Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:14:55 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 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 94 61 17 3633 1910 281 Max 95 62 18 3637 1927 284 Sum 3415 2221 625 130869 69041 10177 bravais-lattice index = 14 lattice parameter (alat) = 13.3691 a.u. unit-cell volume = 1689.6152 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 13.369062 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 S 6.00 32.06500 S( 1.00) Al 3.00 26.98150 Al( 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 =( 0.7500000 ) ( 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 =( 1.0000000 ) ( 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 130869 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 69041 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 488, 100) NL pseudopotentials 1.77 Mb ( 244, 476) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3634) G-vector shells 0.01 Mb ( 735) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.98 Mb ( 488, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 1.45 Mb ( 476, 2, 100) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 83.98385, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 58.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.6 secs total energy = -485.10415360 Ry Harris-Foulkes estimate = -485.41448430 Ry estimated scf accuracy < 0.55026660 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 3.4 total cpu time spent up to now is 27.3 secs total energy = -485.19384763 Ry Harris-Foulkes estimate = -485.34315250 Ry estimated scf accuracy < 0.26830372 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 3.1 total cpu time spent up to now is 34.4 secs total energy = -485.25896275 Ry Harris-Foulkes estimate = -485.28334352 Ry estimated scf accuracy < 0.05184186 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-05, avg # of iterations = 5.3 total cpu time spent up to now is 42.7 secs total energy = -485.27067176 Ry Harris-Foulkes estimate = -485.27199349 Ry estimated scf accuracy < 0.00336028 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 5.9 total cpu time spent up to now is 51.5 secs total energy = -485.27143349 Ry Harris-Foulkes estimate = -485.27192518 Ry estimated scf accuracy < 0.00100484 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 2.0 total cpu time spent up to now is 57.7 secs total energy = -485.27161211 Ry Harris-Foulkes estimate = -485.27162803 Ry estimated scf accuracy < 0.00003265 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 3.1 total cpu time spent up to now is 65.8 secs total energy = -485.27162839 Ry Harris-Foulkes estimate = -485.27163173 Ry estimated scf accuracy < 0.00000917 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 72.0 secs total energy = -485.27162897 Ry Harris-Foulkes estimate = -485.27162932 Ry estimated scf accuracy < 0.00000075 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 79.4 secs total energy = -485.27162919 Ry Harris-Foulkes estimate = -485.27162920 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-11, avg # of iterations = 2.0 total cpu time spent up to now is 85.