Program PWSCF v.5.4.0 starts on 22Mar2017 at 4:10:49 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 1781 1203 178 Max 47 36 11 1786 1227 182 Sum 3355 2587 733 128421 87555 12939 bravais-lattice index = 14 lattice parameter (alat) = 14.3111 a.u. unit-cell volume = 2072.5496 (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)= 14.311110 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: 128421 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 87555 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 314, 202) NL pseudopotentials 1.63 Mb ( 157, 680) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1786) G-vector shells 0.01 Mb ( 668) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.87 Mb ( 314, 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 12.1 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 31.8 secs total energy = -1390.47594587 Ry Harris-Foulkes estimate = -1394.43940541 Ry estimated scf accuracy < 4.56839846 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 5.1 total cpu time spent up to now is 66.9 secs total energy = -1386.39370396 Ry Harris-Foulkes estimate = -1412.51267391 Ry estimated scf accuracy < 136.54650258 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 4.2 total cpu time spent up to now is 98.3 secs total energy = -1394.16794329 Ry Harris-Foulkes estimate = -1394.95470716 Ry estimated scf accuracy < 3.51778465 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 1.2 total cpu time spent up to now is 113.5 secs total energy = -1394.24041233 Ry Harris-Foulkes estimate = -1394.39762821 Ry estimated scf accuracy < 1.16181095 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-04, avg # of iterations = 2.0 total cpu time spent up to now is 129.9 secs total energy = -1394.15554935 Ry Harris-Foulkes estimate = -1394.45520443 Ry estimated scf accuracy < 8.44033045 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-04, avg # of iterations = 1.0 total cpu time spent up to now is 144.6 secs total energy = -1394.31426508 Ry Harris-Foulkes estimate = -1394.33894215 Ry estimated scf accuracy < 0.40528439 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 1.2 total cpu time spent up to now is 159.7 secs total energy = -1394.32056487 Ry Harris-Foulkes estimate = -1394.33627937 Ry estimated scf accuracy < 0.07329609 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-05, avg # of iterations = 2.6 total cpu time spent up to now is 176.8 secs total energy = -1394.32883486 Ry Harris-Foulkes estimate = -1394.33463982 Ry estimated scf accuracy < 0.02612858 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 2.5 total cpu time spent up to now is 194.1 secs total energy = -1394.33206257 Ry Harris-Foulkes estimate = -1394.33318542 Ry estimated scf accuracy < 0.01383177 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 1.5 total cpu time spent up to now is 209.6 secs total energy = -1394.33088314 Ry Harris-Foulkes estimate = -1394.33296003 Ry estimated scf accuracy < 0.01154993 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-06, avg # of iterations = 1.2 total cpu time spent up to now is 224.5 secs total energy = -1394.33205272 Ry Harris-Foulkes estimate = -1394.33223662 Ry estimated scf accuracy < 0.00122478 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-07, avg # of iterations = 5.9 total cpu time spent up to now is 247.5 secs total energy = -1394.33217463 Ry Harris-Foulkes estimate = -1394.33219173 Ry estimated scf accuracy < 0.00003700 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 3.1 total cpu time spent up to now is 