CmN-PM 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 7.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.10497 0.10497 0.10497 0.10497 -0.10497 0.10497 0.10497 0.10497 -0.10497 0.00000 4.76306 4.76306 4.76306 0.00000 4.76306 4.76306 4.76306 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9075 E(BOTTOM)= -3.120 E(TOP)= -2.695 LOCAL ORBITAL :E1_0001: E( 1)= -0.6750 E(BOTTOM)= -1.280 E(TOP)= -0.070 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7000 E(BOTTOM)= 0.500 E(TOP)= 0.900 APW+lo :E2_0001: E( 2)= 0.9000 E(BOTTOM)= 0.510 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.565203E+00 0.281213E+00 -0.300779E-01 -0.298047E+00 0.279175E-01 6 6 6 1 0.189781E+00 -0.269036E+00 -0.298465E+00 -0.420022E+00 0.151854E+00 4 4 4 2 -0.410093E+00 0.132488E+00 0.148058E+00 0.342360E+00 0.351604E-01 3 3 3 3 -0.126060E+00 0.127798E+00 0.625879E+00 0.635160E+00 0.807209E+00 1 1 1 4 0.754525E+00 0.952807E+00 -0.527447E-01 -0.278661E+00 0.387946E-02 0 0 0 5 0.859706E+00 0.150740E+01 -0.354232E-01 -0.248217E+00 0.132893E-02 0 0 0 6 0.942141E+00 0.207544E+01 -0.272181E-01 -0.229775E+00 0.667887E-03 0 0 0 7 0.101414E+01 0.267249E+01 -0.220625E-01 -0.215894E+00 0.386867E-03 0 0 0 8 0.107952E+01 0.330141E+01 -0.184645E-01 -0.204663E+00 0.243594E-03 0 0 0 9 0.114012E+01 0.396247E+01 -0.157989E-01 -0.195220E+00 0.162437E-03 0 0 0 10 0.119702E+01 0.465513E+01 -0.137436E-01 -0.187083E+00 0.113057E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.106386E+00 0.162544E+00 0.237316E+00 -0.145300E+00 0 5 0 1 -0.121846E+00 -0.577217E+00 0.912263E+00 0.159433E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.30348 5.70271 0.00000 LO COEFFICIENT: l,A,B,C 0 0.17748 0.00000 0.94291 LO COEFFICIENT: l,A,B,C 1 0.97065 0.61719 0.00000 LO COEFFICIENT: l,A,B,C 1 0.39943 0.00000 0.62214 LO COEFFICIENT: l,A,B,C 2 0.88745 2.45805 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98402 0.19819 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 26 :E0_0002: E( 0)= -0.1650 E(BOTTOM)= -0.960 E(TOP)= 0.630 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.279864E+00 0.381575E+00 0.327476E+00 0.446802E+00 0.115869E+00 1 1 1 1 0.435453E+00 -0.159473E+00 -0.290034E+00 -0.467921E+00 0.101797E+00 0 0 0 2 0.869868E+00 0.707935E+00 -0.743375E-01 -0.347899E+00 0.461570E-02 0 0 0 3 0.102818E+01 0.142835E+01 -0.473157E-01 -0.308875E+00 0.147554E-02 0 0 0 4 0.115240E+01 0.221367E+01 -0.346729E-01 -0.283532E+00 0.667882E-03 0 0 0 5 0.126066E+01 0.307413E+01 -0.270867E-01 -0.264343E+00 0.354819E-03 0 0 0 6 0.135874E+01 0.400785E+01 -0.220041E-01 -0.248874E+00 0.207980E-03 0 0 0 7 0.144941E+01 0.501120E+01 -0.183692E-01 -0.235961E+00 0.130591E-03 0 0 0 8 0.153429E+01 0.608046E+01 -0.156511E-01 -0.224929E+00 0.863524E-04 0 0 0 9 0.161443E+01 0.721224E+01 -0.135505E-01 -0.215341E+00 0.594731E-04 0 0 0 10 0.169058E+01 0.840352E+01 -0.118848E-01 -0.206897E+00 0.423386E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.118320E+00 0.570787E+00 0.985753E+00 0.572415E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.96020 0.82059 0.00000 LO COEFFICIENT: l,A,B,C 0 0.71954 0.00000 -1.70194 LO COEFFICIENT: l,A,B,C 1 0.90187 1.35405 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 26 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.0000000 FRACTIONAL VOLUME WITHIN MT= 0.3028457 0.1550570 ONE/UNIT CELL VOLUME= 0.462714176E-02 LATTICE CONSTANTS ARE: 9.52611 9.52611 9.52611 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.07085 K= -1 -1 -1 IND= 8 1. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.00533 2. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00533 3. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.00533 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00533 5. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00533 6. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.00533 7. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.00533 8. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00533 K= 0 0 -2 IND= 6 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.03700 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.03700 3. WAVE= 2 0 0 TAUP= 1.00000 WARPING= -0.03700 4. WAVE= -2 0 0 TAUP= 1.00000 WARPING= -0.03700 5. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.03700 6. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.03700 K= 0 -2 -2 IND=12 1. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01347 2. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01347 3. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01347 4. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01347 5. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01347 6. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01347 7. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01347 8. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01347 9. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01347 10. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01347 11. