UO 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.10756 0.10756 0.10756 0.10756 -0.10756 0.10756 0.10756 0.10756 -0.10756 0.00000 4.64873 4.64873 4.64873 0.00000 4.64873 4.64873 4.64873 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1660 E(BOTTOM)= -2.567 E(TOP)= -1.765 LOCAL ORBITAL :E1_0001: E( 1)= -0.2210 E(BOTTOM)= -1.066 E(TOP)= 0.624 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7800 E(BOTTOM)= 0.780 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.518640E+00 0.541321E+00 0.785800E-01 -0.239197E+00 0.804997E-01 6 6 6 1 0.222903E+00 -0.338684E+00 -0.244208E+00 -0.376392E+00 0.927764E-01 4 4 4 2 -0.496796E+00 0.593573E-03 0.115802E+00 0.335235E+00 0.194429E-01 3 3 3 3 -0.310033E+00 0.147633E-02 0.382720E+00 0.535643E+00 0.292573E+00 1 1 1 4 0.787716E+00 0.107129E+01 -0.512950E-01 -0.281254E+00 0.345588E-02 0 0 0 5 0.894123E+00 0.165274E+01 -0.345458E-01 -0.250174E+00 0.118938E-02 0 0 0 6 0.977768E+00 0.224800E+01 -0.266026E-01 -0.231535E+00 0.599681E-03 0 0 0 7 0.105100E+01 0.287379E+01 -0.216039E-01 -0.217566E+00 0.348572E-03 0 0 0 8 0.111764E+01 0.353322E+01 -0.181078E-01 -0.206281E+00 0.220183E-03 0 0 0 9 0.117950E+01 0.422659E+01 -0.155121E-01 -0.196796E+00 0.147244E-03 0 0 0 10 0.123764E+01 0.495330E+01 -0.135067E-01 -0.188622E+00 0.102744E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.153173E+00 0.225771E+00 0.486852E+00 -0.243425E+00 0 5 0 1 0.883406E-01 -0.518080E+00 0.985693E+00 0.513269E-01 0 4 0 LO COEFFICIENT: l,A,B,C 0 0.47105 -3.10902 0.00000 LO COEFFICIENT: l,A,B,C 0 0.25188 0.00000 0.85287 LO COEFFICIENT: l,A,B,C 1 0.96346 0.87941 0.00000 LO COEFFICIENT: l,A,B,C 1 0.64652 0.00000 -1.63131 LO COEFFICIENT: l,A,B,C 2 0.85818 3.68161 0.00000 LO COEFFICIENT: l,A,B,C 3 0.91593 0.74198 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)= -0.4240 E(BOTTOM)= -0.850 E(TOP)= 0.002 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 -0.205178E+00 0.233082E+00 0.454934E+00 0.518210E+00 0.294005E+00 1 1 1 1 0.393353E+00 -0.604429E-01 -0.344023E+00 -0.487038E+00 0.192716E+00 0 0 0 2 0.794483E+00 0.670589E+00 -0.722239E-01 -0.328257E+00 0.548643E-02 0 0 0 3 0.924657E+00 0.124183E+01 -0.473160E-01 -0.293208E+00 0.185541E-02 0 0 0 4 0.102995E+01 0.187205E+01 -0.351656E-01 -0.270096E+00 0.866717E-03 0 0 0 5 0.112310E+01 0.256653E+01 -0.276891E-01 -0.252348E+00 0.469035E-03 0 0 0 6 0.120820E+01 0.332253E+01 -0.226033E-01 -0.237907E+00 0.278160E-03 0 0 0 7 0.128727E+01 0.413646E+01 -0.189303E-01 -0.225774E+00 0.176032E-03 0 0 0 8 0.136154E+01 0.500495E+01 -0.161655E-01 -0.215362E+00 0.117043E-03 0 0 0 9 0.143184E+01 0.592503E+01 -0.140188E-01 -0.206285E+00 0.809341E-04 0 0 0 10 0.149876E+01 0.689409E+01 -0.123106E-01 -0.198272E+00 0.577897E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.146481E+00 0.514098E+00 0.908114E+00 0.226845E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.97138 0.43810 0.00000 LO COEFFICIENT: l,A,B,C 0 0.42617 0.00000 0.59694 LO COEFFICIENT: l,A,B,C 1 0.89373 1.02188 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 = 0.4 R-MT= 2.4500000 2.1700000 FRACTIONAL VOLUME WITHIN MT= 0.3065878 0.2130276 ONE/UNIT CELL VOLUME= 0.497700431E-02 LATTICE CONSTANTS ARE: 9.29745 9.29745 9.29745 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.11812 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00751 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.00751 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00751 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.00751 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00751 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00751 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.00751 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.00751 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.05338 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.05338 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.05338 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= -0.05338 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= -0.05338 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.05338 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01451 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01451 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01451 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01451 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01451 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01451 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01451 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01451 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01451 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01451 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01451 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01451 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.01040 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.01040 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.01040 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.01040 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.01040 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.01040 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.01040 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.01040 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.01040 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.01040 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.01040 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.01040 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.01040 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.01040 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.01040 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.01040 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.01040 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.01040 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.01040 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.01040 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.01040 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.01040 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.01040 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.01040 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.00795 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.00795 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.00795 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.00795 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.00795 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.00795 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.00795 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.00795 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00857 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.00857 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00857 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.00857 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.00857 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.00857 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.01033 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.01033 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.01033 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.01033 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.01033 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.01033 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.01033 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.01033 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.01033 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.01033 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.01033 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.01033 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.01033 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.01033 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.01033 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.01033 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.01033 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.01033 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.01033 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.01033 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.01033 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.01033 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.01033 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.01033 Matrix size 194 allocate HS 0.3 MB allocate Z 0.1 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 allocate YL 0.0 MB dimensions 15 194 1 allocate phsc 0.0 MB dimensions 194 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 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 243.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 486.759 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 194 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1309839 -0.4099098 -0.2455676 -0.2455676 -0.2271888 0.6743519 0.6841227 0.6841227 1.0174392 1.0971533 1.1355227 1.1355227 1.1599464 1.1822403 1.2003080 1.2003080 1.2293149 1.2293149 1.2405746 1.4113607 1.4113607 1.9740628 2.8014443 2.8930762 2.8930762 3.0849536 3.0849536 3.1178663 3.2928732 3.2928732 3.3274726 3.5376551 3.5376551 3.5459680 4.0452827 4.1057066 4.1057066 4.2402550 4.2402550 4.5146321 4.5146321 4.5453560 4.5578909 4.6186858 4.6186858 4.6373648 4.7784726 4.7784726 4.8067713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 1 ===> TOTAL CPU TIME: 0.4 (INIT = 0.4 + K-POINTS = 0.0) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.4 + K-POINTS = 0.1) Maximum WALL clock time: 0.521225929260254 Maximum CPU time: 0.420000000000000