271.5 secs total energy = -1394.33218656 Ry Harris-Foulkes estimate = -1394.33219944 Ry estimated scf accuracy < 0.00005739 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 290.1 secs total energy = -1394.33219096 Ry Harris-Foulkes estimate = -1394.33219633 Ry estimated scf accuracy < 0.00002387 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 307.1 secs total energy = -1394.33219248 Ry Harris-Foulkes estimate = -1394.33219427 Ry estimated scf accuracy < 0.00001771 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 322.1 secs total energy = -1394.33219206 Ry Harris-Foulkes estimate = -1394.33219544 Ry estimated scf accuracy < 0.00011732 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 336.3 secs total energy = -1394.33219374 Ry Harris-Foulkes estimate = -1394.33219385 Ry estimated scf accuracy < 0.00000049 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-10, avg # of iterations = 2.3 total cpu time spent up to now is 353.7 secs total energy = -1394.33219380 Ry Harris-Foulkes estimate = -1394.33219385 Ry estimated scf accuracy < 0.00000019 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 370.1 secs total energy = -1394.33219382 Ry Harris-Foulkes estimate = -1394.33219383 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 389.0 secs total energy = -1394.33219383 Ry Harris-Foulkes estimate = -1394.33219383 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-12, avg # of iterations = 2.0 total cpu time spent up to now is 405.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10969 PWs) bands (ev): -6.1812 -6.1812 -5.2858 -5.2858 -4.8602 -4.8602 -4.8602 -4.8602 -4.8601 -4.8601 -4.5446 -4.5446 -4.5446 -4.5446 -2.9365 -2.9365 1.5695 1.5695 1.5766 1.5766 1.5766 1.5766 2.3271 2.3271 2.8784 2.8784 2.8785 2.8785 2.8879 2.8879 3.5046 3.5046 3.5047 3.5047 3.5084 3.5084 3.9521 3.9521 3.9521 3.9521 3.9678 3.9678 4.2891 4.2891 4.2891 4.2891 4.2945 4.2945 4.3341 4.3341 4.3341 4.3341 4.7965 4.7965 4.7965 4.7965 4.8266 4.8266 5.4558 5.4558 5.4558 5.4558 5.4940 5.4940 5.8202 5.8202 5.8202 5.8202 5.9903 5.9903 5.9903 5.9903 6.0262 6.0262 6.0286 6.0286 6.0613 6.0613 6.0613 6.0613 6.2186 6.2186 6.2186 6.2186 6.2227 6.2227 6.3083 6.3083 6.3083 6.3083 6.3372 6.3372 6.3930 6.3930 6.4176 6.4176 6.4176 6.4176 6.4852 6.4852 6.4852 6.4852 6.5856 6.5856 6.5960 6.5960 6.6213 6.6213 6.6213 6.6213 6.7936 6.7936 6.7936 6.7936 6.8582 6.8582 6.8878 6.8878 6.9519 6.9519 6.9519 6.9519 7.3758 7.3758 7.3758 7.3758 7.4284 7.4284 7.4285 7.4285 7.4789 7.4789 7.4789 7.4789 7.4867 7.4867 7.4878 7.4878 8.4372 8.4372 8.4765 8.4765 8.4765 8.4765 8.5265 8.5265 8.6050 8.6050 8.6050 8.6050 8.7067 8.7067 8.7592 8.7592 8.7914 8.7914 8.7914 8.7914 8.7951 8.7951 8.7951 8.7951 9.7333 9.7333 9.7333 9.7333 9.7926 9.7926 9.7926 9.7926 9.8443 9.8443 10.0501 10.0501 10.0501 10.0501 10.1123 10.1123 10.1385 10.1385 10.6847 10.6847 10.6847 10.6847 10.7054 10.7054 11.8222 11.8222 11.8318 11.8318 11.8318 11.8318 12.3295 12.3295 12.5955 12.5955 12.6049 12.6049 12.6049 12.6049 13.4607 13.4607 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 ( 10930 PWs) bands (ev): -6.1192 -6.1192 -5.2819 -5.2819 -4.9610 -4.9610 -4.8234 -4.8227 -4.8227 -4.8222 -4.5958 -4.5951 -4.5951 -4.5945 -2.9604 -2.9604 1.7127 1.7127 1.7174 1.7181 1.8157 1.8157 2.4894 2.4894 2.9828 2.9828 3.0237 3.0248 3.0312 3.0312 3.2481 3.2481 3.5092 3.5111 3.5129 3.5129 3.7916 3.7929 3.7984 3.7984 3.9585 3.9585 4.0381 4.0381 4.2445 4.2488 4.2494 4.2494 4.2797 4.2801 4.2809 4.2809 4.6312 4.6392 4.6550 4.6550 4.7938 4.7938 5.3569 5.3569 5.4174 5.4305 5.4537 5.4537 5.8103 