Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 6:18 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Zn.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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 43 12 2601 1139 176 Max 76 44 13 2606 1165 180 Sum 2713 1573 451 93729 41391 6375 bravais-lattice index = 14 lattice parameter (alat) = 11.0419 a.u. unit-cell volume = 951.9472 (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 = 47.0000 Ry charge density cutoff = 324.0000 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)= 11.041870 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Zn 12.00 65.40900 Zn( 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 =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 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: 93729 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 41391 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 306, 124) NL pseudopotentials 0.74 Mb ( 153, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2602) G-vector shells 0.00 Mb ( 609) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 306, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.20 Mb ( 316, 2, 124) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 103.99101, renormalised to 104.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 60.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 12.4 secs total energy = -797.30283177 Ry Harris-Foulkes estimate = -801.19525370 Ry estimated scf accuracy < 4.97373724 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-03, avg # of iterations = 3.0 total cpu time spent up to now is 23.4 secs total energy = -792.58322756 Ry Harris-Foulkes estimate = -813.11552984 Ry estimated scf accuracy < 93.92189893 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-03, avg # of iterations = 3.3 total cpu time spent up to now is 34.1 secs total energy = -800.42552365 Ry Harris-Foulkes estimate = -801.06841028 Ry estimated scf accuracy < 1.72821644 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 2.0 total cpu time spent up to now is 40.4 secs total energy = -800.45569512 Ry Harris-Foulkes estimate = -800.56432240 Ry estimated scf accuracy < 0.78966413 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-04, avg # of iterations = 2.8 total cpu time spent up to now is 47.3 secs total energy = -800.35466334 Ry Harris-Foulkes estimate = -800.81269641 Ry estimated scf accuracy < 11.16448616 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-04, avg # of iterations = 2.8 total cpu time spent up to now is 54.0 secs total energy = -800.55048299 Ry Harris-Foulkes estimate = -800.56772229 Ry estimated scf accuracy < 0.05020536 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-05, avg # of iterations = 4.0 total cpu time spent up to now is 67.5 secs total energy = -800.61024687 Ry Harris-Foulkes estimate = -800.62759325 Ry estimated scf accuracy < 0.08786561 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-05, avg # of iterations = 1.0 total cpu time spent up to now is 73.3 secs total energy = -800.59160891 Ry Harris-Foulkes estimate = -800.61231742 Ry estimated scf accuracy < 0.05232026 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-05, avg # of iterations = 3.1 total cpu time spent up to now is 82.0 secs total energy = -800.60303827 Ry Harris-Foulkes estimate = -800.60327539 Ry estimated scf accuracy < 0.00124823 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.3 total cpu time spent up to now is 92.1 secs total energy = -800.60288868 Ry Harris-Foulkes estimate = -800.60356912 Ry estimated scf accuracy < 0.00168206 