.2332443 1.3197032 1.3310195 1.3869719 1.4061229 1.4214028 1.5090414 1.5419002 1.5453286 1.6254962 1.6641741 1.7348853 1.7643355 1.7955480 1.8020019 1.8524600 1.9788490 1.9923066 2.0111727 2.0390635 2.0394865 2.1131173 2.1271371 2.1452985 2.2208610 2.2296111 2.2537416 2.3227309 2.3560941 2.3590817 2.4062959 2.4164418 2.4771060 2.4974143 2.5038804 2.5199124 2.5299919 2.5659727 2.6111476 2.6253636 2.6345695 2.6573494 2.7271657 2.7513839 2.8051594 2.8146451 2.8371618 2.8721390 2.8908278 2.9168691 2.9284744 2.9632982 2.9856838 2.9967093 3.0308101 3.0394805 3.0624640 3.0837676 3.1195035 3.1279222 3.1349237 3.1857622 3.2074110 3.2833503 3.2850260 3.2993195 3.3096086 3.3443201 3.3460623 3.3762420 3.4082968 3.4156336 3.4334083 3.5065952 3.5141547 3.5204801 3.5623423 3.6169155 3.6471442 3.6714961 3.6817019 3.7248460 3.7333508 3.7482687 3.7753435 3.7870003 3.8042824 3.8284467 3.8785151 3.8931852 3.9156626 3.9587476 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 566 allocate HS 2.4 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 566 128 allocate hpanel 0.6 MB dimensions 566 128 allocate spanelus 0.6 MB dimensions 566 128 allocate slen 0.6 MB dimensions 566 128 allocate x2 0.6 MB dimensions 566 128 allocate legendre 7.2 MB dimensions 566 13 128 allocate al,bl (row) 0.2 MB dimensions 566 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 566 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 566 4 allocate phsc 0.0 MB dimensions 566 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 177 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6044.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2014.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 271.643 Mflops Seclr4(Backtransform (CPU)) : 0.020 708.788 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.18182 0.18182 0.28571 47 MATRIX SIZE 566 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585216 -6.3286552 -6.3286096 -6.3286056 -6.3285750 -6.3224721 -6.3224461 -6.3219246 -6.3218902 -6.3199163 -6.3198677 -6.3198404 -6.3198075 -6.3117971 -6.3073705 -6.3073651 -3.6636438 -3.6636430 -3.6568328 -2.6869525 -0.8029220 -0.7947368 -0.7921753 -0.4864871 -0.4814106 -0.4810483 -0.4806132 -0.4787075 -0.4786303 -0.4773094 -0.4756881 -0.4728269 -0.4713259 -0.4691326 -0.4682965 -0.4665443 -0.4656019 -0.4631896 -0.4621427 -0.4617968 -0.4613568 -0.4605495 -0.4560613 -0.4553451 -0.4526796 -0.4517060 -0.4512058 -0.4483326 -0.1060193 0.0205822 0.1824361 0.2412199 0.3152820 0.3746731 0.3945254 0.4453115 0.4545978 0.4841132 0.4889353 0.5057520 0.5698093 0.5726456 0.6092237 0.6241221 0.6397184 0.6445679 0.6658834 0.6781349 0.6798371 0.7576514 0.7633522 0.7650531 0.8429539 0.8810974 0.8998478 0.9153818 0.9364478 0.9928578 1.0432182 1.0735767 1.1106989 1.1401928 1.1822097 1.2396414 1.3051281 1.3074340 1.3891688 1.4192303 1.4285373 1.5206025 1.5341662 1.6089748 1.6337143 1.6942405 1.7172488 1.7480197 1.7799374 1.8348126 1.8543611 1.9305981 1.9461163 2.0086001 2.0192083 2.0425973 2.0941053 2.1146073 2.1752645 2.1994526 2.2141207 2.2756125 2.3082473 2.3283251 2.3729320 2.3889036 2.4444478 2.4541729 2.4815269 2.4977164 2.5295121 2.5325752 2.5663952 2.5825926 2.6624051 2.6802943 2.6993870 2.7561660 2.7585826 2.7928790 2.8272556 2.8456280 2.8504954 2.8562672 2.9064844 2.9330884 2.9523105 2.9743032 2.9827742 3.0432277 3.0451102 3.1129965 3.1184612 3.1449727 3.1644030 3.1784844 3.2040272 3.2344227 3.2423459 3.2749026 3.3172680 3.3335947 3.3540274 3.3595600 3.3990913 3.4241628 3.4521456 3.4582092 3.4685924 3.4982060 3.5050590 3.5116717 3.5654075 3.6360603 3.6412760 3.6652960 3.6940753 3.6956292 3.7254232 3.7663985 3.7710671 3.7816313 3.8379783 3.8748597 3.8912823 3.9022968 3.9059147 3.9779210 3.9943313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 569 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 569 128 allocate hpanel 0.6 MB dimensions 569 128 allocate spanelus 0.6 MB dimensions 569 128 allocate slen 0.6 MB dimensions 569 128 allocate x2 0.6 MB dimensions 569 128 allocate legendre 7.2 MB dimensions 569 13 128 allocate al,bl (row) 0.2 MB dimensions 569 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 569 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 569 4 allocate phsc 0.0 MB dimensions 569 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 178 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3070.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2046.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 355.981 Mflops Seclr4(Backtransform (CPU)) : 0.030 480.245 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.18182 0.18182 0.42857 48 MATRIX SIZE 569 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585216 -6.3286549 -6.3286141 -6.3286082 -6.3285893 -6.3224701 -6.3224427 -6.3219332 -6.3218930 -6.3199153 -6.3198745 -6.3198431 -6.3198191 -6.3117968 -6.3073765 -6.3073732 -3.6636448 -3.6636441 -3.6568324 -2.6869545 -0.8031058 -0.7947214 -0.7921690 -0.4862213 -0.4822234 -0.4806782 -0.4806723 -0.4797786 -0.4787906 -0.4772262 -0.4759795 -0.4727437 -0.4716789 -0.4679026 -0.4672684 -0.4663954 -0.4656968 -0.4636229 -0.4621909 -0.4620474 -0.4618265 -0.4603694 -0.4563278 -0.4549738 -0.4526867 -0.4523869 -0.4521240 -0.4475648 -0.0847104 -0.0180458 0.1818008 0.2891671 0.3139320 0.3512351 0.4047552 0.4434015 0.4478607 0.4798631 0.4893480 0.5017259 0.5577841 0.5888105 0.6094542 0.6280751 0.6363907 0.6367281 0.6699535 0.6744989 0.6970568 0.7434442 0.7568363 0.7752157 0.8215099 0.8673290 0.8890464 0.9236887 0.9614035 1.0260152 1.0274882 1.0521933 1.1188303 1.1473633 1.1844701 1.2200672 1.2570435 1.3307341 1.3761286 1.4684264 1.4999010 1.5183053 1.5203108 1.5990758 1.6647023 1.6826024 1.7141558 1.7278490 1.7713858 1.7828123 1.9088738 1.9367825 1.9640906 1.9872591 2.0107266 2.0339716 2.0889609 2.1289551 2.1511485 2.1583880 2.1830161 2.2671953 2.3079831 2.3451759 2.3663581 2.3814532 2.4127490 2.4221270 2.4904268 2.4976595 2.5348092 2.5456146 2.6138862 2.6474915 2.6783964 2.7035871 2.7041918 2.7388562 2.7426419 2.7670128 2.7948042 2.8227652 2.8550329 2.8991261 2.9112050 2.9262743 2.9847381 2.9891637 3.0156943 3.0495464 3.0517570 3.0737028 3.1209587 3.1543849 3.1673979 3.2144441 3.2246524 3.2347948 3.2565582 3.2804365 3.2914342 3.3370936 3.3584477 3.3833524 3.4077562 3.4164790 3.4343903 3.4692567 3.4787770 3.5147377 3.5170979 3.5416477 3.5494572 3.6011985 3.6190513 3.6632650 3.6831772 3.6900441 3.6955645 3.7505485 3.7561003 3.7809309 3.7989937 3.8287864 3.8558410 3.8861060 3.9129829 3.9326528 3.9752874 3.9930368 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 568 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 568 128 allocate hpanel 0.6 MB dimensions 568 128 allocate spanelus 0.6 MB dimensions 568 128 allocate slen 0.6 MB dimensions 568 128 allocate x2 0.6 MB dimensions 568 128 allocate legendre 7.2 MB dimensions 568 13 128 allocate al,bl (row) 0.2 MB dimensions 568 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 568 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 568 4 allocate phsc 0.0 MB dimensions 568 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6108.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2036.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 375.898 Mflops Seclr4(Backtransform (CPU)) : 0.030 473.182 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.18182 0.27273 0.00000 49 MATRIX SIZE 568 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585263 -6.3286608 -6.3286146 -6.3286112 -6.3285581 -6.3224810 -6.3224700 -6.3219160 -6.3219042 -6.3199085 -6.3198593 -6.3198559 -6.3197931 -6.3118043 -6.3073724 -6.3073675 -3.6636476 -3.6636419 -3.6568359 -2.6868652 -0.8018737 -0.7996286 -0.7927927 -0.4862858 -0.4822304 -0.4801556 -0.4785803 -0.4775051 -0.4761726 -0.4756367 -0.4746813 -0.4741441 -0.4710765 -0.4708212 -0.4699805 -0.4673669 -0.4671023 -0.4634758 -0.4631237 -0.4622484 -0.4614299 -0.4609661 -0.4560121 -0.4548188 -0.4520879 -0.4513344 -0.4505005 -0.4498947 -0.0996200 0.1255284 0.1421886 0.1722617 0.2896321 0.3289625 0.4367788 0.4420715 0.4539237 0.4778416 0.5127518 0.5222008 0.5306690 0.5489440 0.6150353 0.6218261 0.6447049 0.6468524 0.6568629 0.6613202 0.6653196 0.7490095 0.7604966 0.7836700 0.8264655 0.8776439 0.9253510 0.9545675 1.0118210 1.0196285 1.0447581 1.0909546 1.1042312 1.1233808 1.1581928 1.2036999 1.3271598 1.3561311 1.4234081 1.4541639 1.4743432 1.4931859 1.5250916 1.5674409 1.5921525 1.6415983 1.7799817 1.7943991 1.8304726 1.8702857 1.8995377 1.9177842 1.9482280 1.9552251 1.9764536 2.0792259 2.0799865 2.0958942 2.1460537 2.2162146 2.2380199 2.2484620 2.2696109 2.3081777 2.3196898 2.3545545 2.3631609 2.4173510 2.4462834 2.4772093 2.4984534 2.5154099 2.5246056 2.5697033 2.6178881 2.6384766 2.6803105 2.7161892 2.7359300 2.7897261 2.7904263 2.8408444 2.8687606 2.8933865 2.9270462 2.9465785 2.9725374 2.9951960 3.0032789 3.0131821 3.0419079 3.0492387 3.1030972 3.1078515 3.1380011 3.1545648 3.1633981 3.2302524 3.2509507 3.2872829 3.3063905 3.3222146 3.3450884 3.3495973 3.4376073 3.4444126 3.4592130 3.5393169 3.5481838 3.5845419 3.6083963 3.6217163 3.6532741 3.6662655 3.7179900 3.7492776 3.7697969 3.8034518 3.8268429 3.8327348 3.8420296 3.8429253 3.8612557 3.9197628 3.9376418 3.9547305 3.9682861 3.9859563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 570 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 570 128 allocate hpanel 0.6 MB dimensions 570 128 allocate spanelus 0.6 MB dimensions 570 128 allocate slen 0.6 MB dimensions 570 128 allocate x2 0.6 MB dimensions 570 128 allocate legendre 7.2 MB dimensions 570 13 128 allocate al,bl (row) 0.2 MB dimensions 570 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 570 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 570 4 allocate phsc 0.0 MB dimensions 570 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3086.550 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2057.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 574.242 Mflops Seclr4(Backtransform (CPU)) : 0.040 357.390 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.18182 0.27273 0.14286 50 MATRIX SIZE 570 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585263 -6.3286667 -6.3286190 -6.3286097 -6.3285642 -6.3224795 -6.3224726 -6.3219126 -6.3218961 -6.3199160 -6.3198613 -6.3198550 -6.3197981 -6.3118050 -6.3073749 -6.3073688 -3.6636486 -3.6636427 -3.6568338 -2.6868647 -0.8019496 -0.7996107 -0.7927848 -0.4861581 -0.4819840 -0.4805620 -0.4786201 -0.4774036 -0.4764992 -0.4761826 -0.4751470 -0.4736063 -0.4710037 -0.4704408 -0.4695904 -0.4672980 -0.4669409 -0.4636379 -0.4633590 -0.4622340 -0.4613909 -0.4609436 -0.4558455 -0.4553813 -0.4521602 -0.4515995 -0.4506051 -0.4496943 -0.0943453 0.0901358 0.1465247 0.2035972 0.2844418 0.3429575 0.4224850 0.4463870 0.4562530 0.4693341 0.5096621 0.5144214 0.5345940 0.5652207 0.6141889 0.6187071 0.6416106 0.6479268 0.6548954 0.6628692 0.6694428 0.7344858 0.7616082 0.7908021 0.8414661 0.8755361 0.9154062 0.9453274 0.9559491 1.0276059 1.0718101 1.0934158 1.1024132 1.1313435 1.1930161 1.2294072 1.3196067 1.3270965 1.4153285 1.4288545 1.4711907 1.4936938 1.5371946 1.5881207 1.6278799 1.6832639 1.7382775 1.7920029 1.8268783 1.8347162 1.8855685 1.9095263 1.9273226 1.9769247 2.0254972 2.0363592 2.0663322 2.1109680 2.1552335 2.1633690 2.2290857 2.2436103 2.2831121 2.3289461 2.3476143 2.3672092 2.3937129 2.4119127 2.4199987 2.4451383 2.4823128 2.5163401 2.5500343 2.6006265 2.6265377 2.6417418 2.6750293 2.7122762 2.7194073 2.7518159 2.7987198 2.8591195 2.8619014 2.8975677 2.9229519 2.9378021 2.9753915 2.9952603 3.0141050 3.0153038 3.0374291 3.0589264 3.0962582 3.1296743 3.1619122 3.1796170 3.2124868 3.2327401 3.2720009 3.2773044 3.3218299 3.3233593 3.3475832 3.3916751 3.4135392 3.4257397 3.4719649 3.5063633 3.5455249 3.5564291 3.5640460 3.6001624 3.6363386 3.6708844 3.6931633 3.7162760 3.7577907 3.7833342 3.8117674 3.8247802 3.8302269 3.8586345 3.8750523 3.8956549 3.9181140 3.9481798 3.9737165 3.9832732 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 572 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 572 128 allocate hpanel 0.6 MB dimensions 572 128 allocate spanelus 0.6 MB dimensions 572 128 allocate slen 0.6 MB dimensions 572 128 allocate x2 0.6 MB dimensions 572 128 allocate legendre 7.3 MB dimensions 572 13 128 allocate al,bl (row) 0.2 MB dimensions 572 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 572 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 572 4 allocate phsc 0.0 MB dimensions 572 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6238.308 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1871.