URu2Si2 0 B 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 3 0.00000 0.12832 0.05537 0.12832 0.00000 0.05537 0.12832 0.12832 0.00000 -3.89660 3.89660 3.89660 3.89660 -3.89660 3.89660 9.02970 9.02970 -9.02970 :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.538987E+00 0.356282E+00 0.109222E-01 -0.289632E+00 0.477942E-01 6 6 6 1 -0.104822E+00 -0.629752E+00 -0.278059E+00 -0.143979E+00 0.159308E+00 5 5 5 2 -0.455567E+00 0.606016E-01 0.126066E+00 0.334473E+00 0.246167E-01 3 3 3 3 -0.204983E+00 0.112050E+00 0.462206E+00 0.528093E+00 0.443484E+00 1 1 1 4 0.738307E+00 0.883354E+00 -0.562251E-01 -0.283986E+00 0.454829E-02 0 0 0 5 0.850203E+00 0.145139E+01 -0.365876E-01 -0.250647E+00 0.144342E-02 0 0 0 6 0.935395E+00 0.202646E+01 -0.277973E-01 -0.231264E+00 0.705182E-03 0 0 0 7 0.100897E+01 0.262827E+01 -0.223983E-01 -0.216910E+00 0.402348E-03 0 0 0 8 0.107537E+01 0.326075E+01 -0.186773E-01 -0.205401E+00 0.250987E-03 0 0 0 9 0.113669E+01 0.392463E+01 -0.159421E-01 -0.195779E+00 0.166320E-03 0 0 0 10 0.119411E+01 0.461959E+01 -0.138444E-01 -0.187520E+00 0.115245E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.122453E+00 0.228922E+00 0.359454E+00 -0.194729E+00 0 5 0 1 0.230657E+00 -0.279022E+00 0.901283E+00 -0.172655E+00 0 4 0 LO COEFFICIENT: l,A,B,C 0 0.09230 -4.55464 0.00000 LO COEFFICIENT: l,A,B,C 0 0.20612 0.00000 0.90724 LO COEFFICIENT: l,A,B,C 1 0.98887 -0.37278 0.00000 LO COEFFICIENT: l,A,B,C 1 0.70261 0.00000 0.31930 LO COEFFICIENT: l,A,B,C 2 0.86990 3.14359 0.00000 LO COEFFICIENT: l,A,B,C 3 0.95905 0.42533 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)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.554621E+00 -0.136198E-01 -0.901093E-01 -0.321518E+00 0.121664E-01 4 4 4 1 -0.606645E+00 -0.272199E+00 0.389681E-01 0.313470E+00 0.269834E-01 3 3 3 2 -0.261561E+00 0.189756E+00 0.337624E+00 0.441590E+00 0.195061E+00 1 1 1 3 0.714113E+00 0.634955E+00 -0.773403E-01 -0.320197E+00 0.890103E-02 0 0 0 4 0.857029E+00 0.123927E+01 -0.438356E-01 -0.272883E+00 0.195969E-02 0 0 0 5 0.955711E+00 0.184224E+01 -0.321338E-01 -0.249801E+00 0.872933E-03 0 0 0 6 0.103953E+01 0.248042E+01 -0.253582E-01 -0.233213E+00 0.472531E-03 0 0 0 7 0.111473E+01 0.315848E+01 -0.208291E-01 -0.220067E+00 0.283856E-03 0 0 0 8 0.118394E+01 0.387661E+01 -0.175685E-01 -0.209153E+00 0.182590E-03 0 0 0 9 0.124861E+01 0.463383E+01 -0.151077E-01 -0.199835E+00 0.123447E-03 0 0 0 10 0.130964E+01 0.542884E+01 -0.131873E-01 -0.191725E+00 0.867373E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.576881E-01 0.961244E-01 0.581422E-01 -0.416712E-01 0 3 0 1 0.720099E-01 -0.181662E+00 0.246922E+00 -0.140803E+00 0 2 0 2 -0.391451E+00 -0.489334E-02 0.985466E+00 -0.750056E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.82735 5.09231 0.00000 LO COEFFICIENT: l,A,B,C 0 0.10284 0.00000 0.98874 LO COEFFICIENT: l,A,B,C 1 0.36419 5.66960 0.00000 LO COEFFICIENT: l,A,B,C 1 0.11461 0.00000 0.96551 LO COEFFICIENT: l,A,B,C 2 0.94615 0.73299 0.00000 LO COEFFICIENT: l,A,B,C 2 2.77857 0.00000 -1.85659 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 52 :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.434999E+00 -0.433864E+00 -0.164939E+00 -0.361786E+00 0.275533E-01 2 2 2 1 -0.576200E+00 0.125242E+00 0.129446E+00 0.369199E+00 0.172854E-01 1 1 1 2 0.698184E+00 0.256378E+00 -0.107901E+00 -0.367531E+00 0.127218E-01 0 0 0 3 0.910180E+00 0.100379E+01 -0.553915E-01 -0.312615E+00 0.244877E-02 0 0 0 4 0.104410E+01 0.174354E+01 -0.384774E-01 -0.283513E+00 0.974501E-03 0 0 0 5 0.115452E+01 0.253784E+01 -0.293064E-01 -0.262702E+00 0.487059E-03 0 0 0 6 0.125193E+01 0.339160E+01 -0.234584E-01 -0.246398E+00 0.275465E-03 0 0 0 7 0.134059E+01 0.430402E+01 -0.193973E-01 -0.233022E+00 0.168977E-03 0 0 0 8 0.142275E+01 0.527297E+01 -0.164188E-01 -0.221728E+00 0.109934E-03 0 0 0 9 0.149980E+01 0.629613E+01 -0.141480E-01 -0.211996E+00 0.748247E-04 0 0 0 10 0.157266E+01 0.737124E+01 -0.123652E-01 -0.203480E+00 0.527958E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.503396E+00 -0.273685E+00 0.997640E+00 -0.113951E-01 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.91606 2.41597 0.00000 LO COEFFICIENT: l,A,B,C 0 6.66094 0.00000 -5.75591 LO COEFFICIENT: l,A,B,C 1 0.86307 3.84175 0.00000 LO COEFFICIENT: l,A,B,C 2 0.80775 5.22666 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 3 = 66 CPTIME ATPAR = 0.0 R-MT= 2.5000000 2.3600000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.1193448 0.1003967 0.0697305 ONE/UNIT CELL VOLUME= 0.182345494E-02 LATTICE CONSTANTS ARE: 7.79320 7.79320 18.05940 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.05577 K= 0 0 -2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.02143 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.02143 K= 0 -1 -1 IND= 8 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00184 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00184 3. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.00184 4. WAVE= 1 0 -1 TAUP= 1.00000 WARPING= 0.00184 5. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00184 6. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00184 7. WAVE= -1 0 1 TAUP= 1.00000 WARPING= 0.00184 8. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.00184 K= 1 -1 0 IND= 4 1. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.01908 2. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.01908 3. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.01908 4. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.01908 K= 0 -1 -3 IND= 8 1. WAVE= 0 -1 -3 TAUP= 1.00000 WARPING= -0.01548 2. WAVE= 0 1 -3 TAUP= 1.00000 WARPING= -0.01548 3. WAVE= -1 0 -3 TAUP= 1.00000 WARPING= -0.01548 4. WAVE= 1 0 -3 TAUP= 1.00000 WARPING= -0.01548 5. WAVE= 0 -1 3 TAUP= 1.00000 WARPING= -0.01548 6. WAVE= 0 1 3 TAUP= 1.00000 WARPING= -0.01548 7. WAVE= -1 0 3 TAUP= 1.00000 WARPING= -0.01548 8. WAVE= 1 0 3 TAUP= 1.00000 WARPING= -0.01548 K= 1 -1 -2 IND= 8 1. WAVE= 1 -1 -2 TAUP= 1.00000 WARPING= -0.02380 2. WAVE= -1 1 -2 TAUP= 1.00000 WARPING= -0.02380 3. WAVE= -1 -1 -2 TAUP= 1.00000 WARPING= -0.02380 4. WAVE= 1 1 -2 TAUP= 1.00000 WARPING= -0.02380 5. WAVE= -1 -1 2 TAUP= 1.00000 WARPING= -0.02380 6. WAVE= 1 1 2 TAUP= 1.00000 WARPING= -0.02380 7. WAVE= -1 1 2 TAUP= 1.00000 WARPING= -0.02380 8. WAVE= 1 -1 2 TAUP= 1.00000 WARPING= -0.02380 K= 0 0 -4 IND= 2 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00519 2. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00519 K= 0 -2 0 IND= 4 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= 0.00873 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= 0.00873 3. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00873 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00873 K= 0 -2 -2 IND= 8 Matrix size 429 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 429 128 allocate hpanel 0.4 MB dimensions 429 128 allocate spanelus 0.4 MB dimensions 429 128 allocate slen 0.4 MB dimensions 429 128 allocate x2 0.4 MB dimensions 429 128 allocate legendre 5.4 MB dimensions 429 13 128 allocate al,bl (row) 0.1 MB dimensions 429 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 429 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1315.893 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1579.072 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 438.631 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.9, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 429 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -4.4380159 -4.4347811 -2.3102459 -2.2466263 -2.2466263 -2.2325285 -2.2292315 -2.2292315 -2.2280901 -0.5005092 -0.4884543 -0.4884543 0.0893906 0.3182541 0.4248324 0.5757744 0.5766754 0.5766754 0.7375420 0.7375420 0.7513796 0.7609604 0.8064676 0.8096921 0.8146674 0.8146674 0.8638637 0.8846862 0.8846862 0.9289545 0.9501974 0.9615581 0.9615581 0.9763959 0.9803008 1.1090164 1.1775505 1.1775505 1.2042407 1.2529460 1.3782627 1.4274154 1.4274154 1.5009100 1.6075575 1.6075575 1.6640247 1.6806349 1.7099526 1.7099526 1.8286304 1.8565010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 418 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 418 128 allocate hpanel 0.4 MB dimensions 418 128 allocate spanelus 0.4 MB dimensions 418 128 allocate slen 0.4 MB dimensions 418 128 allocate x2 0.4 MB dimensions 418 128 allocate legendre 5.3 MB dimensions 418 13 128 allocate al,bl (row) 0.1 MB dimensions 418 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 418 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1217.244 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1825.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 389.518 Mflops Seclr4(Backtransform (CPU)) : 0.010 227.141 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.08333 0.00000 2 MATRIX SIZE 418 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4379007 -4.4348876 -2.3102104 -2.2467944 -2.2453721 -2.2323436 -2.2305069 -2.2290730 -2.2282433 -0.5002935 -0.4906668 -0.4897044 0.1015813 0.3221668 0.4355383 0.5502289 0.5835588 0.5918773 0.7011292 0.7044508 0.7623331 0.7883172 0.7992969 0.8042762 0.8071328 0.8203992 0.8522508 0.8949371 0.8955717 0.9334539 0.9531043 0.9598349 0.9637200 0.9759160 0.9848798 1.0553287 1.1680073 1.1882294 1.2599187 1.3081403 1.3618825 1.3759369 1.4593450 1.5356211 1.5539059 1.6208028 1.6354535 1.6889272 1.7213938 1.7728336 1.7772296 1.8616285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 422 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 422 128 allocate hpanel 0.4 MB dimensions 422 128 allocate spanelus 0.4 MB dimensions 422 128 allocate slen 0.4 MB dimensions 422 128 allocate x2 0.4 MB dimensions 422 128 allocate legendre 5.4 MB dimensions 422 13 128 allocate al,bl (row) 0.1 MB dimensions 422 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 422 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1503.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 385.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 235.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.16667 0.00000 3 MATRIX SIZE 422 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4375989 -4.4351803 -2.3101258 -2.2472924 -2.2419328 -2.2341072 -2.2319064 -2.2287581 -2.2286100 -0.4997505 -0.4961082 -0.4931415 0.1335662 0.3323756 0.4594972 0.5163349 0.6033059 0.6107112 0.6448817 0.6650470 0.7621724 0.7773730 0.7864757 0.7911389 0.7938694 0.8429644 0.8465777 0.9089340 0.9174914 0.9404796 0.9557514 0.9614198 0.9657885 0.9684013 0.9973822 0.9988119 1.1765628 1.2187396 1.2919877 1.2948724 1.3866324 1.4069511 1.4677156 1.4963157 1.5201742 1.6278902 1.7049789 1.7053908 1.7452243 1.7546407 1.8395906 1.8430111 1.9039198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2540.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 238.203 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.25000 0.00000 4 MATRIX SIZE 424 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4371896 -4.4355715 -2.3100277 -2.2479521 -2.2389875 -2.2370859 -2.2313272 -2.2291700 -2.2282864 -0.5021447 -0.4990382 -0.4977833 0.1708929 0.3453077 0.4529142 0.5345028 0.5793047 0.6313331 0.6332216 0.6455136 0.7432087 0.7530725 0.7699174 0.7794535 0.7931620 0.8489659 0.8552884 0.9214246 0.9317220 0.9429521 0.9595171 0.9616523 0.9622762 0.9635691 0.9657569 1.0098122 1.1879223 1.2597836 1.2808540 1.3195920 1.3364864 1.3884283 1.4018198 1.5764754 1.5921829 1.6268270 1.7037911 1.7483541 1.7740875 1.8013026 1.8250013 1.8307246 1.8922602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 432 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 432 128 allocate hpanel 0.4 MB dimensions 432 128 allocate spanelus 0.4 MB dimensions 432 128 allocate slen 0.4 MB dimensions 432 128 allocate x2 0.4 MB dimensions 432 128 allocate legendre 5.5 MB dimensions 432 13 128 allocate al,bl (row) 0.1 MB dimensions 432 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 432 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1612.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 398.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.33333 0.00000 5 MATRIX SIZE 432 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4367760 -4.4359716 -2.3099582 -2.2487008 -2.2437704 -2.2322830 -2.2307067 -2.2297134 -2.2278510 -0.5067830 -0.5023706 -0.4983562 0.1917352 0.3562214 0.4530603 0.5225949 0.5862194 0.6466859 0.6494188 0.6547538 0.7208454 0.7304086 0.7639161 0.7789604 0.7982649 0.8333227 0.8596276 0.9263147 0.9312419 0.9381785 0.9499451 0.9503436 0.9515154 0.9627047 0.9835521 1.0151487 1.2024188 1.2476989 1.2839120 1.2846371 1.3643070 1.3722718 1.4080045 1.5686663 1.6028923 1.6728915 1.6762047 1.7484229 1.7784962 1.8013141 1.8460308 1.9061306 1.9516031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 426 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 426 128 allocate hpanel 0.4 MB dimensions 426 128 allocate spanelus 0.4 MB dimensions 426 128 allocate slen 0.4 MB dimensions 426 128 allocate x2 0.4 MB dimensions 426 128 allocate legendre 5.4 MB dimensions 426 13 128 allocate al,bl (row) 0.1 MB dimensions 426 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 426 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2576.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1546.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 396.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.41667 0.00000 6 MATRIX SIZE 426 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4364759 -4.4362558 -2.3099220 -2.2491826 -2.2472487 -2.2303072 -2.2300183 -2.2286715 -2.2275241 -0.5093320 -0.5056656 -0.4978835 0.1911624 0.3624074 0.4849828 0.4858196 0.6279779 0.6543653 0.6611952 0.6669725 0.7057417 0.7098633 0.7785185 0.7867259 0.7947592 0.8025534 0.8628817 0.9207856 0.9288416 0.9335563 0.9384188 0.9447307 0.9503735 0.9639956 1.0027489 1.0175356 1.1965307 1.2389199 1.2477888 1.2791692 1.3841975 1.4073176 1.4602023 1.4706825 1.6301634 1.6459693 1.6965507 1.7429601 1.7796953 1.8132416 1.8826026 1.9334169 1.9430312 1.9901440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 422 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 422 128 allocate hpanel 0.4 MB dimensions 422 128 allocate spanelus 0.4 MB dimensions 422 128 allocate slen 0.4 MB dimensions 422 128 allocate x2 0.4 MB dimensions 422 128 allocate legendre 5.4 MB dimensions 422 13 128 allocate al,bl (row) 0.1 MB dimensions 422 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 422 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1503.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 385.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.00000 7 MATRIX SIZE 422 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.4363630 -4.4363621 -2.3099145 -2.2493732 -2.2484651 -2.2301506 -2.2301464 -2.2273911 -2.2273542 -0.5101033 -0.5068606 -0.4977148 0.1877348 0.3642440 0.4718641 0.5099303 0.6278735 0.6606835 0.6732681 0.6865680 0.6931533 0.7002994 0.7558672 0.7910955 0.8041465 0.8090244 0.8558745 0.9190714 0.9249796 0.9255760 0.9414023 0.9430744 0.9505300 0.9650769 1.0107492 1.0181050 1.1796329 1.2321810 1.2731827 1.2761853 1.3826850 1.4047405 1.4060712 1.5574899 1.5988036 1.6163436 1.7413570 1.7703073 1.7808161 1.8045945 1.8175307 1.9011622 1.9216086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 421 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 421 128 allocate hpanel 0.4 MB dimensions 421 128 allocate spanelus 0.4 MB dimensions 421 128 allocate slen 0.4 MB dimensions 421 128 allocate x2 0.4 MB dimensions 421 128 allocate legendre 5.3 MB dimensions 421 13 128 allocate al,bl (row) 0.1 MB dimensions 421 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 421 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2487.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1492.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 414.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 230.413 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.00000 0.08333 8 MATRIX SIZE 421 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4379564 -4.4348352 -2.3102528 -2.2463651 -2.2463257 -2.2324048 -2.2295238 -2.2294963 -2.2281746 -0.5005319 -0.4904180 -0.4881868 0.0965960 0.3180555 0.4325138 0.5647822 0.5710026 0.5903762 0.7040253 0.7305086 0.7477306 0.7804817 0.8027249 0.8097733 0.8119955 0.8208876 0.8569312 0.8860621 0.8968657 0.9314156 0.9515177 0.9623161 0.9623672 0.9802337 0.9802824 1.0802159 1.1418136 1.2162299 1.2478230 1.2688506 1.3684344 1.4072550 1.4212360 1.5341539 1.5875186 1.5986007 1.6433574 1.6579045 1.7384610 1.7458721 1.7962011 1.8728879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 420 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 420 128 allocate hpanel 0.4 MB dimensions 420 128 allocate spanelus 0.4 MB dimensions 420 128 allocate slen 0.4 MB dimensions 420 128 allocate x2 0.4 MB dimensions 420 128 allocate legendre 5.3 MB dimensions 420 13 128 allocate al,bl (row) 0.1 MB dimensions 420 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 420 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2469.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1481.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 379.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.08333 0.08333 9 MATRIX SIZE 420 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4377417 -4.4350417 -2.3101914 -2.2466938 -2.2439124 -2.2321191 -2.2320130 -2.2292557 -2.2284534 -0.5001533 -0.4955486 -0.4893565 0.1195044 0.3250695 0.4523006 0.5335144 0.5814528 0.6079710 0.6622103 0.6909242 0.7575373 0.7765684 0.7911279 0.8005612 0.8142444 0.8271044 0.8456695 0.8955509 0.9153344 0.9376649 0.9546280 0.9588986 0.9639772 0.9752913 0.9948483 1.0240880 1.1403127 1.2426561 1.2805967 1.3195128 1.3739563 1.3859902 1.4692986 1.4947052 1.5291249 1.6189819 1.6679187 1.6877767 1.7179307 1.7706489 1.8073498 1.8774278 1.9591608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 427 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 427 128 allocate hpanel 0.4 MB dimensions 427 128 allocate spanelus 0.4 MB dimensions 427 128 allocate slen 0.4 MB dimensions 427 128 allocate x2 0.4 MB dimensions 427 128 allocate legendre 5.4 MB dimensions 427 13 128 allocate al,bl (row) 0.1 MB dimensions 427 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 427 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1557.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 399.254 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.16667 0.08333 10 MATRIX SIZE 427 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4373736 -4.4353997 -2.3100986 -2.2473161 -2.2396778 -2.2364399 -2.2315653 -2.2289862 -2.2287993 -0.5018003 -0.4994537 -0.4930595 0.1560297 0.3362943 0.4657840 0.5174911 0.6058225 0.6114030 0.6299294 0.6525976 0.7499355 0.7573251 0.7729049 0.7829129 0.8035684 0.8445854 0.8487395 0.9117312 0.9310325 0.9418767 0.9561258 0.9580350 0.9634616 0.9710339 0.9800403 1.0137077 1.1643096 1.2651943 1.2761173 1.3147158 1.3726875 1.3949284 1.4355949 1.5369647 1.5452434 1.6115550 1.6831288 1.7440706 1.7675125 1.8032148 1.8129453 1.8513532 1.8956606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2558.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1535.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 393.670 Mflops Seclr4(Backtransform (CPU)) : 0.010 239.328 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.25000 0.08333 11 MATRIX SIZE 425 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4369466 -4.4358066 -2.3100126 -2.2480009 -2.2414289 -2.2346439 -2.2309505 -2.2294732 -2.2283794 -0.5067791 -0.4987899 -0.4979401 0.1868678 0.3475182 0.4520966 0.5522188 0.5610175 0.6358145 0.6419331 0.6484732 0.7287443 0.7383249 0.7624012 0.7693015 0.8033854 0.8417799 0.8562000 0.9245221 0.9310644 0.9416569 0.9520446 0.9546972 0.9572451 0.9676396 0.9769587 1.0215257 1.1898525 1.2630819 1.2862060 1.3029599 1.3539019 1.3665188 1.4077766 1.5537656 1.6187946 1.6691784 1.6961630 1.7032736 1.7886902 1.8075633 1.8312392 1.8759928 1.9321167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 427 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 427 128 allocate hpanel 0.4 MB dimensions 427 128 allocate spanelus 0.4 MB dimensions 427 128 allocate slen 0.4 MB dimensions 427 128 allocate x2 0.4 MB dimensions 427 128 allocate legendre 5.4 MB dimensions 427 13 128 allocate al,bl (row) 0.1 MB dimensions 427 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 427 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2595.149 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1557.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 384.467 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.33333 0.08333 12 MATRIX SIZE 427 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4365788 -4.4361594 -2.3099627 -2.2485994 -2.2457227 -2.2304419 -2.2302707 -2.2298938 -2.2279981 -0.5094161 -0.5027171 -0.4982136 0.1948329 0.3552096 0.4700163 0.5064633 0.6109280 0.6452372 0.6533482 0.6626236 0.7110663 0.7184234 0.7689491 0.7734868 0.7932053 0.8259200 0.8613583 0.9235397 0.9336042 0.9351809 0.9426033 0.9466104 0.9494789 0.9661422 0.9970446 1.0214335 1.2118404 1.2212965 1.2689538 1.2848367 1.3755464 1.3980324 1.4209583 1.5300954 1.5925187 1.6453857 1.7176829 1.7499189 1.7752059 1.8044771 1.8677656 1.9395916 1.9736720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1524.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.41667 0.08333 13 MATRIX SIZE 424 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4363655 -4.4363630 -2.3099451 -2.2489493 -2.2481434 -2.2301570 -2.2301453 -2.2277620 -2.2277285 -0.5097939 -0.5061343 -0.4979077 0.1902412 0.3583236 0.4817425 0.5051203 0.6272728 0.6475958 0.6763102 0.6785600 0.6988834 0.7008534 0.7602573 0.7728574 0.8014026 0.8244278 0.8553313 0.9202474 0.9272140 0.9281531 0.9409738 0.9431863 0.9497300 0.9666550 1.0090798 1.0204947 1.1862551 1.2392747 1.2628042 1.2730566 1.3860051 1.4047995 1.4187741 1.5134755 1.6202525 1.6432160 1.6874815 1.7690014 1.7723366 1.8295583 1.8674883 1.9012399 1.9162395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 423 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 423 128 allocate hpanel 0.4 MB dimensions 423 128 allocate spanelus 0.4 MB dimensions 423 128 allocate slen 0.4 MB dimensions 423 128 allocate x2 0.4 MB dimensions 423 128 allocate legendre 5.4 MB dimensions 423 13 128 allocate al,bl (row) 0.1 MB dimensions 423 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 423 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2522.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1513.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 388.138 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.16667 14 MATRIX SIZE 423 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4377912 -4.4349956 -2.3102774 -2.2456174 -2.2454772 -2.2320828 -2.2304020 -2.2303984 -2.2283919 -0.5006342 -0.4956477 -0.4875051 0.1169546 0.3174480 0.4537988 0.5565819 0.5569636 0.6066272 0.6601889 0.7114898 0.7386432 0.7814988 0.7960900 0.8032328 0.8088441 0.8302341 0.8516969 0.8888418 0.9186900 0.9363970 0.9517813 0.9617229 0.9633959 0.9817275 0.9918817 1.0455309 1.1130337 1.2814591 1.2819584 1.3277422 1.3292588 1.4014753 1.4206955 1.5048280 1.5770158 1.5851303 1.6384857 1.6645585 1.7163121 1.7801295 1.8110885 1.9071985 1.9935346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 427 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 427 128 allocate hpanel 0.4 MB dimensions 427 128 allocate spanelus 0.4 MB dimensions 427 128 allocate slen 0.4 MB dimensions 427 128 allocate x2 0.4 MB dimensions 427 128 allocate legendre 5.4 MB dimensions 427 13 128 allocate al,bl (row) 0.1 MB dimensions 427 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 427 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2595.149 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1557.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 399.254 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.08333 0.16667 15 MATRIX SIZE 427 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4374911 -4.4352879 -2.3102033 -2.2460356 -2.2420809 -2.2340097 -2.2316678 -2.2300732 -2.2287645 -0.5025887 -0.4998982 -0.4884008 0.1470813 0.3253258 0.4780961 0.5207316 0.5763949 0.6262682 0.6279149 0.6719094 0.7465100 0.7539321 0.7758726 0.7912648 0.8093242 0.8223884 0.8584087 0.8982974 0.9323589 0.9410348 0.9494923 0.9597635 0.9652896 0.9816598 0.9937001 1.0257738 1.1258431 1.2833010 1.2996787 1.3171501 1.3776427 1.4237204 1.4608564 1.4837679 1.5018198 1.6066771 1.6511560 1.7106988 1.7239041 1.8008670 1.8468110 1.9056797 1.9304470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 426 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 426 128 allocate hpanel 0.4 MB dimensions 426 128 allocate spanelus 0.4 MB dimensions 426 128 allocate slen 0.4 MB dimensions 426 128 allocate x2 0.4 MB dimensions 426 128 allocate legendre 5.4 MB dimensions 426 13 128 allocate al,bl (row) 0.1 MB dimensions 426 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 426 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1288.480 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1932.719 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 396.