Program PWSCF v.5.4.0 starts on 29Mar2017 at 7:22: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 9 2 1689 889 128 Max 14 10 3 1726 915 163 Sum 979 649 199 122665 64915 10431 bravais-lattice index = 14 lattice parameter (alat) = 7.2036 a.u. unit-cell volume = 1587.2378 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 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)= 7.203635 celldm(2)= 1.000000 celldm(3)= 4.902935 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 4.902935 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.203959 ) 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 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) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.4514677 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.4514677 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.4514677 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.4514677 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.4514677 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.4514677 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0679865), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0679865), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0679865), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0679865), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0679865), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0679865), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0679865), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 122665 G-vectors FFT dimensions: ( 40, 40, 192) Smooth grid: 64915 G-vectors FFT dimensions: ( 32, 32, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 246, 130) NL pseudopotentials 0.77 Mb ( 123, 408) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1700) G-vector shells 0.01 Mb ( 857) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.95 Mb ( 246, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.62 Mb ( 408, 2, 130) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 107.97929, renormalised to 108.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 3.9 total cpu time spent up to now is 23.8 secs total energy = -1016.16073001 Ry Harris-Foulkes estimate = -1016.34045339 Ry estimated scf accuracy < 0.33985432 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 2.7 total cpu time spent up to now is 33.4 secs total energy = -1016.23210485 Ry Harris-Foulkes estimate = -1016.27248209 Ry estimated scf accuracy < 0.07292406 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-05, avg # of iterations = 4.1 total cpu time spent up to now is 45.7 secs total energy = -1016.24726365 Ry Harris-Foulkes estimate = -1016.25145200 Ry estimated scf accuracy < 0.00810956 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-06, avg # of iterations = 6.2 total cpu time spent up to now is 58.1 secs total energy = -1016.24948674 Ry Harris-Foulkes estimate = -1016.25080549 Ry estimated scf accuracy < 0.00299049 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-06, avg # of iterations = 2.0 total cpu time spent up to now is 66.7 secs total energy = -1016.25003773 Ry Harris-Foulkes estimate = -1016.25004629 Ry