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 280.373 Mflops Seclr4(Backtransform (CPU)) : 0.030 477.143 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.18182 0.27273 0.28571 51 MATRIX SIZE 572 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585263 -6.3286649 -6.3286257 -6.3286067 -6.3285748 -6.3224734 -6.3224646 -6.3219262 -6.3219009 -6.3199165 -6.3198690 -6.3198546 -6.3198099 -6.3118029 -6.3073784 -6.3073702 -3.6636494 -3.6636445 -3.6568341 -2.6868663 -0.8021489 -0.7995798 -0.7927656 -0.4859235 -0.4816754 -0.4813501 -0.4787016 -0.4777270 -0.4773746 -0.4761337 -0.4758022 -0.4729212 -0.4714145 -0.4693196 -0.4686844 -0.4672666 -0.4665130 -0.4639807 -0.4637776 -0.4626796 -0.4614650 -0.4607899 -0.4561882 -0.4553103 -0.4523504 -0.4520384 -0.4513286 -0.4485882 -0.0796710 0.0455795 0.1475914 0.2452551 0.2812813 0.3740500 0.3887192 0.4488604 0.4574573 0.4668635 0.4993060 0.5039799 0.5505251 0.5795816 0.6105793 0.6162937 0.6361967 0.6424324 0.6570816 0.6640887 0.6796501 0.7125655 0.7524651 0.8031585 0.8510167 0.8830126 0.8900666 0.9158684 0.9658207 1.0054627 1.0531931 1.1024550 1.1288256 1.1608053 1.2034826 1.2644591 1.3051342 1.3239504 1.4114332 1.4355892 1.4527149 1.5016994 1.5408816 1.6328459 1.6414040 1.7077939 1.7306776 1.7635393 1.7878457 1.8334590 1.8812209 1.8909590 1.9150520 1.9597241 1.9917470 2.0649819 2.0763943 2.0959770 2.1438734 2.1710786 2.2322940 2.2485214 2.2759872 2.2906844 2.3438835 2.3446258 2.3812519 2.4083943 2.4384740 2.4796507 2.5059611 2.5272013 2.5760693 2.5867824 2.6175569 2.6525801 2.6791063 2.6942565 2.7220156 2.7770685 2.7914997 2.8461074 2.8680386 2.8817941 2.9098904 2.9363152 2.9672184 2.9934354 3.0178586 3.0388244 3.0686694 3.0986188 3.1329411 3.1555330 3.1960049 3.2142281 3.2280419 3.2544281 3.2722537 3.2911449 3.3265791 3.3550826 3.3744904 3.4052981 3.4145121 3.4284440 3.4653278 3.4722223 3.4986344 3.5089459 3.5472793 3.5848983 3.6101568 3.6188181 3.6818203 3.6987356 3.7054536 3.7570753 3.7644024 3.7937744 3.8097300 3.8292896 3.8540803 3.8795334 3.8904471 3.9093019 3.9312590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 572 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 572 128 allocate hpanel 0.6 MB dimensions 572 128 allocate spanelus 0.6 MB dimensions 572 128 allocate slen 0.6 MB dimensions 572 128 allocate x2 0.6 MB dimensions 572 128 allocate legendre 7.3 MB dimensions 572 13 128 allocate al,bl (row) 0.2 MB dimensions 572 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 572 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 572 4 allocate phsc 0.0 MB dimensions 572 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 177 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6238.308 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1871.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 274.211 Mflops Seclr4(Backtransform (CPU)) : 0.020 723.895 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.18182 0.27273 0.42857 52 MATRIX SIZE 572 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585262 -6.3286611 -6.3286210 -6.3286082 -6.3285849 -6.3224737 -6.3224491 -6.3219195 -6.3219033 -6.3199134 -6.3198663 -6.3198552 -6.3198194 -6.3117958 -6.3073782 -6.3073726 -3.6636502 -3.6636443 -3.6568321 -2.6868667 -0.8022922 -0.7995530 -0.7927505 -0.4856969 -0.4819255 -0.4813939 -0.4788042 -0.4783471 -0.4774760 -0.4760381 -0.4759666 -0.4726098 -0.4716415 -0.4685919 -0.4677560 -0.4671348 -0.4664467 -0.4643925 -0.4641062 -0.4630967 -0.4616746 -0.4603846 -0.4559285 -0.4548393 -0.4528599 -0.4521050 -0.4519737 -0.4479349 -0.0615611 0.0119075 0.1480205 0.2622839 0.3020455 0.3484228 0.4089036 0.4479659 0.4505504 0.4766959 0.4881477 0.4968213 0.5545207 0.5885469 0.6130973 0.6160340 0.6273172 0.6367175 0.6599397 0.6644106 0.6912845 0.7025956 0.7327162 0.8082230 0.8415715 0.8513551 0.9192961 0.9307419 0.9839628 1.0060537 1.0255491 1.0687913 1.1520620 1.1727900 1.2017916 1.2503747 1.2926101 1.3922853 1.4278108 1.4576872 1.4848086 1.4976201 1.5125772 1.5810626 1.6608868 1.7067156 1.7112569 1.7622684 1.7882145 1.8161569 1.8602509 1.8911001 1.9464550 1.9545746 2.0073922 2.0612865 2.0803279 2.1079061 2.1214259 2.1495679 2.2039072 2.2239672 2.2739395 2.3041166 2.3132976 2.3390120 2.3873049 2.4142119 2.4594632 2.4914936 2.5025305 2.5311630 2.5485147 2.6182010 2.6223738 2.6521542 2.6834798 2.7058397 2.7394861 2.7652643 2.8025413 2.8441191 2.8604036 2.8830359 2.9294608 2.9499034 2.9812374 3.0074953 3.0383715 3.0563564 3.0852408 3.1042874 3.1444092 3.1543687 3.1878609 3.2002432 3.2273620 3.2391267 3.2870104 3.2926750 3.3093470 3.3637369 3.3983225 3.4247598 3.4378514 3.4526805 3.4581082 3.4992919 3.5132501 3.5179316 3.5494342 3.5648348 3.6105761 3.6164968 3.6283992 3.6517975 3.6711298 3.7072714 3.7411105 3.7670777 3.7707473 3.7950484 3.8257971 3.8565783 3.8741540 3.9230321 3.9400002 3.9622466 3.9694828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 575 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 575 128 allocate hpanel 0.6 MB dimensions 575 128 allocate spanelus 0.6 MB dimensions 575 128 allocate slen 0.6 MB dimensions 575 128 allocate x2 0.6 MB dimensions 575 128 allocate legendre 7.3 MB dimensions 575 13 128 allocate al,bl (row) 0.2 MB dimensions 575 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 575 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 575 4 allocate phsc 0.0 MB dimensions 575 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6336.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1901.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 275.521 Mflops Seclr4(Backtransform (CPU)) : 0.020 727.375 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.18182 0.36364 0.00000 53 MATRIX SIZE 575 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585303 -6.3286780 -6.3286176 -6.3286099 -6.3285637 -6.3224869 -6.3224699 -6.3219079 -6.3218989 -6.3199256 -6.3198725 -6.3198474 -6.3198017 -6.3118030 -6.3073837 -6.3073730 -3.6636509 -3.6636432 -3.6568323 -2.6867846 -0.8046741 -0.8011781 -0.7926274 -0.4852801 -0.4826914 -0.4802660 -0.4770378 -0.4760339 -0.4756926 -0.4754233 -0.4736032 -0.4732496 -0.4712003 -0.4711518 -0.4698834 -0.4685521 -0.4672946 -0.4659965 -0.4658442 -0.4625968 -0.4607856 -0.4597597 -0.4560934 -0.4557234 -0.4518059 -0.4517294 -0.4502231 -0.4502057 -0.0621068 0.0935597 0.1374214 0.1958625 0.2633296 0.3362394 0.4098447 0.4394316 0.4454306 0.4829444 0.5102563 0.5156183 0.5346077 0.5606454 0.6099021 0.6164195 0.6384637 0.6462765 0.6557989 0.6585610 0.6660223 0.7205045 0.7237964 0.7972481 0.8422620 0.8947010 0.9277021 0.9778658 0.9896119 1.0096855 1.0789490 1.0884801 1.1282498 1.1634870 1.1847330 1.2280183 1.2890232 1.3505436 1.4515218 1.4562293 1.4951622 1.5297266 1.5422152 1.6310085 1.6515843 1.6699572 1.6990231 1.7796467 1.8268386 1.8460581 1.8650167 1.9099043 1.9176393 2.0037736 2.0134375 2.0296277 2.0879383 2.0974372 2.1477036 2.1520932 2.1777994 2.2352177 2.2698086 2.2829148 2.2830984 2.3341393 2.3483175 2.3848958 2.3860311 2.4146775 2.4582690 2.4699248 2.5545841 2.5577798 2.6033562 2.6350598 2.6385280 2.6853083 2.7215546 2.7654361 2.8065683 2.8501871 2.8640124 2.9079247 2.9306535 2.9573085 2.9728765 2.9786629 3.0063915 3.0148910 3.0562916 3.0717499 3.0892724 3.1030676 3.1394087 3.1584039 3.1909146 3.2134351 3.2545898 3.2572900 3.3358647 3.3637972 3.4206753 3.4411517 3.4613958 3.5024527 3.5101640 3.5478480 3.6148123 3.6206234 3.6639096 3.6772302 3.6914142 3.7436252 3.7550438 3.7838580 3.8085600 3.8124777 3.8169782 3.8416835 3.8664050 3.8727871 3.8949981 3.9066189 3.9635657 3.9744460 3.9850246 3.9871201 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 573 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 573 128 allocate hpanel 0.6 MB dimensions 573 128 allocate spanelus 0.6 MB dimensions 573 128 allocate slen 0.6 MB dimensions 573 128 allocate x2 0.6 MB dimensions 573 128 allocate legendre 7.3 MB dimensions 573 13 128 allocate al,bl (row) 0.2 MB dimensions 573 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 573 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 573 4 allocate phsc 0.0 MB dimensions 573 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6271.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1881.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 275.652 Mflops Seclr4(Backtransform (CPU)) : 0.020 718.220 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.18182 0.36364 0.14286 54 MATRIX SIZE 573 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585303 -6.3286761 -6.3286223 -6.3286072 -6.3285612 -6.3224862 -6.3224677 -6.3219091 -6.3218959 -6.3199187 -6.3198771 -6.3198447 -6.3197995 -6.3117994 -6.3073842 -6.3073688 -3.6636501 -3.6636414 -3.6568321 -2.6867843 -0.8046484 -0.8012499 -0.7926096 -0.4852239 -0.4825282 -0.4805356 -0.4770030 -0.4761688 -0.4757769 -0.4755725 -0.4738159 -0.4728222 -0.4714640 -0.4704776 -0.4698061 -0.4686653 -0.4675237 -0.4662128 -0.4653280 -0.4623371 -0.4609600 -0.4598305 -0.4563486 -0.4555156 -0.4519104 -0.4517090 -0.4504995 -0.4496326 -0.0574053 0.0949202 0.1127361 0.2227288 0.2489617 0.3551535 0.4077935 0.4389883 0.4480454 0.4760509 0.5133763 0.5147779 0.5234387 0.5708570 0.6042924 0.6164941 0.6368297 0.6463838 0.6529237 0.6584784 0.6708671 0.7004398 0.7449113 0.8101576 0.8356145 0.8712582 0.9261291 0.9667563 0.9714347 1.0397243 1.0581022 1.0936091 1.1415156 1.1537130 1.2376134 1.2426774 1.2907720 1.3314031 1.4134776 1.4618198 1.5101079 1.5176797 1.5732784 1.6481205 1.6595525 1.6782033 1.7038271 1.7519961 1.7759253 1.8244193 1.8763638 1.9138198 1.9498176 1.9976900 2.0116559 2.0140027 2.0788543 2.0978755 2.1057826 2.1584763 2.2066114 2.2256700 2.2506379 2.2908843 2.3098790 2.3195838 2.3431318 2.3721319 2.4050014 2.4604599 2.4677530 2.4784287 2.5124682 2.5544804 2.6113883 2.6292315 2.6600453 2.6879999 2.7346982 2.7498550 2.8081040 2.8408499 2.8739003 2.8908557 2.8960865 2.9234244 2.9625076 2.9961036 3.0089277 3.0352216 3.0632353 3.0854200 3.1048048 3.1433009 3.1777688 3.1895059 3.2293950 3.2345416 3.2576231 3.2965807 3.3224610 3.3547435 3.3809633 3.4095962 3.4468792 3.4683595 3.5211198 3.5601794 3.5783457 3.6136479 3.6460174 3.6703492 3.7112842 3.7160497 3.7291527 3.7420368 3.7544289 3.7734237 3.7894848 3.8439746 3.8487284 3.8855680 3.8981169 3.9366202 3.9499809 3.9875642 3.9967647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 570 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 570 128 allocate hpanel 0.6 MB dimensions 570 128 allocate spanelus 0.6 MB dimensions 570 128 allocate slen 0.6 MB dimensions 570 128 allocate x2 0.6 MB dimensions 570 128 allocate legendre 7.2 MB dimensions 570 13 128 allocate al,bl (row) 0.2 MB dimensions 570 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 570 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 570 4 allocate phsc 0.0 MB dimensions 570 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 174 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6173.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2057.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 274.360 Mflops Seclr4(Backtransform (CPU)) : 0.020 706.657 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.18182 0.36364 0.28571 55 MATRIX SIZE 570 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585301 -6.3286643 -6.3286220 -6.3286035 -6.3285613 -6.3224851 -6.3224648 -6.3219210 -6.3219004 -6.3199099 -6.3198753 -6.3198398 -6.3197988 -6.3118030 -6.3073732 -6.3073668 -3.6636481 -3.6636414 -3.6568335 -2.6867844 -0.8045864 -0.8014223 -0.7925814 -0.4850687 -0.4823005 -0.4810609 -0.4768903 -0.4761962 -0.4761608 -0.4754386 -0.4741269 -0.4721594 -0.4717944 -0.4695727 -0.4693014 -0.4685483 -0.4676469 -0.4664153 -0.4653663 -0.4627754 -0.4608611 -0.4598062 -0.4563886 -0.4551875 -0.4525561 -0.4516354 -0.4512524 -0.4487191 -0.0447272 0.0766272 0.0983173 0.2241265 0.2686904 0.3880801 0.3946195 0.4435671 0.4524174 0.4660434 0.5047522 0.5096577 0.5237423 0.5833861 0.5954463 0.6139404 0.6326500 0.6423938 0.6517945 0.6591495 0.6809239 0.6859268 0.7439652 0.8250585 0.8395913 0.8633747 0.8839853 0.9382656 1.0142868 1.0198313 1.0544683 1.0849026 1.1500092 1.1716361 1.2594875 1.2797451 1.3175554 1.3490351 1.4047898 1.4575664 1.4914379 1.5270452 1.5709724 1.6117085 1.6795653 1.7027620 1.7312092 1.7524293 1.7659769 1.7694221 1.8239944 1.9222934 1.9363694 1.9843395 2.0186596 2.0204375 2.0726542 2.0854709 2.1263646 2.1671937 2.1797700 2.2007694 2.2518444 2.2846654 2.2975580 2.3085674 2.3521653 2.3756344 2.4291151 2.4588310 2.4671487 2.5221400 2.5556062 2.5731203 2.5984498 2.6366356 2.6441577 2.6789025 2.7040115 2.7520965 2.7761166 2.8367832 2.8579227 2.8828772 2.9340807 2.9586658 2.9811179 2.9898728 3.0214404 3.0743561 3.0777276 3.1092912 3.1351764 3.1733308 3.1920306 3.2218111 3.2281258 3.2508974 3.2981619 3.2992301 3.3408617 3.3729927 3.3832180 3.4078957 3.4377066 3.4657782 3.4772420 3.5215700 3.5531023 3.5893415 3.6016051 3.6104149 3.6462064 3.6516162 3.6774321 3.7065487 3.7289627 3.7590961 3.8033756 3.8194358 3.8373729 3.8705479 3.8935807 3.9031550 3.9269097 3.9756525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 569 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 569 128 allocate hpanel 0.6 MB dimensions 569 128 allocate spanelus 0.6 MB dimensions 569 128 allocate slen 0.6 MB dimensions 569 128 allocate x2 0.6 MB dimensions 569 128 allocate legendre 7.2 MB dimensions 569 13 128 allocate al,bl (row) 0.2 MB dimensions 569 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 569 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 569 4 allocate phsc 0.0 MB dimensions 569 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6140.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1842.