******Program QTL: projected DOS or population matrix****** CALCULATION WITH COMPLEX VECTORS CALCULATION WITH SOC VECTORS REQUIRED Running QTL in single processor mode Projected density of states calculation for 2 atoms Energy window: -9.0000 < E < 3.000 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = AmN LATTICE = F LATTICE CONSTANTS ARE = 9.4391860 9.4391860 9.4391860 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA BR1, BR2 0.66565 0.00000 0.00000 -0.66565 0.66565 0.66565 0.00000 0.66565 0.00000 0.66565 -0.66565 0.66565 0.00000 0.00000 0.66565 0.66565 0.66565 -0.66565 IORD= 48 atom 1; type 1; qsplit= 0; for L= 0 1 2 3 Symmetrization over eq. k-points is not performed allowed for invariant DOS 10**5*(Matrix of transformation to |J,MJ,L,S> states) 0 10000 10000 0 10**5*(Matrix of transformation to |J,MJ,L,S> states) 8164 0 0 0 -5773 0 0 5773 0 0 0 -8164 0 0 0 10000 0 0 5773 0 0 0 8164 0 0 8164 0 0 0 5773 0 0 10000 0 0 0 10**5*(Matrix of transformation to |J,MJ,L,S> states) 8944 0 0 0 0 0 -4472 0 0 0 0 7745 0 0 0 0 0 -6324 0 0 0 0 6324 0 0 0 0 0 -7745 0 0 0 0 4472 0 0 0 0 0 -8944 0 0 0 0 0 10000 0 0 0 0 4472 0 0 0 0 0 8944 0 0 0 0 6324 0 0 0 0 0 7745 0 0 0 0 7745 0 0 0 0 0 6324 0 0 0 0 8944 0 0 0 0 0 4472 0 0 0 0 10000 0 0 0 0 0 10**5*(Matrix of transformation to |J,MJ,L,S> states) 9258 0 0 0 0 0 0 0 -3779 0 0 0 0 0 0 8451 0 0 0 0 0 0 0 -5345 0 0 0 0 0 0 7559 0 0 0 0 0 0 0 -6546 0 0 0 0 0 0 6546 0 0 0 0 0 0 0 -7559 0 0 0 0 0 0 5345 0 0 0 0 0 0 0 -8451 0 0 0 0 0 0 3779 0 0 0 0 0 0 0 -9258 0 0 0 0 0 0 0 10000 0 0 0 0 0 0 3779 0 0 0 0 0 0 0 9258 0 0 0 0 0 0 5345 0 0 0 0 0 0 0 8451 0 0 0 0 0 0 6546 0 0 0 0 0 0 0 7559 0 0 0 0 0 0 7559 0 0 0 0 0 0 0 6546 0 0 0 0 0 0 8451 0 0 0 0 0 0 0 5345 0 0 0 0 0 0 9258 0 0 0 0 0 0 0 3779 0 0 0 0 0 0 10000 0 0 0 0 0 0 0 atom 2; type 2; qsplit= 5; for L= 0 1 Symmetrization over eq. k-points is not performed allowed for invariant DOS L= 0. Unitary transformation to real basis Real part of unitary matrix 1.0000 Imaginary part of unitary matrix 0.0000 L= 1. Unitary transformation to real basis Real part of unitary matrix 0.7071 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 Imaginary part of unitary matrix 0.0000 0.0000 0.0000 0.7071 0.0000 -0.7071 0.0000 0.0000 0.0000 Magnetic system with s-o coupling; M theta, phi: 0.0000 0.0000 New local rotation matrix with z || M LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 Calculation for atom 1 ATPAR for spin up ATOMIC PARAMETERS FOR Am ENERGY PARAMETERS ARE 0.30 -0.69 0.59 0.74 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.420045E+00 0.730710E-01 -0.853949E-01 -0.279377E+00 1 0.109484E+00 -0.120220E+00 -0.464568E+00 -0.504783E+00 2 -0.335425E+00 0.757748E-03 0.172173E+00 0.330883E+00 3 -0.764591E-01 0.659973E-01 0.874800E+00 0.698533E+00 LO COEFFICIENT: l,A,B,C 0 0.78794 3.87578 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.09916 0.00000 0.98681 0.00000 LO COEFFICIENT: l,A,B,C 1 0.98238 0.23152 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.78540 0.00000 0.28256 0.00000 LO COEFFICIENT: l,A,B,C 1 1.88931 0.00000 0.00000 -2.76497 LO COEFFICIENT: l,A,B,C 2 0.86460 1.68439 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98966 0.08650 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Am