Program PWSCF v.5.4.0 starts on 22Mar2017 at 4: 4:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 35 10 1777 1195 178 Max 47 36 11 1782 1219 182 Sum 3343 2587 733 128109 87027 12891 bravais-lattice index = 14 lattice parameter (alat) = 14.2977 a.u. unit-cell volume = 2066.7495 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.297747 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cu 11.00 63.54600 Cu( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 128109 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 87027 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 308, 202) NL pseudopotentials 1.60 Mb ( 154, 680) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1781) G-vector shells 0.00 Mb ( 617) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.80 Mb ( 308, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 4.19 Mb ( 680, 2, 202) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 167.99575, renormalised to 168.00000 Starting wfc are 280 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 29.7 secs total energy = -1390.63730706 Ry Harris-Foulkes estimate = -1394.29216054 Ry estimated scf accuracy < 4.21184252 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 5.0 total cpu time spent up to now is 64.2 secs total energy = -1385.85335501 Ry Harris-Foulkes estimate = -1412.92212315 Ry estimated scf accuracy < 153.26794828 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 4.8 total cpu time spent up to now is 96.4 secs total energy = -1394.09073776 Ry Harris-Foulkes estimate = -1394.79791037 Ry estimated scf accuracy < 3.55385184 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 1.6 total cpu time spent up to now is 111.8 secs total energy = -1394.21750389 Ry Harris-Foulkes estimate = -1394.30503524 Ry estimated scf accuracy < 1.30276063 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-04, avg # of iterations = 1.0 total cpu time spent up to now is 126.8 secs total energy = -1394.02955258 Ry Harris-Foulkes estimate = -1394.47360461 Ry estimated scf accuracy < 12.89188001 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-04, avg # of iterations = 1.3 total cpu time spent up to now is 140.9 secs total energy = -1394.22151868 Ry Harris-Foulkes estimate = -1394.24602312 Ry estimated scf accuracy < 0.07460406 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-05, avg # of iterations = 5.1 total cpu time spent up to now is 167.0 secs total energy = -1394.23656500 Ry Harris-Foulkes estimate = -1394.25552402 Ry estimated scf accuracy < 0.08567742 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-05, avg # of iterations = 2.0 total cpu time spent up to now is 184.5 secs total energy = -1394.24474221 Ry Harris-Foulkes estimate = -1394.24927077 Ry estimated scf accuracy < 0.03050267 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-05, avg # of iterations = 1.7 total cpu time spent up to now is 200.3 secs total energy = -1394.24562843 Ry Harris-Foulkes estimate = -1394.24718978 Ry estimated scf accuracy < 0.02236871 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 1.0 total cpu time spent up to now is 214.1 secs total energy = -1394.24524103 Ry Harris-Foulkes estimate = -1394.24646852 Ry estimated scf accuracy < 0.00677570 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 229.6 secs total energy = -1394.24596124 Ry Harris-Foulkes estimate = -1394.24619657 Ry estimated scf accuracy < 0.00203508 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 1.7 total cpu time spent up to now is 245.1 secs total energy = -1394.24608967 Ry Harris-Foulkes