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01347 12. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01347 K= -1 -1 -3 IND=24 1. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.00755 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.00755 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.00755 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.00755 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.00755 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.00755 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.00755 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.00755 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.00755 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.00755 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.00755 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.00755 13. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.00755 14. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.00755 15. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.00755 16. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.00755 17. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.00755 18. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.00755 19. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.00755 20. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.00755 21. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.00755 22. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.00755 23. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.00755 24. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.00755 K= -2 -2 -2 IND= 8 1. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.00666 2. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.00666 3. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.00666 4. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.00666 5. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.00666 6. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.00666 7. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.00666 8. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.00666 K= 0 0 -4 IND= 6 1. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00240 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.00240 3. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.00240 4. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.00240 5. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.00240 6. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00240 K= -1 -3 -3 IND=24 1. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00810 2. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00810 3. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00810 4. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00810 5. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00810 6. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00810 7. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00810 8. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00810 9. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00810 10. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00810 11. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00810 12. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00810 13. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00810 14. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00810 15. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00810 16. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00810 17. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00810 18. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00810 19. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00810 20. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00810 21. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00810 22. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00810 23. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00810 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00810 K= 0 -2 -4 IND=24 Matrix size 194 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 194 128 allocate hpanel 0.2 MB dimensions 194 128 allocate spanelus 0.2 MB dimensions 194 128 allocate slen 0.2 MB dimensions 194 128 allocate x2 0.2 MB dimensions 194 128 allocate legendre 2.5 MB dimensions 194 13 128 allocate al,bl (row) 0.1 MB dimensions 194 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 194 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 243.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 973.518 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 194 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.8791034 -0.6488218 -0.6488218 -0.6488218 -0.2811859 0.5611683 0.5611683 0.5611683 0.6890281 0.7450342 0.7450342 0.7450342 0.8594121 0.8594121 0.8594121 0.9009983 0.9592197 0.9592197 0.9592197 1.1430104 1.1430104 1.6059104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 190 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 190 128 allocate hpanel 0.2 MB dimensions 190 128 allocate spanelus 0.2 MB dimensions 190 128 allocate slen 0.2 MB dimensions 190 128 allocate x2 0.2 MB dimensions 190 128 allocate legendre 2.4 MB dimensions 190 13 128 allocate al,bl (row) 0.1 MB dimensions 190 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 190 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 685.