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 282.330 Mflops Seclr4(Backtransform (CPU)) : 0.020 708.227 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.18182 0.36364 0.42857 56 MATRIX SIZE 569 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585301 -6.3286614 -6.3286247 -6.3286067 -6.3285632 -6.3224783 -6.3224639 -6.3219215 -6.3218982 -6.3199063 -6.3198765 -6.3198436 -6.3198003 -6.3117996 -6.3073766 -6.3073662 -3.6636486 -3.6636404 -3.6568321 -2.6867851 -0.8045557 -0.8015537 -0.7925620 -0.4849128 -0.4821103 -0.4815097 -0.4771904 -0.4763849 -0.4758517 -0.4754278 -0.4742235 -0.4724500 -0.4714942 -0.4693491 -0.4685797 -0.4684944 -0.4674255 -0.4668079 -0.4656374 -0.4636567 -0.4605573 -0.4596067 -0.4559402 -0.4547071 -0.4533211 -0.4519201 -0.4516058 -0.4482237 -0.0304188 0.0500300 0.1013908 0.2099546 0.3086231 0.3649064 0.4219861 0.4484456 0.4527087 0.4667212 0.4874016 0.5053886 0.5275286 0.5889253 0.5969173 0.6078884 0.6275630 0.6370506 0.6528040 0.6594303 0.6794994 0.6955392 0.7235131 0.8099260 0.8459007 0.8709552 0.8806507 0.9530668 0.9941259 1.0188933 1.0477338 1.0750009 1.1506197 1.1814352 1.2497312 1.2923345 1.3667181 1.4113278 1.4425783 1.4541920 1.4836087 1.5156982 1.5375643 1.5806718 1.6332192 1.6692596 1.7093597 1.7509326 1.7985586 1.8147110 1.8738234 1.8797370 1.9491682 1.9690017 1.9730995 2.0288596 2.0557622 2.0711772 2.1023038 2.1745521 2.1990869 2.2239363 2.2330551 2.2527857 2.3155832 2.3321962 2.3682144 2.3775323 2.4158612 2.4598088 2.4818307 2.5095272 2.5292139 2.5430142 2.5985461 2.6003058 2.6809650 2.7016268 2.7392410 2.7690383 2.8183610 2.8378180 2.8622699 2.9001293 2.9271317 2.9623622 2.9859410 2.9956825 3.0191449 3.0597271 3.0840182 3.1196430 3.1742736 3.1875185 3.2070909 3.2232048 3.2251134 3.2746004 3.3007451 3.3130699 3.3230101 3.3666213 3.3921409 3.4328981 3.4571034 3.4752503 3.4799445 3.5052471 3.5247464 3.5320438 3.5865974 3.5954955 3.6142797 3.6301028 3.6564567 3.6960675 3.7066288 3.7209468 3.7749854 3.7865304 3.8141423 3.8567914 3.8772437 3.8999822 3.9229788 3.9314506 3.9761576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 569 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 569 128 allocate hpanel 0.6 MB dimensions 569 128 allocate spanelus 0.6 MB dimensions 569 128 allocate slen 0.6 MB dimensions 569 128 allocate x2 0.6 MB dimensions 569 128 allocate legendre 7.2 MB dimensions 569 13 128 allocate al,bl (row) 0.2 MB dimensions 569 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 569 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 569 4 allocate phsc 0.0 MB dimensions 569 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 174 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6140.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1842.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 269.919 Mflops Seclr4(Backtransform (CPU)) : 0.010 1408.360 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.18182 0.45455 0.00000 57 MATRIX SIZE 569 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585322 -6.3286688 -6.3286237 -6.3285970 -6.3285500 -6.3224847 -6.3224696 -6.3219018 -6.3218918 -6.3199151 -6.3198827 -6.3198256 -6.3197901 -6.3117987 -6.3073782 -6.3073613 -3.6636476 -3.6636377 -3.6568294 -2.6867334 -0.8076268 -0.8007577 -0.7924491 -0.4842053 -0.4833108 -0.4802254 -0.4778455 -0.4749955 -0.4739449 -0.4735362 -0.4718371 -0.4717425 -0.4716031 -0.4710157 -0.4704709 -0.4700797 -0.4688925 -0.4680052 -0.4657616 -0.4627751 -0.4603660 -0.4588581 -0.4566978 -0.4554547 -0.4519143 -0.4514832 -0.4502268 -0.4498965 -0.0177755 0.0398343 0.1464947 0.2151253 0.2464455 0.3449262 0.3883765 0.4281137 0.4511851 0.4914939 0.5030947 0.5174227 0.5322811 0.5752639 0.5951232 0.6157158 0.6370615 0.6466716 0.6526601 0.6603528 0.6709051 0.6982992 0.7039454 0.8270753 0.8600288 0.8913715 0.8979227 0.9764789 0.9945937 1.0311159 1.0403121 1.1063289 1.1131096 1.2032064 1.2050608 1.2830893 1.3391037 1.3414048 1.4209801 1.4545816 1.4823676 1.5346901 1.5676316 1.6206479 1.6715937 1.6913534 1.7732989 1.7806824 1.8163063 1.8295359 1.8505162 1.8653867 1.8704421 1.9571410 2.0129980 2.0377613 2.1035828 2.1280514 2.1299312 2.1837283 2.1995412 2.2260346 2.2477585 2.2559889 2.2595608 2.3067843 2.3421457 2.3423698 2.3640053 2.3885662 2.4222713 2.4543267 2.5525141 2.5580249 2.5784491 2.5950786 2.6280336 2.6725633 2.6875278 2.7613266 2.8461169 2.8529026 2.8867696 2.9182952 2.9243832 2.9372205 2.9619304 3.0091890 3.0132819 3.0176091 3.0543187 3.0606157 3.0772242 3.1050643 3.1470934 3.1712911 3.1884328 3.2355892 3.2597413 3.2986452 3.3313842 3.3525863 3.4224564 3.4315279 3.5291764 3.5390943 3.5593565 3.5643036 3.6355239 3.6747343 3.6999138 3.7122244 3.7339152 3.7505336 3.7816203 3.7919206 3.8154017 3.8323080 3.8446765 3.8742913 3.8876478 3.8883565 3.9140297 3.9482707 3.9776759 3.9926753 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 571 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 571 128 allocate hpanel 0.6 MB dimensions 571 128 allocate spanelus 0.6 MB dimensions 571 128 allocate slen 0.6 MB dimensions 571 128 allocate x2 0.6 MB dimensions 571 128 allocate legendre 7.2 MB dimensions 571 13 128 allocate al,bl (row) 0.2 MB dimensions 571 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 571 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 571 4 allocate phsc 0.0 MB dimensions 571 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 174 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6205.647 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1861.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 155.141 Mflops Seclr4(Backtransform (CPU)) : 0.540 26.264 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 0.18182 0.45455 0.14286 58 MATRIX SIZE 571 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585324 -6.3286718 -6.3286227 -6.3285974 -6.3285559 -6.3224884 -6.3224722 -6.3219094 -6.3218944 -6.3199134 -6.3198821 -6.3198296 -6.3197961 -6.3118012 -6.3073814 -6.3073637 -3.6636485 -3.6636384 -3.6568318 -2.6867354 -0.8076117 -0.8008354 -0.7924519 -0.4841601 -0.4831581 -0.4804102 -0.4775456 -0.4753537 -0.4736916 -0.4735792 -0.4719999 -0.4718411 -0.4714551 -0.4711263 -0.4704347 -0.4701830 -0.4687604 -0.4685173 -0.4657847 -0.4625191 -0.4607164 -0.4588417 -0.4570499 -0.4553190 -0.4521904 -0.4514808 -0.4506429 -0.4494975 -0.0134150 0.0414478 0.1312105 0.2233060 0.2370250 0.3687860 0.3913989 0.4288184 0.4518796 0.4860058 0.4984984 0.5189877 0.5265448 0.5770815 0.5905515 0.6139564 0.6357668 0.6461768 0.6510462 0.6587316 0.6733105 0.6833124 0.7270879 0.8269749 0.8530255 0.8586338 0.9360991 0.9529358 0.9862370 1.0192872 1.0471704 1.0957897 1.1606713 1.1773623 1.2585405 1.2877741 1.3084968 1.3664129 1.3967783 1.4387522 1.5308766 1.5406128 1.5621407 1.6473922 1.6643524 1.7008630 1.7286472 1.7338358 1.7751425 1.7981475 1.8638561 1.9184094 1.9459190 1.9607819 1.9946911 2.0187934 2.0428166 2.1117448 2.1365404 2.1694755 2.1894016 2.2277937 2.2458960 2.2623644 2.2936624 2.3109194 2.3440399 2.3512837 2.3821184 2.3953086 2.4515482 2.4616719 2.4764612 2.5431525 2.5833716 2.5972545 2.6685004 2.6924070 2.7504228 2.7580533 2.8110291 2.8346464 2.8477151 2.8783814 2.9010572 2.9405675 2.9716761 3.0006306 3.0133798 3.0219630 3.0715313 3.1038427 3.1280885 3.1442882 3.1590277 3.1898207 3.2157430 3.2264638 3.2624131 3.2940768 3.3447273 3.3789697 3.4139121 3.4411783 3.4830321 3.5022756 3.5471408 3.5846234 3.6148207 3.6420948 3.6483873 3.6622853 3.6823376 3.6957532 3.7451886 3.7868608 3.8265751 3.8351110 3.8556053 3.8705466 3.8912098 3.9142671 3.9345085 3.9744091 3.9782807 3.9995210 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 571 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 571 128 allocate hpanel 0.6 MB dimensions 571 128 allocate spanelus 0.6 MB dimensions 571 128 allocate slen 0.6 MB dimensions 571 128 allocate x2 0.6 MB dimensions 571 128 allocate legendre 7.2 MB dimensions 571 13 128 allocate al,bl (row) 0.2 MB dimensions 571 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 571 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 571 4 allocate phsc 0.0 MB dimensions 571 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6205.647 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1861.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 275.807 Mflops Seclr4(Backtransform (CPU)) : 0.020 713.215 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.18182 0.45455 0.28571 59 MATRIX SIZE 571 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585326 -6.3286687 -6.3286294 -6.3285983 -6.3285537 -6.3224881 -6.3224675 -6.3219182 -6.3219061 -6.3199092 -6.3198895 -6.3198302 -6.3197945 -6.3118036 -6.3073817 -6.3073631 -3.6636494 -3.6636388 -3.6568339 -2.6867366 -0.8075615 -0.8009962 -0.7924320 -0.4840129 -0.4831893 -0.4808426 -0.4770745 -0.4755182 -0.4737273 -0.4733456 -0.4723429 -0.4720086 -0.4711581 -0.4709185 -0.4706000 -0.4700051 -0.4690609 -0.4684775 -0.4658968 -0.4627992 -0.4609311 -0.4583552 -0.4570219 -0.4551779 -0.4528773 -0.4513939 -0.4512979 -0.4488762 -0.0024777 0.0462720 0.1080188 0.1856175 0.2778904 0.3968030 0.4077341 0.4287420 0.4532171 0.4698937 0.4989419 0.5099713 0.5176716 0.5814016 0.5860024 0.6072884 0.6337331 0.6421766 0.6499528 0.6571624 0.6747663 0.6822822 0.7377084 0.8139595 0.8395289 0.8794066 0.8972289 0.9485482 0.9854902 1.0041991 1.0446383 1.1330368 1.1584905 1.1973948 1.2651494 1.3125209 1.3303121 1.3828086 1.4086324 1.4749981 1.5038207 1.5349877 1.5817714 1.6064944 1.6430379 1.6791146 1.7126030 1.7390334 1.7820348 1.8057768 1.8482484 1.8727830 1.9225234 1.9667464 1.9969151 2.0340364 2.0858939 2.1077432 2.1345247 2.1464982 2.1610313 2.2112913 2.2326293 2.2445892 2.2731021 2.3008999 2.3341908 2.3669455 2.4011824 2.4236941 2.4582959 2.4889077 2.5277365 2.5696300 2.6142198 2.6204037 2.6509890 2.6620349 2.6943632 2.7448033 2.8024861 2.8261147 2.8489330 2.8728986 2.9177288 2.9488539 2.9983686 3.0061564 3.0294283 3.0569770 3.0793846 3.1202475 3.1541130 3.1637727 3.2020143 3.2243344 3.2496015 3.2649140 3.2957551 3.3174559 3.3355889 3.3774744 3.4056215 3.4216672 3.4468437 3.4657218 3.5051773 3.5294023 3.5572523 3.5817432 3.6139076 3.6434089 3.6640286 3.6916452 3.7175380 3.7233219 3.7591786 3.8126495 3.8216947 3.8419175 3.8767846 3.8938200 3.9043777 3.9434225 3.9567843 3.9825124 3.9981950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 569 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 569 128 allocate hpanel 0.6 MB dimensions 569 128 allocate spanelus 0.6 MB dimensions 569 128 allocate slen 0.6 MB dimensions 569 128 allocate x2 0.6 MB dimensions 569 128 allocate legendre 7.2 MB dimensions 569 13 128 allocate al,bl (row) 0.2 MB dimensions 569 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 569 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 569 4 allocate phsc 0.0 MB dimensions 569 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6140.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2046.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 272.919 Mflops Seclr4(Backtransform (CPU)) : 0.020 708.227 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.18182 0.45455 0.42857 60 MATRIX SIZE 569 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585326 -6.3286728 -6.3286313 -6.3285977 -6.3285535 -6.3224813 -6.3224637 -6.3219209 -6.3219045 -6.3199120 -6.3198909 -6.3198315 -6.3197950 -6.3118007 -6.3073851 -6.3073639 -3.6636488 -3.6636385 -3.6568330 -2.6867374 -0.8075253 -0.8011145 -0.7924154 -0.4839772 -0.4830221 -0.4812124 -0.4766617 -0.4755061 -0.4735338 -0.4732679 -0.4726699 -0.4720675 -0.4709114 -0.4708426 -0.4705153 -0.4698138 -0.4694699 -0.4685285 -0.4659277 -0.4641017 -0.4605811 -0.4577155 -0.4564450 -0.4549353 -0.4536222 -0.4519141 -0.4513240 -0.4484117 0.0078048 0.0529435 0.0916540 0.1595519 0.3143834 0.3940357 0.4264096 0.4338035 0.4560451 0.4631001 0.4893803 0.5015926 0.5117417 0.5817166 0.5947974 0.5996713 0.6321197 0.6362570 0.6505113 0.6566262 0.6718142 0.6981931 0.7249082 0.7951609 0.8431166 0.8818975 0.8884880 0.9434707 0.9959459 1.0128843 1.0348425 1.0815246 1.1980149 1.2193859 1.2646820 1.3406528 1.3578764 1.4215784 1.4335402 1.4830147 1.5074263 1.5260754 1.5364234 1.5722151 1.6358456 1.6650548 1.6874699 1.7079518 1.7980262 1.8242592 1.8628177 1.8686497 1.9174480 1.9664990 2.0138976 2.0352207 2.0497632 2.0930952 2.1059711 2.1386459 2.1693484 2.1961491 2.2173474 2.2688218 2.2831069 2.3001754 2.3363735 2.3696200 2.4099707 2.4462130 2.4501068 2.5201412 2.5276763 2.5405274 2.5985022 2.6169849 2.6395694 2.6990548 2.7201393 2.7508795 2.7814720 2.8003913 2.8789447 2.9074858 2.9429342 2.9626495 2.9832090 3.0258218 3.0434854 3.0684479 3.0935131 3.1244403 3.1696565 3.1839434 3.1918804 3.2264625 3.2434176 3.2922102 3.2991040 3.3374708 3.3645737 3.3770075 3.4000336 3.4326629 3.4429852 3.4581939 3.4824652 3.4966657 3.5148682 3.5502652 3.5747737 3.6037219 3.6438436 3.6681059 3.6913445 3.7223309 3.7467492 3.7671598 3.8014497 3.8143167 3.8542255 3.8685942 3.8882527 3.9252216 3.9429506 3.9794756 3.9917588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 572 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 572 128 allocate hpanel 0.6 MB dimensions 572 128 allocate spanelus 0.6 MB dimensions 572 128 allocate slen 0.6 MB dimensions 572 128 allocate x2 0.6 MB dimensions 572 128 allocate legendre 7.3 MB dimensions 572 13 128 allocate al,bl (row) 0.2 MB dimensions 572 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 572 4 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) : 0.3 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 572 4 allocate phsc 0.0 MB dimensions 572 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 174 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6238.308 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1871.