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.16667 0.16667 16 MATRIX SIZE 426 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4370807 -4.4356824 -2.3101177 -2.2466837 -2.2388743 -2.2372579 -2.2311158 -2.2296444 -2.2292170 -0.5080299 -0.4993698 -0.4920303 0.1815925 0.3340724 0.4682521 0.5383646 0.5877769 0.6069743 0.6389501 0.6480725 0.7262799 0.7466240 0.7569937 0.7671883 0.8004912 0.8315828 0.8635358 0.9142308 0.9343978 0.9423946 0.9477831 0.9576949 0.9629311 0.9780825 0.9849655 1.0387825 1.1635933 1.2524607 1.3053111 1.3220078 1.3582026 1.3942649 1.4217738 1.5323618 1.5564856 1.6504613 1.6746344 1.7381711 1.7588984 1.8132225 1.8453159 1.8684683 1.9437150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 427 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 427 128 allocate hpanel 0.4 MB dimensions 427 128 allocate spanelus 0.4 MB dimensions 427 128 allocate slen 0.4 MB dimensions 427 128 allocate x2 0.4 MB dimensions 427 128 allocate legendre 5.4 MB dimensions 427 13 128 allocate al,bl (row) 0.1 MB dimensions 427 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 427 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2595.149 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1557.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 296.589 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.25000 0.16667 17 MATRIX SIZE 427 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4366696 -4.4360775 -2.3100565 -2.2473158 -2.2436874 -2.2324055 -2.2305583 -2.2297365 -2.2291492 -0.5108263 -0.4987992 -0.4971631 0.1993486 0.3411550 0.4663911 0.5372913 0.5879824 0.6362054 0.6452390 0.6496021 0.7102416 0.7278301 0.7536903 0.7650370 0.7870035 0.8361035 0.8656834 0.9252004 0.9309113 0.9391524 0.9459253 0.9499029 0.9513177 0.9762369 0.9986277 1.0365965 1.2001827 1.2228924 1.2796321 1.3112338 1.3683093 1.3712696 1.4243753 1.5459720 1.5920423 1.6236507 1.7173417 1.7548358 1.7702530 1.8013229 1.8625592 1.9359457 1.9652812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 423 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 423 128 allocate hpanel 0.4 MB dimensions 423 128 allocate spanelus 0.4 MB dimensions 423 128 allocate slen 0.4 MB dimensions 423 128 allocate x2 0.4 MB dimensions 423 128 allocate legendre 5.4 MB dimensions 423 13 128 allocate al,bl (row) 0.1 MB dimensions 423 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 423 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2522.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1513.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 388.138 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.33333 0.16667 18 MATRIX SIZE 423 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4363677 -4.4363662 -2.3100295 -2.2478236 -2.2471166 -2.2301643 -2.2300798 -2.2288226 -2.2287923 -0.5105029 -0.5025494 -0.4984135 0.1969572 0.3451946 0.4958166 0.5045600 0.6211725 0.6343572 0.6594740 0.6713386 0.6997121 0.7088210 0.7535409 0.7645346 0.7884951 0.8420090 0.8597679 0.9236050 0.9322695 0.9366138 0.9390308 0.9439323 0.9475366 0.9738854 1.0091492 1.0291496 1.1875859 1.2404391 1.2576020 1.2792548 1.3793258 1.4046957 1.4613365 1.4672896 1.6083741 1.6329881 1.6989160 1.7576500 1.7802470 1.8278723 1.8957748 1.9175833 1.9575383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2540.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1524.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 677.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 238.203 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.2 K= 0.58333 0.41667 0.16667 19 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4364731 -4.4362572 -2.3100238 -2.2484908 -2.2478795 -2.2302283 -2.2300116 -2.2286990 -2.2274868 -0.5084217 -0.5063360 -0.4982837 0.1930663 0.3460733 0.4928696 0.5190131 0.6085278 0.6504887 0.6798147 0.6799101 0.6927813 0.6949820 0.7464161 0.7580532 0.8070813 0.8466294 0.8489326 0.9236468 0.9268801 0.9299623 0.9415874 0.9440901 0.9476893 0.9730701 1.0111711 1.0257433 1.1783500 1.2502637 1.2566896 1.2822114 1.3856504 1.3862249 1.4104523 1.5343933 1.6083610 1.6270963 1.6986605 1.7452547 1.7731108 1.8723441 1.8773439 1.8938932 1.9093348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 422 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 422 128 allocate hpanel 0.4 MB dimensions 422 128 allocate spanelus 0.4 MB dimensions 422 128 allocate slen 0.4 MB dimensions 422 128 allocate x2 0.4 MB dimensions 422 128 allocate legendre 5.4 MB dimensions 422 13 128 allocate al,bl (row) 0.1 MB dimensions 422 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 422 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1503.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 385.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.91667 0.16667 20 MATRIX SIZE 422 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4379008 -4.4348893 -2.3103077 -2.2468073 -2.2453758 -2.2322380 -2.2305172 -2.2290668 -2.2282593 -0.5007954 -0.4905650 -0.4896547 0.1054304 0.3142683 0.4434622 0.5501394 0.5815687 0.5910266 0.6940519 0.6975093 0.7526948 0.7748759 0.8057196 0.8067215 0.8230014 0.8241913 0.8535030 0.8979183 0.9009158 0.9341914 0.9534142 0.9618836 0.9631911 0.9796100 0.9860843 1.0558899 1.1657855 1.1909810 1.2735853 1.3063019 1.3520387 1.3760670 1.4445498 1.5114536 1.5747924 1.6040435 1.6132022 1.6797790 1.7299894 1.7724761 1.7868575 1.9002840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 428 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 428 128 allocate hpanel 0.4 MB dimensions 428 128 allocate spanelus 0.4 MB dimensions 428 128 allocate slen 0.4 MB dimensions 428 128 allocate x2 0.4 MB dimensions 428 128 allocate legendre 5.4 MB dimensions 428 13 128 allocate al,bl (row) 0.1 MB dimensions 428 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 428 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2613.425 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1568.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 402.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 242.719 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.00000 0.25000 21 MATRIX SIZE 428 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4375319 -4.4352488 -2.3103121 -2.2443779 -2.2441233 -2.2319629 -2.2318099 -2.2315447 -2.2286847 -0.5030051 -0.5002341 -0.4865745 0.1469325 0.3160140 0.4848782 0.5389470 0.5539277 0.6236409 0.6247406 0.6851707 0.7310419 0.7663245 0.7758385 0.7887170 0.8014476 0.8176600 0.8723641 0.8925887 0.9359504 0.9398690 0.9478006 0.9605215 0.9689723 0.9887921 0.9929451 1.0467596 1.1054255 1.2885258 1.3049220 1.3467212 1.3738282 1.3905756 1.4310974 1.4864187 1.5361149 1.5801555 1.6461265 1.6820090 1.6998585 1.8040629 1.8777035 1.9268037 1.9636354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 429 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 429 128 allocate hpanel 0.4 MB dimensions 429 128 allocate spanelus 0.4 MB dimensions 429 128 allocate slen 0.4 MB dimensions 429 128 allocate x2 0.4 MB dimensions 429 128 allocate legendre 5.4 MB dimensions 429 13 128 allocate al,bl (row) 0.1 MB dimensions 429 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 429 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2631.786 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1579.072 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 404.890 Mflops Seclr4(Backtransform (CPU)) : 0.010 243.854 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.08333 0.25000 22 MATRIX SIZE 429 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4371648 -4.4356060 -2.3102417 -2.2448022 -2.2399421 -2.2362444 -2.2314518 -2.2311340 -2.2291079 -0.5090681 -0.4999613 -0.4874075 0.1789383 0.3212341 0.4960786 0.5250362 0.5747440 0.6066101 0.6465878 0.6489833 0.7282336 0.7384760 0.7589087 0.7664452 0.7822649 0.8221276 0.8782559 0.9029659 0.9362860 0.9422488 0.9449432 0.9592297 0.9685958 0.9792022 1.0070402 1.0584871 1.1355569 1.2520482 1.3054947 1.3487898 1.3610063 1.4187262 1.4592356 1.4823215 1.5339525 1.6086176 1.6578687 1.7166573 1.7402706 1.8289304 1.8573610 1.9122369 1.9623640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1279.427 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1919.141 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 393.670 Mflops Seclr4(Backtransform (CPU)) : 0.010 239.328 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.16667 0.25000 23 MATRIX SIZE 425 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4367395 -4.4360158 -2.3101792 -2.2454390 -2.2412543 -2.2349093 -2.2309482 -2.2306135 -2.2295585 -0.5124413 -0.4994645 -0.4911960 0.2035433 0.3254848 0.4779024 0.5510415 0.5874439 0.6124575 0.6286291 0.6545400 0.7045879 0.7389527 0.7454209 0.7515308 0.7710726 0.8300873 0.8793235 0.9178964 0.9329999 0.9421395 0.9429010 0.9535326 0.9574400 0.9862617 1.0142332 1.0610377 1.1777951 1.2262313 1.2874447 1.3124783 1.3594158 1.3940581 1.4446340 1.5198173 1.5618897 1.6590759 1.7151869 1.7224794 1.7421279 1.8221573 1.8653912 1.9351098 1.9803765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 426 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 426 128 allocate hpanel 0.4 MB dimensions 426 128 allocate spanelus 0.4 MB dimensions 426 128 allocate slen 0.4 MB dimensions 426 128 allocate x2 0.4 MB dimensions 426 128 allocate legendre 5.4 MB dimensions 426 13 128 allocate al,bl (row) 0.1 MB dimensions 426 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 426 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2576.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1546.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 396.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 240.456 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.25000 0.25000 24 MATRIX SIZE 426 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4363726 -4.4363717 -2.3101460 -2.2460494 -2.2454838 -2.2305499 -2.2305340 -2.2301790 -2.2299467 -0.5121596 -0.4990888 -0.4968384 0.2060090 0.3298954 0.4920185 0.5283094 0.6042342 0.6355827 0.6431490 0.6500961 0.6943387 0.7208066 0.7418889 0.7578365 0.7772887 0.8385959 0.8764013 0.9265892 0.9331458 0.9387468 0.9428082 0.9467426 0.9480835 0.9867666 1.0195289 1.0462304 1.1775032 1.2274904 1.2489973 1.3187319 1.3639084 1.3868012 1.4630122 1.5196737 1.5636185 1.6068940 1.7331110 1.7478979 1.7924472 1.7981378 1.9116410 1.9528008 1.9976498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 427 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 427 128 allocate hpanel 0.4 MB dimensions 427 128 allocate spanelus 0.4 MB dimensions 427 128 allocate slen 0.4 MB dimensions 427 128 allocate x2 0.4 MB dimensions 427 128 allocate legendre 5.4 MB dimensions 427 13 128 allocate al,bl (row) 0.1 MB dimensions 427 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 427 2 Time for al,bl (hamilt) : 0.0 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) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1557.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 384.467 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.58333 0.33333 0.25000 25 MATRIX SIZE 427 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4365778 -4.4361604 -2.3101369 -2.2480641 -2.2462399 -2.2303245 -2.2302454 -2.2298743 -2.2279753 -0.5086929 -0.5030741 -0.4988922 0.1990563 0.3322120 0.5072335 0.5231345 0.5963302 0.6458804 0.6607041 0.6675544 0.6902323 0.7016702 0.7422012 0.7535608 0.8007172 0.8463025 0.8688596 0.9272328 0.9324179 0.9359786 0.9398821 0.9459897 0.9463551 0.9839698 1.0135116 1.0352400 1.1653638 1.2407364 1.2455195 1.2993830 1.3671970 1.4064231 1.4365015 1.4986380 1.5965124 1.6554715 1.6669394 1.7367928 1.7908621 1.8357114 1.9002016 1.9367429 1.9491434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 420 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 420 128 allocate hpanel 0.4 MB dimensions 420 128 allocate spanelus 0.4 MB dimensions 420 128 allocate slen 0.4 MB dimensions 420 128 allocate x2 0.4 MB dimensions 420 128 allocate legendre 5.3 MB dimensions 420 13 128 allocate al,bl (row) 0.1 MB dimensions 420 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 420 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1234.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1852.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 395.136 Mflops Seclr4(Backtransform (CPU)) : 0.020 116.865 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.83333 0.25000 26 MATRIX SIZE 420 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4377412 -4.4350413 -2.3103584 -2.2466832 -2.2439120 -2.2321408 -2.2318047 -2.2292566 -2.2284331 -0.5010471 -0.4953000 -0.4892475 0.1264220 0.3118967 0.4657727 0.5348275 0.5796708 0.6050547 0.6518495 0.6809139 0.7438776 0.7683003 0.7965513 0.8058797 0.8160394 0.8313812 0.8566020 0.9014635 0.9229763 0.9394742 0.9553693 0.9608043 0.9645879 0.9834156 0.9949695 1.0307742 1.1390557 1.2415932 1.3000777 1.3043665 1.3659149 1.3802791 1.4553122 1.4698692 1.5483751 1.5994574 1.6259246 1.6938057 1.7001426 1.7975735 1.8230364 1.9285069 1.9790388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 430 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 430 128 allocate hpanel 0.4 MB dimensions 430 128 allocate spanelus 0.4 MB dimensions 430 128 allocate slen 0.4 MB dimensions 430 128 allocate x2 0.4 MB dimensions 430 128 allocate legendre 5.5 MB dimensions 430 13 128 allocate al,bl (row) 0.1 MB dimensions 430 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 430 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1590.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 392.627 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.33333 27 MATRIX SIZE 430 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4371951 -4.4355791 -2.3103483 -2.2426779 -2.2423296 -2.2338118 -2.2336396 -2.2310883 -2.2290317 -0.5094351 -0.5004064 -0.4856332 0.1810394 0.3118876 0.5209804 0.5214929 0.5561449 0.6042045 0.6438209 0.6579993 0.7203732 0.7413513 0.7521564 0.7705817 0.7734622 0.8174205 0.8907804 0.8970881 0.9376483 0.9405667 0.9459340 0.9603247 0.9700149 0.9777535 1.0231239 1.0834437 1.1193943 1.2521845 1.3017389 1.3215763 1.4031564 1.4112142 1.4218709 1.4969845 1.5632776 1.5830038 1.6574461 1.7039817 1.7067517 1.8163314 1.9083851 1.9466458 1.9550955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2558.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1535.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 393.670 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.08333 0.33333 28 MATRIX SIZE 425 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4367850 -4.4359764 -2.3102960 -2.2430643 -2.2385906 -2.2376305 -2.2332371 -2.2306125 -2.2294652 -0.5136495 -0.5000408 -0.4866487 0.2075140 0.3123760 0.4973151 0.5443857 0.5804842 0.6100576 0.6272809 0.6583530 0.7026509 0.7225692 0.7384506 0.7541860 0.7577473 0.8223649 0.8912445 0.9084117 0.9350516 0.9397620 0.9439009 0.9563225 0.9611956 0.9843089 1.0445482 1.0915568 1.1620487 1.2263258 1.2716519 1.3256867 1.3411673 1.4173336 1.4651359 1.4912642 1.5715711 1.6525478 1.6863457 1.7320650 1.7378224 1.8214830 1.8627247 1.9384647 1.9809101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1535.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 379.090 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.16667 0.33333 29 MATRIX SIZE 425 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4363769 -4.4363758 -2.3102636 -2.2437422 -2.2433265 -2.2327667 -2.2327371 -2.2302118 -2.2298471 -0.5139342 -0.4997441 -0.4908512 0.2151606 0.3149987 0.4968050 0.5411071 0.6003897 0.6214855 0.6276849 0.6454175 0.6898486 0.7264383 0.7344735 0.7481086 0.7639131 0.8295680 0.8892715 0.9219666 0.9328769 0.9389423 0.9431026 0.9503079 0.9552943 0.9928742 1.0465620 1.0727233 1.1658141 1.2342545 1.2405143 1.3176405 1.3471591 1.3910350 1.4744420 1.5224059 1.5677296 1.6193923 1.7061632 1.7576156 1.7763653 1.7997124 1.9236781 1.9501451 1.9909177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 427 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 427 128 allocate hpanel 0.4 MB dimensions 427 128 allocate spanelus 0.4 MB dimensions 427 128 allocate slen 0.4 MB dimensions 427 128 allocate x2 0.4 MB dimensions 427 128 allocate legendre 5.4 MB dimensions 427 13 128 allocate al,bl (row) 0.1 MB dimensions 427 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 427 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1297.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1946.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 399.254 Mflops Seclr4(Backtransform (CPU)) : 0.020 120.793 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.58333 0.25000 0.33333 30 MATRIX SIZE 427 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4366684 -4.4360779 -2.3102560 -2.2469660 -2.2440441 -2.2324037 -2.2303111 -2.2297513 -2.2291329 -0.5104248 -0.4996131 -0.4971542 0.2062124 0.3193102 0.5140505 0.5261970 0.5934958 0.6290798 0.6432819 0.6522064 0.6883546 0.7168797 0.7345756 0.7542404 0.7929407 0.8408733 0.8828209 0.9295868 0.9343055 0.9400220 0.9445507 0.9456628 0.9479425 0.9961140 1.0301419 1.0492726 1.1522139 1.2123987 1.2411038 1.3372134 1.3491765 1.4059576 1.4663430 1.4984075 1.5634725 1.6312832 1.6991365 1.7244242 1.7876822 1.8225680 1.9394738 1.9511283 1.9678917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2540.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 238.203 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.66667 0.33333 0.33333 31 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4367761 -4.4359666 -2.3102558 -2.2482237 -2.2441982 -2.2322493 -2.2304209 -2.2296077 -2.2278299 -0.5045960 -0.5039979 -0.4994683 0.2005388 0.3208695 0.5076124 0.5447531 0.5762804 0.6326442 0.6550239 0.6558395 0.6961255 0.6997157 0.7446911 0.7577142 0.8012371 0.8519667 0.8770083 0.9317542 0.9333771 0.9397716 0.9408610 0.9462209 0.9552779 0.9947972 1.0126188 1.0394133 1.1513599 1.2254082 1.2312987 1.3328051 1.3497928 1.3786731 1.4814063 1.5040222 1.5749844 1.6558796 1.6777356 1.7158248 1.7875969 1.7930316 1.9116052 1.9540851 1.9942327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 238.203 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.75000 0.33333 32 MATRIX SIZE 424 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4374905 -4.4352856 -2.3103960 -2.2459938 -2.2420735 -2.2340601 -2.2314212 -2.2300703 -2.2287167 -0.5028637 -0.5003006 -0.4882718 0.1556578 0.3101633 0.4951788 0.5234604 0.5769937 0.6158587 0.6223256 0.6607769 0.7328498 0.7515339 0.7800741 0.7934742 0.8044709 0.8218050 0.8743737 0.9048682 0.9362484 0.9446944 0.9504375 0.9589673 0.9746764 0.9824785 0.9972225 1.0459457 1.1244908 1.2561928 1.2989562 1.3249029 1.3504243 1.4202599 1.4484256 1.4885161 1.5156057 1.6016587 1.6313441 1.6822017 1.7208698 1.8242619 1.8583374 1.9328749 1.9736721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 420 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 420 128 allocate hpanel 0.4 MB dimensions 420 128 allocate spanelus 0.4 MB dimensions 420 128 allocate slen 0.4 MB dimensions 420 128 allocate x2 0.4 MB dimensions 420 128 allocate legendre 5.3 MB dimensions 420 13 128 allocate al,bl (row) 0.1 MB dimensions 420 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 420 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1481.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 379.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.83333 0.33333 33 MATRIX SIZE 420 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4375991 -4.4351776 -2.3104151 -2.2472564 -2.2419035 -2.2341725 -2.2315472 -2.2287603 -2.2285739 -0.5013137 -0.4953916 -0.4931485 0.1457352 0.3090595 0.4853680 0.5199085 0.5961998 0.6076154 0.6384251 0.6433409 0.7414612 0.7524115 0.7935502 0.7990940 0.8108867 0.8426964 0.8617522 0.9143840 0.9304226 0.9442622 0.9583197 0.9608117 0.9697716 0.9880073 1.0033918 1.0063669 1.1687731 1.2170248 1.2533435 1.3295908 1.3690990 1.4003289 1.4630482 1.4939241 1.5100722 1.5911028 1.6358285 1.6902281 1.7191939 1.8212771 1.8599597 1.9087254 1.9845040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 430 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 430 128 allocate hpanel 0.4 MB dimensions 430 128 allocate spanelus 0.4 MB dimensions 430 128 allocate slen 0.4 MB dimensions 430 128 allocate x2 0.4 MB dimensions 430 128 allocate legendre 5.5 MB dimensions 430 13 128 allocate al,bl (row) 0.1 MB dimensions 430 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 430 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2650.233 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1987.675 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 392.627 Mflops Seclr4(Backtransform (CPU)) : 0.010 244.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.41667 34 MATRIX SIZE 430 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4367997 -4.4359665 -2.3103749 -2.2406059 -2.2402430 -2.2359915 -2.2357136 -2.2305487 -2.2294682 -0.5140786 -0.5003935 -0.4849383 0.2113247 0.3044114 0.5062776 0.5558278 0.5623035 0.6070572 0.6327483 0.6660047 0.6827999 0.7285450 0.7319100 0.7443274 0.7637643 0.8178446 0.9004928 0.9016342 0.9356209 0.9376737 0.9447985 0.9567300 0.9614912 0.9824281 1.0639158 1.1270671 1.1483024 1.2207049 1.2746607 1.2771659 1.3652607 1.4041588 1.4684804 1.4946910 1.5913766 1.6559590 1.6752540 1.7247489 1.7485506 1.7982305 1.8862704 1.9204585 1.9712705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 427 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 427 128 allocate hpanel 0.4 MB dimensions 427 128 allocate spanelus 0.4 MB dimensions 427 128 allocate slen 0.4 MB dimensions 427 128 allocate x2 0.4 MB dimensions 427 128 allocate legendre 5.4 MB dimensions 427 13 128 allocate al,bl (row) 0.1 MB dimensions 427 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 427 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2595.149 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1557.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 415.224 Mflops Seclr4(Backtransform (CPU)) : 0.010 241.586 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.08333 0.41667 35 MATRIX SIZE 427 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4363808 -4.4363797 -2.3103525 -2.2410809 -2.2408043 -2.2353814 -2.2353234 -2.2302258 -2.2297682 -0.5152543 -0.5002067 -0.4863534 0.2221906 0.3036861 0.5005041 0.5507392 0.5919550 0.6126388 0.6303996 0.6413925 0.6994174 0.7002267 0.7366589 0.7428377 0.7562163 0.8214697 0.8973259 0.9125267 0.9343603 0.9359683 0.9441966 0.9526527 0.9599342 0.9874447 1.0777223 1.1090134 1.1758273 1.2210855 1.2333455 1.2999830 1.3280478 1.4134873 1.4722993 1.4968413 1.5997007 1.6633454 1.6941404 1.7478456 1.7766363 1.8012249 1.8690757 1.9148332 1.9625533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 423 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 423 128 allocate hpanel 0.4 MB dimensions 423 128 allocate spanelus 0.4 MB dimensions 423 128 allocate slen 0.4 MB dimensions 423 128 allocate x2 0.4 MB dimensions 423 128 allocate legendre 5.4 MB dimensions 423 13 128 allocate al,bl (row) 0.1 MB dimensions 423 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 423 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1513.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 403.664 Mflops Seclr4(Backtransform (CPU)) : 0.010 232.608 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.58333 0.16667 0.41667 36 MATRIX SIZE 423 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4367390 -4.4360146 -2.3103487 -2.2452285 -2.2414404 -2.2348881 -2.2309566 -2.2303722 -2.2295875 -0.5122207 -0.5001395 -0.4911044 0.2118032 0.3087039 0.5112718 0.5355713 0.5951114 0.6134856 0.6279359 0.6432554 0.6946996 0.7195940 0.7339885 0.7532959 0.7818838 0.8292501 0.8914776 0.9240884 0.9344525 0.9396112 0.9450597 0.9507881 0.9545959 0.9970061 1.0627260 1.0660128 1.1520664 1.1963475 1.2518433 1.3248336 1.3582914 1.3931663 1.4827789 1.5025828 1.5497811 1.6468386 1.6925307 1.7269680 1.7651265 1.8395297 1.8927530 1.9274754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1535.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 365.551 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.66667 0.25000 0.41667 37 MATRIX SIZE 425 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4369480 -4.4358050 -2.3103557 -2.2477199 -2.2417356 -2.2346364 -2.2305884 -2.2293974 -2.2283789 -0.5060766 -0.5001983 -0.4979857 0.1995661 0.3123935 0.5052189 0.5503755 0.5745212 0.6157411 0.6370242 0.6451377 0.7002633 0.7162810 0.7490269 0.7663753 0.7980880 0.8489573 0.8820650 0.9300746 0.9344776 0.9435207 0.9463253 0.9495043 0.9592531 1.0007900 1.0244677 1.0387584 1.1518695 1.1928335 1.2380039 1.3313464 1.3691760 1.3811447 1.4786389 1.5085783 1.5615047 1.6621296 1.6744136 1.7093668 1.7260619 1.8243989 1.9144973 1.9591423 1.9897616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 427 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 427 128 allocate hpanel 0.4 MB dimensions 427 128 allocate spanelus 0.4 MB dimensions 427 128 allocate slen 0.4 MB dimensions 427 128 allocate x2 0.4 MB dimensions 427 128 allocate legendre 5.4 MB dimensions 427 13 128 allocate al,bl (row) 0.1 MB dimensions 427 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 427 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2595.149 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1557.