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 2.1 total cpu time spent up to now is 98.4 secs total energy = -800.60299010 Ry Harris-Foulkes estimate = -800.60303528 Ry estimated scf accuracy < 0.00032207 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-07, avg # of iterations = 3.1 total cpu time spent up to now is 107.8 secs total energy = -800.60308886 Ry Harris-Foulkes estimate = -800.60311055 Ry estimated scf accuracy < 0.00008105 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-08, avg # of iterations = 1.3 total cpu time spent up to now is 113.7 secs total energy = -800.60309435 Ry Harris-Foulkes estimate = -800.60309716 Ry estimated scf accuracy < 0.00000830 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-09, avg # of iterations = 3.1 total cpu time spent up to now is 124.0 secs total energy = -800.60309858 Ry Harris-Foulkes estimate = -800.60309900 Ry estimated scf accuracy < 0.00000222 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 129.7 secs total energy = -800.60309752 Ry Harris-Foulkes estimate = -800.60309959 Ry estimated scf accuracy < 0.00008077 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 135.5 secs total energy = -800.60309836 Ry Harris-Foulkes estimate = -800.60309853 Ry estimated scf accuracy < 0.00000079 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-10, avg # of iterations = 2.1 total cpu time spent up to now is 141.8 secs total energy = -800.60309834 Ry Harris-Foulkes estimate = -800.60309841 Ry estimated scf accuracy < 0.00000014 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 3.0 total cpu time spent up to now is 152.3 secs total energy = -800.60309842 Ry Harris-Foulkes estimate = -800.60309843 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 1.1 total cpu time spent up to now is 158.1 secs total energy = -800.60309842 Ry Harris-Foulkes estimate = -800.60309842 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 2.0 total cpu time spent up to now is 164.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5065 PWs) bands (ev): -10.7446 -10.7446 -9.5582 -9.5582 -9.4889 -9.4889 -9.4822 -9.4822 -9.4822 -9.4822 -9.3719 -9.3719 -9.3653 -9.3653 -9.3652 -9.3652 1.0537 1.0537 2.0075 2.0075 2.0134 2.0134 2.0134 2.0134 2.0715 2.0715 2.0715 2.0715 2.1430 2.1430 2.2633 2.2633 2.2780 2.2780 2.2780 2.2780 2.3998 2.3998 2.3998 2.3998 2.5035 2.5035 2.9255 2.9255 2.9255 2.9255 5.0571 5.0571 5.0571 5.0571 5.1036 5.1036 5.1036 5.1036 5.1047 5.1047 5.3849 5.3849 5.3849 5.3849 5.5610 5.5610 5.5610 5.5610 5.5698 5.5698 5.8903 5.8903 5.9161 5.9161 5.9161 5.9161 6.1053 6.1053 6.1053 6.1053 6.1800 6.1800 7.5898 7.5898 7.6927 7.6927 7.6927 7.6927 7.7298 7.7298 7.7298 7.7298 7.7411 7.7411 8.2642 8.2642 8.2642 8.2642 8.3402 8.3402 8.8962 8.8962 8.8962 8.8962 8.9115 8.9115 9.0455 9.0455 9.1361 9.1361 9.1361 9.1361 10.4856 10.4856 10.4856 10.4856 10.5410 10.5410 10.5410 10.5410 10.5595 10.5595 10.7108 10.7108 10.7108 10.7108 10.7279 10.7279 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 0.4747 0.4747 0.0012 0.0012 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 = 0.0000 0.0000 0.2449 ( 5144 PWs) bands (ev): -10.6399 -10.6399 -9.6460 -9.6460 -9.5449 -9.5449 -9.4810 -9.4810 -9.4762 -9.4762 -9.3792 -9.3792 -9.3745 -9.3745 -9.3612 -9.3612 1.1784 1.1784 1.8236 1.8236 1.9892 1.9892 2.0259 2.0259 2.0579 2.0579 2.1025 2.1025 2.1261 2.1261 2.2336 2.2336 2.3380 2.3380 2.3509 2.3509 2.6458 2.6458 2.6622 2.6622 2.9245 2.9245 2.9263 2.9263 2.9389 2.9389 4.8410 4.8410 4.8670 4.8670 5.0065 5.0065 5.0080 5.0080 5.0110 5.0110 5.0910 5.0910 5.2578 5.2578 5.2707 5.2707 5.4425 5.4425 5.4515 5.4515 6.0302 6.0302 6.0362 6.0362 6.0476 6.0476 6.1512 