5.8205 5.8205 5.8383 5.9305 5.9305 5.9597 6.0063 6.0187 6.0187 6.0705 6.0705 6.0946 6.1089 6.1523 6.1523 6.1700 6.1888 6.1888 6.2126 6.2513 6.2513 6.2552 6.2829 6.2829 6.3101 6.3212 6.3212 6.3659 6.3983 6.3983 6.4080 6.4305 6.4305 6.4806 6.4806 6.4861 6.4948 6.5701 6.5701 6.6045 6.6491 6.6491 6.6585 6.7482 6.7482 6.8470 6.8470 6.8612 6.8995 6.8995 6.9579 6.9657 6.9657 6.9800 7.0081 7.0215 7.0215 7.3129 7.3129 7.3234 7.3589 7.3895 7.4045 7.4045 7.4362 7.4362 7.4450 7.4950 7.4950 7.5136 7.5476 7.5784 7.5784 8.2409 8.2409 8.3362 8.3362 8.3733 8.3943 8.4052 8.4052 8.5137 8.5210 8.5210 8.5238 8.7002 8.7002 8.7048 8.7270 8.8119 8.8119 8.8752 8.8752 8.9473 8.9473 8.9723 8.9816 9.4893 9.4893 9.5201 9.5382 9.5382 9.5639 9.6916 9.7023 9.7215 9.7215 9.9025 9.9025 9.9250 9.9335 9.9668 9.9668 9.9962 9.9962 10.5773 10.6019 10.6192 10.6192 11.0273 11.0273 11.9323 11.9323 12.4251 12.4251 12.4301 12.4303 12.8582 12.8582 12.9827 12.9827 12.9992 12.9992 12.9999 13.0006 13.8761 13.8762 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 0.9320 0.9320 0.5881 0.2744 0.2744 0.0539 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 ( 10958 PWs) bands (ev): -6.0463 -6.0463 -5.2734 -5.2734 -5.0766 -5.0766 -4.7498 -4.7498 -4.7497 -4.7497 -4.6812 -4.6812 -4.6812 -4.6812 -2.9834 -2.9834 1.8833 1.8833 1.8887 1.8887 2.3476 2.3476 2.4077 2.4077 2.9546 2.9546 3.1829 3.1829 3.2153 3.2153 3.2227 3.2227 3.5021 3.5021 3.5065 3.5065 3.6076 3.6076 3.6110 3.6110 3.6904 3.6904 3.9593 3.9593 4.1257 4.1257 4.1311 4.1311 4.2340 4.2340 4.2431 4.2431 4.5010 4.5010 4.5213 4.5213 4.7795 4.7795 5.2426 5.2426 5.3976 5.3976 5.4242 5.4242 5.8330 5.8330 5.8379 5.8379 5.9492 5.9492 6.0048 6.0048 6.0465 6.0465 6.0951 6.0951 6.0980 6.0980 6.1181 6.1181 6.1830 6.1830 6.1861 6.1861 6.2068 6.2068 6.2236 6.2236 6.2423 6.2423 6.3306 6.3306 6.3665 6.3665 6.4123 6.4123 6.4138 6.4138 6.4750 6.4750 6.4862 6.4862 6.5803 6.5803 6.6425 6.6425 6.6625 6.6625 6.9031 6.9031 6.9879 6.9879 7.0119 7.0119 7.0709 7.0709 7.1052 7.1052 7.1099 7.1099 7.1275 7.1275 7.2666 7.2666 7.2923 7.2923 7.3012 7.3012 7.3512 7.3512 7.3582 7.3582 7.5158 7.5158 7.6518 7.6518 7.6912 7.6912 7.7574 7.7574 8.2660 8.2660 8.2859 8.2859 8.3557 8.3557 8.4178 8.4178 8.4349 8.4349 8.7136 8.7136 8.7194 8.7194 8.8819 8.8819 8.9750 8.9750 9.0235 9.0235 9.0858 9.0858 9.3705 9.3705 9.4351 9.4351 9.4471 9.4471 9.5208 9.5208 9.5219 9.5219 9.7206 9.7206 9.7434 9.7434 9.9015 9.9015 9.9400 9.9400 10.4743 10.4743 10.5255 10.5255 11.3117 11.3117 12.0220 12.0220 12.7679 12.7679 12.7730 12.7730 13.2576 13.2576 13.3548 13.3548 13.4715 13.4715 13.4742 13.4742 14.6780 14.6781 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 0.9986 0.9986 0.9967 0.9967 0.5753 0.5753 0.5560 0.5560 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 0.2887-0.1021 ( 10930 PWs) bands (ev): -6.1192 -6.1192 -5.2819 -5.2819 -4.9610 -4.9610 -4.8234 -4.8227 -4.8227 -4.8222 -4.5958 -4.5951 -4.5951 -4.5945 -2.9604 -2.9604 1.7127 1.7127 1.7174 1.7181 1.8157 1.8157 2.4894 2.4894 2.9828 2.9828 3.0237 3.0248 3.0312 3.0312 3.2481 3.2481 3.5092 3.5111 3.5129 3.5129 3.7916 3.7929 3.7984 3.7984 3.9585 3.9585 4.0381 4.0381 4.2445 4.2488 4.2494 4.2494 4.2797 4.2801 4.2809 4.2809 4.6313 4.6392 4.6551 4.6551 4.7938 4.7938 5.3570 5.3570 5.4174 5.4305 5.4537 5.4537 5.8103 5.8205 5.8205 5.8383 5.9305 5.9305 5.9597 6.0063 6.0186 6.0186 6.0705 6.0705 6.0946 6.1089 6.1523 6.1523 6.1700 6.1888 6.1888 6.2126 6.2513 6.2513 6.2552 6.2829 6.2829 6.3101 6.3212 6.3212 6.3659 6.3983 6.3983 6.4079 6.4305 6.4305 6.4806 6.4806 6.4861 6.4948 6.5701 6.5701 6.6045 