Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:45:15 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), running on 72 processors 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 36 28 8 1228 830 124 Max 38 29 9 1231 847 128 Sum 2623 2053 583 88515 60375 9089 bravais-lattice index = 14 lattice parameter (alat) = 12.6475 a.u. unit-cell volume = 1430.5346 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 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)= 12.647493 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 88515 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 60375 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 214, 124) NL pseudopotentials 0.78 Mb ( 107, 476) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1229) G-vector shells 0.00 Mb ( 461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 214, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.80 Mb ( 476, 2, 124) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 103.99767, renormalised to 104.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 55.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 19.4 secs total energy = -689.29638359 Ry Harris-Foulkes estimate = -692.64698460 Ry estimated scf accuracy < 3.88578206 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 5.5 total cpu time spent up to now is 39.1 secs total energy = -679.89675893 Ry Harris-Foulkes estimate = -714.68355603 Ry estimated scf accuracy < 242.15832837 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 4.2 total cpu time spent up to now is 56.5 secs total energy = -692.44112246 Ry Harris-Foulkes estimate = -693.49380940 Ry estimated scf accuracy < 12.55667406 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 1.0 total cpu time spent up to now is 64.7 secs total energy = -692.50799017 Ry Harris-Foulkes estimate = -692.69905637 Ry estimated scf accuracy < 3.41044794 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 73.0 secs total energy = -692.52250837 Ry Harris-Foulkes estimate = -692.57459306 Ry estimated scf accuracy < 0.43453127 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 1.3 total cpu time spent up to now is 81.6 secs total energy = -692.55260737 Ry Harris-Foulkes estimate = -692.55952478 Ry estimated scf accuracy < 0.08229239 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-05, avg # of iterations = 2.9 total cpu time spent up to now is 91.3 secs total energy = -692.55824988 Ry Harris-Foulkes estimate = -692.56551482 Ry estimated scf accuracy < 0.07057550 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-05, avg # of iterations = 1.8 total cpu time spent up to now is 100.1 secs total energy = -692.56173362 Ry Harris-Foulkes estimate = -692.56311701 Ry estimated scf accuracy < 0.00849668 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-06, avg # of iterations = 3.2 total cpu time spent up to now is 111.1 secs total energy = -692.56321553 Ry Harris-Foulkes estimate = -692.56533514 Ry estimated scf accuracy < 0.04812183 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-06, avg # of iterations = 1.0 total cpu time spent up to now is 119.6 secs total energy = -692.56287857 Ry Harris-Foulkes estimate = -692.56389449 Ry estimated scf accuracy < 0.01155281 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-06, avg # of iterations = 1.1 total cpu time