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 280.373 Mflops Seclr4(Backtransform (CPU)) : 0.010 1423.250 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.27273 0.27273 0.00000 61 MATRIX SIZE 572 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.3585308 -6.3286787 -6.3286265 -6.3286059 -6.3285454 -6.3224777 -6.3224666 -6.3219099 -6.3219098 -6.3199195 -6.3198771 -6.3198436 -6.3197922 -6.3118028 -6.3073753 -6.3073663 -3.6636502 -3.6636470 -3.6568342 -2.6867796 -0.8011078 -0.7999269 -0.7969866 -0.4859291 -0.4824343 -0.4809620 -0.4774285 -0.4768294 -0.4765294 -0.4748199 -0.4737025 -0.4736343 -0.4709833 -0.4705352 -0.4702600 -0.4677946 -0.4674609 -0.4656747 -0.4646659 -0.4618162 -0.4611365 -0.4601511 -0.4562584 -0.4554329 -0.4523165 -0.4515764 -0.4502766 -0.4502578 -0.0722174 0.1389824 0.1472268 0.1634643 0.2704441 0.3113030 0.4250207 0.4465881 0.4529892 0.4649089 0.5132315 0.5145067 0.5203079 0.5322811 0.6095127 0.6254813 0.6427535 0.6462076 0.6482611 0.6573217 0.6586168 0.7109758 0.7192695 0.8247370 0.8451793 0.9191770 0.9478980 0.9571120 1.0529451 1.0569438 1.0606192 1.0795862 1.0840540 1.1654756 1.1816302 1.2664722 1.2795406 1.3143241 1.4416616 1.4862089 1.4898061 1.4959145 1.5046986 1.5755956 1.5857293 1.7140084 1.7512848 1.8198489 1.8288923 1.8647929 1.8693732 1.9508674 1.9646159 1.9671778 2.0020587 2.0104202 2.0637755 2.0899898 2.1318649 2.1727170 2.2009737 2.2194305 2.2411641 2.2779083 2.2885273 2.2945693 2.2986937 2.3032711 2.3748840 2.4805656 2.4920771 2.5091930 2.5174111 2.6151552 2.6319885 2.6346662 2.6416034 2.7225957 2.7350824 2.7927024 2.8210172 2.8312517 2.8683058 2.8984151 2.9395499 2.9473805 2.9530318 2.9716660 2.9718849 3.0205716 3.0208437 3.0681682 3.0690543 3.1606851 3.1908930 3.2047552 3.2224790 3.2621492 3.2630074 3.3196632 3.3374804 3.3551796 3.3849656 3.4303503 3.4767345 3.4801067 3.5180693 3.5355192 3.5384201 3.5884524 3.5894452 3.6430497 3.6497593 3.6512097 3.6878964 3.7352739 3.7689311 3.7694481 3.7912893 3.8671733 3.8926953 3.9035965 3.9223768 3.9408518 3.9656828 3.9662473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 572 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 572 128 allocate hpanel 0.6 MB dimensions 572 128 allocate spanelus 0.6 MB dimensions 572 128 allocate slen 0.6 MB dimensions 572 128 allocate x2 0.6 MB dimensions 572 128 allocate legendre 7.3 MB dimensions 572 13 128 allocate al,bl (row) 0.2 MB dimensions 572 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 572 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 572 4 allocate phsc 0.0 MB dimensions 572 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6238.308 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2079.436 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 277.258 Mflops Seclr4(Backtransform (CPU)) : 0.020 715.715 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.27273 0.27273 0.14286 62 MATRIX SIZE 572 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585307 -6.3286772 -6.3286310 -6.3286015 -6.3285537 -6.3224780 -6.3224742 -6.3219114 -6.3218967 -6.3199181 -6.3198813 -6.3198403 -6.3197987 -6.3118031 -6.3073734 -6.3073732 -3.6636496 -3.6636466 -3.6568323 -2.6867794 -0.8011754 -0.7999042 -0.7969694 -0.4858553 -0.4822587 -0.4812279 -0.4772555 -0.4769275 -0.4767562 -0.4754723 -0.4741404 -0.4731308 -0.4710489 -0.4701741 -0.4699274 -0.4678449 -0.4674252 -0.4658705 -0.4643671 -0.4621951 -0.4608927 -0.4600942 -0.4560792 -0.4556628 -0.4523806 -0.4518328 -0.4507446 -0.4496402 -0.0674058 0.1072746 0.1455526 0.1910197 0.2728145 0.3265846 0.4070185 0.4401914 0.4530799 0.4654073 0.5100680 0.5115938 0.5305350 0.5451410 0.6030589 0.6253929 0.6416040 0.6427602 0.6524928 0.6568295 0.6596404 0.6980609 0.7349338 0.8378719 0.8420197 0.9052362 0.9118202 0.9579769 1.0060624 1.0341100 1.0926458 1.1291264 1.1354537 1.1604524 1.1749989 1.2336458 1.3141720 1.3240544 1.4320064 1.4631707 1.4639985 1.5132521 1.5207371 1.5814248 1.6227268 1.7155262 1.7354014 1.8013171 1.8554792 1.8600918 1.8747506 1.8987039 1.9430494 1.9813815 1.9843110 1.9951117 2.0427936 2.0982921 2.1238664 2.1737115 2.1869278 2.2130902 2.2353854 2.2789370 2.2902907 2.3178433 2.3361606 2.3839130 2.3861363 2.4326369 2.4678988 2.4913808 2.5471812 2.6099278 2.6205398 2.6246830 2.7050927 2.7196085 2.7610032 2.7800705 2.7827494 2.7981021 2.8512708 2.8670413 2.8974391 2.9341179 2.9890594 3.0020190 3.0298833 3.0471318 3.0602156 3.0710206 3.1248418 3.1416238 3.1619549 3.1702991 3.2229816 3.2788084 3.3055541 3.3451768 3.3645885 3.3792935 3.3856965 3.4143400 3.4416891 3.4774957 3.4978518 3.5162449 3.5202865 3.5352475 3.5641443 3.5956760 3.6704044 3.6716202 3.7061145 3.7187827 3.7697121 3.7767190 3.7945305 3.8119713 3.8477060 3.8806754 3.8858120 3.9335445 3.9501589 3.9828307 3.9844520 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 572 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 572 128 allocate hpanel 0.6 MB dimensions 572 128 allocate spanelus 0.6 MB dimensions 572 128 allocate slen 0.6 MB dimensions 572 128 allocate x2 0.6 MB dimensions 572 128 allocate legendre 7.3 MB dimensions 572 13 128 allocate al,bl (row) 0.2 MB dimensions 572 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 572 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 572 4 allocate phsc 0.0 MB dimensions 572 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6238.308 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1871.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 319.913 Mflops Seclr4(Backtransform (CPU)) : 0.040 359.902 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.27273 0.27273 0.28571 63 MATRIX SIZE 572 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585305 -6.3286688 -6.3286332 -6.3286015 -6.3285616 -6.3224822 -6.3224730 -6.3219153 -6.3218944 -6.3199114 -6.3198811 -6.3198412 -6.3198036 -6.3118020 -6.3073770 -6.3073714 -3.6636482 -3.6636454 -3.6568321 -2.6867804 -0.8013472 -0.7998700 -0.7969325 -0.4856999 -0.4820382 -0.4817509 -0.4773010 -0.4767969 -0.4765940 -0.4764336 -0.4746376 -0.4726938 -0.4712568 -0.4694209 -0.4692789 -0.4679393 -0.4673166 -0.4658404 -0.4646054 -0.4629722 -0.4605597 -0.4600699 -0.4557495 -0.4556017 -0.4525259 -0.4520995 -0.4514197 -0.4487208 -0.0542510 0.0678077 0.1419944 0.2237594 0.2779570 0.3616319 0.3647234 0.4456680 0.4534290 0.4629925 0.5025410 0.5031741 0.5479292 0.5648095 0.5915323 0.6248697 0.6346251 0.6387764 0.6576782 0.6583486 0.6610203 0.6854531 0.7415048 0.8294244 0.8422422 0.9022773 0.9086416 0.9571888 0.9576515 1.0133503 1.0994707 1.1150363 1.1646061 1.1765353 1.2261116 1.2619653 1.3105448 1.3675470 1.4180438 1.4339290 1.4482326 1.5286497 1.5344629 1.6091864 1.6511911 1.6978155 1.7320686 1.7717241 1.8360537 1.8416211 1.8782413 1.8869900 1.9264470 1.9341895 1.9505286 2.0013039 2.0242307 2.0550860 2.1400818 2.1741400 2.1758933 2.2285524 2.2632637 2.2888792 2.3220489 2.3410670 2.3619529 2.3767418 2.3815453 2.4442639 2.4883926 2.4932942 2.5571943 2.6031791 2.6291552 2.6307495 2.6572809 2.6977854 2.7307156 2.7584223 2.8043807 2.8342442 2.8564056 2.8719690 2.8879854 2.9526418 2.9533659 3.0458477 3.0734110 3.0768033 3.1085632 3.1085869 3.1550575 3.1611886 3.1904749 3.2125563 3.2351725 3.2862551 3.2881783 3.3081986 3.3320723 3.3472847 3.3915497 3.3988004 3.4192461 3.4500347 3.4779881 3.4948428 3.5123671 3.5453832 3.5893126 3.6029179 3.6190756 3.6488576 3.6746965 3.6942501 3.6995529 3.7351497 3.7675657 3.7900761 3.8398182 3.8486696 3.8907670 3.9215579 3.9271715 3.9526330 3.9609043 3.9842912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 571 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 571 128 allocate hpanel 0.6 MB dimensions 571 128 allocate spanelus 0.6 MB dimensions 571 128 allocate slen 0.6 MB dimensions 571 128 allocate x2 0.6 MB dimensions 571 128 allocate legendre 7.2 MB dimensions 571 13 128 allocate al,bl (row) 0.2 MB dimensions 571 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 571 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 571 4 allocate phsc 0.0 MB dimensions 571 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 176 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6205.647 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2068.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 477.357 Mflops Seclr4(Backtransform (CPU)) : 0.030 478.193 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.27273 0.27273 0.42857 64 MATRIX SIZE 571 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585306 -6.3286755 -6.3286367 -6.3286028 -6.3285618 -6.3224753 -6.3224539 -6.3219150 -6.3218959 -6.3199165 -6.3198864 -6.3198408 -6.3198026 -6.3117948 -6.3073821 -6.3073700 -3.6636496 -3.6636435 -3.6568293 -2.6867810 -0.8014726 -0.7998253 -0.7969267 -0.4855367 -0.4820174 -0.4818770 -0.4775735 -0.4768732 -0.4767648 -0.4760658 -0.4750234 -0.4721647 -0.4714478 -0.4690744 -0.4685992 -0.4680396 -0.4669720 -0.4660999 -0.4652982 -0.4639784 -0.4604106 -0.4598576 -0.4551975 -0.4551824 -0.4528878 -0.4525012 -0.4519918 -0.4480729 -0.0388731 0.0386220 0.1393027 0.2548981 0.2818858 0.3190751 0.4052191 0.4505529 0.4538606 0.4581683 0.4925568 0.4973672 0.5561289 0.5804691 0.5870806 0.6214837 0.6235768 0.6361515 0.6585456 0.6623145 0.6634002 0.6795026 0.7194077 0.8126963 0.8768522 0.9023052 0.9296147 0.9371774 0.9566414 0.9955360 1.0561851 1.0861411 1.1989362 1.2133964 1.2255910 1.3003095 1.3234303 1.3913463 1.4091130 1.4475197 1.4956913 1.4960552 1.5474132 1.5602342 1.6833283 1.6852028 1.7177337 1.7800312 1.7971584 1.8298716 1.8443140 1.8622398 1.9094099 1.9433600 1.9681712 2.0156130 2.0236221 2.0493088 2.0819992 2.1933624 2.2077911 2.2116033 2.2401084 2.2732780 2.3223252 2.3761592 2.4111594 2.4151447 2.4254998 2.4370528 2.4637460 2.4820734 2.5226988 2.5591175 2.6129604 2.6428994 2.6592059 2.7054125 2.7247944 2.7699161 2.7849022 2.8214148 2.8839552 2.9191678 2.9514517 2.9841186 2.9916426 3.0319934 3.0510259 3.0893695 3.1241465 3.1566137 3.1694835 3.1796841 3.2046801 3.2130109 3.2145343 3.2278818 3.2768802 3.2970345 3.3141183 3.3699292 3.3879636 3.4159424 3.4290289 3.4438209 3.4583051 3.4791265 3.4925665 3.5226731 3.5345040 3.5769630 3.5790636 3.6550610 3.6569435 3.6789174 3.7250319 3.7426953 3.7743244 3.7806085 3.8244217 3.8530429 3.8636896 3.8994386 3.9063804 3.9675877 3.9763353 3.9966183 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 571 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 571 128 allocate hpanel 0.6 MB dimensions 571 128 allocate spanelus 0.6 MB dimensions 571 128 allocate slen 0.6 MB dimensions 571 128 allocate x2 0.6 MB dimensions 571 128 allocate legendre 7.2 MB dimensions 571 13 128 allocate al,bl (row) 0.2 MB dimensions 571 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 571 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 571 4 allocate phsc 0.0 MB dimensions 571 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 173 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6205.647 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2068.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 886.521 Mflops Seclr4(Backtransform (CPU)) : 0.010 1410.127 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.4 K= 0.27273 0.36364 0.00000 65 MATRIX SIZE 571 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585345 -6.3286913 -6.3286379 -6.3285878 -6.3285488 -6.3224858 -6.3224773 -6.3219040 -6.3218871 -6.3199277 -6.3198952 -6.3198200 -6.3197977 -6.3118015 -6.3073857 -6.3073722 -3.6636520 -3.6636409 -3.6568294 -2.6867001 -0.8034937 -0.8003972 -0.7974292 -0.4852831 -0.4828193 -0.4815165 -0.4785215 -0.4758664 -0.4750171 -0.4746674 -0.4728126 -0.4721251 -0.4712528 -0.4710855 -0.4701839 -0.4689239 -0.4683265 -0.4661860 -0.4658267 -0.4617678 -0.4606158 -0.4592288 -0.4562318 -0.4561505 -0.4527602 -0.4515958 -0.4505026 -0.4500336 -0.0358167 0.1093464 0.1546497 0.1738095 0.2506735 0.3201238 0.3967648 0.4413173 0.4563779 0.4725669 0.4923165 0.5139763 0.5189567 0.5379267 0.5907354 0.6276115 0.6395301 0.6453280 0.6462591 0.6523589 0.6593068 0.6784011 0.6955309 0.8450369 0.8728534 0.9232724 0.9652229 0.9697907 1.0057112 1.0711525 1.0737145 1.1308427 1.1532089 1.1760393 1.2174750 1.2328659 1.2895005 1.3248751 1.4306660 1.4756332 1.4863247 1.5187289 1.5330568 1.6373067 1.6408058 1.7161678 1.7272885 1.7603713 1.7844049 1.8524737 1.8618496 1.8941175 1.9614702 1.9869953 2.0200312 2.0244072 2.0785624 2.0892533 2.1013287 2.1331705 2.1696376 2.1990196 2.2203210 2.2388299 2.2630620 2.2779530 2.3023474 2.3498559 2.3552239 2.4106658 2.4287024 2.4914637 2.5084623 2.5694985 2.6194862 2.6392825 2.6450764 2.7068536 2.7221430 2.7790901 2.7851617 2.8143289 2.8233519 2.8645545 2.8672168 2.9034765 2.9893801 2.9961349 3.0354276 3.0654982 3.1003036 3.1004322 3.1408892 3.1764934 3.1807631 3.2344196 3.2446284 3.2608673 3.3026994 3.3450461 3.3855120 3.4043357 3.4151617 3.4638035 3.4875354 3.4899592 3.5250079 3.5460149 3.5487380 3.5886432 3.6167427 3.6455816 3.6665415 3.7127051 3.7432156 3.7480933 3.7545595 3.7995242 3.8167271 3.8558111 3.8627777 3.9003468 3.9262918 3.9665418 3.9801459 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 571 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 571 128 allocate hpanel 0.6 MB dimensions 571 128 allocate spanelus 0.6 MB dimensions 571 128 allocate slen 0.6 MB dimensions 571 128 allocate x2 0.6 MB dimensions 571 128 allocate legendre 7.2 MB dimensions 571 13 128 allocate al,bl (row) 0.2 MB dimensions 571 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 571 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 571 4 allocate phsc 0.0 MB dimensions 571 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 174 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6205.647 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1861.