6.1512 6.2708 6.2708 6.3078 6.3078 6.9238 6.9238 7.4655 7.4655 7.4859 7.4859 7.8526 7.8526 7.8926 7.8926 7.8961 7.8961 8.3914 8.3914 8.4177 8.4177 8.5038 8.5038 8.8655 8.8655 8.8774 8.8774 8.9017 8.9017 9.0055 9.0055 9.0856 9.0856 9.1249 9.1249 10.4240 10.4240 10.4272 10.4272 10.4691 10.4691 10.4705 10.4705 10.4897 10.4897 10.5127 10.5127 10.6279 10.6279 10.6432 10.6432 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 0.9445 0.9445 0.0452 0.0452 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 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 ( 5189 PWs) bands (ev): -10.3543 -10.3543 -9.9743 -9.9743 -9.5683 -9.5683 -9.4692 -9.4692 -9.4631 -9.4631 -9.3961 -9.3961 -9.3929 -9.3929 -9.3557 -9.3557 1.3647 1.3647 1.6911 1.6911 2.0048 2.0048 2.0307 2.0307 2.0929 2.0929 2.1379 2.1379 2.1777 2.1777 2.2255 2.2255 2.3435 2.3435 2.6297 2.6297 2.7966 2.7966 2.8095 2.8095 3.2641 3.2641 3.2772 3.2772 3.7505 3.7505 4.2932 4.2932 4.3706 4.3706 4.4053 4.4053 4.8316 4.8316 4.8423 4.8423 4.8879 4.8879 5.1121 5.1121 5.1483 5.1483 5.1869 5.1869 5.1991 5.1991 5.7711 5.7711 6.1374 6.1374 6.2332 6.2332 6.4437 6.4437 6.4509 6.4509 6.4957 6.4957 6.5234 6.5234 7.0978 7.0978 7.1317 7.1317 8.0579 8.0579 8.0618 8.0618 8.1834 8.1834 8.5690 8.5690 8.5920 8.5920 8.6332 8.6332 8.7617 8.7617 8.7803 8.7803 8.8656 8.8656 8.9061 8.9061 9.0602 9.0602 9.1195 9.1195 10.1854 10.1854 10.2803 10.2803 10.2867 10.2867 10.3800 10.3800 10.3826 10.3826 10.3872 10.3872 10.5220 10.5220 10.5424 10.5424 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 0.2341 0.2341 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 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 ( 5144 PWs) bands (ev): -10.6399 -10.6399 -9.6460 -9.6460 -9.5449 -9.5449 -9.4810 -9.4810 -9.4762 -9.4762 -9.3792 -9.3792 -9.3746 -9.3746 -9.3612 -9.3612 1.1784 1.1784 1.8236 1.8236 1.9892 1.9892 2.0259 2.0259 2.0579 2.0579 2.1025 2.1025 2.1261 2.1261 2.2336 2.2336 2.3380 2.3380 2.3509 2.3509 2.6458 2.6458 2.6622 2.6622 2.9245 2.9245 2.9263 2.9263 2.9389 2.9389 4.8410 4.8410 4.8670 4.8670 5.0065 5.0065 5.0080 5.0080 5.0111 5.0111 5.0910 5.0910 5.2578 5.2578 5.2707 5.2707 5.4425 5.4425 5.4515 5.4515 6.0302 6.0302 6.0362 6.0362 6.0476 6.0476 6.1512 6.1512 6.2708 6.2708 6.3078 6.3078 6.9238 6.9238 7.4655 7.4655 7.4859 7.4859 7.8526 7.8526 7.8926 7.8926 7.8961 7.8961 8.3914 8.3914 8.4177 8.4177 8.5038 8.5038 8.8655 8.8655 8.8774 8.8774 8.9017 8.9017 9.0055 9.0055 9.0856 9.0856 9.1249 9.1249 10.4240 10.4240 10.4272 10.4272 10.4691 10.4691 10.4705 10.4705 10.4897 10.4897 10.5127 10.5127 10.6279 10.6279 10.6432 10.6432 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 0.9445 0.9445 0.0452 0.0452 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 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 ( 5149 PWs) bands (ev): -10.6066 -10.6066 -9.6070 -9.6070 -9.5281 -9.5281 -9.5201 -9.5201 -9.5172 -9.5172 -9.4647 -9.4647 -9.3392 -9.3392 -9.3350 -9.3350 1.2195 1.2195 1.7671 1.7671 1.9842 1.9842 2.0361 2.0361 2.0809 2.0809 2.1156 2.1156 2.1229 2.1229 2.2045 2.2045 2.3199 2.3199 2.4339 2.4339 2.7279 2.7279 2.8709 2.8709 2.8973 2.8973 2.9044 2.9044 2.9244 2.9244 4.7875 4.7875 4.7901 4.7901 4.8927 4.8927 4.9250 4.9250 5.0068 5.0068 5.1212 5.1212 5.3010 5.3010 5.4261 5.4261 5.5563 5.5563 5.5684 5.5684 5.8495 5.8495 5.8573 5.8573 5.8902 5.8902 6.2336 6.2336 6.2515 6.2515 6.3063 6.3063 6.9613 6.9613 7.3087 7.3087 7.3104 7.3104 7.8389 7.8389 7.9519 7.9519 8.0293 8.0293 8.2468 8.2468 8.5685 8.5685 8.6065 8.6065 8.8519 8.8519 8.8863 8.8863 8.9117 8.9117 9.0068 9.0068 9.0963 9.0963 9.1045 9.1045 10.3273 10.3273 10.3413 10.3413 10.3616 10.3616 