spent up to now is 128.1 secs total energy = -692.56350520 Ry Harris-Foulkes estimate = -692.56364127 Ry estimated scf accuracy < 0.00257062 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 1.0 total cpu time spent up to now is 136.5 secs total energy = -692.56356954 Ry Harris-Foulkes estimate = -692.56357594 Ry estimated scf accuracy < 0.00008442 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-08, avg # of iterations = 3.4 total cpu time spent up to now is 147.1 secs total energy = -692.56358203 Ry Harris-Foulkes estimate = -692.56358229 Ry estimated scf accuracy < 0.00000118 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 3.8 total cpu time spent up to now is 162.5 secs total energy = -692.56358287 Ry Harris-Foulkes estimate = -692.56358301 Ry estimated scf accuracy < 0.00000097 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-10, avg # of iterations = 1.0 total cpu time spent up to now is 171.0 secs total energy = -692.56358286 Ry Harris-Foulkes estimate = -692.56358292 Ry estimated scf accuracy < 0.00000019 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 3.0 total cpu time spent up to now is 182.6 secs total energy = -692.56358290 Ry Harris-Foulkes estimate = -692.56358290 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 2.1 total cpu time spent up to now is 192.0 secs total energy = -692.56358290 Ry Harris-Foulkes estimate = -692.56358290 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 1.1 total cpu time spent up to now is 200.3 secs total energy = -692.56358290 Ry Harris-Foulkes estimate = -692.56358290 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 1.0 total cpu time spent up to now is 208.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7631 PWs) bands (ev): -6.1373 -6.1373 -4.3032 -4.3032 -3.9451 -3.9451 -3.9419 -3.9419 -3.9419 -3.9419 -3.6542 -3.6542 -3.6503 -3.6503 -3.6503 -3.6503 1.8092 1.8092 2.3380 2.3380 2.3394 2.3394 2.3394 2.3394 2.8460 2.8460 3.2923 3.2923 3.2923 3.2923 4.8207 4.8207 4.8207 4.8207 5.0711 5.0711 5.0711 5.0711 5.0775 5.0775 5.3018 5.3018 5.3018 5.3018 5.3095 5.3095 5.5994 5.5994 5.5994 5.5994 5.6342 5.6342 6.5722 6.5722 6.5722 6.5722 6.6771 6.6771 6.7350 6.7350 6.7350 6.7350 6.9749 6.9749 7.0573 7.0573 7.0573 7.0573 7.1039 7.1039 7.3304 7.3304 7.3304 7.3304 7.3764 7.3764 7.4177 7.4177 7.4500 7.4500 7.4500 7.4500 7.4554 7.4554 7.5275 7.5275 7.5275 7.5275 8.0484 8.0484 8.0484 8.0484 8.2397 8.2397 8.2397 8.2397 8.2980 8.2980 8.6861 8.6861 8.6861 8.6861 10.5156 10.5156 10.5285 10.5285 10.5285 10.5285 10.5288 10.5288 10.5341 10.5341 10.5341 10.5341 10.9952 10.9952 11.0077 11.0077 11.0077 11.0077 11.1273 11.1273 11.1273 11.1273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 7543 PWs) bands (ev): -6.0134 -6.0134 -4.4542 -4.4542 -4.0646 -4.0646 -3.9320 -3.9320 -3.9291 -3.9291 -3.6809 -3.6809 -3.6790 -3.6790 -3.6458 -3.6458 2.0383 2.0383 2.4959 2.4959 2.4966 2.4966 2.6692 2.6692 2.9922 2.9922 3.4031 3.4031 3.4032 3.4032 4.7282 4.7282 4.7301 4.7301 4.9471 4.9471 5.0885 5.0885 5.0908 5.0908 5.2246 5.2246 5.2330 5.2330 5.2541 5.2541 5.3072 5.3072 5.5208 5.5208 5.5567 5.5567 6.1135 6.1135 6.1405 6.1405 6.6143 6.6143 6.8465 6.8465 6.9000 6.9000 6.9093 6.9093 7.0356 7.0356 7.0603 7.0603 7.0944 7.0944 7.2707 7.2707 7.2903 7.2903 7.3381 7.3381 7.3493 7.3493 7.4170 7.4170 7.4634 7.4634 7.5822 7.5822 7.5945 7.5945 