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 278.905 Mflops Seclr4(Backtransform (CPU)) : 0.020 709.139 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.27273 0.36364 0.14286 66 MATRIX SIZE 571 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585345 -6.3286804 -6.3286434 -6.3285915 -6.3285398 -6.3224851 -6.3224697 -6.3219058 -6.3218940 -6.3199164 -6.3199016 -6.3198226 -6.3197892 -6.3117986 -6.3073767 -6.3073688 -3.6636502 -3.6636406 -3.6568299 -2.6866996 -0.8034655 -0.8004586 -0.7974057 -0.4852632 -0.4827853 -0.4816098 -0.4783072 -0.4759263 -0.4750650 -0.4746162 -0.4727885 -0.4721709 -0.4711979 -0.4708301 -0.4699935 -0.4692173 -0.4681591 -0.4671844 -0.4650499 -0.4620339 -0.4606500 -0.4589769 -0.4563874 -0.4560048 -0.4526196 -0.4518189 -0.4507350 -0.4495132 -0.0316401 0.1094083 0.1276910 0.1964087 0.2498177 0.3352803 0.3924272 0.4232668 0.4580273 0.4696136 0.5063866 0.5132161 0.5158268 0.5459627 0.5847979 0.6267689 0.6380870 0.6428186 0.6484387 0.6532436 0.6594962 0.6755341 0.7060574 0.8480742 0.8652615 0.9047036 0.9150548 0.9899588 1.0245310 1.0747682 1.0827979 1.1219143 1.1634530 1.1758376 1.2107171 1.2651362 1.2834979 1.3499592 1.4459237 1.4490490 1.4983887 1.5167715 1.5396820 1.6330152 1.6574961 1.6745157 1.7367407 1.7539887 1.7989954 1.8587683 1.8653852 1.9067768 1.9169235 1.9557381 1.9701685 2.0327842 2.0545488 2.0988836 2.1240833 2.1307727 2.1581138 2.2033001 2.2047508 2.2384993 2.2616372 2.2767477 2.3265455 2.3631723 2.3705888 2.4160725 2.4574683 2.5244880 2.5299385 2.5671566 2.6055713 2.6306409 2.6445311 2.6752741 2.7422470 2.7467811 2.7855958 2.8156337 2.8421443 2.8722792 2.9035167 2.9425831 2.9684595 2.9891943 3.0161924 3.0589764 3.0662212 3.1305873 3.1437291 3.1855095 3.2037348 3.2302658 3.2409617 3.2828981 3.3014208 3.3511938 3.3615297 3.4235239 3.4361976 3.4452446 3.4592391 3.4824949 3.5214538 3.5415792 3.5562583 3.5904365 3.6031703 3.6234773 3.6496211 3.6657907 3.7319944 3.7423917 3.7583802 3.7834714 3.8126331 3.8254321 3.8439933 3.8729430 3.8982457 3.9533438 3.9711801 3.9813846 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 579 allocate HS 2.6 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 579 128 allocate hpanel 0.6 MB dimensions 579 128 allocate spanelus 0.6 MB dimensions 579 128 allocate slen 0.6 MB dimensions 579 128 allocate x2 0.6 MB dimensions 579 128 allocate legendre 7.4 MB dimensions 579 13 128 allocate al,bl (row) 0.2 MB dimensions 579 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 579 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 579 4 allocate phsc 0.0 MB dimensions 579 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3235.076 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1941.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 284.402 Mflops Seclr4(Backtransform (CPU)) : 0.020 733.340 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.27273 0.36364 0.28571 67 MATRIX SIZE 579 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585349 -6.3286842 -6.3286475 -6.3285970 -6.3285511 -6.3224944 -6.3224767 -6.3219262 -6.3219043 -6.3199210 -6.3199041 -6.3198283 -6.3197995 -6.3118093 -6.3073814 -6.3073758 -3.6636517 -3.6636446 -3.6568351 -2.6867033 -0.8034265 -0.8006268 -0.7973925 -0.4853092 -0.4827757 -0.4819163 -0.4776483 -0.4758943 -0.4751780 -0.4751056 -0.4733049 -0.4720012 -0.4714757 -0.4704368 -0.4698336 -0.4695459 -0.4682192 -0.4678545 -0.4652002 -0.4634997 -0.4606140 -0.4585457 -0.4560968 -0.4557148 -0.4526198 -0.4524703 -0.4516637 -0.4488467 -0.0205355 0.0939017 0.1108657 0.2141160 0.2587117 0.3503984 0.3820229 0.4180823 0.4580087 0.4656547 0.5064483 0.5092468 0.5249967 0.5602966 0.5755291 0.6226248 0.6331031 0.6393907 0.6505882 0.6543279 0.6608153 0.6714560 0.7212894 0.8163222 0.8503288 0.8893845 0.9285827 0.9967147 1.0053926 1.0313786 1.1009561 1.1305699 1.1519903 1.2082540 1.2305080 1.3102957 1.3363691 1.3608760 1.4281133 1.4488955 1.4888041 1.5326402 1.5611138 1.5980738 1.6715926 1.6968448 1.7144686 1.7703721 1.7754322 1.8270284 1.8329481 1.8790889 1.9063848 1.9307811 1.9627240 1.9984107 2.0152296 2.0592000 2.1114816 2.1568718 2.1681230 2.1942976 2.2125045 2.2506906 2.2719198 2.2894732 2.3348828 2.3959073 2.4378378 2.4489708 2.4654005 2.5060644 2.5252001 2.5606824 2.6092756 2.6397770 2.6682065 2.6812165 2.7200378 2.7405867 2.7595841 2.8221907 2.8835633 2.9092134 2.9326000 2.9502485 2.9926634 3.0038201 3.0283621 3.0635122 3.1047366 3.1195274 3.1577596 3.1680517 3.1922674 3.2078566 3.2547844 3.2766743 3.2840085 3.3073107 3.3539346 3.4053555 3.4172715 3.4514502 3.4608576 3.4675959 3.5048791 3.5254076 3.5505555 3.5733083 3.5916688 3.6039500 3.6124264 3.6650035 3.6748785 3.6867989 3.7400167 3.7629074 3.7892604 3.8084494 3.8326641 3.9021616 3.9087421 3.9301375 3.9540546 3.9824405 3.9981020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 570 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 570 128 allocate hpanel 0.6 MB dimensions 570 128 allocate spanelus 0.6 MB dimensions 570 128 allocate slen 0.6 MB dimensions 570 128 allocate x2 0.6 MB dimensions 570 128 allocate legendre 7.2 MB dimensions 570 13 128 allocate al,bl (row) 0.2 MB dimensions 570 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 570 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 570 4 allocate phsc 0.0 MB dimensions 570 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 174 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3086.550 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2057.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 271.345 Mflops Seclr4(Backtransform (CPU)) : 0.010 1413.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.27273 0.36364 0.42857 68 MATRIX SIZE 570 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585345 -6.3286750 -6.3286414 -6.3285927 -6.3285513 -6.3224774 -6.3224578 -6.3219104 -6.3219017 -6.3199119 -6.3198969 -6.3198244 -6.3197990 -6.3117939 -6.3073763 -6.3073701 -3.6636482 -3.6636439 -3.6568294 -2.6867019 -0.8033879 -0.8007211 -0.7973499 -0.4850368 -0.4827340 -0.4818519 -0.4770254 -0.4757139 -0.4753347 -0.4749834 -0.4735208 -0.4718205 -0.4712767 -0.4699424 -0.4695859 -0.4694696 -0.4681638 -0.4679046 -0.4656863 -0.4646579 -0.4603821 -0.4579962 -0.4552530 -0.4546977 -0.4531611 -0.4525744 -0.4523500 -0.4483010 -0.0084271 0.0709227 0.1106751 0.2210505 0.2784722 0.3209441 0.4093633 0.4225850 0.4564481 0.4614040 0.4985537 0.5069655 0.5310688 0.5686927 0.5781968 0.6136282 0.6267730 0.6379271 0.6524317 0.6549605 0.6646144 0.6700024 0.7111485 0.8155742 0.8370721 0.8931578 0.9513033 0.9653705 1.0048242 1.0203689 1.0764661 1.1059444 1.1759215 1.2444228 1.2797095 1.3138163 1.3293324 1.4101613 1.4559126 1.4709989 1.4805258 1.4972589 1.5587206 1.5996583 1.6552618 1.6955462 1.7202177 1.7338916 1.7937975 1.8003822 1.8262974 1.8740032 1.9021737 1.9148300 1.9407101 1.9720627 1.9865946 2.0169761 2.0752911 2.1532238 2.1897854 2.2244119 2.2533959 2.2571518 2.3198063 2.3410314 2.3611442 2.3730965 2.3991929 2.4515515 2.4630052 2.4784495 2.5246799 2.5563584 2.5958244 2.6222026 2.6372248 2.7067157 2.7815769 2.7858558 2.8202676 2.8472468 2.8531912 2.9141562 2.9433992 2.9751455 3.0103908 3.0378697 3.0502559 3.0656957 3.0872306 3.1092712 3.1638812 3.1791264 3.2146391 3.2210543 3.2262978 3.2538952 3.2781138 3.3054424 3.3421121 3.3663256 3.3874533 3.4087842 3.4225130 3.4549309 3.4575834 3.4896381 3.5051604 3.5463095 3.5674531 3.5739769 3.6548820 3.6583580 3.6938866 3.7381638 3.7713955 3.7977186 3.8038487 3.8261982 3.8535825 3.8599362 3.8939262 3.9078230 3.9271495 3.9904421 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 572 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 572 128 allocate hpanel 0.6 MB dimensions 572 128 allocate spanelus 0.6 MB dimensions 572 128 allocate slen 0.6 MB dimensions 572 128 allocate x2 0.6 MB dimensions 572 128 allocate legendre 7.3 MB dimensions 572 13 128 allocate al,bl (row) 0.2 MB dimensions 572 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 572 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 572 4 allocate phsc 0.0 MB dimensions 572 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 173 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6238.308 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2079.436 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 283.559 Mflops Seclr4(Backtransform (CPU)) : 0.020 707.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.27273 0.45455 0.00000 69 MATRIX SIZE 572 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585369 -6.3286856 -6.3286488 -6.3285799 -6.3285486 -6.3224921 -6.3224842 -6.3218966 -6.3218893 -6.3199192 -6.3199121 -6.3198062 -6.3197990 -6.3118003 -6.3073838 -6.3073683 -3.6636514 -3.6636415 -3.6568288 -2.6866537 -0.8061309 -0.7999818 -0.7971322 -0.4844630 -0.4835571 -0.4817204 -0.4794405 -0.4745375 -0.4744400 -0.4730887 -0.4726919 -0.4717591 -0.4716268 -0.4707186 -0.4703275 -0.4698306 -0.4696936 -0.4677796 -0.4650705 -0.4618682 -0.4602713 -0.4586200 -0.4567800 -0.4560169 -0.4529942 -0.4514031 -0.4505965 -0.4498756 0.0079248 0.0587661 0.1672136 0.1842206 0.2361798 0.3284864 0.3922352 0.4187861 0.4641014 0.4778633 0.4856732 0.5120236 0.5184153 0.5450998 0.5748087 0.6245405 0.6401424 0.6430150 0.6450261 0.6531094 0.6604085 0.6613371 0.6859320 0.8648085 0.8821800 0.9146132 0.9481806 0.9813478 1.0037793 1.0788994 1.0935609 1.1535176 1.1550204 1.1766830 1.2312698 1.2341425 1.3559515 1.3561690 1.4313595 1.4355691 1.4593855 1.5490016 1.5933773 1.6123708 1.6567291 1.6946576 1.7212121 1.7397145 1.7816292 1.8242952 1.8834530 1.9185012 1.9353422 1.9369545 1.9833274 2.0006195 2.0621000 2.0910727 2.1005648 2.1423359 2.1480537 2.1944788 2.2175564 2.2435477 2.2915447 2.2959393 2.3308769 2.3559184 2.3771789 2.4230028 2.4308092 2.4711301 2.4961394 2.5222823 2.5339134 2.5579226 2.5852719 2.6668743 2.7126776 2.7464474 2.7767791 2.7811829 2.8268639 2.8721038 2.8966895 2.9662353 3.0054136 3.0270782 3.0671478 3.1121023 3.1145849 3.1444423 3.1595691 3.1836851 3.2064048 3.2159943 3.2686227 3.2752461 3.3052876 3.3159778 3.3619823 3.3845112 3.4261330 3.4431269 3.4702650 3.4932368 3.4994777 3.5658016 3.5857878 3.6243867 3.6867471 3.7124303 3.7211083 3.7312993 3.7571028 3.7883181 3.8032049 3.8454566 3.8583844 3.8727784 3.8943029 3.9094529 3.9148215 3.9478503 3.9685808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 572 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 572 128 allocate hpanel 0.6 MB dimensions 572 128 allocate spanelus 0.6 MB dimensions 572 128 allocate slen 0.6 MB dimensions 572 128 allocate x2 0.6 MB dimensions 572 128 allocate legendre 7.3 MB dimensions 572 13 128 allocate al,bl (row) 0.2 MB dimensions 572 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 572 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 572 4 allocate phsc 0.0 MB dimensions 572 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 173 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3119.