10.3667 10.3667 10.4719 10.4719 10.5211 10.5211 10.6756 10.6756 10.6837 10.6837 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 0.9394 0.9394 0.0212 0.0212 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 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 ( 5202 PWs) bands (ev): -10.3858 -10.3858 -9.8048 -9.8048 -9.6401 -9.6401 -9.5446 -9.5446 -9.5268 -9.5268 -9.4181 -9.4181 -9.3345 -9.3345 -9.3254 -9.3254 1.3700 1.3700 1.6674 1.6674 1.9823 1.9823 2.0401 2.0401 2.0774 2.0774 2.1450 2.1450 2.2202 2.2202 2.3078 2.3078 2.4114 2.4114 2.5128 2.5128 2.7966 2.7966 2.8468 2.8468 3.1198 3.1198 3.2995 3.2995 3.5279 3.5279 4.3419 4.3419 4.4828 4.4828 4.7420 4.7420 4.7898 4.7898 4.8442 4.8442 4.9130 4.9130 5.1472 5.1472 5.2201 5.2201 5.3532 5.3532 5.4260 5.4260 5.9328 5.9328 6.0106 6.0106 6.1441 6.1441 6.1576 6.1576 6.2692 6.2692 6.3637 6.3637 6.4221 6.4221 6.9531 6.9531 7.0367 7.0367 8.0080 8.0080 8.1633 8.1633 8.2551 8.2551 8.4077 8.4077 8.6593 8.6593 8.7073 8.7073 8.7636 8.7636 8.8763 8.8763 8.9275 8.9275 8.9986 8.9986 9.0616 9.0616 9.1085 9.1085 10.0581 10.0581 10.1959 10.1959 10.2035 10.2035 10.2518 10.2518 10.4165 10.4165 10.4307 10.4307 10.5069 10.5069 10.6211 10.6211 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 0.9998 0.9998 0.9659 0.9659 0.2170 0.2170 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 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 ( 5169 PWs) bands (ev): -10.1630 -10.1630 -10.0435 -10.0435 -9.6992 -9.6992 -9.5496 -9.5496 -9.4962 -9.4962 -9.3665 -9.3665 -9.3575 -9.3575 -9.3281 -9.3281 1.4084 1.4084 1.6429 1.6429 1.9680 1.9680 2.0292 2.0292 2.0969 2.0969 2.1866 2.1866 2.2915 2.2915 2.3480 2.3480 2.4652 2.4652 2.6393 2.6393 2.7724 2.7724 2.8066 2.8066 3.3379 3.3379 3.3494 3.3494 3.9340 3.9340 4.0586 4.0586 4.3766 4.3766 4.4904 4.4904 4.8159 4.8159 4.8789 4.8789 4.9090 4.9090 4.9905 4.9905 5.0435 5.0435 5.1845 5.1845 5.4285 5.4285 5.5822 5.5822 6.0842 6.0842 6.1445 6.1445 6.3004 6.3004 6.3403 6.3403 6.4623 6.4623 6.6231 6.6231 6.6604 6.6604 6.8642 6.8642 8.1215 8.1215 8.2569 8.2569 8.3497 8.3497 8.5065 8.5065 8.5370 8.5370 8.7298 8.7298 8.8135 8.8135 8.8421 8.8421 8.9331 8.9331 8.9569 8.9569 9.0561 9.0561 9.1107 9.1107 10.0972 10.0972 10.2008 10.2008 10.2021 10.2021 10.2552 10.2552 10.3254 10.3254 10.3452 10.3452 10.3711 10.3711 10.5291 10.5291 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 0.9984 0.9984 0.2933 0.2933 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 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 ( 5168 PWs) bands (ev): -10.4764 -10.4764 -9.7146 -9.7146 -9.6897 -9.6897 -9.5212 -9.5212 -9.4387 -9.4387 -9.4204 -9.4204 -9.3712 -9.3712 -9.3239 -9.3239 1.3083 1.3083 1.7347 1.7347 1.9481 1.9481 2.0240 2.0240 2.0900 2.0900 2.1424 2.1424 2.2212 2.2212 2.2527 2.2527 2.3570 2.3570 2.4768 2.4768 2.8193 2.8193 2.8550 2.8550 2.8764 2.8764 3.2541 3.2541 3.3534 3.3534 4.4431 4.4431 4.6244 4.6244 4.7351 4.7351 4.8182 4.8182 4.9613 4.9613 5.0054 5.0054 5.0130 5.0130 5.1556 5.1556 5.3664 5.3664 5.6174 5.6174 5.8860 5.8860 6.0298 6.0298 6.2025 6.2025 6.2683 6.2683 6.3086 6.3086 6.4100 6.4100 6.4736 6.4736 6.9811 6.9811 7.2535 7.2535 8.0091 8.0091 8.1048 8.1048 8.1661 8.1661 8.3435 8.3435 8.6003 8.6003 8.6496 8.6496 8.7620 8.7620 8.8741 8.8741 8.9208 8.9208 9.0074 9.0074 9.0533 9.0533 9.0939 9.0939 10.2511 10.2511 10.3276 10.3276 10.3374 10.3374 10.3834 10.3834 10.3968 10.3968 10.4634 10.4634 10.4648 10.4648 10.5436 10.5436 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 0.9368 0.9368 0.3370 0.3370 0.0251 0.0251 0.0000 0.0000 0.0000 0.0000 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 ( 5189 