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8609 PWs) bands (ev): -7.9446 -7.9446 -6.4811 -6.4811 -5.7517 -5.7517 -5.7511 -5.7511 -5.7511 -5.7511 -5.3621 -5.3621 -5.3614 -5.3614 -5.3613 -5.3613 -0.1393 -0.1393 0.0055 0.0055 0.0055 0.0055 0.0429 0.0429 0.1138 0.1138 0.1138 0.1138 0.2370 0.2370 0.2370 0.2370 0.4120 0.4120 0.4120 0.4120 0.4641 0.4641 0.4795 0.4795 0.5118 0.5118 0.5571 0.5571 0.5571 0.5571 1.5245 1.5245 1.5245 1.5245 3.4824 3.4824 3.4824 3.4824 3.5072 3.5072 4.1734 4.1734 4.2122 4.2122 4.2122 4.2122 5.0511 5.0511 5.0511 5.0511 5.4536 5.4536 5.4984 5.4984 5.4984 5.4984 5.7021 5.7021 5.7490 5.7490 5.7490 5.7490 6.0799 6.0799 6.1689 6.1689 6.1689 6.1689 8.3035 8.3035 8.8206 8.8206 8.8792 8.8792 8.8982 8.8982 8.8982 8.8982 9.7745 9.7745 11.1238 11.1263 11.1344 11.1344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 8627 PWs) bands (ev): -7.7993 -7.7993 -6.6613 -6.6613 -5.9128 -5.9128 -5.7131 -5.7131 -5.7126 -5.7126 -5.4252 -5.4252 -5.4248 -5.4248 -5.3111 -5.3111 -0.0923 -0.0923 0.0097 0.0097 0.0508 0.0508 0.0595 0.0595 0.1401 0.1401 0.2117 0.2117 0.2710 0.2710 0.3774 0.3774 0.4174 0.4174 0.4990 0.4990 0.5231 0.5231 0.5824 0.5824 0.6105 0.6105 0.8510 0.8510 1.1145 1.1145 1.6956 1.6956 1.6960 1.6960 2.8827 2.8827 3.3090 3.3090 3.3245 3.3245 3.8559 3.8559 3.8705 3.8705 4.2930 4.2930 4.4792 4.4792 4.8623 4.8623 4.8675 4.8675 5.0281 5.0281 5.2724 5.2724 5.2884 5.2884 5.5636 5.5636 5.6053 5.6053 5.6565 5.6565 6.0437 6.0437 6.1022 6.1022 8.8466 8.8466 9.4539 9.4539 9.4639 9.4639 9.5241 9.5241 9.7256 9.7256 10.4343 10.4343 11.2944 11.2944 11.6571 11.6653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 8646 PWs) bands (ev): -7.5623 -7.5623 -6.9666 -6.9666 -5.9884 -5.9884 -5.6440 -5.6440 -5.6432 -5.6432 -5.5188 -5.5188 -5.5187 -5.5187 -5.3058 -5.3058 -0.0917 -0.0917 -0.0016 -0.0016 0.0192 0.0192 0.1135 0.1135 0.1341 0.1341 0.3135 0.3135 0.3541 0.3541 0.4847 0.4847 0.5175 0.5175 0.5230 0.5230 0.8001 0.8001 0.8201 0.8201 0.8953 0.8953 0.9275 0.9275 1.7568 1.7568 1.7666 1.7666 2.1624 2.1624 2.4663 2.4663 3.2925 3.2925 3.3264 3.3264 3.3348 3.3348 3.4115 3.4115 3.4160 3.4160 3.8612 3.8612 4.4140 4.4140 4.6414 4.6414 4.6579 4.6579 4.9753 4.9753 4.9896 4.9896 5.3718 5.3718 5.7161 5.7161 5.7719 5.7719 5.9008 5.9008 5.9600 5.9600 9.3920 9.3920 9.7736 9.7736 10.1954 10.1954 10.2017 10.2017 10.4504 10.4504 10.5479 10.5479 11.1352 11.1352 11.1501 11.1501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 8627 PWs) bands (ev): -7.7993 -7.7993 -6.6613 -6.6613 -5.9128 -5.9128 -5.7131 -5.7131 -5.7126 -5.7126 -5.4252 -5.4252 -5.4248 -5.4248 -5.3111 -5.3111 -0.0923 -0.0923 0.0097 0.0097 0.0508 0.0508 0.0595 0.0595 0.1401 0.1401 0.2117 0.2117 0.2710 0.2710 0.3774 0.3774 0.4174 0.4174 0.4990 0.4990 0.5231 0.5231 0.5824 0.5824 0.6105 0.6105 0.8510 0.8510 1.1145 1.1145 1.6956 1.6956 1.6960 1.6960 2.8827 2.8827 3.3090 3.3090 3.3245 3.3245 3.8559 3.8559 3.8705 3.8705 4.2930 4.2930 4.4792 4.4792 4.8623 4.8623 4.8675 4.8675 5.0281 5.0281 5.2724 5.2724 5.2884 5.2884 5.5636 5.5636 5.6053 5.6053 5.6565 5.6565 6.0437 6.0437 6.1022 6.1022 8.8467 8.8467 9.4539 9.4539 9.4639 9.4639 9.5241 