7.6945 7.6945 8.1656 8.1656 8.2343 8.2343 8.2645 8.2645 8.2973 8.2973 8.4134 8.4134 8.7594 8.7594 8.7602 8.7602 10.0709 10.0709 10.1784 10.1784 10.1855 10.1855 10.3291 10.3291 10.4391 10.4391 10.4579 10.4579 10.5991 10.5991 10.8942 10.8942 10.9142 10.9142 11.0875 11.0875 11.1002 11.1002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 7540 PWs) bands (ev): -5.6983 -5.6983 -4.9146 -4.9146 -4.0869 -4.0869 -3.9034 -3.9034 -3.8985 -3.8985 -3.7351 -3.7351 -3.7349 -3.7349 -3.6931 -3.6931 2.5183 2.5183 2.8402 2.8402 2.8407 2.8407 3.0551 3.0551 3.5379 3.5379 3.6067 3.6067 3.6077 3.6077 4.4349 4.4349 4.4349 4.4349 4.5441 4.5441 5.0070 5.0070 5.0170 5.0170 5.0241 5.0241 5.1638 5.1638 5.1700 5.1700 5.1856 5.1856 5.3271 5.3271 5.3479 5.3479 5.7410 5.7410 5.8951 5.8951 5.9093 5.9093 6.9541 6.9541 6.9556 6.9556 6.9777 6.9777 6.9903 6.9903 7.0314 7.0314 7.0706 7.0706 7.3314 7.3314 7.3380 7.3380 7.3612 7.3612 7.3710 7.3710 7.4286 7.4286 7.4881 7.4881 7.5966 7.5966 7.6253 7.6253 7.7867 7.7867 8.1432 8.1432 8.2107 8.2107 8.5304 8.5304 8.5407 8.5407 8.8791 8.8791 9.0231 9.0231 9.0412 9.0412 9.5346 9.5346 9.7273 9.7273 9.7381 9.7381 9.7760 9.7760 9.9998 9.9998 10.0774 10.0774 10.0813 10.0813 10.6221 10.6221 10.6439 10.6439 11.1962 11.1962 11.2095 11.2095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 7543 PWs) bands (ev): -6.0134 -6.0134 -4.4542 -4.4542 -4.0646 -4.0646 -3.9320 -3.9320 -3.9291 -3.9291 -3.6809 -3.6809 -3.6790 -3.6790 -3.6458 -3.6458 2.0383 2.0383 2.4959 2.4959 2.4966 2.4966 2.6692 2.6692 2.9922 2.9922 3.4031 3.4031 3.4032 3.4032 4.7282 4.7282 4.7301 4.7301 4.9471 4.9471 5.0885 5.0885 5.0908 5.0908 5.2246 5.2246 5.2330 5.2330 5.2541 5.2541 5.3072 5.3072 5.5208 5.5208 5.5567 5.5567 6.1135 6.1135 6.1405 6.1405 6.6143 6.6143 6.8465 6.8465 6.9000 6.9000 6.9093 6.9093 7.0356 7.0356 7.0603 7.0603 7.0944 7.0944 7.2707 7.2707 7.2903 7.2903 7.3381 7.3381 7.3493 7.3493 7.4170 7.4170 7.4634 7.4634 7.5822 7.5822 7.5945 7.5945 7.6945 7.6945 8.1656 8.1656 8.2343 8.2343 8.2645 8.2645 8.2973 8.2973 8.4134 8.4134 8.7594 8.7594 8.7602 8.7602 10.0709 10.0709 10.1784 10.1784 10.1855 10.1855 10.3291 10.3291 10.4391 10.4391 10.4579 10.4579 10.5991 10.5991 10.8942 10.8942 10.9142 10.9142 11.0875 11.0875 11.1002 11.1002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 7559 PWs) bands (ev): -5.9712 -5.9712 -4.4473 -4.4473 -4.0224 -4.0224 -4.0202 -4.0202 -4.0027 -4.0027 -3.8188 -3.8188 -3.5891 -3.5891 -3.5864 -3.5864 2.1325 2.1325 2.5940 2.5940 2.6313 2.6313 2.6323 2.6323 3.0551 3.0551 3.4453 3.4453 3.4549 3.4549 4.5824 4.5824 4.8303 4.8303 4.9718 4.9718 4.9742 4.9742 5.0707 5.0707 5.1919 5.1919 5.1932 5.1932 5.2869 5.2869 5.3475 5.3475 5.4961 5.4961 5.5233 5.5233 5.7890 5.7890 6.3826 6.3826 6.4949 6.4949 6.5028 6.5028 6.8197 6.8197 7.0341 7.0341 7.0655 7.0655 7.0907 7.0907 7.1660 7.1660 7.2748 7.2748 7.3071 7.3071 7.3265 7.3265 7.3581 7.3581 7.3899 7.3899 7.4616 7.4616 7.5287 7.5287 7.7456 7.7456 7.7739 7.7739 8.1841 8.1841 8.2538 8.2538 8.2624 8.2624 8.3275 8.3275 8.3498 8.3498 8.6328 8.6328 8.9548 8.9548 9.9048 9.9048 9.9061 9.9061 9.9437 9.9437 10.2979 10.2979 10.5283 10.5283 10.5336 10.5336 10.6121 10.6121 10.7421 10.7421 11.0057 11.0057 11.0071 11.0071 11.0569 11.0569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 7526 PWs) bands (ev): -5.7077 -5.7077 -4.7609 -4.7609 -4.2457 -4.2457 -4.0384 -4.0384 -3.9380 -3.9380 -3.8103 -3.8103 -3.5982 -3.5982 -3.5899 -3.5899 2.5342 2.5342 2.8421 2.8421 2.9677 2.9677 3.1647 3.1647 3.3543 3.3543 3.6559 3.6559 3.6701 3.6701 4.2668 4.2668 4.5417 4.5417 4.7082 4.7082 4.8361 4.8361 4.9983 4.9983 5.1375 5.1375 5.1531 5.1531 5.1619 5.1619 5.1758 5.1758 5.2166 5.2166 5.4336 5.4336 5.6681 5.6681 5.7969 5.7969 6.4472 6.4472 6.4878 6.4878 6.5121 6.5121 6.9611 6.9611 7.0801 7.0801 7.2252 7.2252 7.2377 7.2377 7.3107 7.3107 7.3311 7.3311 7.3425 7.3425 7.3716 7.3716 7.4138 7.4138 7.5028 7.5028 7.5506 7.5506 7.7702 7.7702 7.8283 7.8283 8.1954 8.1954 8.2625 8.2625 8.4932 8.4932 8.5380 8.5380 8.5732 8.5732 8.7196 8.7196 9.1744 9.1744 9.3434 9.3434 9.5577 9.5577 9.6699 9.6699 9.7366 9.7366 10.1781 10.1781 10.2457 10.2457 10.4158 10.4158 10.6223 10.6223 10.7523 10.7523 10.8305 10.8305 11.1331 11.1331 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 0.9997 0.9997 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 7548 PWs) bands (ev): -5.5129 -5.5129 -4.9949 -4.9949 -4.3684 -4.3684 -3.9677 -3.9677 -3.9196 -3.9196 -3.7106 -3.7106 -3.6739 -3.6739 -3.6220 -3.6220 2.7865 2.7865 3.0193 3.0193 3.0242 3.0242 3.2673 3.2673 3.6516 3.6516 3.7455 3.7455 3.8548 3.8548 4.0457 4.0457 4.3548 4.3548 4.4598 4.4598 4.7255 4.7255 4.9753 4.9753 5.0005 5.0005 5.0896 5.0896 5.1562 5.1562 5.1707 5.1707 5.2364 5.2364 5.3796 5.3796 5.6341 5.6341 5.8606 5.8606 5.9995 5.9995 6.5108 6.5108 6.5526 6.5526 6.9773 6.9773 7.0271 7.0271 7.2122 7.2122 7.2727 7.2727 7.3346 7.3346 7.3529 7.3529 7.3634 7.3634 7.3980 7.3980 7.4318 7.4318 7.5086 7.5086 7.6328 7.6328 7.6812 7.6812 7.8156 7.8156 8.1736 8.1736 8.2343 8.2343 8.5679 8.5679 8.6863 8.6863 8.7749 8.7749 9.1170 9.1170 9.1524 9.1524 9.1850 9.1850 9.2887 9.2887 9.5394 9.5394 9.8508 9.8508 9.9589 9.9589 10.0757 10.0757 10.0976 10.0976 10.3175 10.3175 10.6253 10.6253 10.8871 10.8871 11.1893 11.1893 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 0.9999 0.9999 0.9994 0.9994 0.4691 0.4691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 7516 PWs) bands (ev): -5.8189 -5.8189 -4.6433 -4.6433 -4.2907 -4.2907 -3.9063 -3.9063 -3.8302 -3.8302 -3.8005 -3.8005 -3.7357 -3.7357 -3.5738 -3.5738 2.3411 2.3411 2.6737 2.6737 2.9300 2.9300 2.9633 2.9633 3.2288 3.2288 3.5583 3.5583 3.5598 3.5598 4.4543 4.4543 4.5553 4.5553 4.8122 4.8122 4.9730 4.9730 5.0557 5.0557 5.0791 5.0791 5.1469 5.1469 5.1526 5.1526 5.2460 5.2460 5.3932 5.3932 5.5530 5.5530 5.5744 5.5744 6.1885 6.1885 6.3403 6.3403 6.5616 6.5616 6.6647 6.6647 6.9797 6.9797 6.9897 6.9897 7.1756 7.1756 7.2310 7.2310 7.3014 7.3014 7.3127 7.3127 7.3357 7.3357 7.3721 7.3721 7.4242 7.4242 7.5000 7.5000 7.5720 7.5720 7.6750 7.6750 7.7903 7.7903 8.1773 8.1773 8.2664 8.2664 8.4062 8.4062 8.4689 8.4689 8.5385 8.5385 8.8761 8.8761 8.9124 8.9124 9.6625 9.6625 9.8421 9.8421 9.9031 9.9031 10.0084 10.0084 10.0363 10.0363 10.1747 10.1747 10.6094 10.6094 10.6369 10.6369 10.7533 10.7533 10.8800 10.8800 11.1254 11.1254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 7540 PWs) bands (ev): -5.6983 -5.6983 -4.9146 -4.9146 -4.0869 -4.0869 -3.9034 -3.9034 -3.8985 -3.8985 -3.7351 -3.7351 -3.7349 -3.7349 -3.6931 -3.6931 2.5183 2.5183 2.8402 2.8402 2.8407 2.8407 3.0551 3.0551 3.5379 3.5379 3.6067 3.6067 3.6077 3.6077 4.4349 4.4349 4.4349 4.4349 4.5441 4.5441 5.0070 5.0070 5.0170 5.0170 5.0241 