estimate = -1394.24609979 Ry estimated scf accuracy < 0.00005391 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 4.8 total cpu time spent up to now is 273.6 secs total energy = -1394.24610660 Ry Harris-Foulkes estimate = -1394.24611181 Ry estimated scf accuracy < 0.00003339 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 1.1 total cpu time spent up to now is 288.8 secs total energy = -1394.24610743 Ry Harris-Foulkes estimate = -1394.24611016 Ry estimated scf accuracy < 0.00000937 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-09, avg # of iterations = 2.0 total cpu time spent up to now is 306.6 secs total energy = -1394.24610826 Ry Harris-Foulkes estimate = -1394.24610926 Ry estimated scf accuracy < 0.00000258 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 3.0 total cpu time spent up to now is 328.2 secs total energy = -1394.24610168 Ry Harris-Foulkes estimate = -1394.24611554 Ry estimated scf accuracy < 0.00047596 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 3.0 total cpu time spent up to now is 346.1 secs total energy = -1394.24610823 Ry Harris-Foulkes estimate = -1394.24610951 Ry estimated scf accuracy < 0.00000940 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 364.6 secs total energy = -1394.24610863 Ry Harris-Foulkes estimate = -1394.24610923 Ry estimated scf accuracy < 0.00000225 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 2.0 total cpu time spent up to now is 382.2 secs total energy = -1394.24610887 Ry Harris-Foulkes estimate = -1394.24610895 Ry estimated scf accuracy < 0.00000038 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 398.6 secs total energy = -1394.24610889 Ry Harris-Foulkes estimate = -1394.24610896 Ry estimated scf accuracy < 0.00000039 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 1.8 total cpu time spent up to now is 413.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10969 PWs) bands (ev): -6.2327 -6.2327 -5.2852 -5.2852 -4.8121 -4.8121 -4.8121 -4.8121 -4.8119 -4.8119 -4.4816 -4.4816 -4.4816 -4.4816 -2.8374 -2.8374 1.5111 1.5111 1.5183 1.5183 1.5183 1.5183 2.3438 2.3438 2.9126 2.9126 2.9126 2.9126 2.9248 2.9248 3.4266 3.4266 3.4266 3.4266 3.4354 3.4354 3.9399 3.9399 3.9399 3.9399 3.9572 3.9572 4.3303 4.3303 4.3303 4.3303 4.3385 4.3385 4.3386 4.3386 4.3453 4.3453 4.8763 4.8763 4.8763 4.8763 4.8945 4.8945 5.5136 5.5136 5.5146 5.5146 5.5146 5.5146 5.6370 5.6370 5.6371 5.6371 5.7033 5.7033 5.7483 5.7483 5.7483 5.7483 5.8360 5.8360 5.8692 5.8692 5.9495 5.9495 5.9495 5.9495 6.0587 6.0587 6.0587 6.0587 6.3188 6.3188 6.3188 6.3188 6.3811 6.3811 6.4568 6.4568 6.4568 6.4568 6.4763 6.4763 6.7019 6.7019 6.7019 6.7019 6.7941 6.7941 6.7941 6.7941 6.8579 6.8579 6.9297 6.9297 6.9317 6.9317 7.0982 7.0982 7.0982 7.0982 7.1217 7.1217 7.1235 7.1235 7.1235 7.1235 7.1838 7.1838 7.1838 7.1838 7.5046 7.5046 7.5046 7.5046 7.5894 7.5894 7.9358 7.9358 7.9358 7.9358 8.0245 8.0245 8.3074 8.3074 8.4758 8.4758 8.4758 8.4758 8.5260 8.5260 8.7183 8.7183 8.7305 8.7305 8.7338 8.7338 8.7338 8.7338 8.7680 8.7680 8.7680 8.7680 8.8195 8.8195 8.8195 8.8195 9.7381 9.7381 9.7381 9.7381 9.7945 9.7945 9.9659 9.9659 9.9659 9.9659 10.0341 10.0341 10.0341 10.0341 10.0350 10.0350 10.2184 10.2184 10.8082 10.8082 10.8082 10.8082 10.8334 10.8334 11.8387 11.8387 11.8493 11.8493 11.8493 11.8493 12.2509 12.2509 12.5193 12.5193 12.5193 12.5193 12.5791 12.5791 13.5360 13.5360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 10906 PWs) bands (ev): -6.1766 -6.1766 -5.2806 -5.2806 -4.9085 -4.9085 -4.7781 -4.7771 -4.7771 -4.7763 -4.5308 -4.5298 -4.5298 -4.5288 -2.8612 -2.8612 1.6495 1.6495 1.6545 1.6549 1.7596 1.7596 2.5039 2.5039 3.0081 3.0081 3.0517 3.0533 3.0616 3.0616 3.1896 3.1896 3.4259 3.4277 3.4335 3.4335 3.7983 3.7991 3.8054 3.8054 3.9436 3.9436 4.0676 4.0676 4.2545 4.2556 4.2556 4.2556 4.3097 4.3173 4.3173 4.3182 4.7188 4.7314 4.7402 4.7402 4.8839 4.8839 5.4330 5.4330 5.4788 5.4967 5.4967 5.5017 5.6444 5.6468 5.6468 5.6524 5.7073 5.7073 5.7219 5.7418 5.7418 5.7499 5.8341 5.8341 5.8716 5.8716 5.8985 5.9229 5.9958 5.9958 6.0772 6.1116 6.1147 6.1147 6.2494 6.2913 6.2913 6.3409 6.3973 6.3973 6.4589 6.4589 6.4971 6.5222 6.5470 6.5470 6.6680 6.6859 6.6859 6.7142 6.7622 6.7622 6.7741 6.8039 6.8198 6.8198 6.8986 6.8986 6.9851 6.9877 7.0064 7.0064 7.0381 7.0381 7.1163 7.1163 7.1695 7.1695 7.1804 7.1899 7.2861 7.3076 7.3076 7.3238 7.4936 7.4936 7.5226 7.5737 7.6034 7.6034 7.8319 7.8581 7.8873 7.8873 8.0122 8.0122 8.1375 8.1375 8.4139 8.4139 8.4826 8.5008 8.5059 8.5059 8.6062 8.6290 8.6290 8.6347 8.7453 8.7453 8.7644 8.7713 8.8467 8.8467 8.9128 8.9128 8.9730 8.9730 8.9797 8.9994 9.4866 9.4866 9.5562 9.5852 9.5852 9.5863 9.6814 9.6839 9.6839 9.6850 9.7985 9.7985 9.9919 9.9919 10.0108 10.0224 10.0707 10.0707 10.6767 10.7082 10.7235 10.7235 11.0988 11.0988 11.9618 11.9618 12.4156 12.4156 12.4196 12.4210 12.7372 12.7372 12.9724 12.9724 12.9735 12.9787 13.0236 13.0236 13.9408 13.9408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7871 0.7871 0.0218 0.0026 0.0026 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 10880 PWs) bands (ev): -6.1123 -6.1123 -5.2719 -5.2719 -5.0166 -5.0166 -4.7190 -4.7190 -4.7188 -4.7188 -4.6012 -4.6012 -4.6012 -4.6012 -2.8843 -2.8843 1.8120 1.8120 1.8175 1.8175 2.2674 2.2674 2.4080 2.4080 2.9516 2.9516 3.1958 3.1958 3.2287 3.2287 3.2390 3.2390 3.4172 3.4172 3.4263 3.4263 3.6354 3.6354 3.6392 3.6392 3.7094 3.7094 3.9408 3.9408 4.1494 4.1494 4.1514 4.1514 4.2670 4.2670 4.2692 4.2692 4.5928 4.5928 4.6118 4.6118 4.8847 4.8847 5.3347 5.3347 5.4683 5.4683 5.4770 5.4770 5.6567 5.6567 5.6584 5.6584 5.6981 5.6981 5.7282 5.7282 5.7371 5.7371 5.8235 5.8235 5.8714 5.8714 5.8794 5.8794 6.0620 6.0620 6.0838 6.0838 6.1349 6.1349 6.2807 6.2807 6.3218 6.3218 6.4470 6.4470 6.4558 6.4558 6.5816 6.5816 6.6089 6.6089 6.6395 6.6395 6.7137 6.7137 6.7474 6.7474 6.7785 6.7785 6.8092 6.8092 6.8395 6.8395 6.9154 6.9154 7.0060 7.0060 7.0286 7.0286 7.1694 7.1694 7.1966 7.1966 7.2546 7.2546 7.3596 7.3596 7.3756 7.3756 7.5736 7.5736 7.6713 7.6713 7.6953 7.6953 7.7434 7.7434 7.7817 7.7817 7.9486 7.9486 8.0371 8.0371 8.3687 8.3687 8.3902 8.3902 8.4440 8.4440 8.5880 8.5880 8.6035 8.6035 8.8025 8.8025 8.8133 8.8133 8.9194 8.9194 9.0709 9.0709 9.0772 9.0772 9.1314 9.1314 9.3568 9.3568 9.3611 9.3611 9.3944 9.3944 9.4270 9.4270 9.4536 9.4536 9.5096 9.5096 9.7289 9.7289 10.0889 10.0889 10.1289 10.1289 10.5457 10.5457 10.5971 10.5971 11.3544 11.3544 12.0541 12.0541 12.7358 12.7358 12.7405 12.7405 13.2203 13.2203 13.4165 13.4165 13.5167 13.5167 13.5200 13.5200 14.6453 14.6453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9966 0.9966 0.9766 0.9766 0.4057 0.4057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 10906 PWs) bands (ev): -6.1766 -6.1766 -5.2806 -5.2806 -4.9085 -4.9085 -4.7781 -4.7771 -4.7771 -4.7763 -4.5308 -4.5298 -4.5298 -4.5288 -2.8612 -2.8612 1.6495 1.6495 1.6545 1.6549 1.7596 1.7596 2.5039 2.5039 3.0081 3.0081 3.0517 3.0533 3.0616 3.0616 3.1896 3.1896 3.4259 3.4277 3.4335 3.4335 3.7983 3.7991 3.8054 3.8054 3.9436 3.9436 4.0676 4.0676 4.2545 4.2556 4.2556 4.2556 4.3097 4.3173 4.3173 4.3182 4.7188 4.7314 4.7402 4.7402 4.8839 4.8839 