6.6491 6.6491 6.6585 6.7482 6.7482 6.8470 6.8470 6.8612 6.8995 6.8995 6.9579 6.9656 6.9657 6.9800 7.0081 7.0215 7.0215 7.3129 7.3129 7.3234 7.3589 7.3895 7.4044 7.4044 7.4362 7.4362 7.4450 7.4950 7.4950 7.5137 7.5477 7.5785 7.5785 8.2409 8.2409 8.3362 8.3362 8.3733 8.3943 8.4052 8.4052 8.5137 8.5210 8.5210 8.5238 8.7002 8.7002 8.7048 8.7270 8.8119 8.8119 8.8752 8.8752 8.9473 8.9473 8.9723 8.9816 9.4893 9.4893 9.5201 9.5382 9.5382 9.5639 9.6916 9.7023 9.7215 9.7215 9.9025 9.9025 9.9250 9.9335 9.9668 9.9668 9.9962 9.9962 10.5773 10.6019 10.6192 10.6192 11.0273 11.0273 11.9323 11.9323 12.4251 12.4251 12.4301 12.4303 12.8582 12.8582 12.9827 12.9827 12.9992 12.9992 12.9999 13.0006 13.8760 13.8761 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 0.9320 0.9320 0.5881 0.2744 0.2744 0.0539 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): -6.0987 -6.0987 -5.2792 -5.2792 -4.8754 -4.8754 -4.8752 -4.8752 -4.8728 -4.8728 -4.6761 -4.6761 -4.5415 -4.5415 -2.9676 -2.9676 1.8024 1.8024 1.8095 1.8095 1.8331 1.8331 2.5593 2.5593 3.0320 3.0320 3.0538 3.0538 3.0640 3.0640 3.2120 3.2120 3.4568 3.4568 3.4579 3.4579 3.7690 3.7690 3.7755 3.7755 3.9439 3.9439 4.1034 4.1034 4.1348 4.1348 4.1872 4.1872 4.1935 4.1935 4.3324 4.3324 4.5928 4.5928 4.6031 4.6031 4.7716 4.7716 5.3853 5.3854 5.3952 5.3952 5.4373 5.4373 5.8088 5.8088 5.8260 5.8260 5.9456 5.9456 5.9771 5.9771 5.9833 5.9833 6.0746 6.0746 6.1175 6.1175 6.1609 6.1609 6.1735 6.1735 6.2025 6.2025 6.2392 6.2392 6.2588 6.2589 6.2881 6.2881 6.3437 6.3437 6.3708 6.3708 6.3944 6.3944 6.4118 6.4118 6.4798 6.4798 6.5143 6.5143 6.5753 6.5753 6.6292 6.6292 6.6597 6.6597 6.7985 6.7985 6.8402 6.8402 6.8672 6.8672 6.9486 6.9486 6.9744 6.9745 7.0083 7.0083 7.0808 7.0808 7.2619 7.2619 7.3241 7.3241 7.3303 7.3303 7.3702 7.3702 7.4929 7.4929 7.5653 7.5654 7.5848 7.5848 7.6075 7.6075 8.2464 8.2464 8.2699 8.2699 8.4148 8.4148 8.4662 8.4662 8.4917 8.4917 8.5322 8.5322 8.5675 8.5675 8.6288 8.6288 8.6545 8.6545 8.9895 8.9895 9.0271 9.0271 9.0674 9.0674 9.2753 9.2753 9.4373 9.4373 9.6038 9.6038 9.6452 9.6452 9.7464 9.7464 9.8187 9.8187 9.8546 9.8546 9.9843 9.9843 10.0460 10.0460 10.4072 10.4072 10.4392 10.4392 11.4195 11.4195 12.3239 12.3239 12.5748 12.5748 12.5773 12.5773 12.7595 12.7595 13.1232 13.1232 13.2877 13.2877 13.2954 13.2954 13.5809 13.5809 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 0.9984 0.9984 0.0030 0.0030 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 = 0.0000 0.2887-0.7144 ( 10917 PWs) bands (ev): -6.0260 -6.0259 -5.2516 -5.2508 -5.0431 -5.0431 -4.8419 -4.8414 -4.8095 -4.8094 -4.7205 -4.7201 -4.5884 -4.5878 -2.9899 -2.9894 2.0065 2.0070 2.0408 2.0408 2.2599 2.2600 2.6164 2.6165 2.9272 2.9287 3.0367 3.0369 3.1684 3.1714 3.2624 3.2686 3.4417 3.4418 3.4563 3.4596 3.6480 3.6482 3.6505 3.6527 3.8072 3.8074 3.9365 3.9458 3.9867 3.9873 4.0441 4.0459 4.2064 4.2097 4.3029 4.3062 4.3832 4.3907 4.4645 4.4658 4.7492 4.7573 5.2957 5.3135 5.3733 5.3760 5.4022 5.4110 5.8160 5.8256 5.8328 5.8398 5.9087 5.9518 6.0073 6.0172 6.0470 6.0481 6.0623 6.0697 6.0960 6.1048 6.1096 6.1308 6.1484 6.1616 6.1638 6.1760 6.2025 6.2155 6.2294 6.2295 6.2513 6.2923 6.3110 6.3390 6.3478 6.3634 6.3704 6.4017 6.4038 6.4285 6.4699 6.5036 6.5283 6.5491 6.5994 6.6016 6.6379 6.6825 6.7513 6.7948 6.8531 6.8569 6.9083 6.9152 6.9485 6.9747 6.9966 7.0056 7.0402 7.0453 7.1129 7.1179 7.1596 7.1715 7.2102 7.2675 7.2908 7.3047 7.3467 7.3933 7.4209 7.4449 7.4972 7.5162 7.5323 7.5569 7.5651 7.5902 7.6792 7.6819 7.9556 7.9609 8.2142 8.2180 8.2904 8.3010 8.3135 8.3261 8.3748 8.3769 8.4013 8.4204 8.5813 