5.0241 5.1638 5.1638 5.1700 5.1700 5.1856 5.1856 5.3271 5.3271 5.3479 5.3479 5.7410 5.7410 5.8951 5.8951 5.9093 5.9093 6.9541 6.9541 6.9556 6.9556 6.9777 6.9777 6.9903 6.9903 7.0314 7.0314 7.0706 7.0706 7.3314 7.3314 7.3380 7.3380 7.3612 7.3612 7.3710 7.3710 7.4286 7.4286 7.4881 7.4881 7.5966 7.5966 7.6253 7.6253 7.7867 7.7867 8.1432 8.1432 8.2107 8.2107 8.5304 8.5304 8.5407 8.5407 8.8791 8.8791 9.0231 9.0231 9.0412 9.0412 9.5346 9.5346 9.7273 9.7273 9.7381 9.7381 9.7760 9.7760 9.9998 9.9998 10.0774 10.0774 10.0813 10.0813 10.6221 10.6221 10.6439 10.6439 11.1962 11.1962 11.2095 11.2095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 7526 PWs) bands (ev): -5.7077 -5.7077 -4.7609 -4.7609 -4.2457 -4.2457 -4.0384 -4.0384 -3.9380 -3.9380 -3.8103 -3.8103 -3.5982 -3.5982 -3.5899 -3.5899 2.5342 2.5342 2.8421 2.8421 2.9677 2.9677 3.1647 3.1647 3.3543 3.3543 3.6559 3.6559 3.6701 3.6701 4.2668 4.2668 4.5417 4.5417 4.7082 4.7082 4.8361 4.8361 4.9983 4.9983 5.1375 5.1375 5.1531 5.1531 5.1619 5.1619 5.1758 5.1758 5.2166 5.2166 5.4336 5.4336 5.6681 5.6681 5.7969 5.7969 6.4472 6.4472 6.4878 6.4878 6.5121 6.5121 6.9611 6.9611 7.0801 7.0801 7.2252 7.2252 7.2377 7.2377 7.3107 7.3107 7.3311 7.3311 7.3425 7.3425 7.3716 7.3716 7.4138 7.4138 7.5028 7.5028 7.5506 7.5506 7.7702 7.7702 7.8283 7.8283 8.1954 8.1954 8.2625 8.2625 8.4932 8.4932 8.5380 8.5380 8.5732 8.5732 8.7196 8.7196 9.1744 9.1744 9.3434 9.3434 9.5577 9.5577 9.6699 9.6699 9.7366 9.7366 10.1781 10.1781 10.2457 10.2457 10.4158 10.4158 10.6223 10.6223 10.7523 10.7523 10.8305 10.8305 11.1331 11.1331 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 0.9997 0.9997 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 7528 PWs) bands (ev): -5.5135 -5.5135 -4.9093 -4.9093 -4.1177 -4.1177 -4.1167 -4.1167 -4.0872 -4.0872 -4.0460 -4.0460 -3.5130 -3.5130 -3.5116 -3.5116 2.8564 2.8564 3.1756 3.1756 3.2826 3.2826 3.2860 3.2860 3.3280 3.3280 3.9103 3.9103 3.9274 3.9274 3.9612 3.9612 4.5815 4.5815 4.6987 4.6987 4.7014 4.7014 4.7806 4.7806 4.8768 4.8768 4.8881 4.8881 5.1834 5.1834 5.2133 5.2133 5.2296 5.2296 5.4164 5.4164 5.4211 5.4211 5.6716 5.6716 6.1318 6.1318 6.1333 6.1333 6.8728 6.8728 6.9794 6.9794 7.1881 7.1881 7.1921 7.1921 7.3004 7.3004 7.3137 7.3137 7.3257 7.3257 7.3290 7.3290 7.3774 7.3774 7.3912 7.3912 7.5142 7.5142 7.5154 7.5154 7.9417 7.9417 7.9565 7.9565 8.2822 8.2822 8.4010 8.4010 8.4594 8.4594 8.4875 8.4875 8.4961 8.4961 8.5398 8.5398 9.0139 9.0139 9.1992 9.1992 9.2073 9.2073 9.2868 9.2868 9.5824 9.5824 10.1664 10.1664 10.3415 10.3415 10.3418 10.3418 10.7695 10.7695 10.8347 10.8347 10.8384 10.8384 10.9199 10.9199 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 0.9984 0.9984 0.9972 0.9972 0.5031 0.5031 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 7528 PWs) bands (ev): -5.2620 -5.2620 -5.1408 -5.1408 -4.4381 -4.4381 -4.0902 -4.0902 -4.0456 -4.0456 -3.7784 -3.7784 -3.5583 -3.5583 -3.5474 -3.5474 3.1570 3.1570 3.1944 3.1944 3.2585 3.2585 3.3478 3.3478 3.6077 3.6077 3.9126 3.9126 4.0254 4.0254 4.1981 4.1981 4.2307 4.2307 4.2700 4.2700 4.5474 4.5474 4.7517 4.7517 4.8235 4.8235 4.9863 4.9863 5.1132 5.1132 5.1759 5.1759 5.2263 5.2263 5.3946 5.3946 5.5694 5.5694 5.7630 5.7630 6.0215 6.0215 6.2181 6.2181 6.5337 6.5337 6.9446 6.9446 7.1512 7.1512 7.2830 7.2830 7.3110 7.3110 7.3279 7.3279 7.3408 7.3408 7.3456 7.3456 7.3950 7.3950 