5.4330 5.4330 5.4788 5.4967 5.4967 5.5017 5.6444 5.6468 5.6468 5.6524 5.7073 5.7073 5.7219 5.7418 5.7418 5.7499 5.8341 5.8341 5.8716 5.8716 5.8985 5.9229 5.9958 5.9958 6.0772 6.1116 6.1147 6.1147 6.2494 6.2913 6.2913 6.3409 6.3973 6.3973 6.4588 6.4588 6.4971 6.5222 6.5470 6.5470 6.6680 6.6859 6.6859 6.7142 6.7622 6.7622 6.7741 6.8039 6.8198 6.8199 6.8986 6.8986 6.9851 6.9877 7.0064 7.0064 7.0381 7.0381 7.1163 7.1163 7.1695 7.1695 7.1804 7.1899 7.2861 7.3076 7.3076 7.3238 7.4936 7.4936 7.5226 7.5737 7.6034 7.6034 7.8319 7.8581 7.8873 7.8873 8.0122 8.0122 8.1375 8.1375 8.4139 8.4139 8.4826 8.5008 8.5059 8.5059 8.6062 8.6290 8.6290 8.6347 8.7453 8.7453 8.7644 8.7713 8.8467 8.8467 8.9128 8.9128 8.9730 8.9730 8.9797 8.9994 9.4866 9.4866 9.5562 9.5852 9.5852 9.5863 9.6815 9.6839 9.6839 9.6850 9.7985 9.7985 9.9919 9.9919 10.0108 10.0224 10.0707 10.0707 10.6767 10.7082 10.7235 10.7235 11.0988 11.0988 11.9618 11.9618 12.4156 12.4156 12.4196 12.4210 12.7372 12.7372 12.9724 12.9724 12.9735 12.9787 13.0236 13.0236 13.9409 13.9409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7872 0.7872 0.0218 0.0026 0.0026 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 10930 PWs) bands (ev): -6.1580 -6.1580 -5.2781 -5.2781 -4.8277 -4.8277 -4.8274 -4.8274 -4.8228 -4.8228 -4.6085 -4.6085 -4.4784 -4.4784 -2.8685 -2.8685 1.7361 1.7361 1.7436 1.7436 1.7772 1.7772 2.5747 2.5747 3.0518 3.0518 3.0767 3.0767 3.0871 3.0871 3.1564 3.1564 3.3888 3.3888 3.3956 3.3956 3.7713 3.7713 3.7789 3.7789 3.9318 3.9318 4.1140 4.1140 4.1708 4.1708 4.2086 4.2086 4.2153 4.2153 4.3379 4.3379 4.6982 4.6982 4.7117 4.7117 4.8364 4.8364 5.4530 5.4530 5.4700 5.4700 5.4876 5.4876 5.6301 5.6301 5.6676 5.6676 5.6812 5.6812 5.7322 5.7322 5.7587 5.7587 5.8139 5.8139 5.8938 5.8938 5.9216 5.9216 6.0092 6.0092 6.0357 6.0357 6.2085 6.2085 6.2562 6.2562 6.3380 6.3380 6.3826 6.3826 6.4481 6.4481 6.5157 6.5157 6.5785 6.5785 6.6579 6.6579 6.6938 6.6938 6.7585 6.7585 6.7815 6.7815 6.8122 6.8122 6.8868 6.8868 6.9134 6.9134 7.0138 7.0138 7.0414 7.0414 7.0671 7.0671 7.1703 7.1703 7.2365 7.2365 7.3005 7.3005 7.3938 7.3938 7.4845 7.4845 7.5520 7.5520 7.5954 7.5954 7.8739 7.8739 7.8932 7.8932 7.9531 7.9531 8.0888 8.0888 8.3810 8.3810 8.5373 8.5373 8.5469 8.5469 8.6032 8.6032 8.6664 8.6664 8.6949 8.6949 8.7218 8.7218 8.7728 8.7728 8.9740 8.9740 9.0205 9.0205 9.1312 9.1312 9.3769 9.3769 9.4881 9.4881 9.5020 9.5020 9.5414 9.5414 9.7764 9.7764 9.8261 9.8261 9.8568 9.8568 10.0697 10.0697 10.1180 10.1180 10.4444 10.4444 10.4820 10.4820 11.5237 11.5237 12.2873 12.2873 12.6077 12.6077 12.6106 12.6106 12.6499 12.6499 13.0572 13.0572 13.2675 13.2675 13.3093 13.3093 13.6984 13.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7680 0.7680 0.5449 0.5448 0.0619 0.0619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 10895 PWs) bands (ev): -6.0940 -6.0939 -5.2571 -5.2561 -4.9758 -4.9758 -4.7964 -4.7956 -4.7687 -4.7683 -4.6495 -4.6488 -4.5234 -4.5225 -2.8909 -2.8903 1.9273 1.9286 1.9614 1.9646 2.1925 2.1958 2.5928 2.5953 2.9158 2.9198 3.0411 3.0431 3.1602 3.1655 3.2781 3.2827 3.4228 3.4241 3.4393 3.4401 3.6439 3.6469 3.6477 3.6531 3.8129 3.8157 3.9198 3.9312 3.9997 4.0042 4.0589 4.0647 4.2344 4.2344 4.3279 4.3279 4.5066 4.5083 4.5755 4.5796 4.8264 4.8334 5.3761 5.3923 5.4394 5.4451 5.4752 5.4871 5.6329 5.6360 5.6414 5.6711 5.6778 5.6780 5.6948 5.7183 5.7452 5.7474 5.8100 5.8149 5.8595 5.8770 5.9377 5.9408 5.9798 6.0561 6.0913 6.1247 6.1936 6.2425 6.2848 6.2914 6.3531 6.3634 6.3945 6.4321 6.4914 6.5164 6.5315 6.5654 6.5882 6.5906 6.6479 6.6511 6.6754 6.6940 6.7364 6.7460 