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2079.436 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 283.559 Mflops Seclr4(Backtransform (CPU)) : 0.020 707.535 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.27273 0.45455 0.14286 70 MATRIX SIZE 572 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585369 -6.3286838 -6.3286450 -6.3285858 -6.3285482 -6.3224905 -6.3224782 -6.3219010 -6.3218929 -6.3199186 -6.3199076 -6.3198113 -6.3197981 -6.3117984 -6.3073830 -6.3073698 -3.6636500 -3.6636421 -3.6568293 -2.6866541 -0.8061110 -0.8000409 -0.7971144 -0.4844555 -0.4834830 -0.4817131 -0.4789477 -0.4745755 -0.4742324 -0.4731612 -0.4725307 -0.4717681 -0.4715370 -0.4710178 -0.4705038 -0.4700822 -0.4693975 -0.4683954 -0.4649860 -0.4619943 -0.4605244 -0.4582940 -0.4568510 -0.4559002 -0.4529265 -0.4516446 -0.4509046 -0.4495457 0.0114124 0.0606454 0.1420921 0.2105941 0.2277718 0.3378051 0.3966497 0.4084394 0.4629474 0.4724311 0.4918475 0.5162067 0.5171830 0.5478886 0.5701626 0.6227651 0.6394671 0.6414182 0.6463830 0.6534657 0.6600157 0.6627515 0.6922642 0.8608000 0.8794001 0.8840049 0.9294015 0.9883170 1.0521267 1.0686278 1.0862237 1.0998910 1.1898913 1.2103384 1.2260382 1.2693713 1.3050599 1.3850405 1.4264917 1.4532710 1.5048109 1.5583286 1.5763508 1.5958028 1.6548748 1.6715429 1.7045380 1.7387046 1.8046460 1.8236439 1.8488386 1.9120983 1.9360047 1.9472828 1.9708047 2.0068699 2.0302541 2.0637157 2.1216688 2.1300270 2.1613379 2.1716717 2.1963100 2.2437288 2.2857451 2.3029544 2.3245784 2.3611340 2.4001827 2.4326493 2.4486189 2.4625465 2.4903788 2.5101289 2.5928830 2.6204832 2.6257577 2.6679062 2.6996048 2.7183746 2.7420071 2.8371283 2.8742012 2.8793580 2.9022778 2.9408579 2.9737189 3.0039552 3.0388933 3.0746983 3.0867356 3.1342021 3.1705036 3.1942925 3.2093478 3.2369094 3.2644227 3.3128646 3.3343411 3.3488075 3.3655498 3.3872678 3.4131735 3.4201427 3.4620073 3.4987114 3.5269791 3.5447527 3.5936033 3.6011980 3.6168857 3.6413522 3.7032955 3.7159546 3.7272181 3.7679188 3.8131321 3.8341826 3.8407933 3.8618715 3.8769796 3.9163911 3.9264071 3.9533624 3.9947259 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 575 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 575 128 allocate hpanel 0.6 MB dimensions 575 128 allocate spanelus 0.6 MB dimensions 575 128 allocate slen 0.6 MB dimensions 575 128 allocate x2 0.6 MB dimensions 575 128 allocate legendre 7.3 MB dimensions 575 13 128 allocate al,bl (row) 0.2 MB dimensions 575 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 575 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 575 4 allocate phsc 0.0 MB dimensions 575 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 174 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6336.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2112.326 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 284.808 Mflops Seclr4(Backtransform (CPU)) : 0.030 479.406 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.27273 0.45455 0.28571 71 MATRIX SIZE 575 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585371 -6.3286912 -6.3286455 -6.3285852 -6.3285410 -6.3224870 -6.3224770 -6.3219136 -6.3219059 -6.3199284 -6.3199084 -6.3198132 -6.3197936 -6.3118043 -6.3073800 -6.3073734 -3.6636503 -3.6636436 -3.6568326 -2.6866554 -0.8060514 -0.8001829 -0.7970892 -0.4844696 -0.4834756 -0.4817911 -0.4778587 -0.4744284 -0.4740265 -0.4733692 -0.4722037 -0.4718815 -0.4715426 -0.4712124 -0.4710157 -0.4701022 -0.4696102 -0.4690206 -0.4652588 -0.4635357 -0.4605930 -0.4573693 -0.4564526 -0.4557237 -0.4529335 -0.4523226 -0.4517233 -0.4489969 0.0201091 0.0655075 0.1167615 0.2004001 0.2537020 0.3497778 0.3882165 0.4075316 0.4606154 0.4699209 0.4983825 0.5109485 0.5193210 0.5548348 0.5684912 0.6169555 0.6352919 0.6395766 0.6482092 0.6532798 0.6617198 0.6646852 0.7074948 0.8192999 0.8408453 0.8925184 0.9390291 0.9893844 1.0464311 1.0478005 1.0834513 1.1153824 1.2087613 1.2237070 1.2388184 1.3176860 1.3347059 1.3547345 1.4574695 1.5039685 1.5331144 1.5388074 1.5707758 1.5813414 1.6373574 1.6674240 1.7034742 1.7376854 1.7554864 1.8005072 1.8483356 1.8774497 1.8996172 1.9296940 1.9744972 1.9959722 2.0180041 2.0447397 2.1055554 2.1167579 2.1545713 2.1694435 2.2209550 2.2410639 2.2556645 2.2941265 2.3315208 2.3579558 2.4157954 2.4218333 2.4946012 2.5123595 2.5348351 2.5543714 2.5872902 2.6087322 2.6622448 2.6951267 2.7244506 2.7740753 2.8013814 2.8090575 2.8736531 2.8992912 2.9101806 2.9333600 2.9698200 2.9888226 3.0131557 3.0628857 3.0832520 3.1277569 3.1450660 3.1920823 3.1990790 3.2262956 3.2610978 3.2915721 3.3206586 3.3448440 3.3562691 3.3884149 3.4177791 3.4366671 3.4564658 3.4912111 3.5187357 3.5253611 3.5605281 3.5860679 3.6076005 3.6198240 3.6287075 3.6686471 3.7135155 3.7449346 3.7639249 3.7884267 3.8196291 3.8639352 3.8792999 3.8923173 3.9428817 3.9560184 3.9709162 3.9903330 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 572 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 572 128 allocate hpanel 0.6 MB dimensions 572 128 allocate spanelus 0.6 MB dimensions 572 128 allocate slen 0.6 MB dimensions 572 128 allocate x2 0.6 MB dimensions 572 128 allocate legendre 7.3 MB dimensions 572 13 128 allocate al,bl (row) 0.2 MB dimensions 572 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 572 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 572 4 allocate phsc 0.0 MB dimensions 572 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 173 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6238.308 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1871.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 280.373 Mflops Seclr4(Backtransform (CPU)) : 0.010 1415.071 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.27273 0.45455 0.42857 72 MATRIX SIZE 572 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585370 -6.3286912 -6.3286527 -6.3285829 -6.3285403 -6.3224799 -6.3224684 -6.3219120 -6.3218969 -6.3199307 -6.3199163 -6.3198109 -6.3197953 -6.3117996 -6.3073844 -6.3073745 -3.6636508 -3.6636441 -3.6568293 -2.6866556 -0.8060144 -0.8002731 -0.7970612 -0.4843118 -0.4834028 -0.4817943 -0.4769848 -0.4742525 -0.4739923 -0.4734356 -0.4721956 -0.4717742 -0.4717105 -0.4714061 -0.4708327 -0.4702797 -0.4696928 -0.4690750 -0.4656665 -0.4651132 -0.4604264 -0.4565098 -0.4553515 -0.4552032 -0.4536498 -0.4527183 -0.4525612 -0.4486412 0.0284265 0.0703606 0.1012129 0.1853252 0.2833278 0.3441534 0.3809000 0.4153753 0.4587975 0.4718055 0.5025123 0.5039597 0.5154396 0.5593227 0.5809293 0.6101897 0.6282470 0.6388595 0.6497971 0.6524897 0.6652942 0.6664199 0.7127141 0.7854696 0.8364553 0.8928655 0.9407606 0.9694451 1.0425540 1.0599576 1.0706378 1.1293608 1.2002653 1.2313544 1.2612019 1.3365775 1.3741073 1.3900349 1.4667980 1.4840783 1.5197782 1.5547685 1.5899731 1.5965240 1.6300259 1.6721136 1.6905613 1.7140254 1.7434480 1.7558618 1.8279668 1.8675017 1.8809373 1.9425690 1.9525800 1.9877616 1.9983102 2.0097031 2.0662702 2.1209219 2.1470857 2.1769470 2.2310425 2.2627479 2.2782673 2.3359084 2.3478189 2.3692903 2.4154189 2.4351579 2.4471200 2.4871603 2.5126602 2.5573711 2.6190391 2.6485569 2.6739955 2.7508322 2.7668926 2.8052864 2.8122118 2.8497014 2.8592269 2.8945582 2.9160266 2.9479158 2.9874996 3.0086080 3.0379700 3.0504329 3.1038930 3.1108155 3.1333543 3.1636573 3.1940346 3.2158546 3.2350723 3.2609786 3.2686523 3.3133538 3.3501791 3.3639287 3.3845419 3.4100626 3.4331424 3.4587009 3.4762788 3.5288199 3.5438337 3.5989565 3.6270201 3.6331030 3.6530850 3.6960605 3.7209852 3.7321356 3.7700811 3.7724700 3.7932953 3.8317453 3.8718635 3.8798019 3.9107574 3.9416223 3.9647060 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 568 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 568 128 allocate hpanel 0.6 MB dimensions 568 128 allocate spanelus 0.6 MB dimensions 568 128 allocate slen 0.6 MB dimensions 568 128 allocate x2 0.6 MB dimensions 568 128 allocate legendre 7.2 MB dimensions 568 13 128 allocate al,bl (row) 0.2 MB dimensions 568 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 568 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 568 4 allocate phsc 0.0 MB dimensions 568 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3054.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2290.630 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 274.532 Mflops Seclr4(Backtransform (CPU)) : 0.020 705.740 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.36364 0.36364 0.00000 73 MATRIX SIZE 568 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.3585384 -6.3286780 -6.3286538 -6.3285681 -6.3285423 -6.3224878 -6.3224860 -6.3218937 -6.3218850 -6.3199188 -6.3199161 -6.3197999 -6.3197952 -6.3117989 -6.3073725 -6.3073675 -3.6636522 -3.6636445 -3.6568274 -2.6866229 -0.8029165 -0.8012492 -0.7996788 -0.4850218 -0.4830516 -0.4824339 -0.4799693 -0.4757287 -0.4741982 -0.4734850 -0.4723554 -0.4721695 -0.4714103 -0.4704426 -0.4698801 -0.4697890 -0.4695396 -0.4667240 -0.4648407 -0.4610276 -0.4604417 -0.4587828 -0.4568107 -0.4564008 -0.4536355 -0.4514151 -0.4504572 -0.4496761 -0.0012855 0.1213127 0.1417845 0.1748843 0.2377809 0.2956345 0.3951972 0.4515632 0.4528924 0.4667782 0.4742186 0.5124083 0.5147809 0.5339822 0.5696066 0.6317518 0.6340654 0.6415591 0.6445794 0.6461116 0.6570365 0.6571324 0.6832459 0.8768332 0.9072676 0.9337524 0.9429657 0.9499063 1.0304014 1.0877288 1.1060824 1.1360942 1.2014433 1.2032861 1.2511550 1.2694156 1.3244342 1.3246542 1.3962057 1.4905103 1.4941415 1.4984898 1.5515299 1.6386238 1.6768374 1.6840643 1.7040398 1.7288046 1.7563656 1.8402311 1.8618080 1.8806447 1.9275933 1.9516621 2.0068595 2.0208608 2.0393380 2.0571159 2.1227256 2.1332448 2.1399780 2.1525487 2.2638207 2.2648758 2.2678620 2.2725843 2.3408882 2.3727470 2.3851236 2.3994810 2.4288778 2.4309316 2.4579006 2.5176731 2.5959815 2.6236376 2.6295022 2.6501928 2.6653475 2.6972877 2.7494757 2.7911171 2.8272897 2.8729309 2.9069246 2.9187715 2.9373789 2.9707310 3.0204949 3.1097694 3.1526931 3.1731944 3.1977700 3.2147974 3.2564283 3.2876434 3.3255080 3.3346509 3.3432584 3.3566984 3.4158070 3.4352805 3.4367718 3.4604885 3.5177134 3.5314930 3.5530924 3.5539712 3.5570797 3.6019780 3.6282247 3.6282617 3.6765237 3.6925079 3.6956257 3.7463467 3.7534618 3.8011538 3.8027169 3.8195595 3.8574380 3.8809826 3.8883280 3.9069017 3.9330000 3.9958279 3.9968367 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 578 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 578 128 allocate hpanel 0.6 MB dimensions 578 128 allocate spanelus 0.6 MB dimensions 578 128 allocate slen 0.6 MB dimensions 578 128 allocate x2 0.6 MB dimensions 578 128 allocate legendre 7.3 MB dimensions 578 13 128 allocate al,bl (row) 0.2 MB dimensions 578 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 578 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 578 4 allocate phsc 0.0 MB dimensions 578 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 173 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6436.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1931.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 378.629 Mflops Seclr4(Backtransform (CPU)) : 0.030 481.638 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.36364 0.36364 0.14286 74 MATRIX SIZE 578 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585388 -6.3286978 -6.3286664 -6.3285789 -6.3285467 -6.3224902 -6.3224848 -6.3219069 -6.3218977 -6.3199336 -6.3199251 -6.3198075 -6.3197987 -6.3118025 -6.3073835 -6.3073772 -3.6636544 -3.6636466 -3.6568311 -2.6866257 -0.8029049 -0.8012532 -0.7997548 -0.4850978 -0.4831599 -0.4825088 -0.4795218 -0.4756888 -0.4741567 -0.4738100 -0.4722269 -0.4722069 -0.4713321 -0.4711196 -0.4702961 -0.4700823 -0.4694038 -0.4676974 -0.4646590 -0.4620191 -0.4604256 -0.4584065 -0.4569673 -0.4563468 -0.4535534 -0.4517615 -0.4508090 -0.4494923 0.0021645 0.1185986 0.1310327 0.1818710 0.2425120 0.3072309 0.3935514 0.4066881 0.4661430 0.4727181 0.4938588 0.5119591 0.5150022 0.5367228 0.5642729 0.6306283 0.6324492 0.6431401 0.6448656 0.6467499 0.6563578 0.6582351 0.6860022 0.8587283 0.8913260 0.9122409 0.9381969 0.9735785 1.0483489 1.0903459 1.0961727 1.1424530 1.1914947 1.2119814 1.2431986 1.2626205 1.3470467 1.3688757 1.4147877 1.4691964 1.4970378 1.5275003 1.5443876 1.6080817 1.6600855 1.6738067 1.7065668 1.7164591 1.8097164 1.8508560 1.8643648 1.8771126 1.8902813 1.9730149 1.9801474 1.9803136 2.0053831 2.0413037 2.0716089 2.1091068 2.1784351 2.1962373 2.2126064 2.2551307 2.2631388 2.2956243 2.3316757 2.3805700 2.3861499 2.4273103 2.4398720 2.4760883 2.5037680 2.5200345 2.5695592 2.6299776 2.6324635 2.6581509 2.7222808 2.7494946 2.7519259 2.8124324 2.8137352 2.8515521 2.9103868 2.9218022 2.9669316 2.9726758 3.0270681 3.0609678 3.0706520 3.1430081 3.1839987 3.2137132 3.2343259 3.2843112 3.3141066 3.3173960 3.3680054 3.4141754 3.4179119 3.4307506 3.4551881 3.4585856 3.4912124 3.5000196 3.5358981 3.5557562 3.5886090 3.5920517 3.6075442 3.6402170 3.6453844 3.6761950 3.6998481 3.7161364 3.7358492 3.7736585 3.7936886 3.8283409 3.8556918 3.8692711 3.8703373 3.9167096 3.9498296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 576 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 576 128 allocate hpanel 0.6 MB dimensions 576 128 allocate spanelus 0.6 MB dimensions 576 128 allocate slen 0.6 MB dimensions 576 128 allocate x2 0.6 MB dimensions 576 128 allocate legendre 7.3 MB dimensions 576 13 128 allocate al,bl (row) 0.2 MB dimensions 576 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 576 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 576 4 allocate phsc 0.0 MB dimensions 576 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 174 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6370.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1911.