7.4216 7.4216 7.5265 7.5265 7.5701 7.5701 7.8506 7.8506 7.8901 7.8901 8.2912 8.2912 8.3615 8.3615 8.4249 8.4249 8.5790 8.5790 8.7285 8.7285 8.8006 8.8006 8.9750 8.9750 9.0178 9.0178 9.0660 9.0660 9.2288 9.2288 9.9354 9.9354 10.0222 10.0222 10.1833 10.1833 10.4124 10.4124 10.4282 10.4282 10.4575 10.4575 10.6989 10.6989 11.0946 11.0946 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 0.9863 0.9863 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 7548 PWs) bands (ev): -5.5129 -5.5129 -4.9949 -4.9949 -4.3684 -4.3684 -3.9677 -3.9677 -3.9196 -3.9196 -3.7106 -3.7106 -3.6739 -3.6739 -3.6220 -3.6220 2.7865 2.7865 3.0193 3.0193 3.0242 3.0242 3.2673 3.2673 3.6516 3.6516 3.7455 3.7455 3.8548 3.8548 4.0457 4.0457 4.3548 4.3548 4.4598 4.4598 4.7255 4.7255 4.9753 4.9753 5.0005 5.0005 5.0896 5.0896 5.1562 5.1562 5.1707 5.1707 5.2364 5.2364 5.3796 5.3796 5.6341 5.6341 5.8606 5.8606 5.9995 5.9995 6.5108 6.5108 6.5526 6.5526 6.9773 6.9773 7.0271 7.0271 7.2122 7.2122 7.2727 7.2727 7.3346 7.3346 7.3529 7.3529 7.3634 7.3634 7.3980 7.3980 7.4318 7.4318 7.5086 7.5086 7.6328 7.6328 7.6812 7.6812 7.8156 7.8156 8.1736 8.1736 8.2343 8.2343 8.5679 8.5679 8.6863 8.6863 8.7749 8.7749 9.1170 9.1170 9.1524 9.1524 9.1850 9.1850 9.2887 9.2887 9.5394 9.5394 9.8508 9.8508 9.9589 9.9589 10.0757 10.0757 10.0976 10.0976 10.3175 10.3175 10.6253 10.6253 10.8871 10.8871 11.1893 11.1893 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 0.9999 0.9999 0.9994 0.9994 0.4691 0.4691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.2449 ( 7526 PWs) bands (ev): -5.7077 -5.7077 -4.7609 -4.7609 -4.2457 -4.2457 -4.0384 -4.0384 -3.9380 -3.9380 -3.8103 -3.8103 -3.5982 -3.5982 -3.5899 -3.5899 2.5342 2.5342 2.8421 2.8421 2.9677 2.9677 3.1647 3.1647 3.3543 3.3543 3.6559 3.6559 3.6701 3.6701 4.2668 4.2668 4.5417 4.5417 4.7082 4.7082 4.8361 4.8361 4.9983 4.9983 5.1375 5.1375 5.1531 5.1531 5.1619 5.1619 5.1758 5.1758 5.2166 5.2166 5.4336 5.4336 5.6681 5.6681 5.7969 5.7969 6.4472 6.4472 6.4878 6.4878 6.5121 6.5121 6.9611 6.9611 7.0801 7.0801 7.2252 7.2252 7.2377 7.2377 7.3107 7.3107 7.3311 7.3311 7.3425 7.3425 7.3716 7.3716 7.4138 7.4138 7.5028 7.5028 7.5506 7.5506 7.7702 7.7702 7.8283 7.8283 8.1954 8.1954 8.2625 8.2625 8.4932 8.4932 8.5380 8.5380 8.5732 8.5732 8.7196 8.7196 9.1744 9.1744 9.3434 9.3434 9.5577 9.5577 9.6699 9.6699 9.7366 9.7366 10.1781 10.1781 10.2457 10.2457 10.4158 10.4158 10.6223 10.6223 10.7523 10.7523 10.8305 10.8305 11.1331 11.1331 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 0.9997 0.9997 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 7516 PWs) bands (ev): -5.8189 -5.8189 -4.6433 -4.6433 -4.2907 -4.2907 -3.9063 -3.9063 -3.8302 -3.8302 -3.8005 -3.8005 -3.7357 -3.7357 -3.5738 -3.5738 2.3411 2.3411 2.6737 2.6737 2.9300 2.9300 2.9633 2.9633 3.2288 3.2288 3.5583 3.5583 3.5598 3.5598 4.4543 4.4543 4.5553 4.5553 4.8122 4.8122 4.9730 4.9730 5.0557 5.0557 5.0791 5.0791 5.1469 5.1469 5.1526 5.1526 5.2460 5.2460 5.3932 5.3932 5.5530 5.5530 5.5744 5.5744 6.1885 6.1885 6.3403 6.3403 6.5616 6.5616 6.6647 6.6647 6.9797 6.9797 6.9897 6.9897 7.1756 7.1756 7.2310 7.2310 7.3014 7.3014 7.3127 7.3127 7.3357 7.3357 7.3721 7.3721 7.4242 7.4242 7.5000 7.5000 7.5720 7.5720 7.6750 7.6750 7.7903 7.7903 8.1773 8.1773 8.2664 8.2664 8.4062 8.4062 8.4689 8.4689 8.5385 8.5385 8.8761 8.8761 8.9124 8.9124 9.6625 9.6625 