6.7504 6.7513 6.7657 6.7820 6.7961 6.8538 6.8844 6.8957 6.9381 6.9619 7.0226 7.0423 7.1257 7.1605 7.1835 7.2281 7.2979 7.3012 7.3401 7.3628 7.4729 7.4776 7.5709 7.5870 7.6335 7.6488 7.6735 7.6876 7.7766 7.7915 7.8326 7.8350 7.9340 7.9530 8.0699 8.0726 8.2868 8.2919 8.4234 8.4289 8.4504 8.4669 8.5539 8.5611 8.6076 8.6154 8.6982 8.7080 8.7482 8.7517 8.9107 8.9115 8.9718 8.9840 9.0962 9.1077 9.1531 9.1570 9.2489 9.2922 9.3341 9.3405 9.3919 9.4020 9.5096 9.5108 9.5600 9.5650 9.6354 9.6364 9.6992 9.7179 9.8642 9.8867 9.9493 9.9609 10.2183 10.2516 10.4126 10.4362 12.0145 12.0172 12.5666 12.5776 12.9012 12.9027 13.2471 13.2514 13.3060 13.3170 13.7038 13.7080 13.8827 13.8881 14.0205 14.0232 14.0901 14.1040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9995 0.4054 0.3838 0.0165 0.0115 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 10877 PWs) bands (ev): -6.1152 -6.1152 -5.2620 -5.2612 -4.9743 -4.9740 -4.8201 -4.8200 -4.7196 -4.7196 -4.6005 -4.6004 -4.5516 -4.5501 -2.8838 -2.8833 1.8125 1.8137 1.9146 1.9207 2.0195 2.0254 2.6919 2.6935 2.8429 2.8467 3.0810 3.0839 3.2112 3.2203 3.2465 3.2487 3.4027 3.4049 3.4208 3.4283 3.6326 3.6384 3.6403 3.6450 3.8692 3.8756 3.9231 3.9371 4.0983 4.1032 4.1315 4.1353 4.2799 4.2815 4.3440 4.3485 4.5048 4.5127 4.6270 4.6379 4.8458 4.8539 5.3794 5.3991 5.4475 5.4672 5.4707 5.4880 5.6274 5.6502 5.6587 5.6612 5.6705 5.6941 5.7177 5.7227 5.7375 5.7427 5.8243 5.8464 5.8561 5.8756 5.8807 5.9274 5.9682 6.0274 6.1447 6.1553 6.1932 6.2042 6.2554 6.2779 6.3090 6.3663 6.4036 6.4084 6.4979 6.5027 6.5462 6.5538 6.5713 6.5776 6.6369 6.6520 6.6745 6.6979 6.7382 6.7384 6.7569 6.7646 6.7793 6.7872 6.8167 6.8798 6.9136 6.9192 6.9535 6.9955 7.0391 7.0593 7.1342 7.1680 7.1768 7.2105 7.2712 7.2881 7.3699 7.3861 7.4044 7.4139 7.5593 7.5647 7.5835 7.6207 7.6457 7.6594 7.7840 7.8097 7.8318 7.8831 7.9265 7.9648 8.1089 8.1310 8.3340 8.3483 8.3961 8.4307 8.5131 8.5171 8.5506 8.5609 8.5784 8.5950 8.6767 8.6793 8.7326 8.7713 8.8367 8.8534 8.9060 8.9178 9.1025 9.1355 9.2011 9.2238 9.2872 9.3203 9.3471 9.3555 9.4929 9.5093 9.5159 9.5565 9.6153 9.6412 9.6440 9.6457 9.7795 9.7944 9.8635 9.8724 9.9366 9.9544 10.1517 10.1653 10.6465 10.6724 11.7626 11.7636 12.5049 12.5108 12.6087 12.6090 13.1616 13.1638 13.2379 13.2491 13.4834 13.4845 13.4942 13.4987 13.8705 13.8712 14.1299 14.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6998 0.4112 0.2997 0.0212 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 10880 PWs) bands (ev): -6.1123 -6.1123 -5.2719 -5.2719 -5.0166 -5.0166 -4.7190 -4.7190 -4.7188 -4.7188 -4.6012 -4.6012 -4.6012 -4.6012 -2.8843 -2.8843 1.8120 1.8120 1.8175 1.8175 2.2674 2.2674 2.4080 2.4080 2.9516 2.9516 3.1958 3.1958 3.2287 3.2287 3.2391 3.2391 3.4172 3.4172 3.4263 3.4263 3.6354 3.6354 3.6392 3.6392 3.7094 3.7094 3.9407 3.9407 4.1494 4.1494 4.1514 4.1514 4.2670 4.2670 4.2692 4.2692 4.5927 4.5927 4.6118 4.6118 4.8847 4.8847 5.3347 5.3347 5.4683 5.4683 5.4770 5.4770 5.6567 5.6567 5.6584 5.6584 5.6981 5.6981 5.7282 5.7282 5.7371 5.7371 5.8235 5.8235 5.8714 5.8714 5.8794 5.8794 6.0619 6.0619 6.0838 6.0838 6.1349 6.1349 6.2807 6.2807 6.3218 6.3218 6.4470 6.4470 6.4558 6.4558 6.5816 6.5816 6.6089 6.6089 6.6395 6.6395 6.7137 6.7137 6.7474 6.7474 6.7785 6.7785 6.8092 6.8092 6.8395 6.8395 6.9154 6.9154 7.0059 7.0059 7.0286 7.0286 7.1694 7.1694 7.1966 7.1966 7.2546 7.2546 7.3596 7.3596 7.3756 7.3756 7.5736 7.5736 7.6713 7.6713 7.6953 7.6953 7.7433 7.7433 7.7817 7.7817 7.9486 7.9486 8.0371 8.0371 8.3687 8.3687 8.3902 8.3902 8.4440 8.4440 8.5880 8.5880 8.6035 8.6035 8.8025 8.8025 8.8133 8.8133 