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 399.254 Mflops Seclr4(Backtransform (CPU)) : 0.010 241.586 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.66667 0.41667 38 MATRIX SIZE 427 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4371650 -4.4356042 -2.3104103 -2.2447465 -2.2399259 -2.2363051 -2.2314620 -2.2309324 -2.2290741 -0.5089722 -0.5006063 -0.4872949 0.1873794 0.3071929 0.5137040 0.5279592 0.5786455 0.5974116 0.6378735 0.6405606 0.7223036 0.7279872 0.7592256 0.7679119 0.7854480 0.8195017 0.8888748 0.9090679 0.9371952 0.9428477 0.9469097 0.9586783 0.9639322 0.9854503 1.0299616 1.0794339 1.1354453 1.2216814 1.2827829 1.3312604 1.3571579 1.4176809 1.4664095 1.4734424 1.5497994 1.6316882 1.6577951 1.6856160 1.7349179 1.8213696 1.8806263 1.9266501 1.9996252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 420 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 420 128 allocate hpanel 0.4 MB dimensions 420 128 allocate spanelus 0.4 MB dimensions 420 128 allocate slen 0.4 MB dimensions 420 128 allocate x2 0.4 MB dimensions 420 128 allocate legendre 5.3 MB dimensions 420 13 128 allocate al,bl (row) 0.1 MB dimensions 420 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 420 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1852.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 379.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.75000 0.41667 39 MATRIX SIZE 420 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4373731 -4.4353949 -2.3104353 -2.2472143 -2.2396219 -2.2365314 -2.2311729 -2.2289425 -2.2287704 -0.5023092 -0.4999805 -0.4929127 0.1704857 0.3079907 0.5002196 0.5232770 0.5988615 0.6097530 0.6189815 0.6326816 0.7284998 0.7375255 0.7770079 0.7919142 0.8003183 0.8416984 0.8744427 0.9189732 0.9360976 0.9466187 0.9548260 0.9565351 0.9780895 0.9902074 1.0000777 1.0285514 1.1584931 1.2103067 1.2514345 1.3266583 1.3593776 1.4282568 1.4501831 1.5122728 1.5235529 1.6002059 1.6484240 1.6845471 1.7375298 1.8362876 1.8718263 1.9130718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 428 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 428 128 allocate hpanel 0.4 MB dimensions 428 128 allocate spanelus 0.4 MB dimensions 428 128 allocate slen 0.4 MB dimensions 428 128 allocate x2 0.4 MB dimensions 428 128 allocate legendre 5.4 MB dimensions 428 13 128 allocate al,bl (row) 0.1 MB dimensions 428 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 428 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2613.425 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1568.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 402.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 242.719 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.00000 0.50000 40 MATRIX SIZE 428 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4363823 -4.4363820 -2.3103848 -2.2384739 -2.2381615 -2.2379819 -2.2379742 -2.2302479 -2.2297493 -0.5157368 -0.5003827 -0.4846828 0.2249062 0.2993979 0.4998274 0.5665486 0.5743077 0.6172188 0.6224916 0.6557947 0.6785501 0.7146712 0.7254126 0.7357529 0.7619026 0.8177958 0.9035721 0.9042244 0.9348917 0.9349418 0.9441703 0.9536964 0.9615354 0.9836071 1.0847742 1.1525430 1.1773028 1.1934054 1.2515068 1.2613203 1.3389857 1.4061616 1.4849927 1.4949211 1.5972651 1.6586423 1.7349175 1.7711387 1.7719393 1.8065485 1.8094693 1.8707079 1.9757865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1524.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 238.203 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.58333 0.08333 0.50000 41 MATRIX SIZE 424 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4367838 -4.4359775 -2.3103932 -2.2429961 -2.2386645 -2.2376192 -2.2332262 -2.2304680 -2.2295054 -0.5135564 -0.5004299 -0.4865826 0.2134946 0.3030794 0.5075418 0.5462542 0.5867942 0.6037526 0.6244224 0.6498282 0.6962463 0.7142036 0.7411584 0.7541833 0.7629986 0.8203588 0.8966271 0.9127690 0.9354663 0.9375894 0.9455411 0.9546968 0.9593644 0.9880340 1.0699353 1.1040090 1.1653792 1.2010334 1.2490416 1.3077644 1.3484013 1.4128667 1.4694206 1.4853579 1.5909924 1.6619526 1.6740843 1.7342910 1.7567857 1.8053457 1.8667649 1.9374996 1.9732810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 423 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 423 128 allocate hpanel 0.4 MB dimensions 423 128 allocate spanelus 0.4 MB dimensions 423 128 allocate slen 0.4 MB dimensions 423 128 allocate x2 0.4 MB dimensions 423 128 allocate legendre 5.4 MB dimensions 423 13 128 allocate al,bl (row) 0.1 MB dimensions 423 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 423 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1513.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 388.138 Mflops Seclr4(Backtransform (CPU)) : 0.010 232.608 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.3, HORB = 0.0, DIAG = 0.3 K= 0.66667 0.16667 0.50000 42 MATRIX SIZE 423 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4370804 -4.4356805 -2.3104110 -2.2465212 -2.2390264 -2.2372432 -2.2307738 -2.2296411 -2.2291703 -0.5077517 -0.5005013 -0.4918790 0.1947780 0.3074860 0.5056462 0.5399246 0.5876240 0.6079660 0.6190731 0.6394772 0.7115575 0.7281729 0.7493793 0.7698470 0.7977813 0.8329210 0.8860596 0.9218516 0.9362013 0.9456499 0.9487011 0.9535080 0.9595798 0.9968503 1.0330566 1.0542883 1.1570455 1.1814847 1.2639107 1.3232435 1.3649028 1.4134015 1.4644905 1.4935836 1.5426249 1.6618805 1.6708086 1.6922767 1.7286484 1.8436109 1.8846494 1.9098645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2558.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1535.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 393.670 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.75000 0.25000 0.50000 43 MATRIX SIZE 425 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4371889 -4.4355736 -2.3104212 -2.2478047 -2.2391627 -2.2371214 -2.2308840 -2.2291124 -2.2282793 -0.5020346 -0.4995521 -0.4983461 0.1866976 0.3088590 0.4991112 0.5433379 0.5836545 0.6112714 0.6239780 0.6344065 0.7155957 0.7232886 0.7726194 0.7811244 0.7940073 0.8533121 0.8767953 0.9264213 0.9358737 0.9455502 0.9503141 0.9542598 0.9770774 0.9994588 1.0137329 1.0173329 1.1739559 1.1858963 1.2274791 1.3263008 1.3600911 1.4091095 1.4642302 1.5150948 1.5617666 1.6373379 1.6515859 1.6924669 1.7181475 1.8362809 1.8849921 1.9570457 1.9933565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1524.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.16667 0.16667 44 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4375994 -4.4351798 -2.3102039 -2.2472904 -2.2419282 -2.2341245 -2.2318161 -2.2287589 -2.2286112 -0.5002093 -0.4958797 -0.4931451 0.1367293 0.3252424 0.4676212 0.5172602 0.6012574 0.6099016 0.6432288 0.6582015 0.7543258 0.7644323 0.7904261 0.8025954 0.8038985 0.8373186 0.8476376 0.9103204 0.9220938 0.9410175 0.9581571 0.9615894 0.9617476 0.9753998 0.9994372 0.9998389 1.1745145 1.2183820 1.2828594 1.3062200 1.3836700 1.3987652 1.4695336 1.5052324 1.5066583 1.6431142 1.6635739 1.6781587 1.7363376 1.8004798 1.8058491 1.8912044 1.9352519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2540.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1524.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.25000 0.16667 45 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4371873 -4.4355734 -2.3100803 -2.2479649 -2.2389977 -2.2371171 -2.2312467 -2.2291505 -2.2282700 -0.5021020 -0.4991256 -0.4978631 0.1728811 0.3389962 0.4602484 0.5367097 0.5797737 0.6304010 0.6306640 0.6412220 0.7369875 0.7433537 0.7746268 0.7927741 0.7950830 0.8445211 0.8529950 0.9217850 0.9330103 0.9435421 0.9575194 0.9583379 0.9629277 0.9711180 0.9720627 1.0100963 1.1877123 1.2559866 1.2562911 1.3248834 1.3530695 1.3942545 1.4031877 1.5763875 1.5979388 1.6179175 1.6811179 1.7340910 1.7426782 1.8126153 1.8365615 1.8480811 1.9376787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 431 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 431 128 allocate hpanel 0.4 MB dimensions 431 128 allocate spanelus 0.4 MB dimensions 431 128 allocate slen 0.4 MB dimensions 431 128 allocate x2 0.4 MB dimensions 431 128 allocate legendre 5.5 MB dimensions 431 13 128 allocate al,bl (row) 0.1 MB dimensions 431 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 431 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1334.383 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 533.753 Mflops Seclr4(Backtransform (CPU)) : 0.010 246.133 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.33333 0.16667 46 MATRIX SIZE 431 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4367776 -4.4359688 -2.3099837 -2.2486309 -2.2438208 -2.2322763 -2.2307068 -2.2296670 -2.2278519 -0.5066028 -0.5025132 -0.4984423 0.1924627 0.3521101 0.4583893 0.5244202 0.5880200 0.6387944 0.6519695 0.6549220 0.7176018 0.7252070 0.7651895 0.7896951 0.7981530 0.8251143 0.8607566 0.9273860 0.9309729 0.9387766 0.9486341 0.9497009 0.9515910 0.9664992 0.9882691 1.0151936 1.2043868 1.2242150 1.2791149 1.2964210 1.3685066 1.3907930 1.4048347 1.5770743 1.5982320 1.6275414 1.7147636 1.7315097 1.7724984 1.7819046 1.8621291 1.9123007 1.9599362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 423 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 423 128 allocate hpanel 0.4 MB dimensions 423 128 allocate spanelus 0.4 MB dimensions 423 128 allocate slen 0.4 MB dimensions 423 128 allocate x2 0.4 MB dimensions 423 128 allocate legendre 5.4 MB dimensions 423 13 128 allocate al,bl (row) 0.1 MB dimensions 423 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 423 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2522.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1513.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 388.138 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.41667 0.16667 47 MATRIX SIZE 423 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4364749 -4.4362555 -2.3099295 -2.2491166 -2.2472703 -2.2302877 -2.2300355 -2.2286678 -2.2275227 -0.5091201 -0.5058611 -0.4979037 0.1912880 0.3613224 0.4862698 0.4872348 0.6277562 0.6538546 0.6622386 0.6652331 0.7046326 0.7085143 0.7802269 0.7855520 0.7965087 0.8033007 0.8609733 0.9219112 0.9306285 0.9334639 0.9379215 0.9441330 0.9497284 0.9649079 1.0046955 1.0173008 1.1856241 1.2350340 1.2609502 1.2772690 1.3907584 1.4100565 1.4656190 1.4702694 1.6087007 1.6392319 1.6909880 1.7672099 1.7802490 1.8048341 1.8697238 1.9092670 1.9573199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 428 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 428 128 allocate hpanel 0.4 MB dimensions 428 128 allocate spanelus 0.4 MB dimensions 428 128 allocate slen 0.4 MB dimensions 428 128 allocate x2 0.4 MB dimensions 428 128 allocate legendre 5.4 MB dimensions 428 13 128 allocate al,bl (row) 0.1 MB dimensions 428 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 428 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2613.425 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1568.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 402.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 242.719 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.16667 48 MATRIX SIZE 428 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4363645 -4.4363635 -2.3099150 -2.2493260 -2.2484927 -2.2302142 -2.2301537 -2.2274004 -2.2273823 -0.5098898 -0.5070771 -0.4977252 0.1877517 0.3642276 0.4741908 0.5070782 0.6280788 0.6617707 0.6729447 0.6827344 0.6952370 0.6998399 0.7559815 0.7958675 0.8034369 0.8093558 0.8518232 0.9195299 0.9254183 0.9270713 0.9406239 0.9424127 0.9493725 0.9645278 1.0110878 1.0177047 1.1711565 1.2356280 1.2735139 1.2799688 1.3877947 1.4080632 1.4094432 1.5527298 1.5967778 1.6040480 1.7369779 1.7574244 1.7701187 1.8091875 1.8532238 1.8954766 1.9085323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 429 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 429 128 allocate hpanel 0.4 MB dimensions 429 128 allocate spanelus 0.4 MB dimensions 429 128 allocate slen 0.4 MB dimensions 429 128 allocate x2 0.4 MB dimensions 429 128 allocate legendre 5.4 MB dimensions 429 13 128 allocate al,bl (row) 0.1 MB dimensions 429 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 429 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1315.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 457.702 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 1.00000 0.16667 49 MATRIX SIZE 429 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.4380156 -4.4347808 -2.3103488 -2.2466249 -2.2466249 -2.2324067 -2.2292305 -2.2292305 -2.2280869 -0.5010302 -0.4883783 -0.4883783 0.0934605 0.3100038 0.4329705 0.5747159 0.5747159 0.5759734 0.7328811 0.7328811 0.7339768 0.7457435 0.8183504 0.8189432 0.8189432 0.8253177 0.8636681 0.8893772 0.8893772 0.9299282 0.9507164 0.9636645 0.9636645 0.9764150 0.9832452 1.1053325 1.1816549 1.1816549 1.2022468 1.2651205 1.3805234 1.4113854 1.4113854 1.5044279 1.5866792 1.5866792 1.6317059 1.6726828 1.7384818 1.7384818 1.8153563 1.8848557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 420 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 420 128 allocate hpanel 0.4 MB dimensions 420 128 allocate spanelus 0.4 MB dimensions 420 128 allocate slen 0.4 MB dimensions 420 128 allocate x2 0.4 MB dimensions 420 128 allocate legendre 5.3 MB dimensions 420 13 128 allocate al,bl (row) 0.1 MB dimensions 420 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 420 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1481.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 379.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.16667 0.25000 50 MATRIX SIZE 420 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4373726 -4.4353961 -2.3102209 -2.2472576 -2.2396604 -2.2364708 -2.2314084 -2.2289452 -2.2287788 -0.5019490 -0.4996637 -0.4930060 0.1611358 0.3245290 0.4799269 0.5202772 0.6030790 0.6109645 0.6264401 0.6425860 0.7384160 0.7483262 0.7829788 0.7874139 0.8127015 0.8287267 0.8588613 0.9144403 0.9337936 0.9443855 0.9559714 0.9578031 0.9688123 0.9789257 0.9837014 1.0187196 1.1624917 1.2465488 1.2641827 1.3283703 1.3669151 1.3955836 1.4551865 1.5276476 1.5364955 1.6240454 1.6502400 1.6948908 1.7528777 1.8141726 1.8398843 1.8760920 1.9644175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1535.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 639.714 Mflops Seclr4(Backtransform (CPU)) : 0.020 119.664 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.25000 0.25000 51 MATRIX SIZE 425 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4369477 -4.4358046 -2.3100850 -2.2479391 -2.2414983 -2.2346392 -2.2308799 -2.2294287 -2.2283848 -0.5066359 -0.4990844 -0.4979534 0.1894080 0.3381680 0.4643889 0.5517433 0.5674210 0.6272207 0.6393575 0.6476443 0.7187074 0.7315076 0.7663919 0.7804989 0.8097298 0.8236692 0.8632329 0.9253298 0.9325346 0.9423872 0.9517514 0.9527401 0.9551309 0.9758323 0.9889213 1.0217042 1.1907180 1.2211288 1.2777172 1.3177557 1.3722641 1.3842213 1.4085951 1.5686770 1.5909293 1.6554676 1.6926708 1.6983171 1.7344209 1.8084065 1.8712199 1.8981555 1.9645330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 430 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 430 128 allocate hpanel 0.4 MB dimensions 430 128 allocate spanelus 0.4 MB dimensions 430 128 allocate slen 0.4 MB dimensions 430 128 allocate x2 0.4 MB dimensions 430 128 allocate legendre 5.5 MB dimensions 430 13 128 allocate al,bl (row) 0.1 MB dimensions 430 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 430 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1325.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 407.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.33333 0.25000 52 MATRIX SIZE 430 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4365795 -4.4361605 -2.3099909 -2.2485391 -2.2457943 -2.2304288 -2.2302783 -2.2299018 -2.2279981 -0.5092201 -0.5028866 -0.4983049 0.1954239 0.3512143 0.4758643 0.5089885 0.6132992 0.6398960 0.6511817 0.6639869 0.7061007 0.7150453 0.7703817 0.7811166 0.7908840 0.8211465 0.8629161 0.9254489 0.9338808 0.9364203 0.9411111 0.9452105 0.9483764 0.9699760 1.0034006 1.0204289 1.1877269 1.2221311 1.2748043 1.2874614 1.3837630 1.4043585 1.4382161 1.5260257 1.5907154 1.6061721 1.7215702 1.7515477 1.7723903 1.7932450 1.8766758 1.9150140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1919.141 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 393.670 Mflops Seclr4(Backtransform (CPU)) : 0.010 239.328 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.41667 0.25000 53 MATRIX SIZE 425 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4363650 -4.4363638 -2.3099455 -2.2489598 -2.2481291 -2.2301851 -2.2301347 -2.2277573 -2.2277387 -0.5094719 -0.5064659 -0.4979036 0.1902190 0.3586053 0.4845338 0.5017078 0.6272151 0.6506237 0.6725708 0.6756554 0.6984004 0.7016218 0.7607480 0.7792995 0.8011299 0.8256563 0.8503115 0.9222493 0.9281643 0.9310705 0.9400305 0.9420517 0.9472824 0.9669889 1.0108016 1.0193735 1.1680800 1.2486574 1.2675872 1.2724488 1.3970870 1.4137558 1.4218561 1.5151371 1.5849464 1.6438534 1.6782120 1.7548414 1.7862634 1.8270514 1.8736888 1.8862710 1.9363727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 421 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 421 128 allocate hpanel 0.4 MB dimensions 421 128 allocate spanelus 0.4 MB dimensions 421 128 allocate slen 0.4 MB dimensions 421 128 allocate x2 0.4 MB dimensions 421 128 allocate legendre 5.3 MB dimensions 421 13 128 allocate al,bl (row) 0.1 MB dimensions 421 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 421 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2487.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1865.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 382.659 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.91667 0.25000 54 MATRIX SIZE 421 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4379557 -4.4348360 -2.3104448 -2.2463710 -2.2463277 -2.2321708 -2.2295138 -2.2295068 -2.2281731 -0.5015067 -0.4902608 -0.4880444 0.1043757 0.3038795 0.4462332 0.5640528 0.5680956 0.5879313 0.6900985 0.7218886 0.7248297 0.7602669 0.8119098 0.8178932 0.8259714 0.8427193 0.8584649 0.8942002 0.9050878 0.9332133 0.9523697 0.9641239 0.9659482 0.9826146 0.9864136 1.0788030 1.1437538 1.2195007 1.2526981 1.2866541 1.3587978 1.3913112 1.4013224 1.5191803 1.5683668 1.5691408 1.5911801 1.6799673 1.7461559 1.7834069 1.7951147 1.9106977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1270.417 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 376.420 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.16667 0.33333 55 MATRIX SIZE 424 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4370794 -4.4356827 -2.3102415 -2.2466209 -2.2389333 -2.2372649 -2.2309548 -2.2296344 -2.2292005 -0.5079369 -0.4998218 -0.4919705 0.1869975 0.3214001 0.4851029 0.5407723 0.5886412 0.6071649 0.6264907 0.6440398 0.7181537 0.7391811 0.7628685 0.7683761 0.8045311 0.8179534 0.8754432 0.9172844 0.9355187 0.9443503 0.9481400 0.9556566 0.9607822 0.9845765 1.0050832 1.0451146 1.1620070 1.2157266 1.2922368 1.3234261 1.3625660 1.4127747 1.4351898 1.5226134 1.5538128 1.6529298 1.6657621 1.7015839 1.7294220 1.8340791 1.8651323 1.8883379 1.9954041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 429 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 429 128 allocate hpanel 0.4 MB dimensions 429 128 allocate spanelus 0.4 MB dimensions 429 128 allocate slen 0.4 MB dimensions 429 128 allocate x2 0.4 MB dimensions 429 128 allocate legendre 5.4 MB dimensions 429 13 128 allocate al,bl (row) 0.1 MB dimensions 429 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 429 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2631.786 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1973.840 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 375.969 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.25000 0.33333 56 MATRIX SIZE 429 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4366704 -4.4360781 -2.3101099 -2.2472342 -2.2437840 -2.2324000 -2.2305020 -2.2297470 -2.2291533 -0.5107139 -0.4989938 -0.4971951 0.2011970 0.3339026 0.4798132 0.5341847 0.5966526 0.6252299 0.6448332 0.6483252 0.7028219 0.7243831 0.7591854 0.7649535 0.7891217 0.8245266 0.8740410 0.9265642 0.9317850 0.9412791 0.9442056 0.9482837 0.9497850 0.9822825 1.0131002 1.0351447 1.1785092 1.2122556 1.2739224 1.3205446 1.3723051 1.3841818 1.4508277 1.5414280 1.5727947 1.6076496 1.7151121 1.7368453 1.7437575 1.8112269 1.8898285 1.9534593 1.9842594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 423 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 423 128 allocate hpanel 0.4 MB dimensions 423 128 allocate spanelus 0.4 MB dimensions 423 128 allocate slen 0.4 MB dimensions 423 128 allocate x2 0.4 MB dimensions 423 128 allocate legendre 5.4 MB dimensions 423 13 128 allocate al,bl (row) 0.1 MB dimensions 423 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 423 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1513.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 388.138 Mflops Seclr4(Backtransform (CPU)) : 0.010 237.081 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.33333 0.33333 57 MATRIX SIZE 423 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4363673 -4.4363662 -2.3100290 -2.2478213 -2.2471127 -2.2301786 -2.2300701 -2.2288203 -2.2287923 -0.5103881 -0.5026843 -0.4983914 0.1969363 0.3453119 0.4973553 0.5032920 0.6252798 0.6342405 0.6545958 0.6664815 0.6991404 0.7095029 0.7560132 0.7720328 0.7881198 0.8337037 0.8631177 0.9259018 0.9350710 0.9367221 0.9383051 0.9424812 0.9457736 0.9752853 1.0138155 1.0273890 1.1629052 1.2446573 1.2587398 1.2882476 1.3884139 1.4173766 1.4606386 1.4887860 1.5724407 1.6176559 1.6922293 1.7377828 1.7897568 1.8376165 1.8929927 1.9038590 1.9937501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 238.203 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.58333 0.41667 0.33333 58 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4364739 -4.4362561 -2.3100041 -2.2486809 -2.2476739 -2.2302614 -2.2299939 -2.2286974 -2.2275046 -0.5078804 -0.5069370 -0.4981886 0.1926388 0.3494561 0.4912921 0.5117089 0.6132572 0.6528564 0.6698989 0.6749729 0.6954608 0.6984781 0.7559259 0.7661731 0.8069292 0.8374547 0.8493750 0.9265750 0.9272284 0.9351660 0.9398667 0.9426450 0.9447393 0.9718786 1.0125967 1.0231699 1.1586692 1.2589855 1.2609364 1.2792652 1.3927822 1.3983798 1.4337596 1.5321977 1.5647503 1.6403896 1.6819516 1.7387186 1.7607834 1.8569805 1.8712990 1.9105568 1.9519047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 422 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 422 128 allocate hpanel 0.4 MB dimensions 422 128 allocate spanelus 0.4 MB dimensions 422 128 allocate slen 0.4 MB dimensions 422 128 allocate x2 0.4 MB dimensions 422 128 allocate legendre 5.4 MB dimensions 422 13 128 allocate al,bl (row) 0.1 MB dimensions 422 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 422 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2505.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1503.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 400.808 Mflops Seclr4(Backtransform (CPU)) : 0.010 231.509 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.83333 0.33333 59 MATRIX SIZE 422 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4377916 -4.4349939 -2.3105206 -2.2455946 -2.2454710 -2.2318128 -2.2304165 -2.2304030 -2.2283559 -0.5018932 -0.4953621 -0.4873271 0.1273598 0.3006462 0.4694992 0.5559165 0.5576266 0.6022478 0.6457110 0.6997822 0.7160071 0.7685864 0.7993892 0.8065455 0.8206952 0.8374841 0.8701083 0.8983237 0.9293403 0.9385192 0.9528040 0.9613272 0.9693020 0.9913464 0.9923651 1.0566854 1.1129521 1.2816451 1.3009139 1.3086391 1.3281440 1.3612426 1.4251062 1.4875211 1.5478181 1.5615506 1.6069951 1.6909518 1.7082744 1.8060016 1.8447544 1.9369915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 420 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 420 128 allocate hpanel 0.4 MB dimensions 420 128 allocate spanelus 0.4 MB dimensions 420 128 allocate slen 0.4 MB dimensions 420 128 allocate x2 0.4 MB dimensions 420 128 allocate legendre 5.3 MB dimensions 420 13 128 allocate al,bl (row) 0.1 MB dimensions 420 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 420 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1852.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 379.