9.8421 9.8421 9.9031 9.9031 10.0084 10.0084 10.0363 10.0363 10.1747 10.1747 10.6094 10.6094 10.6369 10.6369 10.7533 10.7533 10.8800 10.8800 11.1254 11.1254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.7348 ( 7535 PWs) bands (ev): -5.4201 -5.4201 -4.9785 -4.9785 -4.4305 -4.4305 -4.2447 -4.2447 -3.7702 -3.7702 -3.7445 -3.7445 -3.6618 -3.6618 -3.5746 -3.5746 2.9178 2.9178 3.0901 3.0901 3.2905 3.2905 3.3463 3.3463 3.6563 3.6563 3.8375 3.8375 3.9318 3.9318 3.9798 3.9798 4.2773 4.2773 4.4609 4.4609 4.5970 4.5970 4.8101 4.8101 4.9506 4.9506 4.9996 4.9996 5.1183 5.1183 5.1366 5.1366 5.2360 5.2360 5.4629 5.4629 5.6638 5.6638 5.7193 5.7193 6.2003 6.2003 6.4218 6.4218 6.4937 6.4937 6.5999 6.5999 7.2331 7.2331 7.2584 7.2584 7.3000 7.3000 7.3302 7.3302 7.3466 7.3466 7.3565 7.3565 7.3955 7.3955 7.4396 7.4396 7.5234 7.5234 7.5866 7.5866 7.7895 7.7895 7.8409 7.8409 8.2424 8.2424 8.3433 8.3433 8.4407 8.4407 8.5777 8.5777 8.8089 8.8089 8.8618 8.8618 8.9794 8.9794 9.0988 9.0988 9.2812 9.2812 9.3789 9.3789 9.8556 9.8556 10.0131 10.0131 10.1790 10.1790 10.2684 10.2684 10.3119 10.3119 10.5957 10.5957 10.7931 10.7931 10.9925 10.9925 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 0.6056 0.6056 0.0012 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 k = 0.2000-0.5774 0.0816 ( 7548 PWs) bands (ev): -5.5129 -5.5129 -4.9949 -4.9949 -4.3684 -4.3684 -3.9677 -3.9677 -3.9196 -3.9196 -3.7106 -3.7106 -3.6739 -3.6739 -3.6220 -3.6220 2.7865 2.7865 3.0193 3.0193 3.0242 3.0242 3.2673 3.2673 3.6516 3.6516 3.7455 3.7455 3.8548 3.8548 4.0457 4.0457 4.3548 4.3548 4.4598 4.4598 4.7255 4.7255 4.9753 4.9753 5.0005 5.0005 5.0896 5.0896 5.1562 5.1562 5.1707 5.1707 5.2364 5.2364 5.3796 5.3796 5.6341 5.6341 5.8606 5.8606 5.9995 5.9995 6.5108 6.5108 6.5526 6.5526 6.9773 6.9773 7.0271 7.0271 7.2122 7.2122 7.2727 7.2727 7.3346 7.3346 7.3529 7.3529 7.3634 7.3634 7.3980 7.3980 7.4318 7.4318 7.5086 7.5086 7.6328 7.6328 7.6812 7.6812 7.8156 7.8156 8.1736 8.1736 8.2343 8.2343 8.5679 8.5679 8.6863 8.6863 8.7749 8.7749 9.1170 9.1170 9.1524 9.1524 9.1850 9.1850 9.2887 9.2887 9.5394 9.5394 9.8508 9.8508 9.9589 9.9589 10.0757 10.0757 10.0976 10.0976 10.3175 10.3175 10.6253 10.6253 10.8871 10.8871 11.1893 11.1893 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 0.9999 0.9999 0.9994 0.9994 0.4691 0.4691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 7535 PWs) bands (ev): -5.4201 -5.4201 -4.9785 -4.9785 -4.4305 -4.4305 -4.2447 -4.2447 -3.7702 -3.7702 -3.7445 -3.7445 -3.6618 -3.6618 -3.5746 -3.5746 2.9178 2.9178 3.0901 3.0901 3.2905 3.2905 3.3463 3.3463 3.6563 3.6563 3.8375 3.8375 3.9318 3.9318 3.9798 3.9798 4.2773 4.2773 4.4609 4.4609 4.5970 4.5970 4.8101 4.8101 4.9506 4.9506 4.9996 4.9996 5.1183 5.1183 5.1366 5.1366 5.2361 5.2361 5.4629 5.4629 5.6638 5.6638 5.7193 5.7193 6.2003 6.2003 6.4218 6.4218 6.4937 6.4937 6.5999 6.5999 7.2331 7.2331 7.2584 7.2584 7.3000 7.3000 7.3302 7.3302 7.3466 7.3466 7.3565 7.3565 7.3955 7.3955 7.4396 7.4396 7.5234 7.5234 7.5866 7.5866 7.7895 7.7895 7.8409 7.8409 8.2424 8.2424 8.3433 8.3433 8.4407 8.4407 8.5777 8.5777 8.8089 8.8089 8.8618 8.8618 8.9794 8.9794 9.0988 9.0988 9.2812 9.2812 9.3789 9.3789 9.8556 9.8556 10.0131 10.0131 10.1790 10.1790 10.2684 10.2684 10.3119 10.3119 10.5957 10.5957 10.7931 10.7931 10.9925 10.9925 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 0.6056 