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 914.533 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE 190 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.8787912 -0.6603389 -0.6494285 -0.6494285 -0.2675260 0.5460717 0.5583212 0.5583212 0.6894656 0.7410291 0.7410291 0.7451370 0.8269716 0.8406431 0.8406431 0.9375418 0.9779406 0.9779406 0.9793515 1.1732655 1.1732655 1.6369544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 184 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 184 128 allocate hpanel 0.2 MB dimensions 184 128 allocate spanelus 0.2 MB dimensions 184 128 allocate slen 0.2 MB dimensions 184 128 allocate x2 0.2 MB dimensions 184 128 allocate legendre 2.3 MB dimensions 184 13 128 allocate al,bl (row) 0.1 MB dimensions 184 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 184 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 622.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 830.601 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 184 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.8779423 -0.6884667 -0.6510951 -0.6510951 -0.2335384 0.5079216 0.5500423 0.5500423 0.6908691 0.7318729 0.7318729 0.7457068 0.7891578 0.8044173 0.8044173 0.9876713 1.0244000 1.0244000 1.0337760 1.2470644 1.2470644 1.7231731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 175 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 175 128 allocate hpanel 0.2 MB dimensions 175 128 allocate spanelus 0.2 MB dimensions 175 128 allocate slen 0.2 MB dimensions 175 128 allocate x2 0.2 MB dimensions 175 128 allocate legendre 2.2 MB dimensions 175 13 128 allocate al,bl (row) 0.1 MB dimensions 175 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 175 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 714.583 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE 175 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.8767771 -0.7212935 -0.6533484 -0.6533484 -0.1923695 0.4608241 0.5379833 0.5379833 0.6949326 0.7222794 0.7222794 0.7460012 0.7639733 0.7720632 0.7720632 1.0301127 1.0879481 1.0879481 1.1151654 1.3408158 1.3408158 1.8356965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 178 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 178 128 allocate hpanel 0.2 MB dimensions 178 128 allocate spanelus 0.2 MB dimensions 178 128 allocate slen 0.2 MB dimensions 178 128 allocate x2 0.2 MB dimensions 178 128 allocate legendre 2.3 MB dimensions 178 13 128 allocate al,bl (row) 0.1 MB dimensions 178 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 178 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 563.975 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 751.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.33333 -0.33333 5 MATRIX SIZE 178 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.8756120 -0.7498511 -0.6556053 -0.6556053 -0.1549425 0.4168763 0.5250963 0.5250963 0.6998447 0.7136947 0.7136947 0.7463485 0.7499316 0.7499316 0.7505089 1.0682533 1.1576096 1.1576096 1.2046050 1.4395616 1.4395616 1.8338445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 184 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 184 128 allocate hpanel 0.2 MB dimensions 184 128 allocate spanelus 0.2 MB dimensions 184 128 allocate slen 0.2 MB dimensions 184 128 allocate x2 0.2 MB dimensions 184 128 allocate legendre 2.3 MB dimensions 184 13 128 allocate al,bl (row) 0.1 MB dimensions 184 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 184 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 622.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 830.601 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 184 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.8747552 -0.7688010 -0.6572371 -0.6572371 -0.1289493 0.3858642 0.5154042 0.5154042 0.7039086 0.7079486 0.7079486 0.7379415 0.7379415 0.7454696 0.7466283 1.1000748 1.2163569 1.2163569 1.2804802 1.5303658 1.5303658 1.7376671 1.9041014 1.9041014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 181 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 181 128 allocate hpanel 0.2 MB dimensions 181 128 allocate spanelus 0.2 MB dimensions 181 128 allocate slen 0.2 MB dimensions 181 128 allocate x2 0.2 MB dimensions 181 128 allocate legendre 2.3 MB dimensions 181 13 128 allocate al,bl (row) 0.1 MB dimensions 181 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 181 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 790.632 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE 181 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.8744408 -0.7753998 -0.6578271 -0.6578271 -0.1196188 0.3746711 0.5118331 0.5118331 0.7053807 0.7059632 0.7059632 0.7344771 0.7344771 0.7442898 0.7470295 1.1134645 1.2403313 1.2403313 1.3126536 1.5780057 1.5780057 1.6950697 1.8370489 1.8370489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 190 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 190 128 allocate hpanel 0.2 MB dimensions 190 128 allocate spanelus 0.2 MB dimensions 190 128 allocate slen 0.2 MB dimensions 190 128 allocate x2 0.2 MB dimensions 190 128 allocate legendre 2.4 MB dimensions 190 13 128 allocate al,bl (row) 0.1 MB dimensions 190 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 190 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 914.533 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE 190 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.8786896 -0.6605573 -0.6513219 -0.6513219 -0.2637986 0.5331953 0.5625743 0.5625743 0.6894409 0.7411753 0.7411753 0.7421741 0.8158250 0.8444617 0.8444617 0.9400311 0.9401410 1.0023807 1.0023807 1.1534632 1.2096700 1.6466319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 183 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 183 128 allocate hpanel 0.2 MB dimensions 183 128 allocate spanelus 0.2 MB dimensions 183 128 allocate slen 0.2 MB dimensions 183 128 allocate x2 0.2 MB dimensions 183 128 allocate legendre 2.3 MB dimensions 183 13 128 allocate al,bl (row) 0.1 MB dimensions 183 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 183 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 408.566 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE 183 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8780205 -0.6812679 -0.6540602 -0.6523611 -0.2389209 0.5040383 0.5574029 0.5610985 0.6907955 0.7328220 0.7347361 0.7422780 0.7884058 0.8161737 0.8236123 0.9426324 0.9905570 1.0470107 1.0490890 1.1923252 1.2820065 1.7132643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 180 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 180 128 allocate hpanel 0.2 MB dimensions 180 128 allocate spanelus 0.2 MB dimensions 180 128 allocate slen 0.2 MB dimensions 180 128 allocate x2 0.2 MB dimensions 180 128 allocate legendre 2.3 MB dimensions 180 13 128 allocate al,bl (row) 0.1 MB dimensions 180 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 180 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 194.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 777.600 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE 180 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8769644 -0.7112090 -0.6569540 -0.6539994 -0.2036664 0.4690554 0.5435693 0.5535629 0.6935035 0.7230314 0.7260316 0.7425464 0.7642495 0.7805781 0.7924571 0.9710932 1.0762684 1.0968369 1.1105100 1.2716565 1.3679438 1.8197266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 178 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 178 128 allocate hpanel 0.2 MB dimensions 178 128 allocate spanelus 0.2 MB dimensions 178 128 allocate slen 0.2 MB dimensions 178 128 allocate x2 0.2 MB dimensions 178 128 allocate legendre 2.3 MB dimensions 178 13 128 allocate al,bl (row) 0.1 MB dimensions 178 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 178 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 375.983 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE 178 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8758019 -0.7399150 -0.6591955 -0.6567870 -0.1688542 0.4339872 0.5292868 0.5416625 0.6983922 0.7147554 0.7177835 0.7423227 0.7472260 0.7573733 0.7659675 1.0136352 1.1436592 1.1773470 1.1786963 1.3705248 1.4531721 1.8552130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 178 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 178 128 allocate hpanel 0.2 MB dimensions 178 128 allocate spanelus 0.2 MB dimensions 178 128 allocate slen 0.2 MB dimensions 178 128 allocate x2 0.2 MB dimensions 178 128 allocate legendre 2.3 MB dimensions 178 13 128 allocate al,bl (row) 0.1 MB dimensions 178 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 178 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 751.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.33333 -0.33333 12 MATRIX SIZE 178 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8748425 -0.7611216 -0.6602076 -0.6599671 -0.1421607 0.4054273 0.5205678 0.5285608 0.7033970 0.7091325 0.7111118 0.7366640 0.7402176 0.7473983 0.7509663 1.0630745 1.1773128 1.2316507 1.2809258 1.4753704 1.5275061 1.7422416 1.9147259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 183 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 183 128 allocate hpanel 0.2 MB dimensions 183 128 allocate spanelus 0.2 MB dimensions 183 128 allocate slen 0.2 MB dimensions 183 128 allocate x2 0.2 MB dimensions 183 128 allocate legendre 2.3 MB dimensions 183 13 128 allocate al,bl (row) 0.1 MB dimensions 183 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 183 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 817.132 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE 183 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8743483 -0.7713977 -0.6626623 -0.6597314 -0.1285095 0.3897627 0.5182044 0.5198589 0.7056045 0.7065727 0.7072174 0.7331156 0.7352612 0.7445087 0.7472664 1.1042237 1.1892527 1.2500220 1.3505888 1.5592775 1.5764045 1.6636743 1.8475261 1.8960689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 183 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 183 128 allocate hpanel 0.2 MB dimensions 183 128 allocate spanelus 0.2 MB dimensions 183 128 allocate slen 0.2 MB dimensions 183 128 allocate x2 0.2 MB dimensions 183 128 allocate legendre 2.3 MB dimensions 183 13 128 allocate al,bl (row) 0.1 MB dimensions 183 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 183 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 612.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 817.132 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE 183 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8744522 -0.7693061 -0.6641073 -0.6578977 -0.1304461 0.3912042 0.5136230 0.5268617 0.7056732 0.7065179 0.7079570 0.7347927 0.7361775 0.7450205 0.7466774 1.1041531 1.1950282 1.2212307 1.3366506 1.5481296 1.5631019 1.6820133 1.8826881 1.9034082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 176 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 176 128 allocate hpanel 0.2 MB dimensions 176 128 allocate spanelus 0.2 MB dimensions 176 128 allocate slen 0.2 MB dimensions 176 128 allocate x2 0.2 MB dimensions 176 128 allocate legendre 2.2 MB dimensions 176 13 128 allocate al,bl (row) 0.1 MB dimensions 176 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 176 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 181.726 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 726.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.58333 -0.58333 15 MATRIX SIZE 176 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8751262 -0.7551948 -0.6638687 -0.6551697 -0.1478592 0.4100294 0.5160561 0.5390572 0.7022507 0.7102292 0.7131279 0.7400456 0.7450664 0.7479018 0.7511838 1.0691530 1.1600708 1.1843634 1.2577929 1.4558443 1.5028224 1.7753334 1.9613188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 177 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 177 128 allocate hpanel 0.2 MB dimensions 177 128 allocate spanelus 0.2 MB dimensions 177 128 allocate slen 0.2 MB dimensions 177 128 allocate x2 0.2 MB dimensions 177 128 allocate legendre 2.2 MB dimensions 177 13 128 allocate al,bl (row) 0.1 MB dimensions 177 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 177 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 739.364 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.66667 -0.66667 16 MATRIX SIZE 177 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8761871 -0.7312342 -0.6619015 -0.6522628 -0.1777362 0.4424937 0.5246579 0.5522579 0.6970423 0.7164843 0.7207764 0.7432027 0.7570921 0.7595015 0.7696370 1.0300047 1.0904754 1.1325830 1.1703060 1.3546038 1.4180867 1.8697985 1.9839618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 184 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 184 128 allocate hpanel 0.2 MB dimensions 184 128 allocate spanelus 0.2 MB dimensions 184 128 allocate slen 0.2 MB dimensions 184 128 allocate x2 0.2 MB dimensions 184 128 allocate legendre 2.3 MB dimensions 184 13 128 allocate al,bl (row) 0.1 MB dimensions 184 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 184 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 830.601 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE 184 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8773508 -0.7019029 -0.6584891 -0.6499874 -0.2141654 0.4821146 0.5366832 0.5616646 0.6923746 0.7248478 0.7294892 0.7434340 0.7766197 0.7833403 0.7977546 0.9988053 1.0291512 1.0494691 1.1002868 1.2633162 1.3254900 1.7827172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 184 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 184 128 allocate hpanel 0.2 MB dimensions 184 128 allocate spanelus 0.2 MB dimensions 184 128 allocate slen 0.2 MB dimensions 184 128 allocate x2 0.2 MB dimensions 184 128 allocate legendre 2.3 MB dimensions 184 13 128 allocate al,bl (row) 0.1 MB dimensions 184 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 184 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 207.650 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 830.601 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE 184 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.8783018 -0.6749636 -0.6539287 -0.6489300 -0.2480061 0.5206245 0.5490293 0.5637786 0.6903365 0.7343733 0.7379087 0.7439632 0.8033405 0.8144072 0.8265610 0.9756607 0.9818028 0.9879138 1.0362777 1.1949962 1.2384410 1.6859157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 18 ===> TOTAL CPU TIME: 0.2 (INIT = 0.1 + K-POINTS = 0.1) > SUM OF WALL CLOCK TIMES: 0.2 (INIT = 0.2 + K-POINTS = 0.1) Maximum WALL clock time: 1.65840196609497 Maximum CPU time: 1.11000000000000