8.5922 8.6570 8.6583 8.6956 8.7194 8.8842 8.9148 9.0903 9.1027 9.2029 9.2103 9.2638 9.2645 9.4279 9.4330 9.4948 9.5002 9.5168 9.5300 9.5832 9.5905 9.6373 9.6466 9.6842 9.6922 9.8145 9.8190 9.8608 9.8690 10.1721 10.2076 10.3554 10.3704 11.9626 11.9640 12.5833 12.5912 12.8967 12.8987 13.2425 13.2528 13.3054 13.3088 13.6930 13.6961 13.8996 13.9034 13.9772 13.9794 14.0442 14.0490 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 0.9992 0.9988 0.9019 0.8603 0.6462 0.4081 0.0136 0.0080 0.0003 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 ( 10897 PWs) bands (ev): -6.0502 -6.0501 -5.2580 -5.2574 -5.0389 -5.0388 -4.8668 -4.8666 -4.7509 -4.7509 -4.6800 -4.6799 -4.6151 -4.6143 -2.9829 -2.9824 1.8839 1.8847 1.9952 1.9966 2.0748 2.0758 2.6871 2.6881 2.8887 2.8897 3.0704 3.0733 3.1874 3.1968 3.2264 3.2297 3.4814 3.4817 3.4861 3.4938 3.6064 3.6073 3.6125 3.6129 3.8670 3.8675 3.9415 3.9530 4.0935 4.0938 4.1194 4.1229 4.2579 4.2638 4.3104 4.3120 4.3995 4.4015 4.5149 4.5215 4.7601 4.7701 5.3046 5.3312 5.3654 5.3792 5.4158 5.4277 5.8159 5.8256 5.8274 5.8476 5.8962 5.9613 6.0134 6.0143 6.0259 6.0343 6.0745 6.0753 6.0884 6.0949 6.1271 6.1318 6.1515 6.1572 6.1792 6.1844 6.1934 6.2124 6.2393 6.2534 6.2679 6.2956 6.3226 6.3389 6.3638 6.3850 6.3853 6.4040 6.4160 6.4429 6.4673 6.4791 6.5394 6.5515 6.5708 6.5856 6.6694 6.6704 6.7641 6.7930 6.8302 6.8468 6.8474 6.9230 6.9392 6.9463 6.9760 6.9849 7.0245 7.0278 7.0502 7.0708 7.0986 7.1004 7.2399 7.2677 7.3217 7.3615 7.3801 7.4168 7.4419 7.4656 7.4895 7.5025 7.5067 7.5177 7.5394 7.5536 7.5651 7.6359 8.0517 8.0658 8.2465 8.2526 8.2648 8.3015 8.3481 8.3819 8.3857 8.3977 8.4104 8.4188 8.6253 8.6255 8.6283 8.6724 8.7862 8.7978 8.8556 8.8653 9.0510 9.0735 9.2419 9.2489 9.3337 9.3424 9.3799 9.3881 9.4920 9.5077 9.5687 9.5760 9.6095 9.6168 9.6746 9.6882 9.7053 9.7331 9.8371 9.8503 9.8890 9.8986 10.1553 10.1703 10.5324 10.5511 11.7000 11.7017 12.4847 12.4878 12.5924 12.5997 13.2039 13.2130 13.3221 13.3300 13.4607 13.4646 13.4718 13.4751 13.8473 13.8497 14.0743 14.0811 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 0.9187 0.7806 0.0386 0.0229 0.0020 0.0012 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 ( 10958 PWs) bands (ev): -6.0463 -6.0463 -5.2734 -5.2734 -5.0766 -5.0766 -4.7498 -4.7498 -4.7497 -4.7497 -4.6812 -4.6812 -4.6812 -4.6812 -2.9834 -2.9834 1.8833 1.8833 1.8887 1.8887 2.3476 2.3476 2.4077 2.4077 2.9546 2.9546 3.1829 3.1829 3.2153 3.2153 3.2227 3.2227 3.5021 3.5021 3.5065 3.5065 3.6076 3.6076 3.6110 3.6110 3.6904 3.6904 3.9593 3.9593 4.1257 4.1257 4.1311 4.1311 4.2340 4.2340 4.2430 4.2430 4.5010 4.5010 4.5213 4.5213 4.7795 4.7795 5.2426 5.2426 5.3976 5.3976 5.4242 5.4242 5.8330 5.8330 5.8379 5.8379 5.9492 5.9492 6.0047 6.0047 6.0465 6.0465 6.0951 6.0951 6.0980 6.0980 6.1181 6.1181 6.1830 6.1830 6.1861 6.1861 6.2068 6.2068 6.2236 6.2236 6.2423 6.2423 6.3306 6.3306 6.3665 6.3665 6.4123 6.4123 6.4139 6.4139 6.4750 6.4750 6.4862 6.4862 6.5802 6.5802 6.6425 6.6425 6.6624 6.6624 6.9031 6.9031 6.9879 6.9879 7.0119 7.0119 7.0709 7.0709 7.1052 7.1052 7.1099 7.1099 7.1275 7.1275 7.2666 7.2666 7.2923 7.2923 7.3012 7.3012 7.3511 7.3511 7.3582 7.3582 7.5158 7.5158 7.6519 7.6519 7.6913 7.6913 7.7574 7.7574 8.2660 8.2660 8.2859 8.2859 8.3557 8.3557 8.4178 8.4178 8.4349 8.4349 8.7136 8.7136 8.7194 8.7194 8.8819 8.8819 8.9750 8.9750 9.0235 9.0235 9.0858 9.0858 9.3705 9.3705 9.4351 9.4351 9.4471 9.4471 9.5208 9.5208 9.5219 9.5219 9.7206 9.7206 9.7434 9.7434 9.9015 9.9015 9.9400 9.9400 10.4743 10.4743 10.5255 10.5255 11.3117 11.3117 12.0220 12.0220 12.7679 12.7679 12.7730 