ENERGY PARAMETERS ARE 0.30 -0.69 0.59 0.74 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.420045E+00 0.730710E-01 -0.853949E-01 -0.279377E+00 1 0.109484E+00 -0.120220E+00 -0.464568E+00 -0.504783E+00 2 -0.335425E+00 0.757748E-03 0.172173E+00 0.330883E+00 3 -0.764591E-01 0.659973E-01 0.874800E+00 0.698533E+00 LO COEFFICIENT: l,A,B,C 0 0.78794 3.87578 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.09916 0.00000 0.98681 0.00000 LO COEFFICIENT: l,A,B,C 1 0.98238 0.23152 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.78540 0.00000 0.28256 0.00000 LO COEFFICIENT: l,A,B,C 1 1.88931 0.00000 0.00000 -2.76497 LO COEFFICIENT: l,A,B,C 2 0.86460 1.68439 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98966 0.08650 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 8.363620943591332E-002 1 1 1 2 1.00000000000000 1 3 1 2 8.363620943591332E-002 1 1 2 1 1.00000000000000 1 3 2 1 8.363620943591332E-002 1 1 2 2 1.00000000000000 1 3 2 2 8.363620943591332E-002 2 2 1 1 2.523997706183989E-002 2 3 1 1 -7.706427661850244E-002 2 2 1 2 2.523997706183989E-002 2 3 1 2 -7.706427661850244E-002 2 2 2 1 2.523997706183989E-002 2 3 2 1 -7.706427661850244E-002 2 2 2 2 2.523997706183989E-002 2 3 2 2 -7.706427661850244E-002 3 1 1 1 8.363620943591332E-002 3 2 1 1 -7.706427661850244E-002 3 3 1 1 1.00000000000000 3 1 1 2 8.363620943591332E-002 3 2 1 2 -7.706427661850244E-002 3 3 1 2 1.00000000000000 3 1 2 1 8.363620943591332E-002 3 2 2 1 -7.706427661850244E-002 3 3 2 1 1.00000000000000 3 1 2 2 8.363620943591332E-002 3 2 2 2 -7.706427661850244E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.683370479916207 1 4 1 1 0.977676967197714 1 1 1 2 1.00000000000000 1 3 1 2 0.683370479916207 1 4 1 2 0.977676967197714 1 1 2 1 1.00000000000000 1 3 2 1 0.683370479916207 1 4 2 1 0.977676967197714 1 1 2 2 1.00000000000000 1 3 2 2 0.683370479916207 1 4 2 2 0.977676967197714 2 2 1 1 0.651798965425494 2 3 1 1 0.587553460237676 2 4 1 1 9.579876479440096E-002 2 2 1 2 0.651798965425494 2 3 1 2 0.587553460237676 2 4 1 2 9.579876479440096E-002 2 2 2 1 0.651798965425494 2 3 2 1 0.587553460237676 2 4 2 1 9.579876479440096E-002 2 2 2 2 0.651798965425494 2 3 2 2 0.587553460237676 2 4 2 2 9.579876479440096E-002 3 1 1 1 0.683370479916207 3 2 1 1 0.587553460237676 3 3 1 1 1.00000000000000 3 4 1 1 0.759817495674736 3 1 1 2 0.683370479916207 3 2 1 2 0.587553460237676 3 3 1 2 1.00000000000000 3 4 1 2 0.759817495674736 3 1 2 1 0.683370479916207 3 2 2 1 0.587553460237676 3 3 2 1 1.00000000000000 3 4 2 1 0.759817495674736 3 1 2 2 0.683370479916207 3 2 2 2 0.587553460237676 3 3 2 2 1.00000000000000 3 4 2 2 0.759817495674736 4 1 1 1 0.977676967197714 4 2 1 1 9.579876479440096E-002 4 3 1 1 0.759817495674736 4 4 1 1 1.00000000000000 4 1 1 2 0.977676967197714 4 2 1 2 9.579876479440096E-002 4 3 1 2 0.759817495674736 4 4 1 2 1.00000000000000 4 1 2 1 0.977676967197714 4 2 2 1 9.579876479440096E-002 4 3 2 1 0.759817495674736 4 4 2 1 1.00000000000000 4 1 2 2 0.977676967197714 4 2 2 2 9.579876479440096E-002 4 3 2 2 0.759817495674736 4 4 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 1.00000000000000 1 1 2 1 1.00000000000000 1 1 2 2 1.00000000000000 2 2 1 1 8.898641967493078E-002 2 2 1 2 8.898641967493078E-002 2 2 2 1 8.898641967493078E-002 2 2 2 2 