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.91667 0.33333 60 MATRIX SIZE 420 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4379011 -4.4348874 -2.3105685 -2.2468136 -2.2453606 -2.2319251 -2.2305300 -2.2290799 -2.2282103 -0.5021065 -0.4902804 -0.4895114 0.1164148 0.2968243 0.4595666 0.5499882 0.5765905 0.5889977 0.6775968 0.6814614 0.7369532 0.7504599 0.8072699 0.8150586 0.8421533 0.8453779 0.8617396 0.9060218 0.9137523 0.9368548 0.9552086 0.9630151 0.9684401 0.9895828 0.9912421 1.0575399 1.1598215 1.1990554 1.2970073 1.3105046 1.3250349 1.3659174 1.4243914 1.4897287 1.5423082 1.5601788 1.5834838 1.6913188 1.7412820 1.8023255 1.8231496 1.9262292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 426 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 426 128 allocate hpanel 0.4 MB dimensions 426 128 allocate spanelus 0.4 MB dimensions 426 128 allocate slen 0.4 MB dimensions 426 128 allocate x2 0.4 MB dimensions 426 128 allocate legendre 5.4 MB dimensions 426 13 128 allocate al,bl (row) 0.1 MB dimensions 426 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 426 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2576.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1546.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 396.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.16667 0.41667 61 MATRIX SIZE 426 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4367395 -4.4360162 -2.3102576 -2.2453494 -2.2413438 -2.2349132 -2.2309568 -2.2305070 -2.2295659 -0.5123623 -0.4997461 -0.4911641 0.2074761 0.3163066 0.4954324 0.5425166 0.5974078 0.6119283 0.6218169 0.6479393 0.7006364 0.7335208 0.7371041 0.7568680 0.7780736 0.8207891 0.8872285 0.9203673 0.9342476 0.9405769 0.9443839 0.9526028 0.9547470 0.9896152 1.0392072 1.0641534 1.1646238 1.2067841 1.2745063 1.3221772 1.3520148 1.4067362 1.4626955 1.5155657 1.5544093 1.6536935 1.6909992 1.7160643 1.7451756 1.8243865 1.8971018 1.9256199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 423 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 423 128 allocate hpanel 0.4 MB dimensions 423 128 allocate spanelus 0.4 MB dimensions 423 128 allocate slen 0.4 MB dimensions 423 128 allocate x2 0.4 MB dimensions 423 128 allocate legendre 5.4 MB dimensions 423 13 128 allocate al,bl (row) 0.1 MB dimensions 423 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 423 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1261.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1892.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 388.138 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.25000 0.41667 62 MATRIX SIZE 423 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4363720 -4.4363711 -2.3101451 -2.2460451 -2.2454764 -2.2305400 -2.2305278 -2.2301914 -2.2299200 -0.5121493 -0.4990530 -0.4968772 0.2061685 0.3288439 0.5014526 0.5188071 0.6164378 0.6279923 0.6380106 0.6468856 0.6954374 0.7208360 0.7424516 0.7672265 0.7764476 0.8277145 0.8804312 0.9273286 0.9333727 0.9399839 0.9423364 0.9456373 0.9482810 0.9877270 1.0311406 1.0415035 1.1539983 1.2373100 1.2457615 1.3266873 1.3718153 1.3863253 1.4959136 1.5205127 1.5543479 1.5771435 1.7061544 1.7434358 1.7638394 1.8396245 1.9154909 1.9656392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2558.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1535.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 393.670 Mflops Seclr4(Backtransform (CPU)) : 0.010 239.328 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.58333 0.33333 0.41667 63 MATRIX SIZE 425 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4365775 -4.4361588 -2.3100898 -2.2482282 -2.2460764 -2.2303348 -2.2302526 -2.2298557 -2.2279822 -0.5087275 -0.5031722 -0.4986665 0.1978355 0.3378851 0.4970515 0.5188534 0.6034941 0.6450005 0.6514599 0.6652224 0.6947542 0.7060954 0.7569303 0.7625605 0.8002937 0.8342872 0.8670733 0.9287177 0.9337598 0.9383501 0.9400928 0.9444000 0.9448591 0.9803945 1.0157025 1.0283033 1.1534294 1.2363595 1.2537762 1.3075511 1.3746784 1.4107515 1.4586774 1.5192110 1.5535324 1.6404142 1.6739599 1.7273306 1.7708680 1.8292024 1.8988593 1.9349067 1.9969943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 427 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 427 128 allocate hpanel 0.4 MB dimensions 427 128 allocate spanelus 0.4 MB dimensions 427 128 allocate slen 0.4 MB dimensions 427 128 allocate x2 0.4 MB dimensions 427 128 allocate legendre 5.4 MB dimensions 427 13 128 allocate al,bl (row) 0.1 MB dimensions 427 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 427 2 Time for al,bl (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1297.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1946.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 399.254 Mflops Seclr4(Backtransform (CPU)) : 0.020 120.793 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.75000 0.41667 64 MATRIX SIZE 427 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4375325 -4.4352480 -2.3105574 -2.2443309 -2.2441180 -2.2319984 -2.2318080 -2.2312748 -2.2286525 -0.5033941 -0.5007477 -0.4863969 0.1583476 0.2992937 0.4989294 0.5442144 0.5567494 0.6100149 0.6186319 0.6717393 0.7106969 0.7610857 0.7805394 0.7872226 0.8027214 0.8265666 0.8867966 0.9025174 0.9412501 0.9417388 0.9493215 0.9601083 0.9803624 0.9826068 1.0069958 1.0769971 1.1023329 1.2609889 1.3103249 1.3197493 1.3487959 1.3832630 1.4149472 1.5128630 1.5277379 1.5705993 1.6212041 1.6987100 1.7012738 1.8245533 1.8998143 1.9387311 1.9796586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 421 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 421 128 allocate hpanel 0.4 MB dimensions 421 128 allocate spanelus 0.4 MB dimensions 421 128 allocate slen 0.4 MB dimensions 421 128 allocate x2 0.4 MB dimensions 421 128 allocate legendre 5.3 MB dimensions 421 13 128 allocate al,bl (row) 0.1 MB dimensions 421 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 421 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1492.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 382.659 Mflops Seclr4(Backtransform (CPU)) : 0.010 234.844 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.83333 0.41667 65 MATRIX SIZE 421 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4377427 -4.4350407 -2.3106476 -2.2466795 -2.2439053 -2.2321667 -2.2315064 -2.2292637 -2.2283975 -0.5024885 -0.4949839 -0.4890475 0.1391926 0.2937225 0.4811864 0.5376678 0.5765724 0.6008411 0.6381084 0.6662729 0.7257071 0.7522125 0.7930655 0.8060256 0.8258973 0.8493899 0.8756876 0.9105792 0.9328926 0.9438336 0.9567580 0.9599962 0.9743895 0.9951339 0.9989060 1.0437358 1.1358167 1.2393589 1.2687936 1.3262482 1.3470266 1.3686227 1.4416439 1.4753207 1.5087713 1.5502934 1.6136983 1.6956132 1.7248612 1.8313594 1.8676399 1.9390597 1.9951348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1524.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.16667 0.50000 66 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4363767 -4.4363756 -2.3102642 -2.2437436 -2.2433194 -2.2327589 -2.2327309 -2.2302249 -2.2298414 -0.5139513 -0.4997186 -0.4908637 0.2155359 0.3134979 0.5052321 0.5326292 0.6120422 0.6137747 0.6299776 0.6373373 0.6919089 0.7259069 0.7326094 0.7572673 0.7621778 0.8215830 0.8914743 0.9220543 0.9338148 0.9373074 0.9441589 0.9503999 0.9545718 0.9909875 1.0627463 1.0660265 1.1537268 1.2338399 1.2472328 1.3273871 1.3315710 1.4040220 1.4738466 1.5293419 1.5667143 1.6143791 1.6893103 1.7440227 1.7669476 1.8257129 1.9296048 1.9346957 1.9900451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 428 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 428 128 allocate hpanel 0.4 MB dimensions 428 128 allocate spanelus 0.4 MB dimensions 428 128 allocate slen 0.4 MB dimensions 428 128 allocate x2 0.4 MB dimensions 428 128 allocate legendre 5.4 MB dimensions 428 13 128 allocate al,bl (row) 0.1 MB dimensions 428 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 428 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2613.425 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1568.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 402.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.58333 0.25000 0.50000 67 MATRIX SIZE 428 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4366697 -4.4360775 -2.3101836 -2.2471031 -2.2439148 -2.2323947 -2.2304204 -2.2297374 -2.2291337 -0.5105663 -0.4992896 -0.4971949 0.2037170 0.3258515 0.4972469 0.5302032 0.5994864 0.6226470 0.6433880 0.6483538 0.6958351 0.7204871 0.7501207 0.7604451 0.7933899 0.8271192 0.8797022 0.9283328 0.9330082 0.9416500 0.9442418 0.9458997 0.9489210 0.9893312 1.0322648 1.0339945 1.1546773 1.2127775 1.2582623 1.3326260 1.3666895 1.3958010 1.4738359 1.5178708 1.5601026 1.6145169 1.6926358 1.7223450 1.7584148 1.8245335 1.9229919 1.9586864 1.9851264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1524.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 238.203 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.66667 0.33333 0.50000 68 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4367768 -4.4359666 -2.3101559 -2.2483742 -2.2440496 -2.2322526 -2.2305364 -2.2296172 -2.2278317 -0.5053769 -0.5034512 -0.4990411 0.1974063 0.3309340 0.4894972 0.5368173 0.5864171 0.6267567 0.6527521 0.6554346 0.7023568 0.7078943 0.7628755 0.7740686 0.8002832 0.8345347 0.8701638 0.9317033 0.9322148 0.9413540 0.9424609 0.9477651 0.9519629 0.9848007 1.0137319 1.0214779 1.1602812 1.2173677 1.2489863 1.3292152 1.3646743 1.3879625 1.4743243 1.5314195 1.5657237 1.6470791 1.6723411 1.7136995 1.7629086 1.7778391 1.9180499 1.9554704 1.9882828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 422 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 422 128 allocate hpanel 0.4 MB dimensions 422 128 allocate spanelus 0.4 MB dimensions 422 128 allocate slen 0.4 MB dimensions 422 128 allocate x2 0.4 MB dimensions 422 128 allocate legendre 5.4 MB dimensions 422 13 128 allocate al,bl (row) 0.1 MB dimensions 422 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 422 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1878.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 385.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.66667 0.50000 69 MATRIX SIZE 422 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4371907 -4.4355781 -2.3105408 -2.2425803 -2.2423214 -2.2338556 -2.2335800 -2.2308239 -2.2290576 -0.5092903 -0.5012008 -0.4854806 0.1914958 0.2978111 0.5186422 0.5441944 0.5612128 0.5930396 0.6366473 0.6448830 0.7010305 0.7393496 0.7632563 0.7642788 0.7747768 0.8248057 0.8973970 0.9068940 0.9389171 0.9401697 0.9480426 0.9602328 0.9638519 0.9897007 1.0468206 1.1138417 1.1193973 1.2244714 1.2789728 1.2827046 1.3923466 1.4036530 1.4170319 1.4900690 1.5967857 1.5993560 1.6677845 1.7040203 1.7050286 1.8117770 1.9248771 1.9640726 1.9673646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 422 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 422 128 allocate hpanel 0.4 MB dimensions 422 128 allocate spanelus 0.4 MB dimensions 422 128 allocate slen 0.4 MB dimensions 422 128 allocate x2 0.4 MB dimensions 422 128 allocate legendre 5.4 MB dimensions 422 13 128 allocate al,bl (row) 0.1 MB dimensions 422 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 422 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1503.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 385.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 235.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.75000 0.50000 70 MATRIX SIZE 422 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4374909 -4.4352845 -2.3106598 -2.2459426 -2.2420625 -2.2340977 -2.2311283 -2.2300775 -2.2286842 -0.5033543 -0.5007536 -0.4880832 0.1683471 0.2933099 0.5070641 0.5309713 0.5783037 0.6050526 0.6165521 0.6482890 0.7137348 0.7437502 0.7730813 0.7939847 0.8026861 0.8423607 0.8889330 0.9138900 0.9388404 0.9482979 0.9512941 0.9580895 0.9778114 0.9958899 1.0156557 1.0687859 1.1226437 1.2219889 1.2756437 1.3220059 1.3333191 1.4161528 1.4281266 1.4931656 1.5091518 1.5853769 1.6348034 1.6893128 1.7377596 1.8532174 1.8765980 1.9512258 1.9876618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 426 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 426 128 allocate hpanel 0.4 MB dimensions 426 128 allocate spanelus 0.4 MB dimensions 426 128 allocate slen 0.4 MB dimensions 426 128 allocate x2 0.4 MB dimensions 426 128 allocate legendre 5.4 MB dimensions 426 13 128 allocate al,bl (row) 0.1 MB dimensions 426 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 426 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2576.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1546.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 396.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 240.456 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.83333 0.50000 71 MATRIX SIZE 426 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4376009 -4.4351787 -2.3107060 -2.2472503 -2.2419140 -2.2342331 -2.2312492 -2.2287608 -2.2285495 -0.5026906 -0.4948828 -0.4931621 0.1590766 0.2912266 0.4994704 0.5254240 0.5901905 0.6048250 0.6302249 0.6315100 0.7299770 0.7346687 0.7792875 0.7982946 0.8141840 0.8653040 0.8796457 0.9205405 0.9358158 0.9480149 0.9560280 0.9604541 0.9919538 1.0019934 1.0143784 1.0183227 1.1608535 1.2116683 1.2151717 1.3321176 1.3437153 1.4188617 1.4423815 1.4867087 1.4960549 1.5477200 1.6341723 1.7122887 1.7177453 1.8581252 1.9131291 1.9180201 1.9972208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 429 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 429 128 allocate hpanel 0.4 MB dimensions 429 128 allocate spanelus 0.4 MB dimensions 429 128 allocate slen 0.4 MB dimensions 429 128 allocate x2 0.4 MB dimensions 429 128 allocate legendre 5.4 MB dimensions 429 13 128 allocate al,bl (row) 0.1 MB dimensions 429 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 429 2 Time for al,bl (hamilt) : 0.0 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) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1315.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 404.890 Mflops Seclr4(Backtransform (CPU)) : 0.010 243.854 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.66667 0.25000 0.58333 72 MATRIX SIZE 429 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4369476 -4.4358066 -2.3102108 -2.2478455 -2.2416105 -2.2346525 -2.2307392 -2.2294389 -2.2283846 -0.5063854 -0.4995944 -0.4979763 0.1939767 0.3249844 0.4835355 0.5522023 0.5736485 0.6166296 0.6383793 0.6456780 0.7086479 0.7234182 0.7673135 0.7761534 0.8038603 0.8283251 0.8724403 0.9270244 0.9338734 0.9430134 0.9490676 0.9510643 0.9559871 0.9872478 1.0106607 1.0226586 1.1794211 1.1935770 1.2601663 1.3273457 1.3805304 1.3852235 1.4443906 1.5367350 1.5895094 1.6439657 1.6794117 1.7007716 1.7105828 1.8124247 1.9153496 1.9223218 1.9835738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2540.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 238.203 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.58333 0.58333 73 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4368007 -4.4359636 -2.3104782 -2.2405046 -2.2402258 -2.2360818 -2.2357113 -2.2303962 -2.2294761 -0.5139441 -0.5008449 -0.4848581 0.2179883 0.2965253 0.5060534 0.5671083 0.5676631 0.6037755 0.6232531 0.6588660 0.6727691 0.7266648 0.7370906 0.7472937 0.7578883 0.8261840 0.9018761 0.9085905 0.9358036 0.9360380 0.9457155 0.9543195 0.9620936 0.9899378 1.0827151 1.1459700 1.1526301 1.1964495 1.2508992 1.2562401 1.3635234 1.4130602 1.4430014 1.4891707 1.6242661 1.6720151 1.7005938 1.7056405 1.7647771 1.7954955 1.8836418 1.9023230 1.9706432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1524.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.66667 0.58333 74 MATRIX SIZE 424 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4371636 -4.4356038 -2.3106022 -2.2446893 -2.2398994 -2.2363524 -2.2314591 -2.2306834 -2.2290891 -0.5087578 -0.5014478 -0.4871569 0.1978269 0.2940567 0.5192187 0.5381976 0.5829913 0.5916354 0.6285915 0.6342069 0.7024772 0.7249423 0.7541583 0.7682048 0.7855783 0.8356248 0.8963437 0.9173231 0.9376404 0.9430283 0.9482165 0.9567935 0.9619421 1.0015583 1.0571537 1.0951070 1.1397807 1.1901487 1.2483325 1.3087210 1.3548115 1.3992640 1.4519913 1.4922679 1.5411261 1.6578279 1.6854305 1.6906321 1.7370904 1.8266068 1.8999375 1.9288440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 422 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 422 128 allocate hpanel 0.4 MB dimensions 422 128 allocate spanelus 0.4 MB dimensions 422 128 allocate slen 0.4 MB dimensions 422 128 allocate x2 0.4 MB dimensions 422 128 allocate legendre 5.4 MB dimensions 422 13 128 allocate al,bl (row) 0.1 MB dimensions 422 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 422 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1503.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 385.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.75000 0.58333 75 MATRIX SIZE 422 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4373733 -4.4353959 -2.3106806 -2.2471496 -2.2396279 -2.2366033 -2.2308936 -2.2289417 -2.2287705 -0.5028550 -0.5002178 -0.4927932 0.1823058 0.2921208 0.5199573 0.5224364 0.5956907 0.6064230 0.6145550 0.6266011 0.7178086 0.7241455 0.7591150 0.7914448 0.7969453 0.8631383 0.8888067 0.9249040 0.9378863 0.9482756 0.9525915 0.9556503 0.9825789 1.0118308 1.0293389 1.0432603 1.1532083 1.1734889 1.2288424 1.3170916 1.3476283 1.4077991 1.4697570 1.4784453 1.5196479 1.6136518 1.6543471 1.7006307 1.7345061 1.8592323 1.8920791 1.9510814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2540.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 238.203 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.75000 0.25000 0.66667 76 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4371880 -4.4355732 -2.3102243 -2.2478963 -2.2390674 -2.2371164 -2.2310847 -2.2291324 -2.2282808 -0.5020230 -0.4993583 -0.4980687 0.1785030 0.3246784 0.4777623 0.5416373 0.5812579 0.6204061 0.6278407 0.6366201 0.7258075 0.7319694 0.7802382 0.7925717 0.8049872 0.8324919 0.8634548 0.9232522 0.9346696 0.9445043 0.9535435 0.9565511 0.9680838 0.9832583 0.9896279 1.0110781 1.1868251 1.2142722 1.2456696 1.3269498 1.3769480 1.3962738 1.4244236 1.5598649 1.5937948 1.6087021 1.6738521 1.6801213 1.7248835 1.8193752 1.8719993 1.8970274 1.9827850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2558.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1535.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 393.670 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.50000 0.66667 77 MATRIX SIZE 425 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4363823 -4.4363803 -2.3103844 -2.2384631 -2.2381492 -2.2379818 -2.2379678 -2.2302320 -2.2297475 -0.5156938 -0.5004200 -0.4846799 0.2239635 0.3019524 0.4958966 0.5668781 0.5683469 0.6221705 0.6278160 0.6555157 0.6785641 0.7140853 0.7231882 0.7371231 0.7558555 0.8287073 0.9009765 0.9043836 0.9345310 0.9370114 0.9435273 0.9538749 0.9632541 0.9871624 1.0763066 1.1361947 1.1706242 1.2036835 1.2570869 1.2737145 1.3389431 1.4106704 1.4654940 1.4920182 1.6081091 1.6714347 1.7375026 1.7482842 1.7560832 1.8066727 1.8632195 1.8645967 1.9829303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1535.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 393.670 Mflops Seclr4(Backtransform (CPU)) : 0.010 239.328 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.58333 0.66667 78 MATRIX SIZE 425 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4367849 -4.4359773 -2.3104905 -2.2429292 -2.2387417 -2.2376093 -2.2332492 -2.2303110 -2.2295395 -0.5133918 -0.5008982 -0.4865182 0.2189108 0.2973585 0.5065939 0.5524492 0.5852380 0.6071387 0.6239706 0.6448205 0.6865278 0.7084723 0.7438723 0.7471633 0.7640526 0.8349770 0.8977806 0.9177155 0.9349763 0.9375713 0.9453089 0.9523845 0.9610133 0.9988325 1.0831554 1.1088585 1.1714832 1.1772111 1.2366711 1.2888521 1.3527015 1.3947076 1.4604515 1.4935425 1.5972637 1.6715847 1.6899648 1.7532498 1.7702571 1.8212722 1.8433535 1.9529687 1.9634082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1524.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 350.460 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.66667 0.66667 79 MATRIX SIZE 424 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4370797 -4.4356817 -2.3105798 -2.2464377 -2.2391115 -2.2372341 -2.2305602 -2.2296410 -2.2292001 -0.5074866 -0.5012848 -0.4917752 0.2030794 0.2959433 0.5245306 0.5347900 0.5839023 0.6119774 0.6175365 0.6368209 0.7058604 0.7098895 0.7380934 0.7689663 0.7926721 0.8526820 0.8939094 0.9279322 0.9362265 0.9454602 0.9485905 0.9524131 0.9590556 1.0139232 1.0619348 1.0666252 1.1472687 1.1607544 1.2330481 1.3120120 1.3688554 1.3788654 1.4642996 1.5126870 1.5235253 1.6762638 1.7017835 1.7060243 1.7315319 1.8539328 1.8817417 1.9402447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2540.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1524.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 406.533 Mflops Seclr4(Backtransform (CPU)) : 0.010 233.709 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.25000 0.75000 0.66667 80 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4371877 -4.4355740 -2.3106155 -2.2477331 -2.2392544 -2.2371125 -2.2306530 -2.2290992 -2.2282670 -0.5021983 -0.4995768 -0.4986228 0.1956838 0.2952235 0.5209309 0.5374813 0.5867185 0.6107501 0.6196053 0.6336337 0.7078779 0.7140454 0.7403031 0.7799864 0.7950041 0.8719420 0.8892557 0.9306600 0.9368615 0.9462425 0.9473126 0.9514604 0.9880514 1.0089302 1.0281341 1.0518552 1.1438386 1.1851809 1.2023359 1.3169700 1.3512299 1.3759757 1.4697694 1.5228608 1.5388675 1.6527633 1.6744017 1.7118958 1.7183958 1.8630679 1.8794855 1.9878967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 432 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 432 128 allocate hpanel 0.4 MB dimensions 432 128 allocate spanelus 0.4 MB dimensions 432 128 allocate slen 0.4 MB dimensions 432 128 allocate x2 0.4 MB dimensions 432 128 allocate legendre 5.5 MB dimensions 432 13 128 allocate al,bl (row) 0.1 MB dimensions 432 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 432 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2687.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1612.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 398.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.41667 0.75000 81 MATRIX SIZE 432 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4368033 -4.4359661 -2.3102858 -2.2406746 -2.2402388 -2.2359337 -2.2357550 -2.2307120 -2.2294489 -0.5141176 -0.5000743 -0.4850084 0.2052402 0.3145364 0.4985219 0.5445405 0.5589470 0.6163665 0.6399229 0.6738958 0.6949647 0.7182692 0.7348394 0.7411396 0.7584188 0.8311430 0.8935882 0.8972997 0.9349400 0.9401219 0.9424578 0.9574515 0.9670486 0.9819292 1.0395944 1.0940855 1.1501957 1.2414130 1.2861795 1.3206902 1.3575466 1.4133849 1.4669825 1.4895714 1.5692292 1.6189035 1.6845273 1.7452129 1.7514942 1.8349146 1.8601165 1.9399809 1.9624879 1.9791935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 427 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 427 128 allocate hpanel 0.4 MB dimensions 427 128 allocate spanelus 0.4 MB dimensions 427 128 allocate slen 0.4 MB dimensions 427 128 allocate x2 0.4 MB dimensions 427 128 allocate legendre 5.4 MB dimensions 427 13 128 allocate al,bl (row) 0.1 MB dimensions 427 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 427 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1557.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 384.467 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.50000 0.75000 82 MATRIX SIZE 427 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4363807 -4.4363796 -2.3103526 -2.2410816 -2.2407970 -2.2353855 -2.2353330 -2.2302070 -2.2297773 -0.5151931 -0.5002737 -0.4863526 0.2209123 0.3076169 0.4912952 0.5546290 0.5869228 0.6121382 0.6329656 0.6523744 0.6957039 0.7003857 0.7367325 0.7389459 0.7509279 0.8381902 0.8929172 0.9116594 0.9335194 0.9393358 0.9428352 0.9523205 0.9627870 0.9936446 1.0569013 1.1038848 1.1763734 1.2216521 1.2431269 1.2969824 1.3454913 1.3973366 1.4639087 1.4956010 1.6040779 1.6668491 1.7056436 1.7493174 1.7728917 1.8058444 1.8924164 1.9132046 1.9835925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 423 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 423 128 allocate hpanel 0.4 MB dimensions 423 128 allocate spanelus 0.4 MB dimensions 423 128 allocate slen 0.4 MB dimensions 423 128 allocate x2 0.4 MB dimensions 423 128 allocate legendre 5.4 MB dimensions 423 13 128 allocate al,bl (row) 0.1 MB dimensions 423 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 423 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1261.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1892.