9.5241 9.7256 9.7256 10.4343 10.4343 11.2944 11.2945 11.6575 11.6610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 8620 PWs) bands (ev): -7.7461 -7.7461 -6.6997 -6.6997 -5.8335 -5.8335 -5.8332 -5.8332 -5.7870 -5.7870 -5.5420 -5.5420 -5.2914 -5.2914 -5.2909 -5.2909 -0.0623 -0.0623 -0.0310 -0.0310 0.0212 0.0212 0.1020 0.1020 0.1620 0.1620 0.2239 0.2239 0.3199 0.3199 0.3745 0.3745 0.5136 0.5136 0.5319 0.5319 0.5576 0.5576 0.7031 0.7031 0.7430 0.7430 0.7918 0.7918 1.1768 1.1768 1.7180 1.7180 1.9574 1.9574 2.7880 2.7880 3.2316 3.2316 3.2388 3.2388 3.3930 3.3930 4.2359 4.2359 4.2497 4.2497 4.2729 4.2729 4.3385 4.3385 4.9265 4.9265 4.9366 4.9366 4.9629 4.9629 5.4387 5.4387 5.4748 5.4748 5.5001 5.5001 5.7147 5.7147 5.9033 5.9033 5.9264 5.9264 9.2754 9.2754 9.4811 9.4811 9.8116 9.8116 9.8207 9.8207 9.9388 9.9388 10.7512 10.7512 11.4289 11.4289 11.7074 11.7074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 8605 PWs) bands (ev): -7.4792 -7.4792 -6.9948 -6.9948 -6.0783 -6.0783 -5.8126 -5.8126 -5.6855 -5.6855 -5.5140 -5.5140 -5.3362 -5.3362 -5.3055 -5.3055 -0.0741 -0.0741 -0.0008 -0.0008 0.0355 0.0355 0.0997 0.0997 0.2226 0.2226 0.2924 0.2924 0.3720 0.3720 0.4353 0.4353 0.4943 0.4943 0.5120 0.5120 0.6275 0.6275 0.9558 0.9558 1.1177 1.1177 1.5314 1.5314 1.8296 1.8296 1.9676 1.9676 2.2635 2.2635 2.3650 2.3650 2.6782 2.6782 2.8580 2.8580 3.2722 3.2722 3.3860 3.3860 3.4322 3.4322 4.0756 4.0756 4.4632 4.4632 4.5308 4.5308 4.6252 4.6252 4.8736 4.8736 4.9993 4.9993 5.1856 5.1856 5.3951 5.3951 5.5292 5.5292 5.5899 5.5899 5.9564 5.9564 9.9481 9.9481 10.2418 10.2418 10.5930 10.5930 10.6134 10.6134 10.7551 10.7551 10.9348 10.9349 11.4759 11.4759 12.0137 12.0137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 8574 PWs) bands (ev): -7.5876 -7.5876 -6.8831 -6.8831 -6.0963 -6.0963 -5.7177 -5.7177 -5.6500 -5.6500 -5.5116 -5.5116 -5.3776 -5.3776 -5.3211 -5.3211 -0.0802 -0.0802 0.0040 0.0040 0.0454 0.0454 0.1031 0.1031 0.2357 0.2357 0.2660 0.2660 0.2958 0.2958 0.4260 0.4260 0.4804 0.4804 0.5160 0.5160 0.5283 0.5283 0.7145 0.7145 1.2171 1.2171 1.4186 1.4186 1.5040 1.5040 1.9256 1.9256 1.9604 1.9604 2.3321 2.3321 2.9270 2.9270 3.2723 3.2723 3.3333 3.3333 3.4668 3.4668 3.6653 3.6653 4.3594 4.3594 4.4485 4.4485 4.5796 4.5796 5.0399 5.0399 5.0439 5.0439 5.1585 5.1585 5.2289 5.2289 5.2732 5.2732 5.3538 5.3538 5.5054 5.5054 6.1297 6.1297 9.5304 9.5304 10.1144 10.1144 10.3166 10.3166 10.3241 10.3241 10.5392 10.5392 10.8330 10.8330 11.7026 11.7028 11.8445 11.8446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 8646 PWs) bands (ev): -7.5623 -7.5623 -6.9666 -6.9666 -5.9884 -5.9884 -5.6440 -5.6440 -5.6432 -5.6432 -5.5188 -5.5188 -5.5187 -5.5187 -5.3058 -5.3058 -0.0917 -0.0917 -0.0016 -0.0016 0.0192 0.0192 0.1135 0.1135 0.1341 0.1341 0.3135 0.3135 0.3541 0.3541 0.4847 0.4847 0.5175 0.5175 0.5230 0.5230 0.8001 0.8001 0.8201 0.8201 0.8953 0.8953 0.9275 0.9275 1.7568 1.7568 1.7666 1.7666 2.1624 2.1624 2.4663 2.4663 3.2925 3.2925 3.3264 3.3264 3.3348 3.3348 3.4116 3.4116 3.4160 3.4160 3.8612 3.8612 4.4140 4.4140 4.6414 4.6414 4.6579 4.6579 4.9752 4.9752 4.9896 4.9896 5.3719 5.3719 5.7161 5.7161 5.7719 5.7719 