8.898641967493078E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 1.00000000000000 1 1 2 1 1.00000000000000 1 1 2 2 1.00000000000000 2 2 1 1 2.74867632689532 2 2 1 2 2.74867632689532 2 2 2 1 2.74867632689532 2 2 2 2 2.74867632689532 NUMBER OF K-POINTS: 72 1 44 bands 2 46 bands 3 50 bands 4 50 bands 5 52 bands 6 52 bands 7 52 bands 8 46 bands 9 48 bands 10 50 bands 11 50 bands 12 52 bands 13 52 bands 14 52 bands 15 52 bands 16 50 bands 17 50 bands 18 48 bands 19 50 bands 20 50 bands 21 50 bands 22 52 bands 23 54 bands 24 54 bands 25 52 bands 26 52 bands 27 50 bands 28 50 bands 29 50 bands 30 52 bands 31 54 bands 32 54 bands 33 54 bands 34 54 bands 35 50 bands 36 54 bands 37 54 bands 38 54 bands 39 54 bands 40 54 bands 41 54 bands 42 54 bands 43 56 bands 44 50 bands 45 50 bands 46 52 bands 47 52 bands 48 52 bands 49 50 bands 50 50 bands 51 52 bands 52 54 bands 53 54 bands 54 52 bands 55 50 bands 56 52 bands 57 54 bands 58 54 bands 59 54 bands 60 54 bands 61 54 bands 62 54 bands 63 54 bands 64 54 bands 65 52 bands 66 54 bands 67 54 bands 68 54 bands 69 54 bands 70 54 bands 71 54 bands 72 54 bands Calculation for atom 2 ATOMIC PARAMETERS FOR N ENERGY PARAMETERS ARE -1.16 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.660692E+00 0.102062E+00 0.195018E+00 0.493594E+00 1 0.559771E+00 -0.296277E+00 -0.246686E+00 -0.487614E+00 2 0.109108E+01 0.969741E+00 -0.707891E-01 -0.380054E+00 3 0.130018E+01 0.206496E+01 -0.445530E-01 -0.336887E+00 LO COEFFICIENT: l,A,B,C 0 0.88329 2.99246 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.64298 0.00000 -1.59104 0.00000 LO COEFFICIENT: l,A,B,C 1 0.90296 2.04897 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.950545087175347 2 2 1 1 2.454473586238623E-002 2 3 1 1 4.859252652952644E-002 3 1 1 1 0.950545087175347 3 2 1 1 4.859252652952644E-002 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.252545660833284 1 4 1 1 0.602993433899878 2 2 1 1 4.398543881242561E-002 2 3 1 1 0.101930831010540 2 4 1 1 3.094590649091818E-002 3 1 1 1 0.252545660833284 3 2 1 1 0.101930831010540 3 3 1 1 0.557073774571545 3 4 1 1 0.427933467552878 4 1 1 1 0.602993433899878 4 2 1 1 3.094590649091818E-002 4 3 1 1 0.427933467552878 4 4 1 1 0.558239979277216 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 2.575065795869749E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 8.086376720518409E-004 NUMBER OF K-POINTS: 72 1 44 bands 2 46 bands 3 50 bands 4 50 bands 5 52 bands 6 52 bands 7 52 bands 8 46 bands 9 48 bands 10 50 bands 11 50 bands 12 52 bands 13 52 bands 14 52 bands 15 52 bands 16 50 bands 17 50 bands 18 48 bands 19 50 bands 20 50 bands 21 50 bands 22 52 bands 23 54 bands 24 54 bands 25 52 bands 26 52 bands 27 50 bands 28 50 bands 29 50 bands 30 52 bands 31 54 bands 32 54 bands 33 54 bands 34 54 bands 35 50 bands 36 54 bands 37 54 bands 38 54 bands 39 54 bands 40 54 bands 41 54 bands 42 54 bands 43 56 bands 44 50 bands 45 50 bands 46 52 bands 47 52 bands 48 52 bands 49 50 bands 50 50 bands 51 52 bands 52 54 bands 53 54 bands 54 52 bands 55 50 bands 56 52 bands 57 54 bands 58 54 bands 59 54 bands 60 54 bands 61 54 bands 62 54 bands 63 54 bands 64 54 bands 65 52 bands 66 54 bands 67 54 bands 68 54 bands 69 54 bands 70 54 bands 71 54 bands 72 54 bands =====>>> CPU TIME SUMMARY TOTAL : 3.9