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 373.763 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.58333 0.75000 83 MATRIX SIZE 423 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4367390 -4.4360145 -2.3104271 -2.2451252 -2.2415371 -2.2348795 -2.2309605 -2.2302415 -2.2296285 -0.5120624 -0.5005415 -0.4910406 0.2151971 0.3043809 0.5110424 0.5437202 0.5865457 0.6158526 0.6336772 0.6471635 0.6877101 0.7072449 0.7291148 0.7507444 0.7803721 0.8452616 0.8920795 0.9280761 0.9336384 0.9398636 0.9444911 0.9491903 0.9554210 1.0079737 1.0548938 1.0809704 1.1604731 1.1886023 1.2345280 1.3045472 1.3653240 1.3755552 1.4839762 1.5009953 1.5504849 1.6546459 1.7137995 1.7471133 1.7809348 1.8372125 1.8899774 1.9419371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1279.427 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1919.141 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 393.670 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.25000 0.66667 0.75000 84 MATRIX SIZE 425 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4369468 -4.4358061 -2.3104800 -2.2476151 -2.2418414 -2.2346441 -2.2304252 -2.2294058 -2.2283777 -0.5057961 -0.5007590 -0.4979771 0.2047479 0.3027832 0.5261881 0.5442232 0.5744116 0.6193472 0.6351741 0.6485960 0.6937286 0.7094891 0.7224120 0.7631098 0.7964280 0.8648185 0.8898679 0.9330335 0.9351585 0.9414339 0.9449245 0.9477796 0.9630116 1.0132214 1.0280726 1.0605570 1.1462456 1.1916634 1.2184406 1.3076398 1.3597036 1.3803001 1.4581094 1.5103249 1.5663923 1.6657139 1.6958412 1.7225890 1.7562848 1.8401297 1.9003378 1.9529291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 432 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 432 128 allocate hpanel 0.4 MB dimensions 432 128 allocate spanelus 0.4 MB dimensions 432 128 allocate slen 0.4 MB dimensions 432 128 allocate x2 0.4 MB dimensions 432 128 allocate legendre 5.5 MB dimensions 432 13 128 allocate al,bl (row) 0.1 MB dimensions 432 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 432 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 2015.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 383.912 Mflops Seclr4(Backtransform (CPU)) : 0.010 251.942 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.33333 0.83333 85 MATRIX SIZE 432 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4371956 -4.4355809 -2.3102067 -2.2427275 -2.2423356 -2.2337584 -2.2336417 -2.2312754 -2.2290653 -0.5094776 -0.4998902 -0.4857385 0.1738653 0.3245629 0.5015730 0.5215966 0.5531687 0.6152263 0.6506858 0.6666400 0.7358751 0.7380500 0.7426539 0.7699246 0.7718183 0.8312948 0.8784819 0.8913139 0.9361607 0.9407211 0.9432513 0.9601125 0.9727642 0.9814184 1.0049987 1.0522933 1.1221677 1.2732147 1.3056043 1.3642921 1.4063245 1.4275223 1.4289085 1.4814759 1.5280566 1.5568102 1.6578841 1.7198121 1.7540246 1.8293793 1.8959014 1.9037131 1.9428513 1.9819165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 428 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 428 128 allocate hpanel 0.4 MB dimensions 428 128 allocate spanelus 0.4 MB dimensions 428 128 allocate slen 0.4 MB dimensions 428 128 allocate x2 0.4 MB dimensions 428 128 allocate legendre 5.4 MB dimensions 428 13 128 allocate al,bl (row) 0.1 MB dimensions 428 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 428 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1306.713 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1960.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 387.174 Mflops Seclr4(Backtransform (CPU)) : 0.010 247.298 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.41667 0.83333 86 MATRIX SIZE 428 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4367853 -4.4359781 -2.3102253 -2.2431287 -2.2385339 -2.2376560 -2.2332294 -2.2307126 -2.2294794 -0.5136703 -0.4998073 -0.4867008 0.2030151 0.3216658 0.4841947 0.5441369 0.5766509 0.6102242 0.6361030 0.6684266 0.7031155 0.7297433 0.7352342 0.7476980 0.7530967 0.8414119 0.8813768 0.9047364 0.9343513 0.9413203 0.9418059 0.9564346 0.9671281 0.9865627 1.0189604 1.0759566 1.1605298 1.2478053 1.2858802 1.3264196 1.3631425 1.4092270 1.4581665 1.4822276 1.5657556 1.6257210 1.6952021 1.7562507 1.7652553 1.8297877 1.8536605 1.9265387 1.9748290 1.9817251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 427 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 427 128 allocate hpanel 0.4 MB dimensions 427 128 allocate spanelus 0.4 MB dimensions 427 128 allocate slen 0.4 MB dimensions 427 128 allocate x2 0.4 MB dimensions 427 128 allocate legendre 5.4 MB dimensions 427 13 128 allocate al,bl (row) 0.1 MB dimensions 427 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 427 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2595.149 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1557.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 399.254 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.50000 0.83333 87 MATRIX SIZE 427 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4363770 -4.4363760 -2.3102646 -2.2437579 -2.2433107 -2.2327730 -2.2327497 -2.2301858 -2.2298612 -0.5139020 -0.4998031 -0.4908368 0.2144278 0.3180808 0.4850557 0.5556566 0.5865182 0.6171733 0.6364951 0.6574499 0.6856290 0.7265335 0.7306589 0.7438055 0.7621530 0.8460175 0.8825374 0.9214853 0.9317415 0.9400018 0.9427796 0.9497579 0.9575072 0.9980952 1.0259673 1.0745265 1.1885022 1.2276111 1.2435825 1.2974025 1.3679640 1.3744547 1.4574364 1.5222718 1.5731292 1.6357262 1.7191232 1.7637923 1.7906116 1.8052089 1.8975029 1.9717651 1.9801866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1919.141 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 409.417 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.25000 0.58333 0.83333 88 MATRIX SIZE 425 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4366677 -4.4360777 -2.3103082 -2.2468471 -2.2441466 -2.2324022 -2.2302189 -2.2297711 -2.2291309 -0.5103217 -0.4998687 -0.4970985 0.2080094 0.3152801 0.5175907 0.5330218 0.5870181 0.6311005 0.6462322 0.6613528 0.6808442 0.7120984 0.7225916 0.7496220 0.7910393 0.8540539 0.8834437 0.9290274 0.9364639 0.9378085 0.9447503 0.9462294 0.9479659 1.0022032 1.0248354 1.0557577 1.1740224 1.2145240 1.2287032 1.2912619 1.3658335 1.4165250 1.4530001 1.4667098 1.5813548 1.6623992 1.7101824 1.7370382 1.7875187 1.8373889 1.9326225 1.9371997 1.9716114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 426 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 426 128 allocate hpanel 0.4 MB dimensions 426 128 allocate spanelus 0.4 MB dimensions 426 128 allocate slen 0.4 MB dimensions 426 128 allocate x2 0.4 MB dimensions 426 128 allocate legendre 5.4 MB dimensions 426 13 128 allocate al,bl (row) 0.1 MB dimensions 426 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 426 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2576.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1932.719 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 396.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.33333 0.66667 0.83333 89 MATRIX SIZE 426 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4367753 -4.4359696 -2.3103275 -2.2481339 -2.2443190 -2.2322844 -2.2303233 -2.2296350 -2.2278189 -0.5043971 -0.5039617 -0.4998555 0.2029958 0.3139786 0.5222515 0.5509804 0.5678331 0.6370849 0.6542032 0.6636349 0.6913378 0.6921886 0.7215746 0.7532954 0.8014915 0.8627464 0.8829154 0.9318838 0.9324537 0.9370018 0.9399145 0.9466666 0.9584201 1.0026163 1.0112728 1.0468374 1.1666074 1.2176190 1.2336680 1.2916966 1.3652719 1.3712671 1.4594610 1.4890031 1.6087835 1.6470232 1.6957251 1.7327544 1.8058022 1.8183294 1.9023902 1.9243637 1.9988035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 432 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 432 128 allocate hpanel 0.4 MB dimensions 432 128 allocate spanelus 0.4 MB dimensions 432 128 allocate slen 0.4 MB dimensions 432 128 allocate x2 0.4 MB dimensions 432 128 allocate legendre 5.5 MB dimensions 432 13 128 allocate al,bl (row) 0.1 MB dimensions 432 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 432 2 Time for al,bl (hamilt) : 0.0 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) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1612.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 398.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.25000 0.91667 90 MATRIX SIZE 432 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4375329 -4.4352515 -2.3101717 -2.2444154 -2.2441245 -2.2319097 -2.2318078 -2.2317678 -2.2287189 -0.5028307 -0.4999057 -0.4866769 0.1407386 0.3278211 0.4721248 0.5370226 0.5524969 0.6288244 0.6343497 0.6930917 0.7444307 0.7565440 0.7686138 0.7967660 0.8020317 0.8266106 0.8561438 0.8871006 0.9306140 0.9390759 0.9466274 0.9611633 0.9633763 0.9857867 1.0021802 1.0214431 1.1065189 1.2933177 1.3042114 1.3548736 1.3973130 1.4011452 1.4482823 1.4784942 1.5115020 1.5704729 1.6703164 1.6821485 1.7380146 1.8012114 1.8686056 1.8744180 1.9458629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 428 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 428 128 allocate hpanel 0.4 MB dimensions 428 128 allocate spanelus 0.4 MB dimensions 428 128 allocate slen 0.4 MB dimensions 428 128 allocate x2 0.4 MB dimensions 428 128 allocate legendre 5.4 MB dimensions 428 13 128 allocate al,bl (row) 0.1 MB dimensions 428 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 428 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2613.425 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1568.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 402.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.33333 0.91667 91 MATRIX SIZE 428 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4371651 -4.4356069 -2.3101442 -2.2448233 -2.2399486 -2.2362149 -2.2314287 -2.2312764 -2.2291277 -0.5090971 -0.4996196 -0.4874644 0.1742921 0.3310952 0.4830726 0.5232230 0.5731209 0.6121308 0.6516585 0.6567254 0.7311022 0.7403495 0.7512520 0.7691785 0.7805148 0.8410525 0.8638450 0.8990678 0.9354551 0.9412373 0.9436285 0.9598377 0.9701664 0.9826774 0.9919704 1.0433673 1.1353848 1.2721972 1.3078012 1.3579231 1.3815843 1.4211451 1.4403766 1.4806905 1.5234153 1.5906291 1.6633341 1.7435537 1.7911744 1.8374452 1.8394067 1.8726264 1.9271439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 426 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 426 128 allocate hpanel 0.4 MB dimensions 426 128 allocate spanelus 0.4 MB dimensions 426 128 allocate slen 0.4 MB dimensions 426 128 allocate x2 0.4 MB dimensions 426 128 allocate legendre 5.4 MB dimensions 426 13 128 allocate al,bl (row) 0.1 MB dimensions 426 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 426 2 Time for al,bl (hamilt) : 0.0 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) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1288.480 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1932.719 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 396.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.41667 0.91667 92 MATRIX SIZE 426 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4367392 -4.4360163 -2.3101337 -2.2454870 -2.2411979 -2.2349157 -2.2309485 -2.2306704 -2.2295708 -0.5124675 -0.4993216 -0.4912086 0.2012370 0.3322463 0.4664775 0.5583950 0.5777522 0.6102884 0.6383170 0.6596770 0.7093655 0.7325716 0.7447797 0.7530847 0.7683823 0.8486652 0.8666473 0.9162167 0.9322114 0.9403241 0.9439450 0.9535275 0.9617399 0.9865860 0.9962690 1.0587205 1.1800271 1.2566718 1.2814064 1.3059413 1.3666365 1.3909682 1.4208785 1.5092233 1.5957178 1.6379309 1.7066476 1.7529684 1.7793803 1.8264939 1.8448090 1.9184865 1.9568317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 427 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 427 128 allocate hpanel 0.4 MB dimensions 427 128 allocate spanelus 0.4 MB dimensions 427 128 allocate slen 0.4 MB dimensions 427 128 allocate x2 0.4 MB dimensions 427 128 allocate legendre 5.4 MB dimensions 427 13 128 allocate al,bl (row) 0.1 MB dimensions 427 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 427 2 Time for al,bl (hamilt) : 0.0 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) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2595.149 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1112.207 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 865.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 241.586 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.2 K= 1.25000 0.50000 0.91667 93 MATRIX SIZE 427 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4363725 -4.4363719 -2.3101468 -2.2460513 -2.2454855 -2.2305467 -2.2305375 -2.2301604 -2.2299695 -0.5121738 -0.4991279 -0.4967929 0.2058486 0.3309664 0.4857329 0.5352896 0.5955559 0.6398954 0.6474528 0.6532732 0.6961403 0.7163528 0.7412555 0.7534622 0.7757279 0.8521891 0.8686081 0.9252986 0.9340635 0.9361569 0.9451919 0.9470463 0.9478155 0.9862341 1.0113584 1.0483998 1.2086465 1.2200656 1.2552489 1.2836443 1.3746003 1.3935348 1.4270845 1.5202598 1.5629844 1.6614041 1.7218778 1.7599637 1.7653625 1.8398564 1.8880104 1.9587854 1.9943772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 420 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 420 128 allocate hpanel 0.4 MB dimensions 420 128 allocate spanelus 0.4 MB dimensions 420 128 allocate slen 0.4 MB dimensions 420 128 allocate x2 0.4 MB dimensions 420 128 allocate legendre 5.3 MB dimensions 420 13 128 allocate al,bl (row) 0.1 MB dimensions 420 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 420 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2469.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1481.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 411.600 Mflops Seclr4(Backtransform (CPU)) : 0.010 233.730 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.33333 0.58333 0.91667 94 MATRIX SIZE 420 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4365755 -4.4361602 -2.3101628 -2.2479400 -2.2463485 -2.2303096 -2.2301889 -2.2298824 -2.2279510 -0.5087195 -0.5029385 -0.4990307 0.1998045 0.3290243 0.5135422 0.5253329 0.5923912 0.6458303 0.6653489 0.6746901 0.6869708 0.6974870 0.7322520 0.7482003 0.8006196 0.8540670 0.8695072 0.9259702 0.9313036 0.9335347 0.9416196 0.9473473 0.9479178 0.9861323 1.0120463 1.0371581 1.1897903 1.2378727 1.2445393 1.2742969 1.3792753 1.4006902 1.4119101 1.4898410 1.6252140 1.6571926 1.6857495 1.7489955 1.7744226 1.8653735 1.8994988 1.9127181 1.9476211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 426 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 426 128 allocate hpanel 0.4 MB dimensions 426 128 allocate spanelus 0.4 MB dimensions 426 128 allocate slen 0.4 MB dimensions 426 128 allocate x2 0.4 MB dimensions 426 128 allocate legendre 5.4 MB dimensions 426 13 128 allocate al,bl (row) 0.1 MB dimensions 426 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 426 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1546.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 396.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 240.456 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.16667 1.00000 95 MATRIX SIZE 426 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4377925 -4.4349963 -2.3101883 -2.2456105 -2.2454838 -2.2321941 -2.2304167 -2.2304038 -2.2284080 -0.5001479 -0.4957832 -0.4875764 0.1133069 0.3249494 0.4461615 0.5567087 0.5568556 0.6083891 0.6670202 0.7160238 0.7497549 0.7765739 0.7920040 0.8089759 0.8158667 0.8179099 0.8455412 0.8851646 0.9143384 0.9356389 0.9514692 0.9616885 0.9617877 0.9785617 0.9913801 1.0416976 1.1129731 1.2699360 1.2825434 1.3300198 1.3359534 1.4179693 1.4183711 1.5414252 1.5434088 1.5904456 1.6566304 1.6682362 1.7313140 1.7809464 1.7991725 1.8634176 1.9853797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 430 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 430 128 allocate hpanel 0.4 MB dimensions 430 128 allocate spanelus 0.4 MB dimensions 430 128 allocate slen 0.4 MB dimensions 430 128 allocate x2 0.4 MB dimensions 430 128 allocate legendre 5.5 MB dimensions 430 13 128 allocate al,bl (row) 0.1 MB dimensions 430 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 430 2 Time for al,bl (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2650.233 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1590.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 378.605 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.25000 1.00000 96 MATRIX SIZE 430 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4374926 -4.4352885 -2.3101330 -2.2460547 -2.2420839 -2.2340030 -2.2317677 -2.2300807 -2.2287732 -0.5025075 -0.4997387 -0.4884524 0.1440665 0.3318970 0.4703218 0.5198189 0.5762143 0.6295407 0.6313570 0.6766063 0.7533355 0.7555438 0.7648266 0.7957538 0.8057085 0.8340558 0.8480459 0.8954876 0.9298952 0.9398543 0.9490393 0.9592292 0.9636801 0.9785541 0.9992815 1.0147030 1.1260650 1.2943751 1.2945619 1.3143420 1.3949832 1.4214152 1.4752428 1.4796217 1.4864217 1.5951350 1.6774693 1.7070669 1.7484159 1.8117493 1.8433248 1.8653808 1.9041619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 426 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 426 128 allocate hpanel 0.4 MB dimensions 426 128 allocate spanelus 0.4 MB dimensions 426 128 allocate slen 0.4 MB dimensions 426 128 allocate x2 0.4 MB dimensions 426 128 allocate legendre 5.4 MB dimensions 426 13 128 allocate al,bl (row) 0.1 MB dimensions 426 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 426 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2576.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1546.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 396.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.33333 1.00000 97 MATRIX SIZE 426 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4370805 -4.4356825 -2.3100721 -2.2466938 -2.2388496 -2.2372702 -2.2311653 -2.2296452 -2.2292262 -0.5080602 -0.4992096 -0.4920469 0.1796705 0.3395584 0.4613109 0.5370813 0.5873616 0.6067513 0.6453449 0.6495072 0.7377638 0.7402253 0.7517248 0.7662332 0.7997977 0.8462220 0.8527576 0.9129106 0.9338602 0.9415883 0.9475570 0.9583308 0.9657314 0.9758238 0.9764056 1.0366403 1.1635508 1.2731807 1.3031815 1.3209827 1.3610130 1.3803911 1.4194511 1.5230374 1.5672050 1.6469893 1.6813325 1.7623990 1.7826053 1.8198874 1.8302167 1.8467998 1.9117461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 429 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 429 128 allocate hpanel 0.4 MB dimensions 429 128 allocate spanelus 0.4 MB dimensions 429 128 allocate slen 0.4 MB dimensions 429 128 allocate x2 0.4 MB dimensions 429 128 allocate legendre 5.4 MB dimensions 429 13 128 allocate al,bl (row) 0.1 MB dimensions 429 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 429 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1579.072 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 375.969 Mflops Seclr4(Backtransform (CPU)) : 0.010 248.455 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.25000 0.41667 1.00000 98 MATRIX SIZE 429 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4366688 -4.4360795 -2.3100379 -2.2473525 -2.2436342 -2.2324128 -2.2305680 -2.2297747 -2.2291533 -0.5108674 -0.4987411 -0.4971477 0.1986708 0.3442333 0.4611838 0.5386787 0.5840281 0.6428180 0.6444284 0.6498413 0.7167685 0.7258888 0.7495715 0.7625574 0.7877859 0.8475356 0.8570903 0.9243639 0.9308473 0.9378837 0.9466927 0.9496054 0.9530435 0.9731557 0.9934517 1.0371297 1.2010159 1.2452997 1.2776701 1.2991137 1.3659820 1.3696256 1.4126669 1.5418839 1.5990239 1.6552271 1.6861841 1.7731415 1.7930075 1.8011915 1.8481535 1.9301764 1.9648246 1.9869508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2540.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.020 119.102 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.33333 0.50000 1.00000 99 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4363690 -4.4363659 -2.3100289 -2.2478192 -2.2471345 -2.2301666 -2.2300835 -2.2288274 -2.2287953 -0.5105610 -0.5024767 -0.4984265 0.1969696 0.3451154 0.4951485 0.5050998 0.6190463 0.6348559 0.6625058 0.6725489 0.7021654 0.7066910 0.7509440 0.7626777 0.7880780 0.8480435 0.8559921 0.9224819 0.9306644 0.9365668 0.9396979 0.9447462 0.9480375 0.9731819 1.0072768 1.0296833 1.2060565 1.2388640 1.2501248 1.2735115 1.3801049 1.3945994 1.4574451 1.4639590 1.6112704 1.6709424 1.6992150 1.7387534 1.7673587 1.8561115 1.8852362 1.9345187 1.9512232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 420 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 420 128 allocate hpanel 0.4 MB dimensions 420 128 allocate spanelus 0.4 MB dimensions 420 128 allocate slen 0.4 MB dimensions 420 128 allocate x2 0.4 MB dimensions 420 128 allocate legendre 5.3 MB dimensions 420 13 128 allocate al,bl (row) 0.1 MB dimensions 420 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 420 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1481.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 379.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.41667 0.58333 1.00000 100 MATRIX SIZE 420 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4364712 -4.4362584 -2.3100304 -2.2483905 -2.2480015 -2.2301760 -2.2300129 -2.2287040 -2.2274687 -0.5086183 -0.5061127 -0.4983125 0.1932339 0.3448138 0.4934943 0.5217745 0.6067719 0.6497093 0.6821398 0.6861715 0.6915323 0.6919498 0.7423877 0.7546870 0.8072088 0.8490226 0.8497995 0.9229656 0.9270909 0.9276619 0.9423492 0.9446027 0.9488338 0.9734086 1.0105946 1.0265239 1.1953420 1.2362051 1.2551059 1.2847651 1.3807632 1.3894241 1.3957504 1.5362091 1.6162080 1.6359576 1.7051870 1.7582920 1.7675700 1.8461899 1.8916697 1.8947188 1.9149666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 431 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 431 128 allocate hpanel 0.4 MB dimensions 431 128 allocate spanelus 0.4 MB dimensions 431 128 allocate slen 0.4 MB dimensions 431 128 allocate x2 0.4 MB dimensions 431 128 allocate legendre 5.5 MB dimensions 431 13 128 allocate al,bl (row) 0.1 MB dimensions 431 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 431 2 Time for al,bl (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1334.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 2001.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 381.252 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.33333 0.33333 101 MATRIX SIZE 431 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4367775 -4.4359690 -2.3100574 -2.2485203 -2.2439245 -2.2322692 -2.2306279 -2.2296758 -2.2278486 -0.5061051 -0.5029123 -0.4986867 0.1944868 0.3423122 0.4719055 0.5294793 0.5906827 0.6284154 0.6525489 0.6552139 0.7100725 0.7163564 0.7657880 0.7987769 0.8023035 0.8127473 0.8642372 0.9299637 0.9309586 0.9398139 0.9454766 0.9495116 0.9506149 0.9747813 1.0017946 1.0145488 1.1881355 1.2099166 1.2662396 1.3129212 1.3717649 1.3971260 1.4336201 1.5684568 1.5837497 1.6151550 1.7014076 1.7316511 1.7417903 1.7773904 1.9042374 1.9198848 1.9803632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 429 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 429 128 allocate hpanel 0.4 MB dimensions 429 128 allocate spanelus 0.4 MB dimensions 429 128 allocate slen 0.4 MB dimensions 429 128 allocate x2 0.4 MB dimensions 429 128 allocate legendre 5.4 MB dimensions 429 13 128 allocate al,bl (row) 0.1 MB dimensions 429 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 429 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1579.072 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 404.890 Mflops Seclr4(Backtransform (CPU)) : 0.010 239.253 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.41667 0.33333 102 MATRIX SIZE 429 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4364754 -4.4362573 -2.3099507 -2.2490350 -2.2473635 -2.2302861 -2.2300493 -2.2286783 -2.2275213 -0.5085504 -0.5064097 -0.4979819 0.1916085 0.3582444 0.4875039 0.4934246 0.6252291 0.6548546 0.6611856 0.6652145 0.7018413 0.7053484 0.7763921 0.7817253 0.8049215 0.8075488 0.8563500 0.9243746 0.9323738 0.9347990 0.9371995 0.9426394 0.9464213 0.9669142 1.0100948 1.0160523 1.1657248 1.2407130 1.2725138 1.2730633 1.4013558 1.4141226 1.4661255 1.4854443 1.5658872 1.6472934 1.6771547 1.7425900 1.7840702 1.8402053 1.8557574 1.8801960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 426 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 426 128 allocate hpanel 0.4 MB dimensions 426 128 allocate spanelus 0.4 MB dimensions 426 128 allocate slen 0.4 MB dimensions 426 128 allocate x2 0.4 MB dimensions 426 128 allocate legendre 5.4 MB dimensions 426 13 128 allocate al,bl (row) 0.1 MB dimensions 426 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 426 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2576.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1546.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 396.