UO2 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.50 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.09671 0.09671 0.09671 0.09671 -0.09671 0.09671 0.09671 0.09671 -0.09671 0.00000 5.17029 5.17029 5.17029 0.00000 5.17029 5.17029 5.17029 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4430 E(BOTTOM)= -2.960 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.527604E+00 0.594154E+00 0.855568E-01 -0.243952E+00 0.703737E-01 6 6 6 1 0.245814E+00 -0.397187E+00 -0.224003E+00 -0.368525E+00 0.688833E-01 4 4 4 2 -0.532442E+00 0.277881E-03 0.108731E+00 0.337190E+00 0.152510E-01 3 3 3 3 -0.339180E+00 0.239736E-02 0.350803E+00 0.526986E+00 0.218345E+00 1 1 1 4 0.810383E+00 0.105491E+01 -0.540700E-01 -0.291945E+00 0.354479E-02 0 0 0 5 0.931057E+00 0.170926E+01 -0.352527E-01 -0.257555E+00 0.112590E-02 0 0 0 6 0.102314E+01 0.237184E+01 -0.268295E-01 -0.237673E+00 0.551796E-03 0 0 0 7 0.110280E+01 0.306552E+01 -0.216450E-01 -0.222961E+00 0.315630E-03 0 0 0 8 0.117480E+01 0.379480E+01 -0.180653E-01 -0.211164E+00 0.197275E-03 0 0 0 9 0.124134E+01 0.456047E+01 -0.154301E-01 -0.201298E+00 0.130925E-03 0 0 0 10 0.130370E+01 0.536215E+01 -0.134067E-01 -0.192827E+00 0.908299E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.177486E+00 0.272363E+00 0.505905E+00 -0.225036E+00 0 5 0 1 0.685510E-01 -0.638686E+00 0.977947E+00 0.547917E-01 0 4 0 LO COEFFICIENT: l,A,B,C 0 0.52156 -3.21628 0.00000 LO COEFFICIENT: l,A,B,C 0 0.27902 0.00000 0.82944 LO COEFFICIENT: l,A,B,C 1 0.96094 1.05451 0.00000 LO COEFFICIENT: l,A,B,C 1 0.38223 0.00000 -1.37060 LO COEFFICIENT: l,A,B,C 2 0.85570 4.19024 0.00000 LO COEFFICIENT: l,A,B,C 3 0.91131 0.88111 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)= -0.6020 E(BOTTOM)= -1.108 E(TOP)= -0.096 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 -0.227248E+00 0.270401E+00 0.421268E+00 0.506140E+00 0.224835E+00 1 1 1 1 0.348392E+00 -0.173020E+00 -0.366545E+00 -0.475108E+00 0.191419E+00 0 0 0 2 0.821526E+00 0.652630E+00 -0.742239E-01 -0.337632E+00 0.523310E-02 0 0 0 3 0.966111E+00 0.129058E+01 -0.477326E-01 -0.300722E+00 0.170227E-02 0 0 0 4 0.108080E+01 0.198970E+01 -0.351728E-01 -0.276559E+00 0.780247E-03 0 0 0 5 0.118134E+01 0.275771E+01 -0.275576E-01 -0.258105E+00 0.417508E-03 0 0 0 6 0.127270E+01 0.359226E+01 -0.224239E-01 -0.243150E+00 0.245776E-03 0 0 0 7 0.135731E+01 0.448973E+01 -0.187385E-01 -0.230622E+00 0.154736E-03 0 0 0 8 0.143659E+01 0.544661E+01 -0.159762E-01 -0.219894E+00 0.102496E-03 0 0 0 9 0.151149E+01 0.645974E+01 -0.138380E-01 -0.210558E+00 0.706746E-04 0 0 0 10 0.158271E+01 0.752636E+01 -0.121407E-01 -0.202327E+00 0.503537E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.180241E+00 0.593240E+00 0.888875E+00 0.216989E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96881 0.52261 0.00000 LO COEFFICIENT: l,A,B,C 0 0.45497 0.00000 0.57362 LO COEFFICIENT: l,A,B,C 1 0.92335 0.87762 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 36 CPTIME ATPAR = 0.4 R-MT= 2.3600000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.1991816 0.1383414 ONE/UNIT CELL VOLUME= 0.361763432E-02 LATTICE CONSTANTS ARE: 10.34059 10.34059 10.34059 alloc Warp 0.8 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.09966 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.06270 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.06270 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.06270 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.06270 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.06270 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.06270 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.06270 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.06270 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.03413 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= 0.03413 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.03413 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.03413 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.03413 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= 0.03413 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01005 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01005 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01005 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01005 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01005 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01005 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01005 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01005 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01005 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01005 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01005 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01005 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.01102 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.01102 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.01102 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.01102 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.01102 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.01102 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.01102 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.01102 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.01102 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.01102 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.01102 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.01102 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.01102 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.01102 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.01102 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.01102 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.01102 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.01102 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.01102 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.01102 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.01102 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.01102 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.01102 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.01102 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.01625 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.01625 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.01625 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.01625 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.01625 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.01625 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.01625 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.01625 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00095 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= -0.00095 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00095 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= -0.00095 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= -0.00095 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= -0.00095 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= 0.00264 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= 0.00264 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= 0.00264 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= 0.00264 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= 0.00264 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= 0.00264 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= 0.00264 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= 0.00264 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= 0.00264 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= 0.00264 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= 0.00264 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= 0.00264 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= 0.00264 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= 0.00264 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= 0.00264 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= 0.00264 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= 0.00264 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= 0.00264 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= 0.00264 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= 0.00264 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= 0.00264 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= 0.00264 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= 0.00264 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= 0.00264 Matrix size 347 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 347 128 allocate hpanel 0.3 MB dimensions 347 128 allocate spanelus 0.3 MB dimensions 347 128 allocate slen 0.3 MB dimensions 347 128 allocate x2 0.3 MB dimensions 347 128 allocate legendre 4.4 MB dimensions 347 13 128 allocate al,bl (row) 0.1 MB dimensions 347 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 347 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) 30 allocate YL 0.2 MB dimensions 15 347 2 allocate phsc 0.0 MB dimensions 347 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 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1392.731 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 2089.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 795.846 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 347 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3901136 -0.7793552 -0.5707774 -0.5705588 -0.5705588 -0.3304762 0.3889405 0.3889405 0.4912964 0.5117253 0.5482037 0.5482037 0.8399454 0.8679625 0.8679625 0.8907811 0.9447616 0.9447616 0.9590582 1.1172545 1.1172545 1.2536416 1.3819950 1.4952723 1.4952723 1.6137238 2.0792345 2.0792345 2.2721685 2.2739609 2.2739609 2.4814843 2.4814843 2.5877369 2.6169441 2.6169441 2.9129522 3.2059305 3.2407954 3.2407954 3.3559497 3.3559497 3.3929776 3.4599895 3.4783525 3.4783525 3.5513524 3.6278743 3.8984458 3.8984458 4.1031904 4.1031904 4.1254530 4.3370839 4.3370839 4.3630236 4.4127358 4.4619011 4.6310070 4.6310070 4.7286756 4.7286756 4.8473376 4.9360729 4.9377437 4.9377437 4.9905482 4.9905482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 1 ===> TOTAL CPU TIME: 0.6 (INIT = 0.4 + K-POINTS = 0.2) > SUM OF WALL CLOCK TIMES: 0.9 (INIT = 0.4 + K-POINTS = 0.5) Maximum WALL clock time: 0.923219919204712 Maximum CPU time: 0.610000000000000