0.6056 0.0012 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 k = 0.2000-0.5774-0.4082 ( 7528 PWs) bands (ev): -5.2620 -5.2620 -5.1408 -5.1408 -4.4381 -4.4381 -4.0902 -4.0902 -4.0456 -4.0456 -3.7784 -3.7784 -3.5583 -3.5583 -3.5474 -3.5474 3.1570 3.1570 3.1944 3.1944 3.2585 3.2585 3.3478 3.3478 3.6077 3.6077 3.9126 3.9126 4.0254 4.0254 4.1981 4.1981 4.2307 4.2307 4.2700 4.2700 4.5474 4.5474 4.7517 4.7517 4.8235 4.8235 4.9863 4.9863 5.1132 5.1132 5.1759 5.1759 5.2263 5.2263 5.3946 5.3946 5.5694 5.5694 5.7630 5.7630 6.0215 6.0215 6.2181 6.2181 6.5337 6.5337 6.9447 6.9447 7.1512 7.1512 7.2830 7.2830 7.3110 7.3110 7.3279 7.3279 7.3408 7.3408 7.3456 7.3456 7.3950 7.3950 7.4216 7.4216 7.5265 7.5265 7.5701 7.5701 7.8506 7.8506 7.8901 7.8901 8.2912 8.2912 8.3615 8.3615 8.4249 8.4249 8.5790 8.5790 8.7285 8.7285 8.8006 8.8006 8.9750 8.9750 9.0178 9.0178 9.0660 9.0660 9.2288 9.2288 9.9354 9.9354 10.0222 10.0222 10.1833 10.1833 10.4124 10.4124 10.4282 10.4282 10.4575 10.4575 10.6989 10.6989 11.0946 11.0946 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 0.9863 0.9863 0.0000 0.0000 0.0000 0.0000 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 9.2870 ev ! total energy = -692.56358290 Ry Harris-Foulkes estimate = -692.56358290 Ry estimated scf accuracy < 9.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -137.60779251 Ry hartree contribution = 169.52620256 Ry xc contribution = -269.40240268 Ry ewald contribution = -455.07894661 Ry smearing contrib. (-TS) = -0.00064366 Ry convergence has been achieved in 19 iterations Writing output data file FexNiS2x2.save init_run : 4.60s CPU 4.77s WALL ( 1 calls) electrons : 197.25s CPU 203.39s WALL ( 1 calls) Called by init_run: wfcinit : 4.20s CPU 4.29s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 164.42s CPU 165.96s WALL ( 19 calls) sum_band : 29.49s CPU 29.79s WALL ( 19 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.08s CPU 0.09s WALL ( 20 calls) newd : 3.26s CPU 3.27s WALL ( 20 calls) mix_rho : 0.06s CPU 0.07s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.28s WALL ( 741 calls) cegterg : 158.83s CPU 160.23s WALL ( 361 calls) Called by sum_band: sum_band:bec : 6.13s CPU 6.14s WALL ( 361 calls) addusdens : 0.92s CPU 0.92s WALL ( 19 calls) Called by *egterg: h_psi : 106.56s CPU 108.03s WALL ( 1165 calls) s_psi : 11.22s CPU 11.17s WALL ( 1165 calls) g_psi : 0.09s CPU 0.08s WALL ( 785 calls) cdiaghg : 32.65s CPU 32.74s WALL ( 1146 calls) cegterg:over : 4.85s CPU 4.85s WALL ( 785 calls) cegterg:upda : 2.64s CPU 2.60s WALL ( 785 calls) cegterg:last : 1.35s CPU 1.33s WALL ( 365 calls) cdiaghg:chol : 1.42s CPU 1.41s WALL ( 1146 calls) cdiaghg:inve : 1.01s CPU 0.99s WALL ( 1146 calls) cdiaghg:para : 2.21s CPU 2.31s WALL ( 2292 calls) Called by h_psi: h_psi:vloc : 84.00s CPU 85.38s WALL ( 1165 calls) h_psi:vnl : 22.42s CPU 22.51s WALL ( 1165 calls) add_vuspsi : 12.12s CPU 12.22s WALL ( 1165 calls) General routines calbec : 14.43s CPU 14.44s WALL ( 1526 calls) fft : 0.25s CPU 0.24s WALL ( 604 calls) ffts : 0.04s CPU 0.05s WALL ( 156 calls) fftw : 98.97s CPU 100.42s WALL ( 526672 calls) interpolate : 0.09s CPU 0.11s WALL ( 156 calls) Parallel routines fft_scatter : 67.93s CPU 69.20s WALL ( 527432 calls) PWSCF : 3m29.33s CPU 3m39.09s WALL This run was terminated on: 20:48:54 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=