PWs) bands (ev): -10.3543 -10.3543 -9.9743 -9.9743 -9.5682 -9.5682 -9.4692 -9.4692 -9.4632 -9.4632 -9.3961 -9.3961 -9.3930 -9.3930 -9.3556 -9.3556 1.3647 1.3647 1.6911 1.6911 2.0048 2.0048 2.0307 2.0307 2.0929 2.0929 2.1379 2.1379 2.1777 2.1777 2.2255 2.2255 2.3435 2.3435 2.6297 2.6297 2.7966 2.7966 2.8095 2.8095 3.2641 3.2641 3.2772 3.2772 3.7505 3.7505 4.2932 4.2932 4.3706 4.3706 4.4053 4.4053 4.8316 4.8316 4.8424 4.8424 4.8879 4.8879 5.1121 5.1121 5.1483 5.1483 5.1869 5.1869 5.1991 5.1991 5.7711 5.7711 6.1374 6.1374 6.2332 6.2332 6.4437 6.4437 6.4509 6.4509 6.4957 6.4957 6.5234 6.5234 7.0978 7.0978 7.1317 7.1317 8.0579 8.0579 8.0618 8.0618 8.1834 8.1834 8.5690 8.5690 8.5920 8.5920 8.6332 8.6332 8.7617 8.7617 8.7803 8.7803 8.8656 8.8656 8.9061 8.9061 9.0602 9.0602 9.1195 9.1195 10.1854 10.1854 10.2803 10.2803 10.2867 10.2867 10.3800 10.3800 10.3826 10.3826 10.3872 10.3872 10.5220 10.5220 10.5424 10.5424 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 0.2341 0.2341 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 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 ( 5202 PWs) bands (ev): -10.3858 -10.3858 -9.8048 -9.8048 -9.6401 -9.6401 -9.5446 -9.5446 -9.5268 -9.5268 -9.4181 -9.4181 -9.3345 -9.3345 -9.3254 -9.3254 1.3700 1.3700 1.6674 1.6674 1.9823 1.9823 2.0401 2.0401 2.0774 2.0774 2.1450 2.1450 2.2202 2.2202 2.3078 2.3078 2.4114 2.4114 2.5128 2.5128 2.7966 2.7966 2.8468 2.8468 3.1198 3.1198 3.2995 3.2995 3.5279 3.5279 4.3419 4.3419 4.4828 4.4828 4.7421 4.7421 4.7898 4.7898 4.8442 4.8442 4.9130 4.9130 5.1472 5.1472 5.2201 5.2201 5.3532 5.3532 5.4260 5.4260 5.9328 5.9328 6.0106 6.0106 6.1441 6.1441 6.1576 6.1576 6.2692 6.2692 6.3637 6.3637 6.4221 6.4221 6.9531 6.9531 7.0367 7.0367 8.0080 8.0080 8.1633 8.1633 8.2551 8.2551 8.4077 8.4077 8.6593 8.6593 8.7073 8.7073 8.7636 8.7636 8.8763 8.8763 8.9275 8.9275 8.9986 8.9986 9.0616 9.0616 9.1085 9.1085 10.0581 10.0581 10.1959 10.1959 10.2035 10.2035 10.2518 10.2518 10.4165 10.4165 10.4307 10.4307 10.5069 10.5069 10.6211 10.6211 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 0.9998 0.9998 0.9659 0.9659 0.2171 0.2171 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 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 ( 5209 PWs) bands (ev): -10.2487 -10.2487 -9.8303 -9.8303 -9.6082 -9.6082 -9.5997 -9.5997 -9.5634 -9.5634 -9.5616 -9.5616 -9.3018 -9.3018 -9.2998 -9.2998 1.4675 1.4675 1.5906 1.5906 1.9829 1.9829 2.0087 2.0087 2.1255 2.1255 2.1561 2.1561 2.2798 2.2798 2.3888 2.3888 2.4744 2.4744 2.5354 2.5354 2.7416 2.7416 2.8135 2.8135 3.4023 3.4023 3.4125 3.4125 3.5869 3.5869 4.2815 4.2815 4.6556 4.6556 4.6633 4.6633 4.7590 4.7590 4.7990 4.7990 5.0371 5.0371 5.2989 5.2989 5.3032 5.3032 5.4597 5.4597 5.5702 5.5702 5.6719 5.6719 5.6834 5.6834 5.7696 5.7696 5.8767 5.8767 5.9739 5.9739 6.4595 6.4595 6.4776 6.4776 6.8269 6.8269 6.8292 6.8292 7.9418 7.9418 8.1093 8.1093 8.3884 8.3884 8.6521 8.6521 8.7076 8.7076 8.7617 8.7617 8.7622 8.7622 8.9829 8.9829 9.0082 9.0082 9.0516 9.0516 9.0879 9.0879 9.1020 9.1020 9.7555 9.7555 9.8830 9.8830 9.9929 9.9929 9.9933 9.9933 10.4518 10.4518 10.4706 10.4706 10.6441 10.6441 10.6466 10.6466 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 0.9890 0.9890 0.9335 0.9335 0.3655 0.3655 0.0384 0.0384 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 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 ( 5186 PWs) bands (ev): -9.9887 -9.9887 -9.9865 -9.9865 -9.8713 -9.8713 -9.6011 -9.6011 -9.5505 -9.5505 -9.4070 -9.4070 -9.3138 -9.3138 -9.3089 -9.3089 1.4759 1.4759 1.5698 1.5698 1.9894 1.9894 2.0326 2.0326 2.1097 2.1097 2.1770 2.1770 2.3993 2.3993 2.4688 2.4688 2.5268 