5.9008 5.9008 5.9600 5.9600 9.3920 9.3920 9.7736 9.7736 10.1954 10.1954 10.2017 10.2017 10.4504 10.4504 10.5479 10.5479 11.1352 11.1352 11.1501 11.1501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 8605 PWs) bands (ev): -7.4792 -7.4792 -6.9948 -6.9948 -6.0783 -6.0783 -5.8126 -5.8126 -5.6855 -5.6855 -5.5140 -5.5140 -5.3362 -5.3362 -5.3055 -5.3055 -0.0741 -0.0741 -0.0008 -0.0008 0.0355 0.0355 0.0997 0.0997 0.2226 0.2226 0.2924 0.2924 0.3720 0.3720 0.4353 0.4353 0.4943 0.4943 0.5120 0.5120 0.6275 0.6275 0.9558 0.9558 1.1177 1.1177 1.5314 1.5314 1.8296 1.8296 1.9676 1.9676 2.2635 2.2635 2.3650 2.3650 2.6782 2.6782 2.8580 2.8580 3.2722 3.2722 3.3860 3.3860 3.4322 3.4322 4.0756 4.0756 4.4632 4.4632 4.5308 4.5308 4.6252 4.6252 4.8736 4.8736 4.9993 4.9993 5.1856 5.1856 5.3951 5.3951 5.5292 5.5292 5.5899 5.5899 5.9564 5.9564 9.9481 9.9481 10.2418 10.2418 10.5930 10.5930 10.6134 10.6134 10.7551 10.7551 10.9348 10.9348 11.4759 11.4759 12.0137 12.0138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 8616 PWs) bands (ev): -7.2364 -7.2364 -7.2364 -7.2364 -5.8989 -5.8989 -5.8989 -5.8989 -5.7630 -5.7630 -5.7629 -5.7629 -5.2362 -5.2362 -5.2362 -5.2362 -0.0437 -0.0437 -0.0437 -0.0437 0.0494 0.0494 0.0494 0.0494 0.2925 0.2925 0.2925 0.2925 0.4308 0.4308 0.4308 0.4308 0.4921 0.4921 0.4921 0.4921 1.0886 1.0886 1.0886 1.0886 1.2919 1.2919 1.2919 1.2919 2.0033 2.0033 2.0033 2.0033 2.3612 2.3612 2.3612 2.3612 2.9888 2.9888 2.9888 2.9888 3.0863 3.0863 3.0863 3.0863 3.3515 3.3515 3.3515 3.3515 4.0713 4.0713 4.0713 4.0713 4.6186 4.6186 4.6186 4.6186 5.1207 5.1207 5.1207 5.1207 5.6527 5.6527 5.6527 5.6527 5.7559 5.7559 5.7559 5.7559 10.5554 10.5554 10.5554 10.5554 10.6141 10.6141 10.6141 10.6141 10.9882 10.9882 10.9882 10.9882 11.8400 11.8400 11.8400 11.8401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 8605 PWs) bands (ev): -7.4792 -7.4792 -6.9948 -6.9948 -6.0783 -6.0783 -5.8125 -5.8125 -5.6855 -5.6855 -5.5140 -5.5140 -5.3362 -5.3362 -5.3055 -5.3055 -0.0741 -0.0741 -0.0008 -0.0008 0.0355 0.0355 0.0997 0.0997 0.2226 0.2226 0.2924 0.2924 0.3720 0.3720 0.4353 0.4353 0.4943 0.4943 0.5120 0.5120 0.6275 0.6275 0.9558 0.9558 1.1177 1.1177 1.5314 1.5314 1.8296 1.8296 1.9676 1.9676 2.2635 2.2635 2.3650 2.3650 2.6782 2.6782 2.8580 2.8580 3.2722 3.2722 3.3860 3.3860 3.4322 3.4322 4.0756 4.0756 4.4632 4.4632 4.5308 4.5308 4.6252 4.6252 4.8736 4.8736 4.9993 4.9993 5.1856 5.1856 5.3951 5.3951 5.5292 5.5292 5.5899 5.5899 5.9564 5.9564 9.9481 9.9481 10.2418 10.2418 10.5930 10.5930 10.6134 10.6134 10.7551 10.7551 10.9348 10.9348 11.4759 11.4759 12.0137 12.0137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 8574 PWs) bands (ev): -7.5876 -7.5876 -6.8831 -6.8831 -6.0963 -6.0963 -5.7177 -5.7177 -5.6500 -5.6500 -5.5116 -5.5116 -5.3776 -5.3776 -5.3211 -5.3211 -0.0802 -0.0802 0.0040 0.0040 0.0454 0.0454 0.1031 0.1031 0.2357 0.2357 0.2660 0.2660 0.2958 0.2958 0.4260 0.4260 0.4804 0.4804 0.5160 0.5160 0.5283 0.5283 0.7145 0.7145 1.2171 1.2171 1.4186 1.4186 1.5040 1.5040 1.9256 1.9256 1.9604 1.9604 2.3321 2.3321 2.9270 2.9270 3.2723 3.2723 3.3333 3.3333 3.4668 3.4668 3.6653 3.6653 4.3594 4.3594 4.4485 4.4485 