12.7730 13.2576 13.2576 13.3548 13.3548 13.4715 13.4715 13.4742 13.4742 14.6780 14.6782 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 0.9986 0.9986 0.9967 0.9967 0.5753 0.5753 0.5559 0.5559 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 0.5103 ( 10917 PWs) bands (ev): -6.0260 -6.0259 -5.2516 -5.2508 -5.0431 -5.0431 -4.8419 -4.8414 -4.8095 -4.8094 -4.7205 -4.7201 -4.5884 -4.5878 -2.9899 -2.9894 2.0065 2.0070 2.0408 2.0408 2.2599 2.2600 2.6164 2.6165 2.9272 2.9287 3.0368 3.0369 3.1684 3.1714 3.2624 3.2686 3.4417 3.4418 3.4563 3.4595 3.6480 3.6482 3.6505 3.6527 3.8072 3.8074 3.9365 3.9458 3.9867 3.9873 4.0441 4.0459 4.2064 4.2098 4.3029 4.3061 4.3832 4.3907 4.4645 4.4658 4.7492 4.7573 5.2958 5.3135 5.3733 5.3760 5.4022 5.4109 5.8160 5.8256 5.8328 5.8398 5.9088 5.9518 6.0073 6.0172 6.0470 6.0481 6.0623 6.0697 6.0960 6.1048 6.1096 6.1308 6.1484 6.1616 6.1638 6.1760 6.2025 6.2155 6.2294 6.2295 6.2513 6.2923 6.3110 6.3390 6.3478 6.3634 6.3704 6.4017 6.4038 6.4285 6.4699 6.5036 6.5284 6.5491 6.5994 6.6016 6.6379 6.6825 6.7513 6.7948 6.8531 6.8569 6.9083 6.9152 6.9485 6.9747 6.9966 7.0056 7.0402 7.0453 7.1129 7.1179 7.1596 7.1715 7.2102 7.2675 7.2908 7.3047 7.3466 7.3933 7.4210 7.4449 7.4972 7.5162 7.5323 7.5569 7.5651 7.5902 7.6792 7.6820 7.9556 7.9609 8.2142 8.2180 8.2904 8.3010 8.3134 8.3261 8.3748 8.3769 8.4013 8.4204 8.5813 8.5922 8.6570 8.6583 8.6956 8.7194 8.8842 8.9148 9.0903 9.1027 9.2029 9.2103 9.2638 9.2645 9.4279 9.4330 9.4948 9.5002 9.5168 9.5300 9.5832 9.5905 9.6373 9.6466 9.6842 9.6922 9.8145 9.8190 9.8608 9.8690 10.1721 10.2076 10.3554 10.3704 11.9626 11.9640 12.5833 12.5912 12.8967 12.8987 13.2425 13.2528 13.3054 13.3088 13.6930 13.6961 13.8996 13.9034 13.9772 13.9794 14.0442 14.0490 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 0.9992 0.9988 0.9019 0.8603 0.6463 0.4081 0.0137 0.0080 0.0003 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 ( 10918 PWs) bands (ev): -6.0023 -6.0023 -5.2619 -5.2619 -4.8902 -4.8902 -4.8901 -4.8901 -4.8641 -4.8641 -4.8540 -4.8540 -4.5383 -4.5383 -2.9963 -2.9963 2.1651 2.1651 2.1779 2.1779 2.3922 2.3922 2.5610 2.5610 2.9177 2.9177 2.9739 2.9739 2.9887 2.9887 3.2886 3.2886 3.5665 3.5665 3.5688 3.5688 3.6674 3.6674 3.6675 3.6675 3.8091 3.8091 3.8748 3.8748 3.9299 3.9299 3.9715 3.9715 3.9718 3.9718 4.3312 4.3312 4.3989 4.3989 4.4014 4.4014 4.7362 4.7362 5.3417 5.3417 5.3467 5.3467 5.3948 5.3948 5.8156 5.8156 5.8178 5.8178 5.9431 5.9431 6.0012 6.0012 6.0531 6.0531 6.0667 6.0667 6.1105 6.1105 6.1243 6.1243 6.1613 6.1613 6.1822 6.1822 6.2064 6.2064 6.2475 6.2475 6.2528 6.2528 6.3118 6.3118 6.3590 6.3590 6.3768 6.3768 6.3974 6.3974 6.5111 6.5111 6.5408 6.5408 6.5922 6.5922 6.5996 6.5996 6.6149 6.6149 6.8225 6.8225 6.8780 6.8780 7.0205 7.0205 7.0366 7.0366 7.0834 7.0834 7.0855 7.0855 7.2354 7.2354 7.2480 7.2480 7.2643 7.2643 7.3400 7.3400 7.5196 7.5196 7.5774 7.5774 7.6122 7.6122 7.6761 7.6761 7.7857 7.7857 7.8770 7.8770 8.1312 8.1312 8.2455 8.2455 8.2869 8.2869 8.3114 8.3114 8.5152 8.5152 8.5310 8.5310 8.5414 8.5414 8.7210 8.7210 8.7951 8.7951 9.0539 9.0539 9.2175 9.2175 9.2344 9.2344 9.4272 9.4272 9.4456 9.4456 9.5595 9.5595 9.6827 9.6827 9.7171 9.7171 9.7184 9.7184 9.7639 9.7639 9.9512 9.9512 10.1322 10.1322 10.1423 10.1423 12.3240 12.3240 12.4931 12.4931 13.0433 13.0433 13.3558 13.3558 13.3563 13.3563 13.5502 13.5502 14.0294 14.0294 14.2470 14.2470 14.6947 14.6948 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 0.9992 0.9992 0.9971 0.9971 0.0733 0.0733 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 ( 10917 PWs) bands (ev): -6.0260 -6.0259 -5.2516 -5.2508 -5.0431 -5.0431 -4.8419 -4.8414 -4.8095 -4.8094 -4.7205 -4.7201 -4.5884 -4.5878 -2.9899 -2.9894 2.0065 2.0070 2.0408 2.0408 2.2599 2.2600 2.6164 2.6165 2.9272 2.9287 3.0368 3.0369 3.1684 3.1714 3.2624 3.2686 3.4417 3.4418 3.4563 3.4595 3.6480 3.6482 3.6505 3.6527 3.8072 3.8074 3.9365 3.9458 3.9867 3.9873 4.0441 4.0459 4.2064 4.2098 4.3029 4.3062 4.3832 4.3907 4.4645 4.4658 4.7492 4.7573 5.2958 5.3135 5.3733 5.3760 5.4022 5.4109 5.8160 5.8256 5.8328 5.8398 5.9087 5.9518 6.0073 6.0172 6.0470 6.0481 6.0623 6.0697 6.0960 6.1048 6.1096 6.1308 6.1484 6.1616 6.1638 6.1760 6.2025 6.2155 6.2294 6.2295 6.2513 6.2923 6.3110 6.3390 6.3478 6.3634 6.3705 6.4017 6.4038 6.4285 6.4699 6.5036 6.5283 6.5491 6.5994 6.6016 6.6379 6.6825 6.7513 6.7948 6.8531 6.8569 6.9083 6.9152 6.9485 6.9747 6.9966 7.0056 7.0402 7.0453 7.1129 7.1179 7.1596 7.1716 7.2102 7.2675 7.2908 7.3047 7.3466 7.3933 7.4209 7.4449 7.4972 7.5162 7.5323 7.5569 7.5651 7.5902 7.6792 7.6820 7.9556 7.9609 8.2142 8.2180 8.2904 8.3010 8.3135 8.3261 8.3748 8.3769 8.4013 8.4204 8.5813 8.5922 8.6570 8.6583 8.6956 8.7194 8.8842 8.9148 9.0903 9.1027 9.2029 9.2103 9.2638 9.2645 9.4279 9.4330 9.4948 9.5002 9.5168 9.5300 9.5832 9.5905 9.6373 9.6466 9.6842 9.6922 9.8145 9.8190 9.8608 9.8690 10.1721 10.2076 10.3554 10.3704 11.9626 11.9640 12.5833 12.5912 12.8967 12.8987 13.2425 13.2528 13.3054 13.3088 13.6930 13.6961 13.8996 13.9034 13.9772 13.9794 14.0442 14.0490 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 0.9992 0.9988 0.9019 0.8603 0.6462 0.4080 0.0137 0.0080 0.0003 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 ( 10897 PWs) bands (ev): -6.0502 -6.0501 -5.2580 -5.2574 -5.0389 -5.0388 -4.8668 -4.8666 -4.7509 -4.7509 -4.6800 -4.6799 -4.6151 -4.6143 -2.9829 -2.9824 1.8839 1.8847 1.9952 1.9966 2.0748 2.0758 2.6871 2.6881 2.8887 2.8897 3.0704 3.0733 3.1874 3.1968 3.2263 3.2297 3.4814 3.4817 3.4861 3.4938 3.6064 3.6073 3.6125 3.6129 3.8670 3.8675 3.9415 3.9530 4.0935 4.0938 4.1194 4.1229 4.2579 4.2638 4.3104 4.3120 4.3995 4.4015 4.5149 4.5215 4.7601 4.7701 5.3046 5.3312 5.3654 5.3792 5.4158 5.4277 5.8159 5.8256 5.8274 5.8476 5.8962 5.9613 6.0134 6.0143 6.0259 6.0343 6.0745 6.0753 6.0884 6.0949 6.1271 6.1317 6.1515 6.1572 6.1792 6.1844 6.1934 6.2124 6.2393 6.2534 6.2679 6.2956 6.3226 6.3389 6.3638 6.3850 6.3853 6.4040 6.4160 6.4429 6.4673 6.4791 6.5394 6.5515 6.5708 6.5856 6.6694 6.6703 6.7641 6.7930 6.8302 6.8467 6.8474 6.9230 6.9392 6.9463 6.9760 6.9849 7.0245 7.0278 7.0502 7.0708 7.0986 7.1003 7.2399 7.2677 7.3217 7.3615 7.3801 7.4168 7.4419 7.4656 7.4895 7.5025 7.5067 7.5177 7.5394 7.5536 7.5651 7.6359 8.0517 8.0658 8.2465 8.2526 8.2648 8.3015 8.3481 8.3819 8.3856 8.3977 8.4104 8.4188 8.6253 8.6255 8.6283 8.6724 8.7862 8.7978 8.8556 8.8653 9.0510 9.0735 9.2419 9.2489 9.3337 9.3424 9.3799 9.3881 9.4920 9.5077 9.5687 9.5760 9.6095 9.6168 9.6746 9.6882 9.7053 9.7331 9.8371 9.8503 9.8890 9.8986 10.1553 10.1703 10.5324 10.5511 11.7000 11.7017 12.4847 12.4878 12.5924 12.5997 13.2039 13.2130 13.3221 13.3300 13.4607 13.4646 13.4718 13.4751 13.8473 13.8497 14.0743 14.0811 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 0.9187 0.7806 0.0386 0.0229 0.0020 0.0012 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 ( 10920 PWs) bands (ev): -6.0016 -6.0014 -5.2208 -5.2192 -5.0574 -5.0567 -4.9179 -4.9178 -4.8269 -4.8263 -4.6525 -4.6520 -4.6258 -4.6241 -2.9968 -2.9960 2.1682 2.1684 2.2657 2.2743 2.2749 2.2837 2.5715 2.5734 2.9385 2.9431 2.9617 2.9640 3.0143 3.0150 3.3500 3.3527 3.3612 3.3772 3.5865 3.5906 3.6561 3.6632 3.6909 