2.5268 2.6355 2.6355 2.6787 2.6787 2.7275 2.7275 3.3376 3.3376 3.4730 3.4730 3.9600 3.9600 3.9733 3.9733 4.5380 4.5380 4.8048 4.8048 4.8464 4.8464 4.9046 4.9046 4.9601 4.9601 5.0113 5.0113 5.1807 5.1807 5.2218 5.2218 5.4954 5.4954 5.5878 5.5878 5.7990 5.7990 5.8077 5.8077 6.0020 6.0020 6.2155 6.2155 6.4003 6.4003 6.4737 6.4737 6.5351 6.5351 6.7353 6.7353 8.0892 8.0892 8.1850 8.1850 8.4982 8.4982 8.5230 8.5230 8.6532 8.6532 8.8136 8.8136 8.8822 8.8822 8.9301 8.9301 9.0256 9.0256 9.0581 9.0581 9.0684 9.0684 9.0836 9.0836 9.8503 9.8503 9.9045 9.9045 9.9827 9.9827 9.9913 9.9913 10.3977 10.3977 10.4055 10.4055 10.4844 10.4844 10.6074 10.6074 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 0.9998 0.9998 0.7960 0.7960 0.2633 0.2633 0.1432 0.1432 0.0519 0.0519 0.0000 0.0000 0.0000 0.0000 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 ( 5169 PWs) bands (ev): -10.1630 -10.1630 -10.0435 -10.0435 -9.6991 -9.6991 -9.5496 -9.5496 -9.4962 -9.4962 -9.3665 -9.3665 -9.3575 -9.3575 -9.3281 -9.3281 1.4084 1.4084 1.6429 1.6429 1.9680 1.9680 2.0292 2.0292 2.0969 2.0969 2.1866 2.1866 2.2915 2.2915 2.3480 2.3480 2.4652 2.4652 2.6393 2.6393 2.7724 2.7724 2.8067 2.8067 3.3379 3.3379 3.3494 3.3494 3.9340 3.9340 4.0586 4.0586 4.3766 4.3766 4.4904 4.4904 4.8159 4.8159 4.8789 4.8789 4.9090 4.9090 4.9905 4.9905 5.0435 5.0435 5.1845 5.1845 5.4284 5.4284 5.5822 5.5822 6.0842 6.0842 6.1445 6.1445 6.3004 6.3004 6.3403 6.3403 6.4623 6.4623 6.6231 6.6231 6.6604 6.6604 6.8642 6.8642 8.1215 8.1215 8.2569 8.2569 8.3497 8.3497 8.5065 8.5065 8.5370 8.5370 8.7298 8.7298 8.8135 8.8135 8.8421 8.8421 8.9330 8.9330 8.9569 8.9569 9.0561 9.0561 9.1107 9.1107 10.0972 10.0972 10.2008 10.2008 10.2021 10.2021 10.2552 10.2552 10.3254 10.3254 10.3452 10.3452 10.3711 10.3711 10.5291 10.5291 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 0.9984 0.9984 0.2933 0.2933 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 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 ( 5202 PWs) bands (ev): -10.3858 -10.3858 -9.8048 -9.8048 -9.6401 -9.6401 -9.5446 -9.5446 -9.5268 -9.5268 -9.4181 -9.4181 -9.3346 -9.3346 -9.3254 -9.3254 1.3700 1.3700 1.6674 1.6674 1.9823 1.9823 2.0401 2.0401 2.0774 2.0774 2.1450 2.1450 2.2202 2.2202 2.3078 2.3078 2.4114 2.4114 2.5128 2.5128 2.7966 2.7966 2.8468 2.8468 3.1198 3.1198 3.2995 3.2995 3.5279 3.5279 4.3419 4.3419 4.4828 4.4828 4.7421 4.7421 4.7898 4.7898 4.8442 4.8442 4.9130 4.9130 5.1472 5.1472 5.2201 5.2201 5.3532 5.3532 5.4260 5.4260 5.9328 5.9328 6.0106 6.0106 6.1441 6.1441 6.1576 6.1576 6.2692 6.2692 6.3637 6.3637 6.4221 6.4221 6.9531 6.9531 7.0367 7.0367 8.0080 8.0080 8.1633 8.1633 8.2551 8.2551 8.4077 8.4077 8.6593 8.6593 8.7073 8.7073 8.7636 8.7636 8.8763 8.8763 8.9275 8.9275 8.9986 8.9986 9.0616 9.0616 9.1085 9.1085 10.0581 10.0581 10.1959 10.1959 10.2035 10.2035 10.2518 10.2518 10.4165 10.4165 10.4307 10.4307 10.5069 10.5069 10.6210 10.6210 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 0.9998 0.9998 0.9659 0.9659 0.2171 0.2171 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 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 ( 5168 PWs) bands (ev): -10.4764 -10.4764 -9.7147 -9.7147 -9.6897 -9.6897 -9.5212 -9.5212 -9.4387 -9.4387 -9.4204 -9.4204 -9.3712 -9.3712 -9.3239 -9.3239 1.3083 1.3083 1.7347 1.7347 1.9481 1.9481 2.0240 2.0240 2.0900 2.0900 2.1424 2.1424 2.2212 2.2212 2.2527 2.2527 2.3570 2.3570 2.4768 2.4768 2.8193 2.8193 2.8550 2.8550 2.8764 2.8764 3.2541 3.2541 3.3534 3.3534 4.4431 4.4431 4.6244 4.6244 4.7351 4.7351 4.8182 4.8182 4.9612 4.9612 5.0054 5.0054 5.0130 5.0130 5.1556 5.1556 5.3664 5.3664 5.6174 5.6174 5.8860 5.8860 6.0297 6.0297 6.2025 