4.5796 4.5796 5.0399 5.0399 5.0439 5.0439 5.1585 5.1585 5.2289 5.2289 5.2732 5.2732 5.3538 5.3538 5.5054 5.5054 6.1297 6.1297 9.5304 9.5304 10.1144 10.1144 10.3166 10.3166 10.3241 10.3241 10.5392 10.5392 10.8330 10.8330 11.7026 11.7026 11.8445 11.8446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 8652 PWs) bands (ev): -7.2287 -7.2287 -7.2285 -7.2285 -6.0545 -6.0545 -6.0544 -6.0544 -5.4946 -5.4946 -5.4943 -5.4943 -5.3549 -5.3549 -5.3541 -5.3541 -0.0738 -0.0738 0.0147 0.0147 0.0648 0.0648 0.0847 0.0847 0.2669 0.2669 0.2801 0.2801 0.4180 0.4180 0.4342 0.4342 0.4528 0.4528 0.5142 0.5142 0.7563 0.7563 0.7627 0.7627 1.9470 1.9470 1.9600 1.9600 2.0643 2.0643 2.0949 2.0949 2.2243 2.2243 2.2277 2.2277 2.5578 2.5578 2.5641 2.5641 2.6880 2.6880 2.6884 2.6884 3.8603 3.8603 3.8729 3.8729 4.5316 4.5316 4.5440 4.5440 4.7192 4.7192 4.7266 4.7266 4.8257 4.8257 4.8408 4.8408 5.4434 5.4434 5.4500 5.4500 5.5965 5.5965 5.5980 5.5980 10.6797 10.6797 10.7004 10.7004 10.8892 10.8892 10.8907 10.8907 10.9777 10.9777 10.9835 10.9835 11.9034 11.9034 11.9286 11.9286 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 0.0000 0.0000 0.0000 0.0000 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 7.0378 ev ! total energy = -485.27162919 Ry Harris-Foulkes estimate = -485.27162920 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -172.56025998 Ry hartree contribution = 147.59450303 Ry xc contribution = -146.46722966 Ry ewald contribution = -313.83864259 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Al2ZnS4.save init_run : 2.81s CPU 2.98s WALL ( 1 calls) electrons : 76.26s CPU 79.04s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.30s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 63.10s CPU 63.85s WALL ( 11 calls) sum_band : 10.84s CPU 11.85s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 2.33s CPU 3.39s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.31s WALL ( 299 calls) cegterg : 57.81s CPU 58.46s WALL ( 143 calls) Called by sum_band: sum_band:bec : 2.32s CPU 2.31s WALL ( 143 calls) addusdens : 0.96s CPU 1.92s WALL ( 11 calls) Called by *egterg: h_psi : 39.14s CPU 39.44s WALL ( 624 calls) s_psi : 4.98s CPU 4.97s WALL ( 624 calls) g_psi : 0.05s CPU 0.07s WALL ( 468 calls) cdiaghg : 9.80s CPU 9.99s WALL ( 598 calls) cegterg:over : 2.09s CPU 2.11s WALL ( 468 calls) cegterg:upda : 1.77s CPU 1.78s WALL ( 468 calls) cegterg:last : 0.61s CPU 0.63s WALL ( 143 calls) cdiaghg:chol : 0.56s CPU 0.60s WALL ( 598 calls) cdiaghg:inve : 0.49s CPU 0.45s WALL ( 598 calls) cdiaghg:para : 0.78s CPU 0.81s WALL ( 1196 calls) Called by h_psi: h_psi:vloc : 28.92s CPU 29.16s WALL ( 624 calls) h_psi:vnl : 10.12s CPU 10.18s WALL ( 624 calls) add_vuspsi : 5.47s CPU 5.51s WALL ( 624 calls) General routines calbec : 6.32s CPU 6.34s WALL ( 767 calls) fft : 0.23s CPU 0.20s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 32.08s CPU 32.45s WALL ( 184748 calls) interpolate : 0.08s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 10.60s CPU 10.89s WALL ( 185171 calls) PWSCF : 1m23.36s CPU 1m28.19s WALL This run was terminated on: 19:16:23 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=