8.9194 8.9194 9.0709 9.0709 9.0772 9.0772 9.1314 9.1314 9.3568 9.3568 9.3611 9.3611 9.3944 9.3944 9.4270 9.4270 9.4536 9.4536 9.5096 9.5096 9.7289 9.7289 10.0889 10.0889 10.1289 10.1289 10.5457 10.5457 10.5971 10.5971 11.3544 11.3544 12.0541 12.0541 12.7358 12.7358 12.7405 12.7405 13.2203 13.2203 13.4166 13.4166 13.5167 13.5167 13.5200 13.5200 14.6453 14.6453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9966 0.9966 0.9766 0.9766 0.4057 0.4057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 10895 PWs) bands (ev): -6.0940 -6.0939 -5.2571 -5.2561 -4.9758 -4.9758 -4.7964 -4.7956 -4.7687 -4.7683 -4.6495 -4.6488 -4.5234 -4.5225 -2.8909 -2.8903 1.9273 1.9286 1.9614 1.9646 2.1925 2.1958 2.5929 2.5953 2.9158 2.9198 3.0411 3.0431 3.1602 3.1655 3.2781 3.2827 3.4228 3.4241 3.4393 3.4401 3.6439 3.6469 3.6477 3.6531 3.8129 3.8157 3.9198 3.9312 3.9997 4.0042 4.0589 4.0647 4.2344 4.2344 4.3279 4.3279 4.5066 4.5083 4.5755 4.5795 4.8264 4.8334 5.3761 5.3923 5.4395 5.4451 5.4752 5.4871 5.6329 5.6360 5.6414 5.6711 5.6778 5.6780 5.6948 5.7183 5.7452 5.7474 5.8100 5.8149 5.8595 5.8770 5.9377 5.9408 5.9798 6.0561 6.0913 6.1247 6.1936 6.2425 6.2847 6.2914 6.3531 6.3633 6.3945 6.4321 6.4914 6.5164 6.5315 6.5654 6.5882 6.5906 6.6479 6.6511 6.6754 6.6940 6.7364 6.7459 6.7504 6.7513 6.7657 6.7820 6.7961 6.8538 6.8844 6.8957 6.9381 6.9619 7.0226 7.0423 7.1258 7.1605 7.1835 7.2281 7.2979 7.3012 7.3401 7.3628 7.4729 7.4776 7.5709 7.5870 7.6335 7.6488 7.6735 7.6876 7.7766 7.7915 7.8326 7.8350 7.9340 7.9530 8.0699 8.0726 8.2868 8.2919 8.4234 8.4289 8.4504 8.4669 8.5539 8.5611 8.6076 8.6154 8.6982 8.7080 8.7482 8.7517 8.9107 8.9115 8.9718 8.9840 9.0962 9.1077 9.1532 9.1570 9.2489 9.2922 9.3341 9.3405 9.3919 9.4020 9.5096 9.5108 9.5600 9.5650 9.6354 9.6364 9.6992 9.7179 9.8642 9.8867 9.9493 9.9609 10.2183 10.2516 10.4126 10.4362 12.0145 12.0172 12.5666 12.5776 12.9012 12.9027 13.2471 13.2514 13.3060 13.3170 13.7038 13.7080 13.8827 13.8881 14.0205 14.0232 14.0901 14.1040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9995 0.4053 0.3837 0.0165 0.0115 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 10846 PWs) bands (ev): -6.0731 -6.0731 -5.2626 -5.2626 -4.8428 -4.8428 -4.8427 -4.8427 -4.8100 -4.8100 -4.7782 -4.7782 -4.4751 -4.4751 -2.8973 -2.8973 2.0692 2.0692 2.0825 2.0825 2.3283 2.3283 2.5206 2.5206 2.9273 2.9273 2.9849 2.9849 2.9944 2.9944 3.3090 3.3090 3.5491 3.5491 3.5656 3.5656 3.6480 3.6480 3.6489 3.6489 3.8311 3.8311 3.9011 3.9011 3.9195 3.9195 3.9902 3.9902 3.9918 3.9918 4.3461 4.3461 4.5267 4.5267 4.5322 4.5322 4.7890 4.7890 5.4154 5.4154 5.4270 5.4270 5.4749 5.4749 5.6033 5.6033 5.6447 5.6447 5.6782 5.6782 5.7330 5.7330 5.7442 5.7442 5.7592 5.7592 5.9163 5.9163 5.9792 5.9792 6.0336 6.0336 6.1013 6.1013 6.1391 6.1391 6.2916 6.2916 6.3790 6.3790 6.4531 6.4531 6.5107 6.5107 6.5554 6.5554 6.6238 6.6238 6.6701 6.6701 6.6931 6.6931 6.7033 6.7033 6.7305 6.7305 6.7807 6.7807 6.8285 6.8285 6.8407 6.8407 6.9393 6.9393 7.0024 7.0024 7.0429 7.0429 7.1974 7.1974 7.3141 7.3141 7.3263 7.3263 7.5258 7.5258 7.5796 7.5796 7.6351 7.6351 7.7392 7.7392 7.7507 7.7507 7.9078 7.9078 7.9832 7.9832 7.9867 7.9867 8.1822 8.1822 8.3929 8.3929 8.4113 8.4113 8.4948 8.4948 8.7447 8.7447 8.7923 8.7923 8.8914 8.8914 8.9160 8.9160 8.9244 8.9244 9.1190 9.1190 9.1572 9.1572 9.1852 9.1852 9.1924 9.1924 9.2466 9.2466 9.6363 9.6363 9.6765 9.6765 9.7175 9.7175 9.7506 9.7506 9.8031 9.8031 10.0813 10.0813 10.1457 10.1457 10.1661 10.1661 12.2477 12.2477 12.4514 12.4514 13.0776 13.0776 13.4099 13.4099 13.4148 13.4148 13.6814 13.6814 14.0990 14.0990 14.2225 14.2225 14.5557 14.