6.2025 6.2683 6.2683 6.3086 6.3086 6.4100 6.4100 6.4736 6.4736 6.9811 6.9811 7.2535 7.2535 8.0091 8.0091 8.1048 8.1048 8.1661 8.1661 8.3435 8.3435 8.6003 8.6003 8.6496 8.6496 8.7620 8.7620 8.8741 8.8741 8.9208 8.9208 9.0074 9.0074 9.0533 9.0533 9.0939 9.0939 10.2511 10.2511 10.3276 10.3276 10.3374 10.3374 10.3834 10.3834 10.3968 10.3968 10.4634 10.4634 10.4648 10.4648 10.5436 10.5436 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 0.9368 0.9368 0.3370 0.3370 0.0251 0.0251 0.0000 0.0000 0.0000 0.0000 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 ( 5194 PWs) bands (ev): -10.1414 -10.1414 -9.8341 -9.8341 -9.8192 -9.8192 -9.7438 -9.7438 -9.4246 -9.4246 -9.3966 -9.3966 -9.3399 -9.3399 -9.3188 -9.3188 1.4425 1.4425 1.5876 1.5876 1.9804 1.9804 2.0551 2.0551 2.1367 2.1367 2.1674 2.1674 2.3209 2.3209 2.4654 2.4654 2.5074 2.5074 2.6186 2.6186 2.7195 2.7195 2.7791 2.7791 3.2876 3.2876 3.3777 3.3777 3.9016 3.9016 4.0540 4.0540 4.5182 4.5182 4.7341 4.7341 4.8037 4.8037 4.8372 4.8372 4.8953 4.8953 4.9929 4.9929 5.1687 5.1687 5.2248 5.2248 5.4572 5.4572 5.6736 5.6736 5.9553 5.9553 6.0122 6.0122 6.1613 6.1613 6.2949 6.2949 6.3423 6.3423 6.4489 6.4489 6.5430 6.5430 6.6906 6.6906 8.2016 8.2016 8.2881 8.2881 8.3074 8.3074 8.5131 8.5131 8.6237 8.6237 8.7815 8.7815 8.8062 8.8062 8.9212 8.9212 9.0062 9.0062 9.0347 9.0347 9.0616 9.0616 9.0934 9.0934 9.9497 9.9497 10.0596 10.0596 10.0794 10.0794 10.1126 10.1126 10.3521 10.3521 10.3949 10.3949 10.4614 10.4614 10.4882 10.4882 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 0.9999 0.9999 0.9419 0.9419 0.6662 0.6662 0.2161 0.2161 0.0261 0.0261 0.0000 0.0000 0.0000 0.0000 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 ( 5169 PWs) bands (ev): -10.1630 -10.1630 -10.0435 -10.0435 -9.6991 -9.6991 -9.5495 -9.5495 -9.4962 -9.4962 -9.3665 -9.3665 -9.3575 -9.3575 -9.3281 -9.3281 1.4084 1.4084 1.6429 1.6429 1.9680 1.9680 2.0292 2.0292 2.0969 2.0969 2.1866 2.1866 2.2915 2.2915 2.3480 2.3480 2.4652 2.4652 2.6393 2.6393 2.7724 2.7724 2.8067 2.8067 3.3379 3.3379 3.3494 3.3494 3.9340 3.9340 4.0585 4.0585 4.3766 4.3766 4.4904 4.4904 4.8159 4.8159 4.8789 4.8789 4.9090 4.9090 4.9905 4.9905 5.0435 5.0435 5.1844 5.1844 5.4284 5.4284 5.5822 5.5822 6.0842 6.0842 6.1445 6.1445 6.3004 6.3004 6.3403 6.3403 6.4623 6.4623 6.6231 6.6231 6.6604 6.6604 6.8642 6.8642 8.1215 8.1215 8.2569 8.2569 8.3497 8.3497 8.5065 8.5065 8.5370 8.5370 8.7298 8.7298 8.8135 8.8135 8.8421 8.8421 8.9331 8.9331 8.9569 8.9569 9.0561 9.0561 9.1107 9.1107 10.0972 10.0972 10.2008 10.2008 10.2021 10.2021 10.2552 10.2552 10.3254 10.3254 10.3452 10.3452 10.3711 10.3711 10.5291 10.5291 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 0.9984 0.9984 0.2933 0.2933 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 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 ( 5194 PWs) bands (ev): -10.1414 -10.1414 -9.8341 -9.8341 -9.8192 -9.8192 -9.7438 -9.7438 -9.4246 -9.4246 -9.3967 -9.3967 -9.3399 -9.3399 -9.3188 -9.3188 1.4425 1.4425 1.5876 1.5876 1.9804 1.9804 2.0551 2.0551 2.1367 2.1367 2.1674 2.1674 2.3209 2.3209 2.4654 2.4654 2.5074 2.5074 2.6186 2.6186 2.7195 2.7195 2.7791 2.7791 3.2876 3.2876 3.3777 3.3777 3.9016 3.9016 4.0540 4.0540 4.5182 4.5182 4.7341 4.7341 4.8037 4.8037 4.8372 4.8372 4.8953 4.8953 4.9929 4.9929 5.1687 5.1687 5.2248 5.2248 5.4572 5.4572 5.6736 5.6736 5.9553 5.9553 6.0122 6.0122 6.1613 6.1613 6.2949 6.2949 6.3423 6.3423 6.4489 6.4489 6.5430 6.5430 6.6906 6.6906 8.2016 8.2016 8.2881 8.2881 8.3074 8.3074 8.5131 8.5131 8.6237 8.6237 8.7815 8.7815 8.8062 8.8062 8.9212 8.9212 9.0062 9.0062 9.0347 9.0347 9.0616 9.0616 9.0934 9.0934 9.9497 9.9497 