3.6945 3.7636 3.7672 3.8708 3.8784 3.9313 3.9419 4.0069 4.0073 4.0585 4.0589 4.3116 4.3217 4.3665 4.3738 4.3931 4.3943 4.7344 4.7443 5.3052 5.3338 5.3444 5.3679 5.3757 5.4011 5.8136 5.8333 5.8384 5.8441 5.9011 5.9388 6.0087 6.0368 6.0522 6.0687 6.0717 6.0778 6.0837 6.1039 6.1090 6.1174 6.1310 6.1313 6.1405 6.1454 6.1687 6.1932 6.2307 6.2434 6.2524 6.2896 6.2915 6.3098 6.3590 6.3664 6.3711 6.3791 6.3992 6.4155 6.4468 6.5331 6.5486 6.5892 6.6030 6.6771 6.7494 6.7681 6.7723 6.7897 6.8459 6.8671 6.8775 6.8903 6.9706 7.0122 7.0169 7.0349 7.0465 7.0880 7.1177 7.1342 7.1394 7.1576 7.2223 7.2907 7.3536 7.3860 7.3865 7.3877 7.4132 7.4723 7.5093 7.5132 7.5135 7.5331 7.5481 7.5575 7.6231 7.6970 7.9903 8.0003 8.2095 8.2322 8.2683 8.2927 8.2933 8.3028 8.3180 8.3486 8.3505 8.3758 8.4196 8.4256 8.5998 8.6253 8.7340 8.7923 8.9562 8.9939 9.1072 9.1260 9.1561 9.1693 9.2198 9.2716 9.4068 9.4254 9.4520 9.4632 9.4927 9.5058 9.5133 9.5679 9.5801 9.5821 9.6571 9.6700 9.6725 9.7013 9.9183 9.9359 10.0657 10.1002 10.1750 10.2419 12.5396 12.5486 12.9614 12.9896 13.0093 13.0337 13.3416 13.3496 13.6826 13.6900 13.9999 14.0075 14.0258 14.0440 14.0673 14.0760 14.5456 14.5539 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 0.9998 0.9993 0.9953 0.9894 0.9144 0.8040 0.7026 0.0407 0.0171 0.0148 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 the Fermi energy is 9.5250 ev ! total energy = -1394.33219383 Ry Harris-Foulkes estimate = -1394.33219383 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -445.75304798 Ry hartree contribution = 412.05948730 Ry xc contribution = -521.55279366 Ry ewald contribution = -839.08411156 Ry smearing contrib. (-TS) = -0.00172793 Ry convergence has been achieved in 21 iterations Writing output data file FexCuSx2.save init_run : 12.98s CPU 8.70s WALL ( 1 calls) electrons : 534.05s CPU 393.67s WALL ( 1 calls) Called by init_run: wfcinit : 11.28s CPU 7.71s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 402.76s CPU 324.36s WALL ( 21 calls) sum_band : 113.44s CPU 59.23s WALL ( 21 calls) v_of_rho : 0.49s CPU 0.25s WALL ( 22 calls) v_h : 0.04s CPU 0.02s WALL ( 22 calls) v_xc : 0.46s CPU 0.23s WALL ( 22 calls) newd : 17.09s CPU 9.57s WALL ( 22 calls) mix_rho : 0.56s CPU 0.30s WALL ( 21 calls) Called by c_bands: init_us_2 : 1.13s CPU 0.57s WALL ( 559 calls) cegterg : 383.98s CPU 314.66s WALL ( 273 calls) Called by sum_band: sum_band:bec : 23.23s CPU 11.72s WALL ( 273 calls) addusdens : 3.08s CPU 1.89s WALL ( 21 calls) Called by *egterg: h_psi : 251.86s CPU 182.40s WALL ( 932 calls) s_psi : 32.24s CPU 30.35s WALL ( 932 calls) g_psi : 0.17s CPU 0.15s WALL ( 646 calls) cdiaghg : 79.08s CPU 79.43s WALL ( 919 calls) cegterg:over : 11.28s CPU 11.23s WALL ( 646 calls) cegterg:upda : 6.12s CPU 6.15s WALL ( 646 calls) cegterg:last : 3.16s CPU 3.15s WALL ( 273 calls) cdiaghg:chol : 2.93s CPU 3.02s WALL ( 919 calls) cdiaghg:inve : 2.48s CPU 2.55s WALL ( 919 calls) cdiaghg:para : 5.56s CPU 5.66s WALL ( 1838 calls) Called by h_psi: h_psi:vloc : 192.58s CPU 134.75s WALL ( 932 calls) h_psi:vnl : 58.99s CPU 47.44s WALL ( 932 calls) add_vuspsi : 30.30s CPU 25.05s WALL ( 932 calls) General routines calbec : 50.58s CPU 33.55s WALL ( 1205 calls) fft : 1.58s CPU 0.83s WALL ( 666 calls) ffts : 0.21s CPU 0.12s WALL ( 172 calls) fftw : 247.86s CPU 163.05s WALL ( 632348 calls) interpolate : 0.47s CPU 0.25s WALL ( 172 calls) Parallel routines fft_scatter : 206.58s CPU 139.07s WALL ( 633186 calls) PWSCF : 9m18.92s CPU 6m56.62s WALL This run was terminated on: 4:17:45 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=