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.33333 103 MATRIX SIZE 426 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4363645 -4.4363625 -2.3099147 -2.2493324 -2.2484833 -2.2302050 -2.2301264 -2.2273984 -2.2273909 -0.5092963 -0.5076774 -0.4977182 0.1877592 0.3642556 0.4806448 0.4995898 0.6283526 0.6651013 0.6722537 0.6763313 0.6973657 0.6991494 0.7564117 0.8023315 0.8084480 0.8105893 0.8406031 0.9224371 0.9257794 0.9325474 0.9395829 0.9409407 0.9457707 0.9641452 1.0126506 1.0163907 1.1570224 1.2434936 1.2742717 1.2823637 1.4012351 1.4155053 1.4171348 1.5428773 1.5615335 1.6146001 1.7293755 1.7480914 1.7588312 1.7907752 1.8620570 1.9229971 1.9371442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 421 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 421 128 allocate hpanel 0.4 MB dimensions 421 128 allocate spanelus 0.4 MB dimensions 421 128 allocate slen 0.4 MB dimensions 421 128 allocate x2 0.4 MB dimensions 421 128 allocate legendre 5.3 MB dimensions 421 13 128 allocate al,bl (row) 0.1 MB dimensions 421 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 421 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2487.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1492.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 432.571 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.3 K= 1.00000 1.00000 0.33333 104 MATRIX SIZE 421 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.4380105 -4.4347817 -2.3106280 -2.2466328 -2.2466328 -2.2320356 -2.2291979 -2.2291979 -2.2281027 -0.5024336 -0.4881650 -0.4881650 0.1050763 0.2921130 0.4493053 0.5695213 0.5695213 0.5765499 0.7063958 0.7137912 0.7215746 0.7215746 0.8305359 0.8305359 0.8369917 0.8554244 0.8640051 0.9010735 0.9010735 0.9324812 0.9523301 0.9703634 0.9703634 0.9762122 0.9931579 1.0953705 1.1933322 1.1938709 1.1938709 1.2981598 1.3721786 1.3721786 1.3875976 1.5102500 1.5451108 1.5451108 1.5494444 1.6975979 1.7779720 1.7980562 1.7980562 1.9044686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 429 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 429 128 allocate hpanel 0.4 MB dimensions 429 128 allocate spanelus 0.4 MB dimensions 429 128 allocate slen 0.4 MB dimensions 429 128 allocate x2 0.4 MB dimensions 429 128 allocate legendre 5.4 MB dimensions 429 13 128 allocate al,bl (row) 0.1 MB dimensions 429 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 429 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1315.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 404.890 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.33333 0.41667 105 MATRIX SIZE 429 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4365795 -4.4361592 -2.3100364 -2.2483939 -2.2459266 -2.2303838 -2.2302601 -2.2298884 -2.2279988 -0.5089332 -0.5030911 -0.4984627 0.1965054 0.3447833 0.4857270 0.5135694 0.6114269 0.6387714 0.6500287 0.6645575 0.7001889 0.7104570 0.7668808 0.7753854 0.7967291 0.8228484 0.8648788 0.9279920 0.9338088 0.9389149 0.9396673 0.9441033 0.9463013 0.9752636 1.0142510 1.0195898 1.1629158 1.2289327 1.2651042 1.2993408 1.3851699 1.4102613 1.4620012 1.5251926 1.5513228 1.6206995 1.6943964 1.7319656 1.7645360 1.8182283 1.8992871 1.9082668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 426 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 426 128 allocate hpanel 0.4 MB dimensions 426 128 allocate spanelus 0.4 MB dimensions 426 128 allocate slen 0.4 MB dimensions 426 128 allocate x2 0.4 MB dimensions 426 128 allocate legendre 5.4 MB dimensions 426 13 128 allocate al,bl (row) 0.1 MB dimensions 426 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 426 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1932.719 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 396.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.41667 0.41667 106 MATRIX SIZE 426 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4363650 -4.4363640 -2.3099458 -2.2489408 -2.2481323 -2.2301836 -2.2301293 -2.2277585 -2.2277537 -0.5090657 -0.5068835 -0.4978983 0.1902084 0.3588789 0.4896464 0.4959780 0.6272061 0.6551835 0.6681387 0.6722411 0.6985160 0.7017912 0.7610966 0.7864103 0.8004332 0.8283915 0.8433663 0.9248459 0.9280632 0.9367760 0.9390586 0.9405690 0.9430999 0.9669714 1.0132712 1.0178243 1.1542370 1.2567880 1.2692218 1.2711470 1.4093470 1.4235825 1.4275880 1.5183364 1.5503352 1.6452926 1.6752156 1.7365518 1.7787657 1.8265013 1.8610421 1.9009653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 421 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 421 128 allocate hpanel 0.4 MB dimensions 421 128 allocate spanelus 0.4 MB dimensions 421 128 allocate slen 0.4 MB dimensions 421 128 allocate x2 0.4 MB dimensions 421 128 allocate legendre 5.3 MB dimensions 421 13 128 allocate al,bl (row) 0.1 MB dimensions 421 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 421 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1243.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1865.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 397.965 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.91667 0.41667 107 MATRIX SIZE 421 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4379558 -4.4348356 -2.3107768 -2.2463692 -2.2463560 -2.2317960 -2.2295122 -2.2295007 -2.2281239 -0.5031611 -0.4899928 -0.4878202 0.1187575 0.2848636 0.4616884 0.5621331 0.5634342 0.5847961 0.6711181 0.6972509 0.7086876 0.7362992 0.8195379 0.8310782 0.8503821 0.8549773 0.8734006 0.9065923 0.9182620 0.9364972 0.9545182 0.9659462 0.9735407 0.9880622 0.9998789 1.0759039 1.1458917 1.2282975 1.2514300 1.3199497 1.3295036 1.3462496 1.4075957 1.4884411 1.5087984 1.5264490 1.5641436 1.7141932 1.7425555 1.8234489 1.8416092 1.9216057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 426 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 426 128 allocate hpanel 0.4 MB dimensions 426 128 allocate spanelus 0.4 MB dimensions 426 128 allocate slen 0.4 MB dimensions 426 128 allocate x2 0.4 MB dimensions 426 128 allocate legendre 5.4 MB dimensions 426 13 128 allocate al,bl (row) 0.1 MB dimensions 426 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 426 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2576.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1546.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 396.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.33333 0.50000 108 MATRIX SIZE 426 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4363672 -4.4363670 -2.3100305 -2.2478192 -2.2471098 -2.2301847 -2.2300640 -2.2288162 -2.2288082 -0.5103310 -0.5027589 -0.4983836 0.1969271 0.3453764 0.4983727 0.5024233 0.6266150 0.6356831 0.6522712 0.6631966 0.6996126 0.7093113 0.7563924 0.7786525 0.7858635 0.8298434 0.8640835 0.9270342 0.9359837 0.9361423 0.9406214 0.9409609 0.9438686 0.9758758 1.0172713 1.0253822 1.1528409 1.2476283 1.2571325 1.2908227 1.3961674 1.4219706 1.4594972 1.5116943 1.5414130 1.6171881 1.6875219 1.7280104 1.7749869 1.8666946 1.8844301 1.9011156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 423 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 423 128 allocate hpanel 0.4 MB dimensions 423 128 allocate spanelus 0.4 MB dimensions 423 128 allocate slen 0.4 MB dimensions 423 128 allocate x2 0.4 MB dimensions 423 128 allocate legendre 5.4 MB dimensions 423 13 128 allocate al,bl (row) 0.1 MB dimensions 423 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 423 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2522.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1892.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 373.763 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.58333 0.41667 0.50000 109 MATRIX SIZE 423 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4364733 -4.4362562 -2.3099759 -2.2488768 -2.2474846 -2.2302545 -2.2300067 -2.2286982 -2.2275104 -0.5077492 -0.5071426 -0.4980656 0.1921040 0.3539315 0.4893276 0.5022778 0.6196231 0.6565740 0.6607966 0.6697320 0.6986250 0.7018828 0.7669703 0.7750384 0.8063816 0.8234800 0.8518590 0.9267597 0.9301205 0.9380556 0.9401163 0.9410817 0.9421637 0.9697319 1.0143725 1.0173657 1.1541281 1.2514073 1.2666082 1.2784735 1.4021788 1.4109673 1.4543158 1.5204981 1.5391604 1.6592892 1.6626613 1.7310820 1.7650412 1.8508428 1.8681263 1.8887064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 418 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 418 128 allocate hpanel 0.4 MB dimensions 418 128 allocate spanelus 0.4 MB dimensions 418 128 allocate slen 0.4 MB dimensions 418 128 allocate x2 0.4 MB dimensions 418 128 allocate legendre 5.3 MB dimensions 418 13 128 allocate al,bl (row) 0.1 MB dimensions 418 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 418 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1460.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 389.518 Mflops Seclr4(Backtransform (CPU)) : 0.010 227.141 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.83333 0.50000 110 MATRIX SIZE 418 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4377913 -4.4349939 -2.3108516 -2.2455766 -2.2454802 -2.2314482 -2.2304192 -2.2303901 -2.2283204 -0.5035073 -0.4950583 -0.4870862 0.1428439 0.2824027 0.4810507 0.5558127 0.5583881 0.5973231 0.6322851 0.6852281 0.6914592 0.7463310 0.7988612 0.8197074 0.8323033 0.8530243 0.8887367 0.9107962 0.9415403 0.9418458 0.9547831 0.9615613 0.9812523 0.9923777 1.0096068 1.0735111 1.1121426 1.2710672 1.2835956 1.3033607 1.3140952 1.3439998 1.4151827 1.4768337 1.5103965 1.5228636 1.5904614 1.7223622 1.7311089 1.8352767 1.8915312 1.9425965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 417 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 417 128 allocate hpanel 0.4 MB dimensions 417 128 allocate spanelus 0.4 MB dimensions 417 128 allocate slen 0.4 MB dimensions 417 128 allocate x2 0.4 MB dimensions 417 128 allocate legendre 5.3 MB dimensions 417 13 128 allocate al,bl (row) 0.1 MB dimensions 417 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 417 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1450.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 386.729 Mflops Seclr4(Backtransform (CPU)) : 0.010 226.056 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.91667 0.50000 111 MATRIX SIZE 417 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4379016 -4.4348872 -2.3109249 -2.2468038 -2.2453613 -2.2315399 -2.2305273 -2.2290713 -2.2281854 -0.5038695 -0.4899206 -0.4893059 0.1327661 0.2781494 0.4717204 0.5499657 0.5702770 0.5869256 0.6603848 0.6638435 0.7212511 0.7222694 0.8140513 0.8274936 0.8469775 0.8689974 0.8817129 0.9166999 0.9288914 0.9418363 0.9572796 0.9633206 0.9792999 0.9957627 1.0106365 1.0604183 1.1521661 1.2103044 1.2817645 1.2973585 1.3314174 1.3431683 1.4321554 1.4471305 1.4902899 1.5052411 1.5854243 1.7251879 1.7271493 1.8522956 1.8810507 1.9305415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 420 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 420 128 allocate hpanel 0.4 MB dimensions 420 128 allocate spanelus 0.4 MB dimensions 420 128 allocate slen 0.4 MB dimensions 420 128 allocate x2 0.4 MB dimensions 420 128 allocate legendre 5.3 MB dimensions 420 13 128 allocate al,bl (row) 0.1 MB dimensions 420 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 420 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1481.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 379.938 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.75000 0.58333 112 MATRIX SIZE 420 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4375303 -4.4352478 -2.3108366 -2.2442640 -2.2441102 -2.2320210 -2.2317665 -2.2309502 -2.2286547 -0.5039670 -0.5011981 -0.4861838 0.1729151 0.2832995 0.5022281 0.5548682 0.5607620 0.5997985 0.6127642 0.6563878 0.6903444 0.7456368 0.7757888 0.7989451 0.8044530 0.8464441 0.8974941 0.9152126 0.9430203 0.9452890 0.9511327 0.9595813 0.9761769 1.0077668 1.0270632 1.0980189 1.1094499 1.2271400 1.2764591 1.2914335 1.3379931 1.3808419 1.3962359 1.4862413 1.5419618 1.5823961 1.6057220 1.7276777 1.7400694 1.8427273 1.9254009 1.9393226 1.9844930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 418 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 418 128 allocate hpanel 0.4 MB dimensions 418 128 allocate spanelus 0.4 MB dimensions 418 128 allocate slen 0.4 MB dimensions 418 128 allocate x2 0.4 MB dimensions 418 128 allocate legendre 5.3 MB dimensions 418 13 128 allocate al,bl (row) 0.1 MB dimensions 418 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 418 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1825.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 374.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.83333 0.58333 113 MATRIX SIZE 418 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4377416 -4.4350408 -2.3109772 -2.2466586 -2.2439077 -2.2321543 -2.2311359 -2.2292601 -2.2283790 -0.5040497 -0.4946851 -0.4888186 0.1555617 0.2765408 0.4874636 0.5429426 0.5731699 0.5972742 0.6277212 0.6529487 0.7041946 0.7319993 0.7934879 0.8151380 0.8285805 0.8708786 0.8925613 0.9205821 0.9395516 0.9497995 0.9577235 0.9603829 0.9956282 0.9960394 1.0229517 1.0613246 1.1313173 1.2263882 1.2370338 1.3142067 1.3279807 1.3677244 1.4098975 1.4643320 1.4964505 1.5219178 1.6160297 1.7148216 1.7420669 1.8748179 1.9091310 1.9500151 1.9924961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 418 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 418 128 allocate hpanel 0.4 MB dimensions 418 128 allocate spanelus 0.4 MB dimensions 418 128 allocate slen 0.4 MB dimensions 418 128 allocate x2 0.4 MB dimensions 418 128 allocate legendre 5.3 MB dimensions 418 13 128 allocate al,bl (row) 0.1 MB dimensions 418 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 418 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1460.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 374.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.66667 0.66667 114 MATRIX SIZE 418 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4371908 -4.4355773 -2.3107323 -2.2425159 -2.2423209 -2.2339031 -2.2335850 -2.2305749 -2.2290614 -0.5090175 -0.5021154 -0.4853424 0.2027941 0.2863121 0.5117643 0.5614040 0.5683946 0.5890370 0.6283446 0.6319880 0.6851833 0.7343893 0.7554199 0.7721670 0.7755528 0.8419397 0.9007417 0.9184112 0.9392893 0.9400785 0.9487934 0.9562348 0.9657198 1.0104175 1.0716863 1.1074595 1.1512129 1.1929395 1.2471051 1.2543362 1.3779041 1.3788577 1.4030437 1.5063537 1.5878589 1.6216112 1.6988638 1.7264435 1.7288426 1.8257604 1.9349405 1.9362911 1.9708400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 423 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 423 128 allocate hpanel 0.4 MB dimensions 423 128 allocate spanelus 0.4 MB dimensions 423 128 allocate slen 0.4 MB dimensions 423 128 allocate x2 0.4 MB dimensions 423 128 allocate legendre 5.4 MB dimensions 423 13 128 allocate al,bl (row) 0.1 MB dimensions 423 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 423 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2522.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1892.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 388.138 Mflops Seclr4(Backtransform (CPU)) : 0.010 237.081 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.75000 0.66667 115 MATRIX SIZE 423 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4374905 -4.4352862 -2.3109214 -2.2459201 -2.2420385 -2.2341284 -2.2308192 -2.2300804 -2.2287155 -0.5039683 -0.5010837 -0.4879003 0.1825519 0.2788303 0.5044528 0.5446432 0.5806398 0.5981259 0.6123437 0.6379783 0.6930882 0.7320072 0.7690856 0.7973881 0.8032675 0.8626685 0.8991794 0.9238025 0.9408424 0.9499673 0.9516749 0.9577047 0.9759659 1.0275025 1.0401917 1.0881472 1.1244813 1.1885865 1.2348693 1.3035711 1.3265024 1.3832958 1.4138924 1.4703763 1.5248672 1.6149306 1.6378861 1.7159339 1.7560661 1.8739759 1.9015828 1.9588483 1.9847033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 420 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 420 128 allocate hpanel 0.4 MB dimensions 420 128 allocate spanelus 0.4 MB dimensions 420 128 allocate slen 0.4 MB dimensions 420 128 allocate x2 0.4 MB dimensions 420 128 allocate legendre 5.3 MB dimensions 420 13 128 allocate al,bl (row) 0.1 MB dimensions 420 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 420 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2469.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1481.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 395.136 Mflops Seclr4(Backtransform (CPU)) : 0.010 233.730 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.83333 0.66667 116 MATRIX SIZE 420 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4375983 -4.4351788 -2.3109912 -2.2472096 -2.2419008 -2.2342503 -2.2308837 -2.2287529 -2.2285453 -0.5039634 -0.4944384 -0.4931616 0.1740894 0.2758798 0.4994147 0.5368914 0.5850345 0.6040735 0.6242601 0.6246403 0.7062965 0.7210908 0.7750292 0.8031829 0.8151252 0.8829011 0.8946947 0.9273088 0.9401211 0.9509179 0.9546032 0.9590201 1.0072310 1.0271623 1.0332950 1.0436497 1.1535787 1.1787268 1.1959300 1.3162509 1.3259991 1.3839353 1.4239090 1.4445191 1.5332612 1.5612809 1.6460310 1.7225804 1.7268773 1.8943367 1.9179645 1.9778768 1.9901506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 238.203 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.58333 0.75000 117 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4367999 -4.4359649 -2.3105684 -2.2404420 -2.2402258 -2.2361464 -2.2357104 -2.2302023 -2.2295534 -0.5137582 -0.5013322 -0.4847944 0.2228710 0.2932555 0.4994712 0.5666114 0.5749230 0.6122833 0.6165811 0.6537493 0.6653982 0.7226070 0.7404576 0.7425373 0.7562988 0.8439111 0.8992983 0.9144472 0.9350021 0.9380807 0.9448924 0.9520491 0.9658056 1.0045253 1.0863791 1.1452013 1.1481904 1.1790591 1.2383923 1.2662201 1.3576095 1.3987699 1.4037157 1.5189397 1.6479594 1.6851654 1.6999222 1.7037578 1.7949448 1.8021560 1.8808368 1.9053402 1.9796944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 421 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 421 128 allocate hpanel 0.4 MB dimensions 421 128 allocate spanelus 0.4 MB dimensions 421 128 allocate slen 0.4 MB dimensions 421 128 allocate x2 0.4 MB dimensions 421 128 allocate legendre 5.3 MB dimensions 421 13 128 allocate al,bl (row) 0.1 MB dimensions 421 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 421 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1492.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 382.659 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.66667 0.75000 118 MATRIX SIZE 421 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4371634 -4.4356030 -2.3107687 -2.2446157 -2.2398792 -2.2363958 -2.2314626 -2.2304727 -2.2291037 -0.5084492 -0.5023093 -0.4870344 0.2075476 0.2846089 0.5122543 0.5532278 0.5797294 0.5984007 0.6191069 0.6306032 0.6863631 0.7212069 0.7477842 0.7709205 0.7841978 0.8530004 0.9000646 0.9263904 0.9377572 0.9430167 0.9482323 0.9536899 0.9643681 1.0254541 1.0835570 1.0999281 1.1456389 1.1640976 1.2229717 1.2788351 1.3498335 1.3694942 1.4309537 1.5054077 1.5601777 1.6719837 1.7036749 1.7238289 1.7489413 1.8441217 1.8924806 1.9412434 1.9896524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 420 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 420 128 allocate hpanel 0.4 MB dimensions 420 128 allocate spanelus 0.4 MB dimensions 420 128 allocate slen 0.4 MB dimensions 420 128 allocate x2 0.4 MB dimensions 420 128 allocate legendre 5.3 MB dimensions 420 13 128 allocate al,bl (row) 0.1 MB dimensions 420 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 420 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2469.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1852.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 395.136 Mflops Seclr4(Backtransform (CPU)) : 0.010 229.320 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.75000 0.75000 119 MATRIX SIZE 420 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4373726 -4.4353957 -2.3108907 -2.2471059 -2.2396134 -2.2366617 -2.2306409 -2.2289381 -2.2287665 -0.5033909 -0.5003563 -0.4926813 0.1938045 0.2797360 0.5142210 0.5394167 0.5950857 0.6019366 0.6159936 0.6225690 0.6973177 0.7154837 0.7511300 0.7920275 0.7961613 0.8792074 0.8989420 0.9308999 0.9397979 0.9485650 0.9509149 0.9543457 0.9857530 1.0345861 1.0627974 1.0686669 1.1429969 1.1480143 1.1978999 1.2958725 1.3468155 1.3654152 1.4314857 1.4671755 1.5702115 1.6478108 1.6690853 1.7081276 1.7363464 1.8698882 1.9121559 1.9731125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 429 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 429 128 allocate hpanel 0.4 MB dimensions 429 128 allocate spanelus 0.4 MB dimensions 429 128 allocate slen 0.4 MB dimensions 429 128 allocate x2 0.4 MB dimensions 429 128 allocate legendre 5.4 MB dimensions 429 13 128 allocate al,bl (row) 0.1 MB dimensions 429 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 429 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1315.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 404.890 Mflops Seclr4(Backtransform (CPU)) : 0.010 248.455 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.50000 0.83333 120 MATRIX SIZE 429 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4363823 -4.4363819 -2.3103866 -2.2384771 -2.2381559 -2.2379909 -2.2379832 -2.2302023 -2.2297789 -0.5156286 -0.5005031 -0.4846872 0.2221906 0.3071127 0.4875759 0.5621541 0.5675234 0.6214948 0.6385572 0.6618205 0.6785735 0.7128984 0.7186873 0.7318666 0.7528888 0.8502925 0.8920106 0.9046692 0.9338083 0.9408617 0.9417494 0.9529734 0.9681197 0.9973891 1.0537189 1.1107140 1.1692456 1.2162238 1.2465355 1.3182876 1.3462390 1.3957676 1.4232403 1.5151311 1.6242045 1.6610789 1.7282039 1.7437147 1.7478270 1.8501506 1.8527414 1.9172129 1.9951658 1.9969739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2558.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1535.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 393.670 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.58333 0.83333 121 MATRIX SIZE 425 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4367844 -4.4359777 -2.3105621 -2.2428749 -2.2387864 -2.2375945 -2.2332583 -2.2301679 -2.2296009 -0.5132189 -0.5013057 -0.4864642 0.2221607 0.2956942 0.4991651 0.5604081 0.5843980 0.6028761 0.6297441 0.6455566 0.6799927 0.7042816 0.7335979 0.7527852 0.7628239 0.8512803 0.8951299 0.9209574 0.9343480 0.9405260 0.9441814 0.9500519 0.9646102 1.0163482 1.0697034 1.1157372 1.1624743 1.1756690 1.2386861 1.2771812 1.3553114 1.3657668 1.4324907 1.5354065 1.6019291 1.6793547 1.7010661 1.7375854 1.8018940 1.8200132 1.8733729 1.9435783 1.9881031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 421 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 421 128 allocate hpanel 0.4 MB dimensions 421 128 allocate spanelus 0.4 MB dimensions 421 128 allocate slen 0.4 MB dimensions 421 128 allocate x2 0.4 MB dimensions 421 128 allocate legendre 5.3 MB dimensions 421 13 128 allocate al,bl (row) 0.1 MB dimensions 421 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 421 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1492.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 382.659 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.66667 0.83333 122 MATRIX SIZE 421 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4370779 -4.4356813 -2.3107015 -2.2463701 -2.2391698 -2.2372325 -2.2303805 -2.2296226 -2.2292106 -0.5072019 -0.5019450 -0.4916875 0.2095500 0.2885349 0.5221311 0.5480198 0.5791718 0.6132364 0.6173362 0.6382427 0.6935275 0.7020817 0.7318004 0.7690365 0.7891559 0.8670945 0.8980232 0.9339227 0.9365672 0.9433669 0.9482520 0.9525884 0.9592339 1.0335950 1.0647944 1.0912818 1.1459068 1.1530994 1.2097125 1.2786053 1.3592972 1.3766671 1.4391407 1.4873134 1.5830880 1.6928679 1.7109288 1.7276770 1.7352296 1.8557372 1.8958933 1.9482238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2540.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.25000 0.75000 0.83333 123 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4371872 -4.4355745 -2.3107570 -2.2476767 -2.2393307 -2.2370934 -2.2304750 -2.2291126 -2.2282650 -0.5024188 -0.4994988 -0.4988281 0.2029746 0.2858729 0.5295002 0.5399382 0.5896961 0.6120354 0.6156956 0.6349804 0.6972392 0.7031236 0.7263056 0.7788717 0.7949011 0.8832976 0.8979143 0.9341979 0.9385036 0.9447543 0.9454658 0.9492803 0.9970471 1.0105012 1.0518543 1.0787663 1.1343339 1.1755712 1.1882874 1.2822661 1.3512748 1.3574450 1.4353458 1.5058971 1.5933431 1.6597686 1.7074403 1.7222621 1.7250519 1.8537474 1.9041445 1.9811010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 427 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 427 128 allocate hpanel 0.4 MB dimensions 427 128 allocate spanelus 0.4 MB dimensions 427 128 allocate slen 0.4 MB dimensions 427 128 allocate x2 0.4 MB dimensions 427 128 allocate legendre 5.4 MB dimensions 427 13 128 allocate al,bl (row) 0.1 MB dimensions 427 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 427 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2595.149 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1557.