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 10895 PWs) bands (ev): -6.0940 -6.0939 -5.2571 -5.2561 -4.9758 -4.9758 -4.7964 -4.7956 -4.7687 -4.7683 -4.6495 -4.6488 -4.5234 -4.5225 -2.8909 -2.8903 1.9273 1.9286 1.9614 1.9646 2.1925 2.1958 2.5929 2.5953 2.9158 2.9198 3.0411 3.0431 3.1602 3.1655 3.2781 3.2827 3.4228 3.4241 3.4393 3.4401 3.6439 3.6469 3.6477 3.6531 3.8129 3.8157 3.9198 3.9312 3.9997 4.0042 4.0589 4.0647 4.2344 4.2344 4.3279 4.3279 4.5066 4.5083 4.5755 4.5795 4.8264 4.8334 5.3761 5.3923 5.4395 5.4451 5.4752 5.4871 5.6329 5.6360 5.6414 5.6711 5.6778 5.6779 5.6948 5.7183 5.7452 5.7474 5.8100 5.8149 5.8595 5.8770 5.9377 5.9408 5.9798 6.0561 6.0913 6.1247 6.1936 6.2425 6.2848 6.2914 6.3531 6.3634 6.3945 6.4321 6.4914 6.5164 6.5315 6.5654 6.5882 6.5906 6.6479 6.6511 6.6754 6.6940 6.7364 6.7459 6.7504 6.7513 6.7657 6.7820 6.7961 6.8538 6.8844 6.8957 6.9381 6.9619 7.0225 7.0423 7.1258 7.1605 7.1835 7.2281 7.2979 7.3012 7.3401 7.3628 7.4729 7.4776 7.5709 7.5870 7.6335 7.6488 7.6735 7.6876 7.7766 7.7915 7.8326 7.8350 7.9340 7.9530 8.0699 8.0726 8.2868 8.2919 8.4234 8.4289 8.4504 8.4669 8.5539 8.5611 8.6076 8.6154 8.6982 8.7080 8.7482 8.7517 8.9107 8.9115 8.9718 8.9840 9.0962 9.1077 9.1531 9.1570 9.2489 9.2922 9.3341 9.3405 9.3919 9.4020 9.5096 9.5108 9.5600 9.5650 9.6354 9.6364 9.6992 9.7179 9.8642 9.8867 9.9493 9.9609 10.2183 10.2516 10.4126 10.4362 12.0145 12.0172 12.5666 12.5776 12.9012 12.9027 13.2471 13.2514 13.3060 13.3170 13.7038 13.7080 13.8827 13.8881 14.0205 14.0232 14.0901 14.1040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9995 0.4054 0.3838 0.0165 0.0115 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 10877 PWs) bands (ev): -6.1152 -6.1152 -5.2620 -5.2612 -4.9743 -4.9740 -4.8201 -4.8200 -4.7196 -4.7196 -4.6005 -4.6004 -4.5516 -4.5501 -2.8838 -2.8833 1.8125 1.8137 1.9146 1.9207 2.0195 2.0254 2.6919 2.6935 2.8429 2.8467 3.0810 3.0839 3.2112 3.2203 3.2465 3.2487 3.4027 3.4049 3.4208 3.4283 3.6326 3.6383 3.6403 3.6450 3.8692 3.8756 3.9231 3.9371 4.0983 4.1032 4.1315 4.1353 4.2799 4.2815 4.3440 4.3485 4.5048 4.5127 4.6270 4.6379 4.8458 4.8539 5.3794 5.3991 5.4475 5.4672 5.4707 5.4880 5.6274 5.6502 5.6587 5.6612 5.6705 5.6941 5.7177 5.7227 5.7375 5.7427 5.8243 5.8464 5.8561 5.8756 5.8807 5.9274 5.9682 6.0274 6.1447 6.1553 6.1932 6.2042 6.2554 6.2779 6.3090 6.3663 6.4036 6.4084 6.4979 6.5027 6.5462 6.5538 6.5713 6.5776 6.6369 6.6520 6.6746 6.6979 6.7382 6.7384 6.7569 6.7646 6.7793 6.7872 6.8167 6.8798 6.9136 6.9192 6.9535 6.9955 7.0391 7.0593 7.1342 7.1680 7.1768 7.2105 7.2712 7.2881 7.3699 7.3861 7.4044 7.4139 7.5593 7.5647 7.5835 7.6207 7.6457 7.6594 7.7840 7.8097 7.8318 7.8831 7.9265 7.9648 8.1089 8.1310 8.3340 8.3483 8.3961 8.4307 8.5131 8.5171 8.5506 8.5609 8.5784 8.5950 8.6767 8.6793 8.7326 8.7713 8.8367 8.8534 8.9060 8.9178 9.1025 9.1355 9.2011 9.2238 9.2872 9.3203 9.3471 9.3555 9.4929 9.5093 9.5160 9.5565 9.6153 9.6412 9.6440 9.6457 9.7795 9.7944 9.8635 9.8724 9.9366 9.9544 10.1517 10.1653 10.6465 10.6724 11.7626 11.7636 12.5049 12.5108 12.6087 12.6090 13.1616 13.1638 13.2379 13.2491 13.4834 13.4845 13.4942 13.4988 13.8705 13.8712 14.1299 14.