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 566.231 Mflops Seclr4(Backtransform (CPU)) : 0.030 481.075 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.36364 0.36364 0.28571 75 MATRIX SIZE 576 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585388 -6.3286895 -6.3286638 -6.3285855 -6.3285396 -6.3224926 -6.3224779 -6.3219045 -6.3218973 -6.3199304 -6.3199189 -6.3198095 -6.3197973 -6.3118024 -6.3073843 -6.3073760 -3.6636506 -3.6636472 -3.6568305 -2.6866257 -0.8028606 -0.8011980 -0.7998663 -0.4850644 -0.4832044 -0.4823401 -0.4783658 -0.4756287 -0.4741423 -0.4739316 -0.4722724 -0.4717601 -0.4714694 -0.4711836 -0.4706452 -0.4699834 -0.4691257 -0.4685914 -0.4648812 -0.4637432 -0.4603343 -0.4575630 -0.4561981 -0.4560732 -0.4533295 -0.4525542 -0.4514501 -0.4490192 0.0111632 0.1097917 0.1131063 0.2000660 0.2527056 0.3199311 0.3675632 0.4002176 0.4647428 0.4695784 0.5112413 0.5118780 0.5218329 0.5434153 0.5578968 0.6254544 0.6281008 0.6422082 0.6476911 0.6495435 0.6564322 0.6618540 0.6966261 0.8067327 0.8572506 0.9367986 0.9571537 0.9798095 0.9904055 1.0909160 1.1346719 1.1557348 1.1730689 1.1968708 1.2764292 1.3106210 1.3793697 1.3914301 1.4443659 1.4542682 1.4882799 1.5218330 1.5760589 1.5930731 1.6705538 1.6723795 1.7088935 1.7345910 1.7982783 1.8259936 1.8308987 1.8569321 1.8731184 1.8976290 1.9363251 1.9415995 1.9977303 2.0230720 2.0797690 2.1233389 2.1269247 2.1834505 2.1914273 2.2452264 2.2610177 2.3521018 2.3624326 2.3840257 2.4051765 2.4370392 2.4569683 2.4902896 2.5221248 2.5872125 2.5920512 2.6467571 2.6690262 2.7131360 2.7230280 2.7687828 2.8204750 2.8291839 2.8505856 2.8713051 2.8920788 2.9437001 2.9837347 2.9840561 3.0174725 3.0641959 3.0691925 3.0849943 3.1137356 3.1425332 3.1652986 3.2808037 3.3063097 3.3129307 3.3269470 3.3659237 3.3726786 3.3988249 3.4301433 3.4451050 3.4595309 3.5022063 3.5173628 3.5592295 3.5655486 3.5737117 3.6165315 3.6223654 3.6495857 3.6780194 3.6841594 3.7074608 3.7747439 3.7890032 3.8028917 3.8090083 3.8694329 3.9000040 3.9269917 3.9440129 3.9775751 3.9783678 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 575 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 575 128 allocate hpanel 0.6 MB dimensions 575 128 allocate spanelus 0.6 MB dimensions 575 128 allocate slen 0.6 MB dimensions 575 128 allocate x2 0.6 MB dimensions 575 128 allocate legendre 7.3 MB dimensions 575 13 128 allocate al,bl (row) 0.2 MB dimensions 575 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 575 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 575 4 allocate phsc 0.0 MB dimensions 575 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 174 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6336.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1901.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 284.808 Mflops Seclr4(Backtransform (CPU)) : 0.020 719.109 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 0.36364 0.36364 0.42857 76 MATRIX SIZE 575 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585387 -6.3286959 -6.3286604 -6.3285922 -6.3285430 -6.3224827 -6.3224632 -6.3219135 -6.3218961 -6.3199285 -6.3199196 -6.3198141 -6.3197985 -6.3117963 -6.3073864 -6.3073785 -3.6636508 -3.6636474 -3.6568274 -2.6866265 -0.8028244 -0.8011681 -0.7999633 -0.4849644 -0.4831887 -0.4821122 -0.4770819 -0.4754316 -0.4743168 -0.4739927 -0.4726466 -0.4714644 -0.4714048 -0.4712725 -0.4707785 -0.4701588 -0.4689996 -0.4688428 -0.4656742 -0.4656249 -0.4604180 -0.4566588 -0.4553933 -0.4544870 -0.4535089 -0.4532122 -0.4528371 -0.4485796 0.0205620 0.0927844 0.1091591 0.2230964 0.2605272 0.2961805 0.3737597 0.4009377 0.4635711 0.4684795 0.5108177 0.5120373 0.5301798 0.5496184 0.5585110 0.6138449 0.6249109 0.6416533 0.6483751 0.6507756 0.6573203 0.6642094 0.7004807 0.8004262 0.8334968 0.9260081 0.9377009 0.9764885 1.0212966 1.0815388 1.1011557 1.1550753 1.2126478 1.2227465 1.3036021 1.3232114 1.3796743 1.3864378 1.4572200 1.4713851 1.4879722 1.5225901 1.6101228 1.6251047 1.6578960 1.6658890 1.7542933 1.7654809 1.7658993 1.7868599 1.7953790 1.8135990 1.8375780 1.8577301 1.9059371 1.9384653 1.9391142 1.9655184 2.1046937 2.1138160 2.1635343 2.2132514 2.2176381 2.2513079 2.2973014 2.3083131 2.3325546 2.3540122 2.4124869 2.4689856 2.4935398 2.5068691 2.5205395 2.5811342 2.6479475 2.6974895 2.7002633 2.7070021 2.7560790 2.7713288 2.8308057 2.8348136 2.8623497 2.9247180 2.9481281 2.9561040 2.9774834 2.9954755 3.0451817 3.0603681 3.0767101 3.0874749 3.1233708 3.1498094 3.1556512 3.2132180 3.2340999 3.2521089 3.2758093 3.2862946 3.3009560 3.3688076 3.3827960 3.4122265 3.4303127 3.4343607 3.4823880 3.5271560 3.5477953 3.5911649 3.6022276 3.6355619 3.6683776 3.7193529 3.7482874 3.7649128 3.8000557 3.8257492 3.8323822 3.9108729 3.9116344 3.9210294 3.9254210 3.9377499 3.9811061 3.9849809 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 578 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 578 128 allocate hpanel 0.6 MB dimensions 578 128 allocate spanelus 0.6 MB dimensions 578 128 allocate slen 0.6 MB dimensions 578 128 allocate x2 0.6 MB dimensions 578 128 allocate legendre 7.3 MB dimensions 578 13 128 allocate al,bl (row) 0.2 MB dimensions 578 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 578 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 578 4 allocate phsc 0.0 MB dimensions 578 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6436.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1755.460 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 286.075 Mflops Seclr4(Backtransform (CPU)) : 0.020 730.809 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.36364 0.45455 0.00000 77 MATRIX SIZE 578 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585412 -6.3286969 -6.3286688 -6.3285757 -6.3285468 -6.3225015 -6.3224942 -6.3218981 -6.3218912 -6.3199363 -6.3199257 -6.3198072 -6.3197958 -6.3118066 -6.3073918 -6.3073723 -3.6636566 -3.6636473 -3.6568295 -2.6865798 -0.8047519 -0.8013520 -0.7992671 -0.4846383 -0.4839292 -0.4829001 -0.4808554 -0.4750323 -0.4739889 -0.4738641 -0.4724093 -0.4717038 -0.4715773 -0.4708221 -0.4706314 -0.4698755 -0.4690927 -0.4678739 -0.4641173 -0.4610806 -0.4603051 -0.4587185 -0.4576560 -0.4565939 -0.4543267 -0.4510841 -0.4506991 -0.4497289 0.0396284 0.0846478 0.1486017 0.1918962 0.2271030 0.2729872 0.4001935 0.4319607 0.4468047 0.4800473 0.4820056 0.5074354 0.5152583 0.5356793 0.5544753 0.6264850 0.6330615 0.6348067 0.6434920 0.6474056 0.6513740 0.6563467 0.6786179 0.8905573 0.9011397 0.9325698 0.9361493 0.9602665 1.0173883 1.1066879 1.1337666 1.1490631 1.1757905 1.2396805 1.2752362 1.3123930 1.3215888 1.3615335 1.4395764 1.4668316 1.5063616 1.5115645 1.5874798 1.6134030 1.6232199 1.6343045 1.7011632 1.7160011 1.7697198 1.7895350 1.8310361 1.8887902 1.9011548 1.9676240 1.9760497 1.9765380 2.0084195 2.0524002 2.1060158 2.1442799 2.2024483 2.2105324 2.2533010 2.2534446 2.3132792 2.3200916 2.3232549 2.3606830 2.3664495 2.4352070 2.4355578 2.4652502 2.4678051 2.5073213 2.5128646 2.5278020 2.6139708 2.6203074 2.6361203 2.6633051 2.6778644 2.7120304 2.7806322 2.8616341 2.9651573 2.9655021 2.9757125 3.0351861 3.0745282 3.0936387 3.1708919 3.2157270 3.2372046 3.2418448 3.2620110 3.2876696 3.3026284 3.3346487 3.3599260 3.3658421 3.4055047 3.4069883 3.4684882 3.4870799 3.5264805 3.5359803 3.5539947 3.6131911 3.6191162 3.6299024 3.6521945 3.6635426 3.6976137 3.7129944 3.7229040 3.7472228 3.7754162 3.7792350 3.7992443 3.8141509 3.8329096 3.8631755 3.8934428 3.9153524 3.9275070 3.9548310 3.9641077 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 575 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 575 128 allocate hpanel 0.6 MB dimensions 575 128 allocate spanelus 0.6 MB dimensions 575 128 allocate slen 0.6 MB dimensions 575 128 allocate x2 0.6 MB dimensions 575 128 allocate legendre 7.3 MB dimensions 575 13 128 allocate al,bl (row) 0.2 MB dimensions 575 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 575 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 575 4 allocate phsc 0.0 MB dimensions 575 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6336.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1901.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 272.558 Mflops Seclr4(Backtransform (CPU)) : 0.020 723.242 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.36364 0.45455 0.14286 78 MATRIX SIZE 575 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585411 -6.3286923 -6.3286667 -6.3285741 -6.3285425 -6.3224936 -6.3224880 -6.3219001 -6.3218941 -6.3199343 -6.3199203 -6.3198063 -6.3197918 -6.3118007 -6.3073870 -6.3073714 -3.6636536 -3.6636465 -3.6568295 -2.6865804 -0.8047233 -0.8013296 -0.7993219 -0.4846263 -0.4838667 -0.4828390 -0.4802397 -0.4749550 -0.4738635 -0.4736150 -0.4725775 -0.4716043 -0.4713525 -0.4710408 -0.4703534 -0.4703302 -0.4692783 -0.4683813 -0.4640878 -0.4617424 -0.4602728 -0.4581800 -0.4573311 -0.4564177 -0.4541150 -0.4512463 -0.4508533 -0.4494183 0.0420769 0.0854140 0.1373894 0.2018978 0.2275056 0.2833311 0.3748491 0.4297790 0.4615547 0.4737628 0.4909818 0.5105665 0.5158968 0.5355734 0.5503660 0.6260716 0.6331648 0.6370174 0.6439661 0.6472774 0.6514943 0.6559761 0.6799526 0.8684489 0.9001713 0.9108455 0.9290474 0.9882805 1.0351634 1.0676652 1.1449535 1.1579578 1.1901117 1.2326933 1.2931165 1.3022212 1.3316481 1.3935233 1.4372612 1.4831803 1.5123375 1.5308383 1.5723725 1.5961999 1.6218396 1.6306029 1.6755246 1.7073909 1.7802844 1.8091077 1.8551090 1.8810704 1.9013392 1.9332527 1.9565721 1.9820184 2.0072548 2.0237709 2.0584091 2.1379095 2.1685637 2.1923571 2.2341934 2.2530033 2.2633504 2.3225009 2.3602329 2.3726914 2.3911844 2.4160810 2.4573166 2.4821156 2.4969334 2.5043491 2.5403850 2.5877571 2.6248466 2.6488654 2.6605232 2.7179857 2.7392358 2.7463723 2.8062570 2.8432158 2.9148664 2.9396528 2.9794797 3.0119877 3.0400333 3.0768893 3.1163121 3.1532811 3.1737311 3.2282813 3.2525122 3.3015456 3.3227003 3.3379781 3.3681550 3.3929074 3.4080191 3.4363060 3.4696589 3.4855950 3.5111026 3.5317525 3.5499809 3.5932485 3.6068856 3.6121121 3.6289526 3.6508550 3.6730099 3.6946844 3.7195506 3.7442230 3.7642267 3.7836465 3.7997935 3.8333949 3.8573524 3.8921389 3.9069708 3.9370142 3.9521920 3.9604078 3.9820921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 578 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 578 128 allocate hpanel 0.6 MB dimensions 578 128 allocate spanelus 0.6 MB dimensions 578 128 allocate slen 0.6 MB dimensions 578 128 allocate x2 0.6 MB dimensions 578 128 allocate legendre 7.3 MB dimensions 578 13 128 allocate al,bl (row) 0.2 MB dimensions 578 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 578 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 578 4 allocate phsc 0.0 MB dimensions 578 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 173 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3218.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1931.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 289.289 Mflops Seclr4(Backtransform (CPU)) : 0.020 722.457 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.36364 0.45455 0.28571 79 MATRIX SIZE 578 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585412 -6.3286969 -6.3286708 -6.3285847 -6.3285423 -6.3224927 -6.3224872 -6.3219027 -6.3218955 -6.3199380 -6.3199282 -6.3198102 -6.3197972 -6.3118037 -6.3073857 -6.3073823 -3.6636536 -3.6636516 -3.6568293 -2.6865816 -0.8046715 -0.8012982 -0.7994282 -0.4845297 -0.4839063 -0.4825472 -0.4785897 -0.4747930 -0.4736523 -0.4732005 -0.4730157 -0.4718847 -0.4713899 -0.4712383 -0.4708947 -0.4701798 -0.4699913 -0.4692304 -0.4647288 -0.4640140 -0.4602834 -0.4569330 -0.4564756 -0.4561972 -0.4539625 -0.4521924 -0.4516965 -0.4491073 0.0481919 0.0867843 0.1202051 0.2103491 0.2413317 0.3016437 0.3416434 0.4114118 0.4693147 0.4770214 0.5010387 0.5153390 0.5199877 0.5369382 0.5478304 0.6220271 0.6291980 0.6432237 0.6452830 0.6486414 0.6532002 0.6559510 0.6847229 0.8202035 0.8614905 0.9115477 0.9685234 0.9753494 1.0140222 1.0888699 1.1480092 1.1672643 1.2017554 1.2500983 1.2925189 1.3111637 1.3774807 1.3888201 1.4681292 1.5022945 1.5116335 1.5363481 1.5761639 1.6089267 1.6176195 1.6393442 1.6788805 1.7005449 1.7923068 1.8038552 1.8303311 1.8489699 1.8728164 1.8916667 1.8951216 1.9730381 1.9789806 2.0387510 2.0651917 2.0710300 2.1073997 2.1374334 2.1973940 2.2353326 2.2748778 2.3451910 2.3502047 2.3783644 2.4152596 2.4358091 2.4737871 2.5035445 2.5544840 2.5947843 2.5995265 2.6312897 2.7009254 2.7076953 2.7293450 2.7804993 2.7942507 2.8303499 2.8423889 2.8863126 2.9059023 2.9119309 2.9308829 2.9561800 2.9785330 3.0158416 3.0722948 3.0845077 3.1110450 3.1540062 3.2134299 3.2577625 3.2815101 3.3175585 3.3447514 3.3696451 3.3847239 3.4058875 3.4594656 3.4670360 3.4890336 3.4944903 3.5299415 3.5384973 3.5630771 3.5955456 3.6397234 3.6544975 3.6825039 3.7184644 3.7490588 3.7626351 3.8008434 3.8162194 3.8383270 3.8805888 3.8935726 3.9145806 3.9219198 3.9430233 3.9696988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 576 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 576 128 allocate hpanel 0.6 MB dimensions 576 128 allocate spanelus 0.6 MB dimensions 576 128 allocate slen 0.6 MB dimensions 576 128 allocate x2 0.6 MB dimensions 576 128 allocate legendre 7.3 MB dimensions 576 13 128 allocate al,bl (row) 0.2 MB dimensions 576 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 576 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 576 4 allocate phsc 0.0 MB dimensions 576 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 172 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6370.