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 384.467 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.41667 0.91667 124 MATRIX SIZE 427 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4368019 -4.4359644 -2.3102326 -2.2406874 -2.2402353 -2.2358839 -2.2357423 -2.2307729 -2.2294384 -0.5141053 -0.4999103 -0.4850420 0.2017163 0.3220021 0.4897315 0.5403190 0.5573877 0.6215409 0.6440541 0.6803823 0.7088583 0.7098649 0.7256689 0.7417993 0.7548217 0.8555892 0.8786203 0.8956939 0.9347933 0.9406739 0.9416672 0.9577711 0.9751936 0.9867966 1.0186809 1.0709887 1.1511874 1.2562573 1.2842931 1.3632429 1.3662467 1.4067819 1.4401819 1.4978673 1.5647123 1.5828700 1.6816727 1.7789679 1.7892642 1.8327765 1.8674997 1.9099554 1.9490908 1.9866353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 425 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 425 128 allocate hpanel 0.4 MB dimensions 425 128 allocate spanelus 0.4 MB dimensions 425 128 allocate slen 0.4 MB dimensions 425 128 allocate x2 0.4 MB dimensions 425 128 allocate legendre 5.4 MB dimensions 425 13 128 allocate al,bl (row) 0.1 MB dimensions 425 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 425 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1535.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 393.670 Mflops Seclr4(Backtransform (CPU)) : 0.010 243.844 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.50000 0.91667 125 MATRIX SIZE 425 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4363806 -4.4363791 -2.3103526 -2.2410847 -2.2407915 -2.2353736 -2.2353179 -2.2301940 -2.2298081 -0.5151354 -0.5003448 -0.4863461 0.2197068 0.3116472 0.4827622 0.5583477 0.5857868 0.6053271 0.6372081 0.6673327 0.6896622 0.7006232 0.7270206 0.7395096 0.7514427 0.8574488 0.8836179 0.9109439 0.9330586 0.9407782 0.9427399 0.9521246 0.9670972 1.0059198 1.0321845 1.0957376 1.1779485 1.2254154 1.2452256 1.3075593 1.3608713 1.3767904 1.4348522 1.5228390 1.6123209 1.6472583 1.7043809 1.7495739 1.7881182 1.8353161 1.8779439 1.9530034 1.9826960 1.9966330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2540.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1524.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.58333 0.91667 126 MATRIX SIZE 424 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4367377 -4.4360168 -2.3104725 -2.2450750 -2.2415762 -2.2349052 -2.2309582 -2.2301417 -2.2296839 -0.5119475 -0.5008021 -0.4910025 0.2169370 0.3028492 0.5050837 0.5598552 0.5759186 0.6132604 0.6360593 0.6573389 0.6815984 0.7009123 0.7225726 0.7524032 0.7777832 0.8572580 0.8902405 0.9300825 0.9336003 0.9395763 0.9450525 0.9475403 0.9564397 1.0225392 1.0392139 1.0852984 1.1817887 1.1864467 1.2313011 1.2661669 1.3621019 1.3801341 1.4660999 1.5016062 1.5695959 1.6783536 1.7137914 1.7579638 1.7681759 1.8640686 1.8977691 1.9439545 1.9963807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 427 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 427 128 allocate hpanel 0.4 MB dimensions 427 128 allocate spanelus 0.4 MB dimensions 427 128 allocate slen 0.4 MB dimensions 427 128 allocate x2 0.4 MB dimensions 427 128 allocate legendre 5.4 MB dimensions 427 13 128 allocate al,bl (row) 0.1 MB dimensions 427 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 427 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2595.149 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1557.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 399.254 Mflops Seclr4(Backtransform (CPU)) : 0.010 237.028 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.25000 0.66667 0.91667 127 MATRIX SIZE 427 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4369464 -4.4358073 -2.3105515 -2.2475554 -2.2419105 -2.2346622 -2.2303309 -2.2294230 -2.2283674 -0.5056218 -0.5011088 -0.4979614 0.2079157 0.2975756 0.5390404 0.5412775 0.5741350 0.6202403 0.6339103 0.6536506 0.6898936 0.7011077 0.7095517 0.7612775 0.7955012 0.8736270 0.8940014 0.9344610 0.9369826 0.9381536 0.9438477 0.9472918 0.9654461 1.0202449 1.0318501 1.0663614 1.1625900 1.1897493 1.2144162 1.2626849 1.3634146 1.3831516 1.4403964 1.4930521 1.5962778 1.6703910 1.7081162 1.7419291 1.7716091 1.8333017 1.9118523 1.9506792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 430 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 430 128 allocate hpanel 0.4 MB dimensions 430 128 allocate spanelus 0.4 MB dimensions 430 128 allocate slen 0.4 MB dimensions 430 128 allocate x2 0.4 MB dimensions 430 128 allocate legendre 5.5 MB dimensions 430 13 128 allocate al,bl (row) 0.1 MB dimensions 430 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 430 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1325.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 407.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 249.615 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.33333 1.00000 128 MATRIX SIZE 430 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4371939 -4.4355823 -2.3101544 -2.2427485 -2.2423362 -2.2337302 -2.2336250 -2.2313276 -2.2290831 -0.5094822 -0.4997067 -0.4857737 0.1713315 0.3299426 0.4936355 0.5214803 0.5522283 0.6199588 0.6537794 0.6694879 0.7345956 0.7388343 0.7421131 0.7696872 0.7706119 0.8493537 0.8638804 0.8895351 0.9355953 0.9409014 0.9419806 0.9602033 0.9718569 0.9894175 0.9977418 1.0373465 1.1227594 1.2818149 1.3040382 1.3891648 1.4158266 1.4218665 1.4397527 1.4638518 1.5134195 1.5442913 1.6566611 1.7281470 1.8234975 1.8285098 1.8473674 1.8918499 1.9361808 1.9672169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 430 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 430 128 allocate hpanel 0.4 MB dimensions 430 128 allocate spanelus 0.4 MB dimensions 430 128 allocate slen 0.4 MB dimensions 430 128 allocate x2 0.4 MB dimensions 430 128 allocate legendre 5.5 MB dimensions 430 13 128 allocate al,bl (row) 0.1 MB dimensions 430 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 430 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1325.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 407.728 Mflops Seclr4(Backtransform (CPU)) : 0.020 124.807 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.41667 1.00000 129 MATRIX SIZE 430 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4367866 -4.4359795 -2.3101996 -2.2431587 -2.2385238 -2.2376603 -2.2332328 -2.2307651 -2.2294922 -0.5136706 -0.4997384 -0.4867185 0.2013651 0.3257231 0.4783401 0.5441129 0.5757556 0.6090239 0.6405864 0.6738260 0.7029759 0.7259234 0.7374418 0.7446327 0.7526656 0.8630474 0.8651044 0.9031367 0.9340671 0.9402829 0.9422368 0.9564700 0.9715984 0.9907267 1.0046928 1.0686292 1.1597040 1.2583155 1.2845624 1.3361239 1.3716841 1.4050681 1.4460203 1.4797892 1.5819742 1.5964608 1.6948973 1.7864144 1.7974026 1.8016562 1.8679094 1.9043951 1.9684112 1.9738488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 428 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 428 128 allocate hpanel 0.4 MB dimensions 428 128 allocate spanelus 0.4 MB dimensions 428 128 allocate slen 0.4 MB dimensions 428 128 allocate x2 0.4 MB dimensions 428 128 allocate legendre 5.4 MB dimensions 428 13 128 allocate al,bl (row) 0.1 MB dimensions 428 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 428 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2613.425 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1568.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 696.913 Mflops Seclr4(Backtransform (CPU)) : 0.010 247.298 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.2 K= 1.16667 0.50000 1.00000 130 MATRIX SIZE 428 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4363773 -4.4363754 -2.3102641 -2.2437433 -2.2433116 -2.2327690 -2.2327633 -2.2301805 -2.2298697 -0.5138775 -0.4998346 -0.4908282 0.2140752 0.3196763 0.4801884 0.5708461 0.5714482 0.6157048 0.6397277 0.6648078 0.6831400 0.7218254 0.7290515 0.7465820 0.7601193 0.8569241 0.8759234 0.9212044 0.9315691 0.9387854 0.9440889 0.9494362 0.9588929 1.0051494 1.0125961 1.0744487 1.1966368 1.2278094 1.2604153 1.2709617 1.3594077 1.3940137 1.4376537 1.5253888 1.5763507 1.6610289 1.6901566 1.7668462 1.8117985 1.8273705 1.8734917 1.9778915 1.9796146 1.9977126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 422 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 422 128 allocate hpanel 0.4 MB dimensions 422 128 allocate spanelus 0.4 MB dimensions 422 128 allocate slen 0.4 MB dimensions 422 128 allocate x2 0.4 MB dimensions 422 128 allocate legendre 5.4 MB dimensions 422 13 128 allocate al,bl (row) 0.1 MB dimensions 422 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 422 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2505.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1878.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 400.808 Mflops Seclr4(Backtransform (CPU)) : 0.010 235.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.25000 0.58333 1.00000 131 MATRIX SIZE 422 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4366674 -4.4360771 -2.3103270 -2.2467993 -2.2441942 -2.2323981 -2.2301768 -2.2297797 -2.2291277 -0.5102837 -0.4999607 -0.4970749 0.2086585 0.3139429 0.5160461 0.5393258 0.5834990 0.6313414 0.6476908 0.6696588 0.6745849 0.7091174 0.7182571 0.7482411 0.7901222 0.8599287 0.8828955 0.9288149 0.9355995 0.9389415 0.9446914 0.9464776 0.9479061 1.0059477 1.0211328 1.0568348 1.1896169 1.2241990 1.2290848 1.2538389 1.3737434 1.4291134 1.4430293 1.4481685 1.5875086 1.6968405 1.7100348 1.7411994 1.7584060 1.8697739 1.9135775 1.9400483 1.9929753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 418 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 418 128 allocate hpanel 0.4 MB dimensions 418 128 allocate spanelus 0.4 MB dimensions 418 128 allocate slen 0.4 MB dimensions 418 128 allocate x2 0.4 MB dimensions 418 128 allocate legendre 5.3 MB dimensions 418 13 128 allocate al,bl (row) 0.1 MB dimensions 418 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 418 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2434.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1460.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 389.518 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.33333 0.66667 1.00000 132 MATRIX SIZE 418 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4367727 -4.4359690 -2.3103535 -2.2480906 -2.2443443 -2.2322704 -2.2302580 -2.2296308 -2.2277962 -0.5045391 -0.5036905 -0.5000172 0.2039424 0.3115342 0.5282626 0.5534410 0.5645762 0.6386210 0.6538019 0.6695656 0.6861077 0.6909899 0.7125010 0.7516453 0.8015344 0.8664816 0.8853974 0.9320110 0.9334420 0.9337174 0.9407032 0.9473140 0.9601911 1.0062584 1.0106046 1.0479042 1.1821791 1.2124081 1.2453992 1.2589297 1.3684038 1.3746186 1.4463658 1.4845363 1.6262318 1.6424615 1.7010914 1.7562340 1.7887878 1.8358125 1.8924034 1.9389685 1.9889291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 428 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 428 128 allocate hpanel 0.4 MB dimensions 428 128 allocate spanelus 0.4 MB dimensions 428 128 allocate slen 0.4 MB dimensions 428 128 allocate x2 0.4 MB dimensions 428 128 allocate legendre 5.4 MB dimensions 428 13 128 allocate al,bl (row) 0.1 MB dimensions 428 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 428 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1568.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 454.509 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.50000 133 MATRIX SIZE 428 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.4363639 -4.4363639 -2.3099151 -2.2493354 -2.2484919 -2.2301571 -2.2301571 -2.2273993 -2.2273958 -0.5084927 -0.5084927 -0.4977161 0.1877573 0.3642535 0.4898621 0.4898621 0.6284779 0.6701543 0.6701543 0.6718912 0.6984463 0.6984463 0.7565482 0.8017902 0.8110850 0.8248282 0.8248282 0.9247819 0.9247819 0.9378607 0.9395424 0.9395424 0.9414324 0.9638797 1.0146255 1.0146255 1.1508474 1.2483159 1.2746519 1.2810195 1.4140500 1.4140500 1.4230285 1.5411203 1.5411203 1.6199960 1.7258552 1.7365886 1.7719611 1.7719611 1.8490938 1.9301505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 418 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 418 128 allocate hpanel 0.4 MB dimensions 418 128 allocate spanelus 0.4 MB dimensions 418 128 allocate slen 0.4 MB dimensions 418 128 allocate x2 0.4 MB dimensions 418 128 allocate legendre 5.3 MB dimensions 418 13 128 allocate al,bl (row) 0.1 MB dimensions 418 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 418 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1460.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 442.634 Mflops Seclr4(Backtransform (CPU)) : 0.010 227.141 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 1.00000 0.50000 134 MATRIX SIZE 418 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.4380112 -4.4347826 -2.3110089 -2.2466488 -2.2466488 -2.2316032 -2.2291974 -2.2291974 -2.2280604 -0.5043398 -0.4878931 -0.4878931 0.1223675 0.2731786 0.4617401 0.5630850 0.5630850 0.5772886 0.6806776 0.6820591 0.7082437 0.7082437 0.8450443 0.8450443 0.8616961 0.8621590 0.8829555 0.9147041 0.9147041 0.9366824 0.9551940 0.9761431 0.9811497 0.9811497 1.0090056 1.0817797 1.1793034 1.2138367 1.2138367 1.3255174 1.3255174 1.3366163 1.4007343 1.4437580 1.4962239 1.4962239 1.5498676 1.7233442 1.7356386 1.8670923 1.8670923 1.9102473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 417 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 417 128 allocate hpanel 0.4 MB dimensions 417 128 allocate spanelus 0.4 MB dimensions 417 128 allocate slen 0.4 MB dimensions 417 128 allocate x2 0.4 MB dimensions 417 128 allocate legendre 5.3 MB dimensions 417 13 128 allocate al,bl (row) 0.1 MB dimensions 417 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 417 2 Time for al,bl (hamilt) : 0.0 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) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1450.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 420.358 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.91667 0.58333 135 MATRIX SIZE 417 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4379548 -4.4348366 -2.3111555 -2.2463748 -2.2463569 -2.2313376 -2.2295093 -2.2294966 -2.2281249 -0.5050381 -0.4897026 -0.4875405 0.1372172 0.2673020 0.4689553 0.5587193 0.5590398 0.5827958 0.6545893 0.6726206 0.6953674 0.7157475 0.8318927 0.8448882 0.8541681 0.8760712 0.8933653 0.9199155 0.9336302 0.9407720 0.9570154 0.9679909 0.9848436 0.9961090 1.0205211 1.0724023 1.1461614 1.2423890 1.2505155 1.2888270 1.3020813 1.3517483 1.4033737 1.4298557 1.4759038 1.4776600 1.5786721 1.7011547 1.7581460 1.8757916 1.9062423 1.9381502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 415 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 415 128 allocate hpanel 0.4 MB dimensions 415 128 allocate spanelus 0.4 MB dimensions 415 128 allocate slen 0.4 MB dimensions 415 128 allocate x2 0.4 MB dimensions 415 128 allocate legendre 5.3 MB dimensions 415 13 128 allocate al,bl (row) 0.1 MB dimensions 415 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 415 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2382.446 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1429.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 366.530 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.83333 0.66667 136 MATRIX SIZE 415 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4377894 -4.4349939 -2.3111793 -2.2455615 -2.2454844 -2.2310571 -2.2304232 -2.2303604 -2.2283155 -0.5050492 -0.4948082 -0.4868416 0.1603526 0.2669123 0.4814053 0.5574441 0.5589695 0.5936586 0.6241872 0.6716259 0.6719736 0.7258384 0.8044786 0.8311984 0.8338172 0.8738158 0.9015912 0.9236058 0.9444782 0.9506266 0.9568413 0.9620133 0.9928941 1.0011535 1.0371800 1.0927997 1.1112435 1.2316357 1.2594138 1.2922605 1.3008999 1.3408572 1.3827761 1.4574675 1.4791260 1.5246647 1.6079245 1.7131172 1.7787822 1.8684643 1.9332888 1.9622398 1.9938239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 417 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 417 128 allocate hpanel 0.4 MB dimensions 417 128 allocate spanelus 0.4 MB dimensions 417 128 allocate slen 0.4 MB dimensions 417 128 allocate x2 0.4 MB dimensions 417 128 allocate legendre 5.3 MB dimensions 417 13 128 allocate al,bl (row) 0.1 MB dimensions 417 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 417 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2417.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1450.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 371.855 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.91667 0.66667 137 MATRIX SIZE 417 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4379009 -4.4348881 -2.3112767 -2.2468001 -2.2453788 -2.2311208 -2.2305263 -2.2290699 -2.2281823 -0.5055873 -0.4895859 -0.4891037 0.1512559 0.2624519 0.4729912 0.5505007 0.5644799 0.5857161 0.6493294 0.6498435 0.6950478 0.7103426 0.8255490 0.8386789 0.8476400 0.8884568 0.8980958 0.9267189 0.9399299 0.9495291 0.9601390 0.9638234 0.9957938 1.0030825 1.0365632 1.0646136 1.1461838 1.2172296 1.2408112 1.2990422 1.3008466 1.3493662 1.3809085 1.4380509 1.4676033 1.4770226 1.6065936 1.6859876 1.7739616 1.8978322 1.9467631 1.9477967 1.9951535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 421 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 421 128 allocate hpanel 0.4 MB dimensions 421 128 allocate spanelus 0.4 MB dimensions 421 128 allocate slen 0.4 MB dimensions 421 128 allocate x2 0.4 MB dimensions 421 128 allocate legendre 5.3 MB dimensions 421 13 128 allocate al,bl (row) 0.1 MB dimensions 421 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 421 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2487.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1492.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 382.659 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.75000 0.75000 138 MATRIX SIZE 421 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4375299 -4.4352486 -2.3110775 -2.2442318 -2.2441151 -2.2320220 -2.2317695 -2.2306664 -2.2286711 -0.5045583 -0.5014947 -0.4860091 0.1872427 0.2709186 0.4956320 0.5651476 0.5663268 0.5945630 0.6085680 0.6424790 0.6764524 0.7312673 0.7749425 0.8046994 0.8074386 0.8643100 0.9037285 0.9270712 0.9440524 0.9466955 0.9521033 0.9580189 0.9770725 1.0433256 1.0496204 1.0942336 1.1410327 1.1901426 1.2347240 1.2573704 1.3320870 1.3614198 1.3815977 1.4861092 1.5114075 1.6037558 1.6474697 1.7445223 1.7838325 1.8609807 1.9312540 1.9314745 1.9914096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 419 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 419 128 allocate hpanel 0.4 MB dimensions 419 128 allocate spanelus 0.4 MB dimensions 419 128 allocate slen 0.4 MB dimensions 419 128 allocate x2 0.4 MB dimensions 419 128 allocate legendre 5.3 MB dimensions 419 13 128 allocate al,bl (row) 0.1 MB dimensions 419 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 419 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2452.002 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1839.001 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 377.231 Mflops Seclr4(Backtransform (CPU)) : 0.010 232.618 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.83333 0.75000 139 MATRIX SIZE 419 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4377410 -4.4350427 -2.3112604 -2.2466437 -2.2439119 -2.2321501 -2.2308095 -2.2292605 -2.2284003 -0.5053574 -0.4944697 -0.4886161 0.1717928 0.2632010 0.4829399 0.5493566 0.5703240 0.5954419 0.6227254 0.6456473 0.6816679 0.7178683 0.7991830 0.8228000 0.8291100 0.8869298 0.9034488 0.9294001 0.9434805 0.9531897 0.9574070 0.9616684 0.9975878 1.0236894 1.0543227 1.0811729 1.1280334 1.1945407 1.2103628 1.2987665 1.3107571 1.3514742 1.3794648 1.4237050 1.5036045 1.5448444 1.6377237 1.7016525 1.7789634 1.9118975 1.9242922 1.9801168 1.9910759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 418 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 418 128 allocate hpanel 0.4 MB dimensions 418 128 allocate spanelus 0.4 MB dimensions 418 128 allocate slen 0.4 MB dimensions 418 128 allocate x2 0.4 MB dimensions 418 128 allocate legendre 5.3 MB dimensions 418 13 128 allocate al,bl (row) 0.1 MB dimensions 418 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 418 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2434.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1460.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 374.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.66667 0.83333 140 MATRIX SIZE 418 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4371915 -4.4355773 -2.3108725 -2.2424501 -2.2423170 -2.2339514 -2.2335910 -2.2303823 -2.2290917 -0.5087043 -0.5029176 -0.4852435 0.2116075 0.2793181 0.5031351 0.5672370 0.5770699 0.5942153 0.6143446 0.6277533 0.6763228 0.7295633 0.7496665 0.7757824 0.7777500 0.8561163 0.9016097 0.9266333 0.9388805 0.9418078 0.9484772 0.9522050 0.9705538 1.0379593 1.0924186 1.1026507 1.1607728 1.1626521 1.2289434 1.2428772 1.3503085 1.3570099 1.3889634 1.5390969 1.5752247 1.6415536 1.7029812 1.7570081 1.7771544 1.8357357 1.9071138 1.9329574 1.9791241 1.9808783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 416 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 416 128 allocate hpanel 0.4 MB dimensions 416 128 allocate spanelus 0.4 MB dimensions 416 128 allocate slen 0.4 MB dimensions 416 128 allocate x2 0.4 MB dimensions 416 128 allocate legendre 5.3 MB dimensions 416 13 128 allocate al,bl (row) 0.1 MB dimensions 416 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 416 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1439.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 383.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 229.299 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.75000 0.83333 141 MATRIX SIZE 416 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4374895 -4.4352839 -2.3111098 -2.2458891 -2.2420135 -2.2341501 -2.2305647 -2.2300788 -2.2286930 -0.5044546 -0.5012615 -0.4877586 0.1943930 0.2688896 0.4966932 0.5566342 0.5827874 0.5945487 0.6104548 0.6311250 0.6777994 0.7229822 0.7688755 0.8007751 0.8035089 0.8768795 0.9044555 0.9319379 0.9429731 0.9493154 0.9518988 0.9582619 0.9766181 1.0609118 1.0708355 1.0977310 1.1338119 1.1610489 1.1933027 1.2670706 1.3343830 1.3525646 1.4077843 1.4368702 1.5531651 1.6264366 1.6777839 1.7308666 1.7705481 1.8850552 1.9195381 1.9491424 1.9668772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 419 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 419 128 allocate hpanel 0.4 MB dimensions 419 128 allocate spanelus 0.4 MB dimensions 419 128 allocate slen 0.4 MB dimensions 419 128 allocate x2 0.4 MB dimensions 419 128 allocate legendre 5.3 MB dimensions 419 13 128 allocate al,bl (row) 0.1 MB dimensions 419 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 419 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1471.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 377.231 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.83333 0.83333 142 MATRIX SIZE 419 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4375980 -4.4351789 -2.3111988 -2.2471952 -2.2418831 -2.2342703 -2.2306512 -2.2287528 -2.2285447 -0.5048650 -0.4941399 -0.4931654 0.1867147 0.2651383 0.4924906 0.5478055 0.5818076 0.6046022 0.6196854 0.6249248 0.6804190 0.7153736 0.7775514 0.8063857 0.8151644 0.8938017 0.9039242 0.9323767 0.9435415 0.9522271 0.9537408 0.9567159 1.0101812 1.0450359 1.0663933 1.0814850 1.1488839 1.1517936 1.1656006 1.2824465 1.3295552 1.3496913 1.3955784 1.4178542 1.5678222 1.5960296 1.6610142 1.7057313 1.7571581 1.8915671 1.9504251 1.9686974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1270.417 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.58333 0.91667 143 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4367984 -4.4359653 -2.3106196 -2.2403978 -2.2402440 -2.2361556 -2.2357025 -2.2300929 -2.2296100 -0.5136038 -0.5016507 -0.4847599 0.2250237 0.2932249 0.4928717 0.5645243 0.5827567 0.6022560 0.6283571 0.6512342 0.6619794 0.7199271 0.7325888 0.7451246 0.7585032 0.8581115 0.8944780 0.9165561 0.9344800 0.9427376 0.9441729 0.9495336 0.9701298 1.0250172 1.0686906 1.1335707 1.1505419 1.1751277 1.2250237 1.3062517 1.3561568 1.3593078 1.3760837 1.5678741 1.6544358 1.6745583 1.6946311 1.7056089 1.7764839 1.8482660 1.9034702 1.9293165 1.9887978 1.9987154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 420 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 420 128 allocate hpanel 0.4 MB dimensions 420 128 allocate spanelus 0.4 MB dimensions 420 128 allocate slen 0.4 MB dimensions 420 128 allocate x2 0.4 MB dimensions 420 128 allocate legendre 5.3 MB dimensions 420 13 128 allocate al,bl (row) 0.1 MB dimensions 420 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 420 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1234.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1852.