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6997 0.4112 0.2997 0.0212 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 10864 PWs) bands (ev): -6.0725 -6.0725 -5.2386 -5.2368 -4.9706 -4.9702 -4.8700 -4.8700 -4.7831 -4.7828 -4.5973 -4.5972 -4.5540 -4.5519 -2.8978 -2.8970 2.0740 2.0742 2.1171 2.1232 2.2709 2.2811 2.5263 2.5318 2.9552 2.9569 2.9584 2.9654 3.0171 3.0184 3.3599 3.3682 3.3725 3.3846 3.5594 3.5617 3.6399 3.6437 3.7136 3.7185 3.7296 3.7404 3.9027 3.9062 3.9175 3.9284 4.0081 4.0120 4.1140 4.1254 4.3428 4.3431 4.4973 4.4993 4.4997 4.5074 4.8021 4.8117 5.3901 5.3931 5.4101 5.4220 5.4794 5.5014 5.6161 5.6199 5.6432 5.6516 5.6706 5.6794 5.6866 5.7036 5.7179 5.7641 5.8127 5.8330 5.8541 5.8903 5.9177 5.9631 5.9725 6.0560 6.1273 6.1476 6.1879 6.2456 6.3438 6.3589 6.3676 6.3912 6.4403 6.4479 6.4559 6.4944 6.5119 6.5315 6.5763 6.6034 6.6289 6.6553 6.6871 6.6919 6.7220 6.7407 6.7432 6.7464 6.7481 6.7518 6.7841 6.8319 6.8494 6.8827 6.8877 6.9229 7.0372 7.0440 7.1667 7.1925 7.2341 7.2512 7.3308 7.3387 7.3683 7.4194 7.4650 7.4682 7.5863 7.6015 7.6407 7.6844 7.7087 7.7093 7.7603 7.7973 7.8097 7.8667 7.9059 7.9101 8.0795 8.0862 8.3503 8.3718 8.3854 8.4218 8.4500 8.4540 8.4556 8.4717 8.5373 8.5764 8.6334 8.6523 8.8204 8.8626 8.8704 8.8792 8.9938 8.9948 9.0778 9.1105 9.1700 9.2222 9.2847 9.2891 9.2912 9.3201 9.3757 9.3758 9.3930 9.3996 9.4991 9.5252 9.5579 9.5581 9.6206 9.6470 9.7721 9.8116 10.0471 10.0480 10.1353 10.1788 10.1929 10.2483 12.5648 12.5737 12.8273 12.8615 13.2507 13.2758 13.3621 13.3704 13.7374 13.7596 13.8023 13.8066 14.0659 14.0825 14.1010 14.1043 14.4775 14.4946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9995 0.5955 0.1777 0.0192 0.0189 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.5044 ev ! total energy = -1394.24610892 Ry Harris-Foulkes estimate = -1394.24610892 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -489.99120557 Ry hartree contribution = 434.44092510 Ry xc contribution = -521.64272810 Ry ewald contribution = -817.05151203 Ry smearing contrib. (-TS) = -0.00158831 Ry convergence has been achieved in 21 iterations Writing output data file FexCuSx2.save init_run : 12.36s CPU 8.29s WALL ( 1 calls) electrons : 538.90s CPU 401.96s WALL ( 1 calls) Called by init_run: wfcinit : 10.56s CPU 7.21s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 413.28s CPU 335.47s WALL ( 21 calls) sum_band : 107.78s CPU 56.33s WALL ( 21 calls) v_of_rho : 0.46s CPU 0.24s WALL ( 22 calls) v_h : 0.04s CPU 0.02s WALL ( 22 calls) v_xc : 0.42s CPU 0.22s WALL ( 22 calls) newd : 16.78s CPU 9.50s WALL ( 22 calls) mix_rho : 0.75s CPU 0.39s WALL ( 21 calls) Called by c_bands: init_us_2 : 1.10s CPU 0.56s WALL ( 559 calls) cegterg : 395.41s CPU 326.20s WALL ( 273 calls) Called by sum_band: sum_band:bec : 23.12s CPU 11.73s WALL ( 273 calls) addusdens : 3.17s CPU 1.90s WALL ( 21 calls) Called by *egterg: h_psi : 255.06s CPU 185.45s WALL ( 965 calls) s_psi : 33.38s CPU 31.56s WALL ( 965 calls) g_psi : 0.20s CPU 0.16s WALL ( 679 calls) cdiaghg : 85.38s CPU 85.68s WALL ( 952 calls) cegterg:over : 11.68s CPU 11.68s WALL ( 679 calls) cegterg:upda : 6.54s CPU 6.62s WALL ( 679 calls) cegterg:last : 3.21s CPU 3.23s WALL ( 273 calls) cdiaghg:chol : 3.34s CPU 3.43s WALL ( 952 calls) cdiaghg:inve : 2.85s CPU 2.87s WALL ( 952 calls) cdiaghg:para : 6.17s CPU 6.15s WALL ( 1904 calls) Called by h_psi: h_psi:vloc : 193.21s CPU 136.50s WALL ( 965 calls) h_psi:vnl : 61.42s CPU 48.65s WALL ( 965 calls) add_vuspsi : 31.66s CPU 25.75s WALL ( 965 calls) General routines calbec : 51.22s CPU 33.85s WALL ( 1238 calls) fft : 2.08s CPU 1.08s WALL ( 666 calls) ffts : 0.29s CPU 0.14s WALL ( 172 calls) fftw : 243.21s CPU 161.90s WALL ( 652700 calls) interpolate : 0.55s CPU 0.28s WALL ( 172 calls) Parallel routines fft_scatter : 201.10s CPU 137.15s WALL ( 653538 calls) PWSCF : 9m24.52s CPU 7m 6.75s WALL This run was terminated on: 4:11:39 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=