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2388.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 273.983 Mflops Seclr4(Backtransform (CPU)) : 0.020 713.318 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.36364 0.45455 0.42857 80 MATRIX SIZE 576 WEIGHT=16.00 PGR: EIGENVALUES ARE: -6.3585412 -6.3286988 -6.3286623 -6.3285840 -6.3285336 -6.3224760 -6.3224712 -6.3219130 -6.3219040 -6.3199317 -6.3199276 -6.3198021 -6.3197977 -6.3117960 -6.3073833 -6.3073739 -3.6636520 -3.6636508 -3.6568293 -2.6865805 -0.8046126 -0.8012608 -0.7995105 -0.4846389 -0.4840285 -0.4821372 -0.4768778 -0.4745229 -0.4733694 -0.4731940 -0.4727890 -0.4720542 -0.4717667 -0.4711578 -0.4708438 -0.4704034 -0.4698911 -0.4696832 -0.4662076 -0.4655416 -0.4603420 -0.4561864 -0.4550799 -0.4547006 -0.4538213 -0.4532679 -0.4529135 -0.4487458 0.0541167 0.0875629 0.1085650 0.2154137 0.2597786 0.3016315 0.3303805 0.3931424 0.4675152 0.4838390 0.5075267 0.5149883 0.5191657 0.5430118 0.5528652 0.6164990 0.6240127 0.6434088 0.6462612 0.6490411 0.6565517 0.6611563 0.6934992 0.7944388 0.8452478 0.9047473 0.9138088 0.9956580 1.0532753 1.0963040 1.1587715 1.1756042 1.2030840 1.2515127 1.2731343 1.3310731 1.4067971 1.4154667 1.4450515 1.4802182 1.5160842 1.5719434 1.6018142 1.6454618 1.6522319 1.6644804 1.6808998 1.7189647 1.7553407 1.7837058 1.7969023 1.8068886 1.8174112 1.8502966 1.8916592 1.9104070 1.9597197 2.0093420 2.0483212 2.0728321 2.1208534 2.1518061 2.1784135 2.2254880 2.2575698 2.3237250 2.3454010 2.3842285 2.4556629 2.4671134 2.5196119 2.5395199 2.5639625 2.6040182 2.6516076 2.6862729 2.7075227 2.7588048 2.7855257 2.8146211 2.8232731 2.8388878 2.8719915 2.8952625 2.9177932 2.9456875 2.9621075 2.9814564 2.9962336 3.0272100 3.0319699 3.0447916 3.0895929 3.1348703 3.1514119 3.1809516 3.1925268 3.2165239 3.2598195 3.3199829 3.3336823 3.3456729 3.4088550 3.4394786 3.4493462 3.4649832 3.4976639 3.5245385 3.5528500 3.6340464 3.6708159 3.7060413 3.7105620 3.7620284 3.7868843 3.8038194 3.8284293 3.8711419 3.8772471 3.9070959 3.9168920 3.9457430 3.9545174 3.9779512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 594 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 594 4 allocate phsc 0.0 MB dimensions 594 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 177 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6986.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1905.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 297.283 Mflops Seclr4(Backtransform (CPU)) : 0.020 780.650 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.45455 0.45455 0.00000 81 MATRIX SIZE 594 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.3585445 -6.3287358 -6.3286971 -6.3285860 -6.3285493 -6.3225038 -6.3225005 -6.3219077 -6.3219050 -6.3199707 -6.3199556 -6.3198147 -6.3197978 -6.3118107 -6.3074027 -6.3074024 -3.6636604 -3.6636604 -3.6568316 -2.6865405 -0.8040277 -0.8037970 -0.7988644 -0.4846118 -0.4843426 -0.4837843 -0.4818085 -0.4752154 -0.4747932 -0.4736855 -0.4719779 -0.4716986 -0.4716925 -0.4714044 -0.4710067 -0.4703412 -0.4687337 -0.4682547 -0.4632855 -0.4611191 -0.4601212 -0.4593063 -0.4587604 -0.4569003 -0.4552406 -0.4508320 -0.4506613 -0.4499118 0.0734349 0.1080914 0.1160472 0.2120609 0.2212901 0.2281536 0.3954194 0.3986093 0.4787849 0.4860598 0.4919109 0.5043801 0.5119513 0.5340550 0.5393343 0.6197106 0.6302026 0.6304912 0.6419155 0.6481375 0.6490918 0.6548506 0.6754198 0.8688353 0.9197005 0.9251196 0.9458590 0.9458772 1.0690785 1.0964347 1.1082484 1.1342956 1.2134262 1.2880217 1.3340126 1.3608609 1.3618499 1.3871556 1.4296240 1.4737501 1.5005070 1.5297399 1.5359149 1.5943156 1.6337659 1.6545100 1.6666045 1.7117478 1.7582223 1.7622764 1.7713202 1.7870908 1.7883655 1.9385311 1.9681565 1.9880887 2.0591051 2.0643711 2.2093898 2.2153846 2.2303052 2.2567527 2.2680567 2.2685382 2.2941190 2.3224579 2.3353166 2.3531911 2.3652441 2.4001748 2.4183035 2.4235586 2.4417707 2.4656169 2.4813935 2.5096340 2.5743114 2.5761215 2.6076024 2.6365454 2.6872481 2.7722383 2.7811914 2.8422178 2.8799935 2.9184410 2.9553956 3.0379756 3.0784885 3.1081247 3.1830345 3.2575704 3.2690455 3.2693513 3.3093495 3.3568130 3.3710905 3.3794133 3.4288781 3.4295029 3.4358571 3.4405432 3.4627340 3.5143396 3.5416247 3.5438135 3.5508017 3.5693313 3.6028379 3.6230343 3.6565810 3.6688502 3.6891049 3.7037600 3.7401771 3.7465139 3.8024258 3.8028324 3.8157289 3.8304781 3.8347149 3.8512087 3.8710178 3.8827819 3.8930453 3.9463887 3.9471648 3.9537992 3.9897292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 581 allocate HS 2.6 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 581 128 allocate hpanel 0.6 MB dimensions 581 128 allocate spanelus 0.6 MB dimensions 581 128 allocate slen 0.6 MB dimensions 581 128 allocate x2 0.6 MB dimensions 581 128 allocate legendre 7.4 MB dimensions 581 13 128 allocate al,bl (row) 0.2 MB dimensions 581 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 581 4 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 581 4 allocate phsc 0.0 MB dimensions 581 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 177 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6537.431 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1961.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 281.180 Mflops Seclr4(Backtransform (CPU)) : 0.020 746.854 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.45455 0.45455 0.14286 82 MATRIX SIZE 581 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585439 -6.3287130 -6.3286865 -6.3285770 -6.3285396 -6.3224960 -6.3224935 -6.3219037 -6.3218958 -6.3199594 -6.3199385 -6.3198119 -6.3197872 -6.3118062 -6.3073961 -6.3073853 -3.6636573 -3.6636542 -3.6568292 -2.6865375 -0.8039699 -0.8037570 -0.7988890 -0.4845719 -0.4842266 -0.4834550 -0.4809857 -0.4750893 -0.4746862 -0.4733653 -0.4722316 -0.4718092 -0.4712245 -0.4711944 -0.4707307 -0.4703013 -0.4689448 -0.4687460 -0.4633649 -0.4619182 -0.4599997 -0.4584069 -0.4581909 -0.4567650 -0.4549092 -0.4509845 -0.4508897 -0.4495463 0.0748342 0.1048242 0.1147730 0.2127654 0.2272824 0.2404072 0.3481747 0.4470010 0.4643573 0.4785135 0.4975404 0.5055997 0.5126879 0.5330248 0.5369585 0.6231958 0.6294320 0.6301232 0.6428822 0.6480168 0.6489190 0.6546960 0.6759610 0.8703131 0.9106744 0.9311113 0.9311159 0.9450803 1.0341274 1.0882898 1.1386516 1.1598538 1.2166685 1.3146290 1.3286771 1.3688691 1.3693908 1.3937896 1.4254363 1.4742067 1.4982744 1.5089957 1.5483712 1.6071338 1.6254694 1.6485227 1.6959415 1.7144375 1.7189299 1.7399908 1.7860679 1.8109634 1.8355511 1.9130825 1.9191470 1.9945869 2.0580178 2.0636804 2.1225379 2.1530758 2.1678668 2.2130979 2.2301440 2.2428098 2.3088567 2.3187626 2.3451469 2.3795863 2.3821037 2.3852200 2.4143772 2.4595788 2.5023468 2.5305060 2.5892851 2.5934921 2.6071910 2.6090142 2.6297665 2.6621004 2.7180374 2.7731072 2.8020072 2.8139857 2.9055121 2.9209461 2.9586952 2.9940050 3.0236517 3.0453522 3.1423788 3.1557713 3.2040551 3.2689678 3.2799429 3.3336940 3.3560510 3.3671545 3.4093254 3.4174139 3.4226923 3.4494616 3.4926684 3.5321141 3.5406571 3.5453466 3.5621101 3.5777379 3.5955079 3.6106370 3.6436517 3.6849514 3.7326112 3.7335536 3.7461453 3.7712447 3.7849494 3.8056517 3.8185953 3.8298975 3.8343913 3.8808528 3.8875013 3.9021282 3.9026792 3.9443720 3.9478034 3.9829554 3.9843120 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 575 allocate HS 2.5 MB allocate Z 1.3 MB allocate spanel 0.6 MB dimensions 575 128 allocate hpanel 0.6 MB dimensions 575 128 allocate spanelus 0.6 MB dimensions 575 128 allocate slen 0.6 MB dimensions 575 128 allocate x2 0.6 MB dimensions 575 128 allocate legendre 7.3 MB dimensions 575 13 128 allocate al,bl (row) 0.2 MB dimensions 575 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 575 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 575 4 allocate phsc 0.0 MB dimensions 575 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 175 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6336.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1901.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 352.054 Mflops Seclr4(Backtransform (CPU)) : 0.030 482.161 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.45455 0.45455 0.28571 83 MATRIX SIZE 575 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585436 -6.3286918 -6.3286767 -6.3285757 -6.3285360 -6.3224915 -6.3224891 -6.3218959 -6.3218917 -6.3199502 -6.3199186 -6.3198095 -6.3197862 -6.3118006 -6.3073832 -6.3073762 -3.6636537 -3.6636524 -3.6568279 -2.6865363 -0.8039143 -0.8036745 -0.7989781 -0.4845172 -0.4842745 -0.4829013 -0.4789872 -0.4748872 -0.4744333 -0.4727197 -0.4726000 -0.4721136 -0.4709877 -0.4709103 -0.4707923 -0.4704614 -0.4697467 -0.4694753 -0.4642862 -0.4641813 -0.4600560 -0.4567745 -0.4565828 -0.4565447 -0.4545058 -0.4517778 -0.4515132 -0.4490473 0.0777145 0.0983657 0.1123777 0.2234987 0.2400748 0.2637710 0.3088022 0.4166513 0.4777649 0.4881188 0.5052030 0.5093807 0.5162295 0.5295652 0.5330911 0.6250992 0.6267604 0.6383375 0.6436615 0.6469185 0.6482186 0.6548994 0.6772577 0.8468836 0.8781495 0.9256853 0.9266093 0.9513419 1.0097348 1.0993967 1.1884909 1.2004314 1.2251522 1.3001270 1.3277686 1.3449059 1.4091080 1.4180910 1.4335332 1.4566363 1.4852484 1.5247854 1.5847768 1.6194276 1.6320244 1.6614268 1.6919740 1.7093305 1.7219717 1.7666177 1.7910590 1.8242340 1.8477145 1.8711795 1.8861468 1.9598252 1.9898886 2.0265588 2.0300221 2.0782815 2.0886612 2.1250753 2.2023867 2.2071419 2.2775180 2.3107754 2.3351191 2.4035638 2.4512751 2.4553823 2.5192434 2.5457345 2.5590391 2.5741986 2.6654405 2.6678156 2.6853063 2.6988180 2.7373833 2.7464137 2.8003805 2.8075317 2.8088333 2.8472533 2.8687308 2.9106761 2.9220679 2.9813987 2.9972555 3.0090076 3.0208275 3.0489005 3.0751413 3.1879991 3.2448462 3.2485143 3.2591720 3.2836777 3.2995264 3.3392841 3.4007447 3.4214015 3.4523309 3.4728430 3.5066033 3.5596387 3.5647533 3.5657837 3.6208347 3.6947974 3.7004203 3.7126645 3.7402510 3.7610732 3.7641373 3.8221508 3.8278689 3.8297536 3.8666563 3.8936148 3.8971808 3.9100506 3.9293595 3.9486308 3.9630152 3.9801090 3.9912439 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 570 allocate HS 2.5 MB allocate Z 1.2 MB allocate spanel 0.6 MB dimensions 570 128 allocate hpanel 0.6 MB dimensions 570 128 allocate spanelus 0.6 MB dimensions 570 128 allocate slen 0.6 MB dimensions 570 128 allocate x2 0.6 MB dimensions 570 128 allocate legendre 7.2 MB dimensions 570 13 128 allocate al,bl (row) 0.2 MB dimensions 570 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 570 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 118 allocate YL 0.6 MB dimensions 15 570 4 allocate phsc 0.0 MB dimensions 570 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 172 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6173.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 2057.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 457.267 Mflops Seclr4(Backtransform (CPU)) : 0.030 465.690 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.7 K= 0.45455 0.45455 0.42857 84 MATRIX SIZE 570 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.3585432 -6.3286847 -6.3286654 -6.3285787 -6.3285288 -6.3224756 -6.3224633 -6.3219074 -6.3218956 -6.3199397 -6.3199105 -6.3198042 -6.3197863 -6.3117870 -6.3073734 -6.3073699 -3.6636515 -3.6636494 -3.6568246 -2.6865343 -0.8038571 -0.8036220 -0.7990455 -0.4846086 -0.4842572 -0.4822681 -0.4766478 -0.4745676 -0.4740498 -0.4728712 -0.4724746 -0.4720862 -0.4713732 -0.4708635 -0.4705893 -0.4703014 -0.4701882 -0.4699894 -0.4666388 -0.4654225 -0.4602932 -0.4563087 -0.4547447 -0.4544821 -0.4543004 -0.4529555 -0.4527112 -0.4486231 0.0795745 0.0938267 0.1113329 0.2391440 0.2499477 0.2801629 0.2909974 0.3744923 0.4771581 0.4964008 0.5157435 0.5160249 0.5219028 0.5233402 0.5337370 0.6214623 0.6240499 0.6447102 0.6461942 0.6473656 0.6557392 0.6569127 0.6799505 0.8292785 0.8561584 0.8839803 0.9246981 0.9280093 1.0969141 1.1080640 1.2096593 1.2137371 1.2342387 1.2696267 1.3022908 1.3230668 1.4045273 1.4281824 1.4549741 1.4881126 1.5022954 1.5391103 1.6205850 1.6330631 1.6378163 1.6520470 1.7070991 1.7293448 1.7538178 1.7756642 1.8029045 1.8136581 1.8148522 1.8599082 1.8652291 1.9020727 1.9083015 1.9398943 2.0125722 2.0474618 2.0727058 2.1023191 2.1186580 2.1523680 2.2895489 2.3706586 2.3877819 2.4285378 2.4980342 2.5220563 2.5320273 2.5512326 2.5894814 2.6546085 2.6653080 2.6819087 2.7640576 2.7698187 2.7719174 2.7810107 2.8227124 2.8584398 2.8694029 2.8901402 2.9121238 2.9284497 2.9427010 2.9427204 2.9712880 2.9996821 3.0285600 3.0352992 3.0556441 3.1070050 3.1302758 3.1446022 3.1641343 3.1898460 3.2468119 3.2611254 3.2826057 3.3502476 3.3736647 3.3921950 3.4446030 3.4791915 3.6022288 3.6455430 3.6605261 3.7026295 3.7217935 3.7560529 3.7841995 3.8213362 3.8254158 3.8599398 3.8906534 3.9026953 3.9191777 3.9428761 3.9471771 3.9647968 3.9683181 3.9952502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 84 ===> TOTAL CPU TIME: 2.7 (INIT = 0.6 + K-POINTS = 2.1) > SUM OF WALL CLOCK TIMES: 0.8 (INIT = 0.6 + K-POINTS = 0.2) Maximum WALL clock time: 19.8979029655457 Maximum CPU time: 193.000000000000