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 395.136 Mflops Seclr4(Backtransform (CPU)) : 0.020 116.865 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.66667 0.91667 144 MATRIX SIZE 420 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4371639 -4.4356034 -2.3108649 -2.2445945 -2.2398603 -2.2364272 -2.2314726 -2.2303378 -2.2291247 -0.5081940 -0.5028926 -0.4869696 0.2134306 0.2799025 0.5054890 0.5660567 0.5756241 0.6041321 0.6103498 0.6297659 0.6785515 0.7187301 0.7439318 0.7737595 0.7824118 0.8635990 0.9007536 0.9314271 0.9385407 0.9435705 0.9480470 0.9506977 0.9673708 1.0510788 1.0875317 1.1133205 1.1366615 1.1494604 1.2232946 1.2473846 1.3456283 1.3509592 1.4194500 1.4952020 1.6088493 1.6726767 1.6993467 1.7367526 1.7752637 1.8646613 1.8868013 1.9342768 1.9816426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 418 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 418 128 allocate hpanel 0.4 MB dimensions 418 128 allocate spanelus 0.4 MB dimensions 418 128 allocate slen 0.4 MB dimensions 418 128 allocate x2 0.4 MB dimensions 418 128 allocate legendre 5.3 MB dimensions 418 13 128 allocate al,bl (row) 0.1 MB dimensions 418 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 418 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1217.244 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1825.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 389.518 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.75000 0.91667 145 MATRIX SIZE 418 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4373715 -4.4353964 -2.3110117 -2.2470893 -2.2396055 -2.2366845 -2.2304766 -2.2289320 -2.2287639 -0.5037190 -0.5004195 -0.4926100 0.2012591 0.2727060 0.5079773 0.5523211 0.5956597 0.5980238 0.6178534 0.6206169 0.6811962 0.7118902 0.7497555 0.7929775 0.7951083 0.8878835 0.9036833 0.9347239 0.9423246 0.9461486 0.9505222 0.9538307 0.9874927 1.0472755 1.0901959 1.1040666 1.1243427 1.1372224 1.1731978 1.2625952 1.3486679 1.3621150 1.3926391 1.4576473 1.6164950 1.6680261 1.6848095 1.7130786 1.7318419 1.8672462 1.9312580 1.9691179 1.9904399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 430 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 430 128 allocate hpanel 0.4 MB dimensions 430 128 allocate spanelus 0.4 MB dimensions 430 128 allocate slen 0.4 MB dimensions 430 128 allocate x2 0.4 MB dimensions 430 128 allocate legendre 5.5 MB dimensions 430 13 128 allocate al,bl (row) 0.1 MB dimensions 430 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 430 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1590.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 392.627 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.50000 1.00000 146 MATRIX SIZE 430 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4363844 -4.4363811 -2.3103859 -2.2384760 -2.2381731 -2.2380068 -2.2379842 -2.2302075 -2.2297779 -0.5155910 -0.5005433 -0.4846898 0.2213626 0.3097349 0.4832784 0.5604622 0.5678345 0.6210486 0.6394171 0.6702581 0.6785533 0.7122091 0.7141688 0.7277783 0.7539643 0.8660092 0.8819001 0.9047206 0.9335717 0.9409680 0.9424451 0.9526993 0.9715100 1.0082921 1.0361659 1.0993900 1.1709454 1.2241410 1.2379637 1.3572258 1.3599228 1.3746080 1.3845848 1.5412583 1.6306371 1.6344309 1.7230008 1.7474570 1.7561639 1.8466088 1.8775962 1.9546427 1.9774702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1270.417 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 390.898 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.58333 1.00000 147 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4367841 -4.4359781 -2.3105870 -2.2428500 -2.2387921 -2.2376068 -2.2332729 -2.2300931 -2.2296349 -0.5131362 -0.5014661 -0.4864444 0.2231355 0.2957068 0.4953033 0.5639211 0.5890044 0.5943210 0.6320893 0.6486927 0.6778962 0.7023624 0.7290325 0.7572318 0.7602108 0.8589033 0.8926682 0.9216910 0.9341267 0.9421806 0.9448433 0.9483128 0.9667400 1.0325716 1.0525713 1.1156906 1.1611500 1.1781141 1.2375251 1.2772600 1.3493794 1.3607064 1.4183823 1.5540085 1.6164284 1.6764484 1.6922846 1.7280959 1.8170198 1.8236733 1.9016890 1.9481490 1.9885575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 424 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 424 128 allocate hpanel 0.4 MB dimensions 424 128 allocate spanelus 0.4 MB dimensions 424 128 allocate slen 0.4 MB dimensions 424 128 allocate x2 0.4 MB dimensions 424 128 allocate legendre 5.4 MB dimensions 424 13 128 allocate al,bl (row) 0.1 MB dimensions 424 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 424 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1270.417 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1905.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 376.420 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.66667 1.00000 148 MATRIX SIZE 424 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4370785 -4.4356824 -2.3107472 -2.2463568 -2.2391992 -2.2372404 -2.2303296 -2.2296252 -2.2292297 -0.5070775 -0.5022220 -0.4916608 0.2119995 0.2859993 0.5186652 0.5592502 0.5739878 0.6118487 0.6175121 0.6398994 0.6875080 0.7006318 0.7294938 0.7693413 0.7876349 0.8724178 0.8988809 0.9360619 0.9378520 0.9410954 0.9476583 0.9528774 0.9592383 1.0460318 1.0612656 1.0963184 1.1499147 1.1577612 1.2015577 1.2537123 1.3554892 1.3823857 1.4274295 1.4772997 1.6142091 1.7002596 1.7132460 1.7265391 1.7342251 1.8636475 1.9124929 1.9368614 1.9979517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 422 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 422 128 allocate hpanel 0.4 MB dimensions 422 128 allocate spanelus 0.4 MB dimensions 422 128 allocate slen 0.4 MB dimensions 422 128 allocate x2 0.4 MB dimensions 422 128 allocate legendre 5.4 MB dimensions 422 13 128 allocate al,bl (row) 0.1 MB dimensions 422 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 422 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2505.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1503.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 400.808 Mflops Seclr4(Backtransform (CPU)) : 0.010 231.509 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.25000 0.75000 1.00000 149 MATRIX SIZE 422 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4371879 -4.4355716 -2.3108076 -2.2476407 -2.2393420 -2.2370686 -2.2304487 -2.2290828 -2.2282732 -0.5025121 -0.4994452 -0.4988992 0.2058592 0.2824768 0.5262174 0.5484557 0.5910517 0.6116212 0.6141055 0.6360854 0.6878579 0.7015445 0.7239252 0.7785435 0.7945947 0.8872537 0.9012470 0.9356798 0.9400390 0.9435104 0.9435996 0.9490140 1.0006959 1.0108638 1.0648035 1.0839480 1.1410994 1.1617645 1.1955984 1.2537567 1.3536094 1.3548047 1.4214128 1.4976932 1.6210454 1.6611447 1.7202316 1.7254329 1.7311189 1.8382605 1.9304333 1.9820656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 414 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 414 128 allocate hpanel 0.4 MB dimensions 414 128 allocate spanelus 0.4 MB dimensions 414 128 allocate slen 0.4 MB dimensions 414 128 allocate x2 0.4 MB dimensions 414 128 allocate legendre 5.3 MB dimensions 414 13 128 allocate al,bl (row) 0.1 MB dimensions 414 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 414 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1419.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 411.350 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 1.00000 0.66667 150 MATRIX SIZE 414 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.4380093 -4.4347829 -2.3113844 -2.2466525 -2.2466525 -2.2311626 -2.2291729 -2.2291729 -2.2280491 -0.5062102 -0.4876048 -0.4876048 0.1419141 0.2575100 0.4636946 0.5572277 0.5572277 0.5780455 0.6572993 0.6636464 0.6966483 0.6966483 0.8579447 0.8579447 0.8611906 0.8918282 0.9005315 0.9275758 0.9275758 0.9416446 0.9575716 0.9760958 0.9951891 0.9951891 1.0285602 1.0679911 1.1651688 1.2343528 1.2343528 1.2888846 1.2888846 1.3636352 1.3659395 1.4216452 1.4444437 1.4444437 1.5852210 1.6613110 1.7830924 1.9251768 1.9370709 1.9370709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 415 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 415 128 allocate hpanel 0.4 MB dimensions 415 128 allocate spanelus 0.4 MB dimensions 415 128 allocate slen 0.4 MB dimensions 415 128 allocate x2 0.4 MB dimensions 415 128 allocate legendre 5.3 MB dimensions 415 13 128 allocate al,bl (row) 0.1 MB dimensions 415 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 415 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1786.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 352.955 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.91667 0.75000 151 MATRIX SIZE 415 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4379538 -4.4348363 -2.3114798 -2.2463707 -2.2463585 -2.2309535 -2.2295146 -2.2294718 -2.2281129 -0.5066281 -0.4894535 -0.4872892 0.1555238 0.2539893 0.4656418 0.5554429 0.5558624 0.5821219 0.6448327 0.6560442 0.6849577 0.7010217 0.8439741 0.8539904 0.8553661 0.8961341 0.9060822 0.9314484 0.9449028 0.9476590 0.9592284 0.9692726 0.9990584 1.0048613 1.0440101 1.0709096 1.1457981 1.2303877 1.2372972 1.2818172 1.2927143 1.3301533 1.3661914 1.4276690 1.4353237 1.4624707 1.6127068 1.6500529 1.8088051 1.9168488 1.9557052 1.9822660 1.9885587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 418 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 418 128 allocate hpanel 0.4 MB dimensions 418 128 allocate spanelus 0.4 MB dimensions 418 128 allocate slen 0.4 MB dimensions 418 128 allocate x2 0.4 MB dimensions 418 128 allocate legendre 5.3 MB dimensions 418 13 128 allocate al,bl (row) 0.1 MB dimensions 418 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 418 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1460.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 405.748 Mflops Seclr4(Backtransform (CPU)) : 0.020 113.571 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.83333 0.83333 152 MATRIX SIZE 418 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4377890 -4.4349961 -2.3114179 -2.2455580 -2.2454817 -2.2307528 -2.2304413 -2.2303571 -2.2283464 -0.5061538 -0.4946484 -0.4866631 0.1751265 0.2562648 0.4746559 0.5591704 0.5594031 0.5918579 0.6208583 0.6612935 0.6619987 0.7114317 0.8110709 0.8337709 0.8385028 0.8882910 0.9077390 0.9333653 0.9462420 0.9547185 0.9586341 0.9625244 0.9949599 1.0212668 1.0692264 1.1114416 1.1146510 1.1937559 1.2204122 1.2648271 1.3173021 1.3283904 1.3593558 1.4396294 1.4553570 1.5406959 1.6451278 1.6885200 1.8297063 1.9023136 1.9253491 1.9925476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 423 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 423 128 allocate hpanel 0.4 MB dimensions 423 128 allocate spanelus 0.4 MB dimensions 423 128 allocate slen 0.4 MB dimensions 423 128 allocate x2 0.4 MB dimensions 423 128 allocate legendre 5.4 MB dimensions 423 13 128 allocate al,bl (row) 0.1 MB dimensions 423 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 423 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2522.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1513.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 403.664 Mflops Seclr4(Backtransform (CPU)) : 0.010 232.608 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.91667 0.83333 153 MATRIX SIZE 423 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4379009 -4.4348891 -2.3115331 -2.2467908 -2.2453990 -2.2308091 -2.2305404 -2.2290796 -2.2281887 -0.5068209 -0.4893583 -0.4889566 0.1668444 0.2517868 0.4667029 0.5513358 0.5604564 0.5853200 0.6400232 0.6486431 0.6752966 0.7026126 0.8355218 0.8457484 0.8477046 0.9017832 0.9072452 0.9339160 0.9450185 0.9551290 0.9623851 0.9645957 1.0096924 1.0143445 1.0623878 1.0700491 1.1453648 1.2054504 1.2076508 1.2899593 1.3040590 1.3242939 1.3600621 1.3882526 1.4664753 1.4963160 1.6379612 1.6399187 1.8270569 1.9276892 1.9411125 1.9970211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 417 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 417 128 allocate hpanel 0.4 MB dimensions 417 128 allocate spanelus 0.4 MB dimensions 417 128 allocate slen 0.4 MB dimensions 417 128 allocate x2 0.4 MB dimensions 417 128 allocate legendre 5.3 MB dimensions 417 13 128 allocate al,bl (row) 0.1 MB dimensions 417 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 417 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1812.793 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 292.977 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.75000 0.91667 154 MATRIX SIZE 417 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4375300 -4.4352471 -2.3112157 -2.2441976 -2.2441133 -2.2320226 -2.2317711 -2.2305121 -2.2286653 -0.5049226 -0.5016311 -0.4859079 0.1966164 0.2639559 0.4888197 0.5683732 0.5733641 0.5921429 0.6065925 0.6337928 0.6705642 0.7227530 0.7757668 0.8045677 0.8118467 0.8747207 0.9059219 0.9340764 0.9454394 0.9472827 0.9523329 0.9557270 0.9806566 1.0616692 1.0832100 1.1006502 1.1480516 1.1700376 1.1994908 1.2298313 1.3299779 1.3408901 1.3794074 1.4907392 1.4919745 1.6113585 1.7000294 1.7414309 1.8189704 1.8734360 1.9156529 1.9261447 1.9678419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 422 allocate HS 1.4 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 422 128 allocate hpanel 0.4 MB dimensions 422 128 allocate spanelus 0.4 MB dimensions 422 128 allocate slen 0.4 MB dimensions 422 128 allocate x2 0.4 MB dimensions 422 128 allocate legendre 5.4 MB dimensions 422 13 128 allocate al,bl (row) 0.1 MB dimensions 422 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 422 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1252.524 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1878.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 400.808 Mflops Seclr4(Backtransform (CPU)) : 0.010 231.509 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.83333 0.91667 155 MATRIX SIZE 422 WEIGHT=16.00 PGR: EIGENVALUES ARE: -4.4377415 -4.4350422 -2.3114229 -2.2466431 -2.2439014 -2.2321594 -2.2306232 -2.2292675 -2.2283942 -0.5060927 -0.4943554 -0.4885044 0.1825349 0.2555610 0.4766233 0.5535003 0.5688134 0.5948169 0.6207528 0.6465375 0.6646253 0.7109462 0.8039758 0.8270226 0.8289496 0.8959785 0.9079391 0.9345509 0.9458071 0.9545893 0.9561561 0.9627112 0.9993025 1.0428196 1.0834689 1.0988599 1.1330417 1.1677608 1.1801203 1.2644736 1.3286053 1.3376123 1.3666435 1.3875510 1.5115520 1.5663958 1.6619433 1.6783004 1.8249793 1.8991559 1.9414321 1.9751559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 416 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 416 128 allocate hpanel 0.4 MB dimensions 416 128 allocate spanelus 0.4 MB dimensions 416 128 allocate slen 0.4 MB dimensions 416 128 allocate x2 0.4 MB dimensions 416 128 allocate legendre 5.3 MB dimensions 416 13 128 allocate al,bl (row) 0.1 MB dimensions 416 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 416 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2399.710 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1799.782 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 369.186 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.66667 1.00000 156 MATRIX SIZE 416 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4371918 -4.4355763 -2.3109232 -2.2424196 -2.2423227 -2.2339651 -2.2335929 -2.2303188 -2.2290866 -0.5085458 -0.5032484 -0.4852058 0.2149186 0.2770923 0.4991226 0.5681178 0.5826460 0.5975548 0.6067485 0.6265236 0.6736923 0.7277166 0.7477863 0.7758186 0.7796136 0.8616764 0.9012408 0.9286961 0.9386086 0.9448601 0.9482941 0.9493743 0.9734259 1.0562017 1.0949965 1.1047636 1.1445253 1.1605915 1.2178627 1.2520249 1.3352303 1.3453925 1.3861781 1.5528471 1.5700980 1.6572072 1.6974730 1.7692342 1.8067919 1.8254160 1.9177577 1.9297679 1.9501703 1.9830768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 419 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 419 128 allocate hpanel 0.4 MB dimensions 419 128 allocate spanelus 0.4 MB dimensions 419 128 allocate slen 0.4 MB dimensions 419 128 allocate x2 0.4 MB dimensions 419 128 allocate legendre 5.3 MB dimensions 419 13 128 allocate al,bl (row) 0.1 MB dimensions 419 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 419 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1839.001 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 377.231 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.75000 1.00000 157 MATRIX SIZE 419 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4374909 -4.4352854 -2.3111797 -2.2458939 -2.2420125 -2.2341611 -2.2304866 -2.2301084 -2.2287097 -0.5046536 -0.5013208 -0.4877193 0.1991785 0.2652211 0.4929215 0.5616447 0.5834436 0.5930511 0.6099510 0.6284024 0.6723176 0.7196061 0.7692788 0.8017450 0.8036468 0.8820487 0.9056462 0.9348302 0.9451697 0.9467517 0.9518676 0.9584065 0.9773395 1.0715548 1.0942016 1.1146062 1.1220715 1.1528499 1.1719955 1.2470635 1.3386392 1.3443691 1.4044616 1.4220478 1.5645707 1.6287890 1.7107892 1.7215455 1.7814367 1.8937487 1.9115589 1.9352301 1.9683438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 420 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 420 128 allocate hpanel 0.4 MB dimensions 420 128 allocate spanelus 0.4 MB dimensions 420 128 allocate slen 0.4 MB dimensions 420 128 allocate x2 0.4 MB dimensions 420 128 allocate legendre 5.3 MB dimensions 420 13 128 allocate al,bl (row) 0.1 MB dimensions 420 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 420 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2469.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1481.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 395.136 Mflops Seclr4(Backtransform (CPU)) : 0.010 229.320 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.16667 0.83333 1.00000 158 MATRIX SIZE 420 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4375986 -4.4351780 -2.3112742 -2.2471786 -2.2418859 -2.2342787 -2.2305711 -2.2287602 -2.2285340 -0.5051867 -0.4940371 -0.4931648 0.1918791 0.2611007 0.4889404 0.5523297 0.5806687 0.6046894 0.6178824 0.6272502 0.6692504 0.7133504 0.7792124 0.8075538 0.8150661 0.8975987 0.9070429 0.9341514 0.9450323 0.9530135 0.9532246 0.9547709 1.0112139 1.0498314 1.0869850 1.1147318 1.1340882 1.1380908 1.1506076 1.2600957 1.3409599 1.3475921 1.3622260 1.4155569 1.5775059 1.6179627 1.6707084 1.6895047 1.7790149 1.8794875 1.9533032 1.9712322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 414 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 414 128 allocate hpanel 0.4 MB dimensions 414 128 allocate spanelus 0.4 MB dimensions 414 128 allocate slen 0.4 MB dimensions 414 128 allocate x2 0.4 MB dimensions 414 128 allocate legendre 5.3 MB dimensions 414 13 128 allocate al,bl (row) 0.1 MB dimensions 414 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 414 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1419.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 430.048 Mflops Seclr4(Backtransform (CPU)) : 0.010 227.100 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 1.00000 0.83333 159 MATRIX SIZE 414 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -4.4380093 -4.4347822 -2.3116571 -2.2466526 -2.2466526 -2.2308389 -2.2291721 -2.2291721 -2.2280355 -0.5075585 -0.4873995 -0.4873995 0.1583433 0.2470837 0.4577042 0.5532353 0.5532353 0.5786205 0.6462420 0.6522900 0.6889715 0.6889715 0.8605297 0.8661634 0.8661634 0.9096835 0.9192420 0.9368165 0.9368165 0.9459773 0.9589594 0.9760743 1.0092312 1.0092312 1.0448984 1.0575526 1.1557569 1.2259646 1.2259646 1.2996233 1.2996233 1.3040240 1.3815222 1.3931659 1.3931659 1.4484222 1.6042860 1.6190459 1.8352943 1.9557480 1.9588286 1.9971155 1.9971155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 426 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 426 128 allocate hpanel 0.4 MB dimensions 426 128 allocate spanelus 0.4 MB dimensions 426 128 allocate slen 0.4 MB dimensions 426 128 allocate x2 0.4 MB dimensions 426 128 allocate legendre 5.4 MB dimensions 426 13 128 allocate al,bl (row) 0.1 MB dimensions 426 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 426 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 51 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1546.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 396.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.91667 0.91667 160 MATRIX SIZE 426 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.4379547 -4.4348387 -2.3116667 -2.2463986 -2.2463659 -2.2307412 -2.2295388 -2.2294761 -2.2281355 -0.5075420 -0.4893273 -0.4871524 0.1675727 0.2465890 0.4593490 0.5536880 0.5538436 0.5819872 0.6409701 0.6484740 0.6792505 0.6930904 0.8510165 0.8535042 0.8606074 0.9084253 0.9110710 0.9380151 0.9467538 0.9563131 0.9601366 0.9697292 1.0098359 1.0103328 1.0608060 1.0723924 1.1486498 1.2049488 1.2156041 1.2759610 1.3161185 1.3207688 1.3451362 1.3830940 1.4232044 1.4878854 1.6045606 1.6416888 1.8610592 1.9210672 1.9610049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 418 allocate HS 1.3 MB allocate Z 3.2 MB allocate spanel 0.4 MB dimensions 418 128 allocate hpanel 0.4 MB dimensions 418 128 allocate spanelus 0.4 MB dimensions 418 128 allocate slen 0.4 MB dimensions 418 128 allocate x2 0.4 MB dimensions 418 128 allocate legendre 5.3 MB dimensions 418 13 128 allocate al,bl (row) 0.1 MB dimensions 418 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 418 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1217.244 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1825.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 389.518 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.83333 1.00000 161 MATRIX SIZE 418 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4377902 -4.4349935 -2.3115047 -2.2455532 -2.2454780 -2.2306104 -2.2305002 -2.2303699 -2.2283075 -0.5065417 -0.4945962 -0.4866009 0.1811686 0.2523162 0.4708231 0.5592956 0.5602379 0.5912692 0.6199695 0.6584412 0.6585289 0.7061212 0.8140017 0.8336201 0.8410640 0.8939356 0.9090845 0.9370445 0.9466275 0.9556382 0.9595174 0.9625841 0.9963861 1.0295923 1.0838268 1.1214124 1.1269294 1.1686676 1.2024305 1.2462561 1.3284872 1.3319779 1.3457099 1.4207956 1.4548690 1.5521993 1.6546883 1.6815734 1.8714296 1.8911534 1.9334796 1.9801506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 428 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 428 128 allocate hpanel 0.4 MB dimensions 428 128 allocate spanelus 0.4 MB dimensions 428 128 allocate slen 0.4 MB dimensions 428 128 allocate x2 0.4 MB dimensions 428 128 allocate legendre 5.4 MB dimensions 428 13 128 allocate al,bl (row) 0.1 MB dimensions 428 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 428 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1568.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 402.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 238.139 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.08333 0.91667 1.00000 162 MATRIX SIZE 428 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.4379023 -4.4348889 -2.3116261 -2.2467898 -2.2453836 -2.2306742 -2.2305900 -2.2290935 -2.2281961 -0.5072688 -0.4892738 -0.4889039 0.1732045 0.2478681 0.4629120 0.5515221 0.5591718 0.5851056 0.6368114 0.6516239 0.6658048 0.6998408 0.8394747 0.8469904 0.8487164 0.9069487 0.9102875 0.9363388 0.9466161 0.9569847 0.9631773 0.9642935 1.0124169 1.0224940 1.0733857 1.0745826 1.1480686 1.1935123 1.1944338 1.2699271 1.3274966 1.3329671 1.3467651 1.3507062 1.4626702 1.5169165 1.6141338 1.6522357 1.8812535 1.8842076 1.9714888 1.9876258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 430 allocate HS 1.4 MB allocate Z 3.3 MB allocate spanel 0.4 MB dimensions 430 128 allocate hpanel 0.4 MB dimensions 430 128 allocate spanelus 0.4 MB dimensions 430 128 allocate slen 0.4 MB dimensions 430 128 allocate x2 0.4 MB dimensions 430 128 allocate legendre 5.5 MB dimensions 430 13 128 allocate al,bl (row) 0.1 MB dimensions 430 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 430 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 76 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 51 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1590.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 424.037 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 1.00000 1.00000 1.00000 163 MATRIX SIZE 430 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -4.4380103 -4.4347875 -2.3117578 -2.2466683 -2.2466683 -2.2307649 -2.2291827 -2.2291827 -2.2281055 -0.5080692 -0.4873319 -0.4873319 0.1650024 0.2433216 0.4538226 0.5516247 0.5516247 0.5786999 0.6431207 0.6483111 0.6861726 0.6861726 0.8602848 0.8685761 0.8685761 0.9124593 0.9315563 0.9397711 0.9397711 0.9470090 0.9586629 0.9760277 1.0148373 1.0148373 1.0510443 1.0535943 1.1528626 1.2151512 1.2151512 1.2805446 1.3301428 1.3301428 1.3547297 1.3547297 1.3862723 1.4653251 1.5762664 1.6326916 1.8737190 1.9178092 1.9922469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 163 ===> TOTAL CPU TIME: 0.9 (INIT = 0.0 + K-POINTS = 0.9) > SUM OF WALL CLOCK TIMES: 0.2 (INIT = 0.1 + K-POINTS = 0.1) Maximum WALL clock time: 13.3868780136108 Maximum CPU time: 146.700000000000