10.0596 10.0596 10.0794 10.0794 10.1126 10.1126 10.3521 10.3521 10.3949 10.3949 10.4614 10.4614 10.4882 10.4882 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 0.9999 0.9999 0.9419 0.9419 0.6662 0.6662 0.2161 0.2161 0.0261 0.0261 0.0000 0.0000 0.0000 0.0000 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 ( 5186 PWs) bands (ev): -9.9888 -9.9888 -9.9865 -9.9865 -9.8713 -9.8713 -9.6010 -9.6010 -9.5505 -9.5505 -9.4070 -9.4070 -9.3138 -9.3138 -9.3089 -9.3089 1.4759 1.4759 1.5698 1.5698 1.9894 1.9894 2.0326 2.0326 2.1097 2.1097 2.1769 2.1769 2.3993 2.3993 2.4688 2.4688 2.5268 2.5268 2.6355 2.6355 2.6787 2.6787 2.7275 2.7275 3.3376 3.3376 3.4730 3.4730 3.9600 3.9600 3.9733 3.9733 4.5380 4.5380 4.8048 4.8048 4.8464 4.8464 4.9046 4.9046 4.9601 4.9601 5.0113 5.0113 5.1807 5.1807 5.2218 5.2218 5.4954 5.4954 5.5878 5.5878 5.7990 5.7990 5.8077 5.8077 6.0020 6.0020 6.2155 6.2155 6.4003 6.4003 6.4737 6.4737 6.5351 6.5351 6.7353 6.7353 8.0892 8.0892 8.1850 8.1850 8.4982 8.4982 8.5230 8.5230 8.6532 8.6532 8.8136 8.8136 8.8822 8.8822 8.9301 8.9301 9.0256 9.0256 9.0581 9.0581 9.0684 9.0684 9.0836 9.0836 9.8503 9.8503 9.9045 9.9045 9.9827 9.9827 9.9913 9.9913 10.3977 10.3977 10.4055 10.4055 10.4844 10.4844 10.6074 10.6074 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 0.9998 0.9998 0.7960 0.7960 0.2633 0.2633 0.1432 0.1432 0.0519 0.0519 0.0000 0.0000 0.0000 0.0000 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 9.0441 ev ! total energy = -800.60309842 Ry Harris-Foulkes estimate = -800.60309842 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -188.55337220 Ry hartree contribution = 201.47683234 Ry xc contribution = -276.68218154 Ry ewald contribution = -536.84245958 Ry smearing contrib. (-TS) = -0.00191744 Ry convergence has been achieved in 20 iterations Writing output data file ZnxFeO2x2.save init_run : 3.68s CPU 3.80s WALL ( 1 calls) electrons : 156.79s CPU 158.72s WALL ( 1 calls) Called by init_run: wfcinit : 2.92s CPU 2.97s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 133.29s CPU 134.91s WALL ( 20 calls) sum_band : 21.02s CPU 21.25s WALL ( 20 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 21 calls) v_h : 0.00s CPU 0.01s WALL ( 21 calls) v_xc : 0.11s CPU 0.11s WALL ( 21 calls) newd : 2.28s CPU 2.33s WALL ( 21 calls) mix_rho : 0.10s CPU 0.09s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.32s WALL ( 779 calls) cegterg : 128.83s CPU 130.03s WALL ( 380 calls) Called by sum_band: sum_band:bec : 3.21s CPU 3.20s WALL ( 380 calls) addusdens : 1.42s CPU 1.43s WALL ( 20 calls) Called by *egterg: h_psi : 80.83s CPU 81.65s WALL ( 1291 calls) s_psi : 8.08s CPU 8.11s WALL ( 1291 calls) g_psi : 0.14s CPU 0.14s WALL ( 892 calls) cdiaghg : 28.90s CPU 29.30s WALL ( 1272 calls) cegterg:over : 5.05s CPU 5.01s WALL ( 892 calls) cegterg:upda : 3.31s CPU 3.28s WALL ( 892 calls) cegterg:last : 1.46s CPU 1.49s WALL ( 380 calls) cdiaghg:chol : 1.76s CPU 1.83s WALL ( 1272 calls) cdiaghg:inve : 1.39s CPU 1.39s WALL ( 1272 calls) cdiaghg:para : 2.45s CPU 2.43s WALL ( 2544 calls) Called by h_psi: h_psi:vloc : 63.84s CPU 64.60s WALL ( 1291 calls) h_psi:vnl : 16.78s CPU 16.84s WALL ( 1291 calls) add_vuspsi : 9.11s CPU 9.13s WALL ( 1291 calls) General routines calbec : 10.59s CPU 10.66s WALL ( 1671 calls) fft : 0.21s CPU 0.23s WALL ( 635 calls) ffts : 0.05s CPU 0.04s WALL ( 164 calls) fftw : 71.46s CPU 72.33s WALL ( 586088 calls) interpolate : 0.12s CPU 0.11s WALL ( 164 calls) Parallel routines fft_scatter : 22.02s CPU 22.31s WALL ( 586887 calls) PWSCF : 2m44.68s CPU 2m47.97s WALL This run was terminated on: 18: 9: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=