estimated scf accuracy < 0.00002118 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 3.9 total cpu time spent up to now is 77.6 secs total energy = -1016.25005194 Ry Harris-Foulkes estimate = -1016.25005621 Ry estimated scf accuracy < 0.00001360 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 85.2 secs total energy = -1016.25005296 Ry Harris-Foulkes estimate = -1016.25005433 Ry estimated scf accuracy < 0.00000241 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 3.0 total cpu time spent up to now is 93.8 secs total energy = -1016.25005360 Ry Harris-Foulkes estimate = -1016.25005360 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-11, avg # of iterations = 3.1 total cpu time spent up to now is 103.6 secs total energy = -1016.25005360 Ry Harris-Foulkes estimate = -1016.25005361 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-11, avg # of iterations = 2.1 total cpu time spent up to now is 111.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8133 PWs) bands (ev): -7.2928 -7.2928 -7.0908 -7.0908 -7.0826 -7.0826 -6.6235 -6.6235 -6.6151 -6.6151 -6.3488 -6.3488 -0.5218 -0.5218 -0.5162 -0.5162 -0.5079 -0.5079 -0.5045 -0.5045 -0.4957 -0.4957 -0.4911 -0.4911 -0.4674 -0.4674 -0.4587 -0.4587 -0.4429 -0.4429 -0.3611 -0.3611 -0.3510 -0.3510 -0.2993 -0.2993 -0.2873 -0.2873 -0.2684 -0.2684 -0.2097 -0.2097 -0.2077 -0.2077 -0.1983 -0.1983 -0.0072 -0.0072 0.1057 0.1057 0.1066 0.1066 0.1165 0.1165 0.1236 0.1236 0.1285 0.1285 0.1290 0.1290 0.1355 0.1355 0.1483 0.1483 0.1888 0.1888 0.2029 0.2029 0.2266 0.2266 0.3788 0.3788 0.5654 0.5654 2.0009 2.0009 2.0108 2.0108 4.2008 4.2008 4.2182 4.2182 5.0073 5.0073 5.0421 5.0421 5.2011 5.2011 5.2131 5.2131 5.2373 5.2373 5.2499 5.2499 5.6404 5.6404 5.6514 5.6514 5.6788 5.6788 5.6897 5.6897 5.8632 5.8632 5.9187 5.9187 5.9317 5.9317 8.0630 8.0630 9.1100 9.1100 9.1588 9.1588 9.2337 9.2337 9.2668 9.2668 9.3991 9.3991 12.1432 12.1432 12.1750 12.1750 12.2664 12.2665 12.2690 12.2691 12.3494 12.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0680 ( 8152 PWs) bands (ev): -7.2688 -7.2688 -7.1984 -7.1984 -6.9431 -6.9431 -6.7813 -6.7813 -6.4790 -6.4790 -6.3830 -6.3830 -0.5196 -0.5196 -0.5148 -0.5148 -0.5135 -0.5135 -0.5103 -0.5103 -0.4880 -0.4880 -0.4760 -0.4760 -0.4735 -0.4735 -0.4519 -0.4519 -0.4453 -0.4453 -0.4299 -0.4299 -0.2980 -0.2980 -0.2927 -0.2927 -0.2663 -0.2663 -0.2573 -0.2573 -0.2322 -0.2322 -0.2175 -0.2175 -0.1517 -0.1517 -0.0513 -0.0513 0.1066 0.1066 0.1078 0.1078 0.1194 0.1194 0.1242 0.1242 0.1274 0.1274 0.1277 0.1277 0.1399 0.1399 0.1595 0.1595 0.1764 0.1764 0.2128 0.2128 0.2128 0.2128 0.2228 0.2228 0.8844 0.8844 1.3943 1.3943 2.6961 2.6961 3.4406 3.4406 4.9588 4.9588 5.0308 5.0308 5.0659 5.0659 5.0994 5.0994 5.1350 5.1350 5.3438 5.3438 5.3812 5.3812 5.4957 5.4957 5.5336 5.5336 5.5958 5.5958 5.7749 5.7749 5.8131 5.8131 5.8643 5.8643 5.9006 5.9006 8.3083 8.3083 8.7857 8.7857 9.1480 9.1480 9.1969 9.1969 9.4094 9.4094 9.4262 9.4262 12.1584 12.1585 12.1674 12.1674 12.3089 12.3091 12.3127 12.3132 12.3385 12.3386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 8117 PWs) bands (ev): -7.1088 -7.1087 -6.9221 -6.9217 -6.9137 -6.9133 -6.4961 -6.4947 -6.4878 -6.4864 -6.2508 -6.2487 -0.5253 -0.5244 -0.5154 -0.5149 -0.5098 -0.4955 -0.4947 -0.4759 -0.4719 -0.4609 -0.4533 -0.4475 -0.4408 -0.4368 -0.4350 -0.4235 -0.4131 -0.4117 -0.3637 -0.3564 -0.3037 -0.2918 -0.2773 -0.2725 -0.2598 -0.2535 -0.2409 -0.2383 -0.2199 -0.1857 -0.1735 -0.1694 -0.1625 -0.1449 -0.0561 -0.0024 0.0673 0.0854 0.0927 0.0945 0.1049 0.1122 0.1133 0.1189 0.1198 0.1271 0.1454 0.1462 0.1530 0.1597 0.1664 0.1718 0.1727 0.2017 0.2076 0.2145 0.2194 0.2258 0.3784 0.4446 0.8243 0.8435 2.0632 2.0712 2.0720 2.0801 3.6661 3.6677 3.7099 3.7121 3.8539 3.8603 4.2132 4.2232 4.2449 4.2551 4.5100 4.5149 4.6179 4.6212 4.8538 4.8596 4.8606 4.8662 4.9537 4.9588 5.0573 5.0671 5.3814 5.3886 5.3905 5.3974 5.6478 5.6568 5.6886 5.7033 9.1779 9.1798 9.8706 9.8717 10.0322 10.0346 10.1162 10.1201 10.1688 10.1762 10.3892 10.3944 11.3386 11.3514 11.4033 11.4120 11.8382 11.8525 12.2322 12.2381 12.3083 12.3275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.0680 ( 8095 PWs) bands (ev): -7.0864 -7.0864 -7.0211 -7.0209 -6.7859 -6.7853 -6.6384 -6.6374 -6.3663 -6.3646 -6.2810 -6.2791 -0.5240 -0.5223 -0.5198 -0.5178 -0.5001 -0.4881 -0.4877 -0.4818 -0.4749 -0.4650 -0.4586 -0.4584 -0.4478 -0.4307 -0.4292 -0.4255 -0.4094 -0.4083 -0.3966 -0.3702 -0.2885 -0.2747 -0.2704 -0.2655 -0.2647 -0.2381 -0.2279 -0.2246 -0.2069 -0.2048 -0.1950 -0.1617 -0.1368 -0.1101 -0.0826 -0.0292 0.0735 0.0836 0.0942 0.0980 0.1056 0.1061 0.1100 0.1218 0.1246 0.1258 0.1316 0.1454 0.1530 0.1584 0.1701 0.1727 0.1774 0.1916 0.1944 0.2036 0.2381 0.2527 0.2907 0.3380 1.0619 1.0815 1.5213 1.5357 2.6487 2.6527 3.2110 3.2111 3.8856 3.8909 4.0013 4.0076 4.0841 4.0857 4.3661 4.3683 4.5031 4.5157 4.6464 4.6497 4.7266 4.7326 4.7540 4.7689 5.0216 5.0282 5.2043 5.2120 5.3087 5.3098 5.5391 5.5464 5.5555 5.5665 5.6474 5.6596 9.2883 9.2894 9.5773 9.5776 10.0929 10.0977 10.1360 10.1419 10.2993 10.3050 10.3951 10.4016 11.3499 11.3564 11.4221 11.4250 11.8595 11.8674 12.0097 12.0103 12.4260 12.4317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 8079 PWs) bands (ev): -6.6662 -6.6655 -6.5302 -6.5300 -6.5217 -6.5216 -6.2339 -6.2321 -6.2268 -6.2250 -6.0738 -6.0710 -0.5265 -0.5262 -0.4996 -0.4980 -0.4893 -0.4812 -0.4418 -0.4361 -0.4295 -0.4266 -0.4219 -0.3883 -0.3793 -0.3437 -0.3296 -0.3180 -0.3008 -0.2977 -0.2686 -0.2565 -0.2156 -0.2035 -0.1916 -0.1907 -0.1813 -0.1779 -0.1642 -0.1526 -0.1430 -0.1332 -0.1124 -0.1059 -0.0858 -0.0669 -0.0267 0.0222 0.0638 0.0642 0.0924 0.1042 0.1087 0.1148 0.1170 0.1350 0.1520 0.1541 0.1690 0.1827 0.1894 0.1912 0.2036 0.2194 0.2280 0.2335 0.2576 0.2708 0.2766 0.3078 0.4428 0.5237 1.1966 1.2448 1.5233 1.5406 1.6060 1.6295 2.1370 2.1375 2.2092 2.2096 2.6573 2.6576 2.7965 2.8032 3.4187 3.4294 3.5385 3.5520 3.9522 3.9568 4.2374 4.2433 4.2433 4.2489 4.4099 4.4253 4.6978 4.7028 4.8712 4.8773 4.8802 4.8858 5.1256 5.1368 5.2388 5.2503 9.4254 9.4278 9.5597 9.5602 9.9887 9.9985 10.0279 10.0287 10.1526 10.1527 10.4894 10.4930 10.7603 10.7633 10.9692 10.9762 11.6133 11.6197 12.0947 12.1165 12.3937 12.4149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.0680 ( 8082 PWs) bands (ev): -6.6495 -6.6490 -6.6012 -6.6010 -6.4319 -6.4312 -6.3294 -6.3281 -6.1477 -6.1454 -6.0930 -6.0903 -0.5218 -0.5211 -0.5095 -0.5089 -0.4798 -0.4673 -0.4615 -0.4471 -0.4282 -0.4240 -0.4061 -0.3902 -0.3672 -0.3454 -0.3453 -0.3353 -0.2860 -0.2743 -0.2734 -0.2424 -0.2327 -0.2173 -0.1991 -0.1907 -0.1880 -0.1835 -0.1615 -0.1510 -0.1425 -0.1351 -0.1039 -0.0912 -0.0798 -0.0721 -0.0105 0.0161 0.0695 0.0724 0.0858 0.0882 0.1107 0.1159 0.1350 0.1363 0.1487 0.1530 0.1595 0.1706 0.1944 0.2028 0.2068 0.2165 0.2196 0.2313 0.2380 0.2489 0.3208 0.3712 0.3957 0.4698 1.2679 1.3117 1.4102 1.4427 1.7283 1.7376 1.9268 1.9289 2.4278 2.4279 2.6361 2.6364 2.8326 2.8411 3.0973 3.1093 3.8914 3.8981 3.9865 3.9912 4.0852 4.0903 4.2385 4.2421 4.4371 4.4438 4.6563 4.6640 4.8364 4.8481 5.0356 5.0465 5.0631 5.0742 5.1922 5.2030 9.5244 9.5251 9.6389 9.6390 9.8452 9.8502 9.9673 9.9721 10.2624 10.2638 10.3853 10.3892 10.7649 10.7680 10.8271 10.8313 11.8316 11.8359 12.1043 12.1225 12.4951 12.5123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 8110 PWs) bands (ev): -6.3547 -6.3547 -6.2826 -6.2826 -6.2733 -6.2733 -6.1186 -6.1186 -6.1160 -6.1160 -6.0329 -6.0329 -0.5176 -0.5176 -0.4782 -0.4782 -0.4700 -0.4700 -0.4464 -0.4464 -0.4184 -0.4184 -0.3558 -0.3558 -0.2773 -0.2773 -0.2075 -0.2075 -0.2021 -0.2021 -0.1808 -0.1808 -0.1559 -0.1559 -0.1197 -0.1197 -0.1098 -0.1098 -0.1017 -0.1017 -0.0833 -0.0833 -0.0524 -0.0524 0.0014 0.0014 0.0055 0.0055 0.0661 0.0661 0.1399 0.1399 0.1507 0.1507 0.1866 0.1866 0.2168 0.2168 0.2191 0.2191 0.2957 0.2957 0.3217 0.3217 0.3511 0.3511 0.3609 0.3609 0.3795 0.3795 0.3866 0.3866 0.7188 0.7188 0.9569 0.9569 1.1320 1.1320 1.2707 1.2707 1.5568 1.5568 1.5992 1.5992 3.1210 3.1210 3.2009 3.2009 3.6583 3.6583 3.8134 3.8134 3.9640 3.9640 3.9699 3.9699 4.0072 4.0072 4.4121 4.4121 4.6386 4.6386 4.6448 4.6448 4.8118 4.8118 5.0294 5.0294 9.3348 9.3348 9.4631 9.4631 9.5051 9.5051 9.7703 9.7703 9.9312 9.9312 10.1348 10.1348 10.3733 10.3733 10.6948 10.6948 11.4716 11.4716 12.1775 12.1775 12.1957 12.1957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0680 ( 8088 PWs) bands (ev): -6.3456 -6.3456 -6.3193 -6.3193 -6.2264 -6.2264 -6.1708 -6.1708 -6.0727 -6.0727 -6.0432 -6.0432 -0.5118 -0.5118 -0.4959 -0.4959 -0.4574 -0.4574 -0.4493 -0.4493 -0.4046 -0.4046 -0.3749 -0.3749 -0.2570 -0.2570 -0.2250 -0.2250 -0.1949 -0.1949 -0.1865 -0.1865 -0.1504 -0.1503 -0.1349 -0.1349 -0.1040 -0.1040 -0.1014 -0.1014 -0.0697 -0.0697 -0.0531 -0.0531 -0.0030 -0.0030 0.0009 0.0009 0.0810 0.0810 0.1119 0.1119 0.1721 0.1721 0.1869 0.1869 0.2114 0.2114 0.2163 0.2163 0.3021 0.3021 0.3150 0.3150 0.3473 0.3473 0.3575 0.3575 0.3834 0.3834 0.3939 0.3939 0.7532 0.7532 0.8552 0.8552 1.2486 1.2486 1.3001 1.3001 1.5168 1.5168 1.5392 1.5392 3.1956 3.1956 3.2394 3.2394 3.6947 3.6947 3.7710 3.7710 3.8012 3.8012 3.8390 3.8390 4.1768 4.1768 4.4100 4.4100 4.5866 4.5866 4.7608 4.7608 4.8424 4.8424 4.9800 4.9800 9.2410 9.2410 9.3407 9.3407 9.7315 9.7315 9.7352 9.7352 9.9172 9.9172 10.1569 10.1569 10.5101 10.5101 10.6612 10.6612 11.4727 11.4727 11.8344 11.8344 12.3751 12.3751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 8108 PWs) bands (ev): -6.7921 -6.7916 -6.6385 -6.6382 -6.6301 -6.6299 -6.2994 -6.2975 -6.2917 -6.2898 -6.1124 -6.1096 -0.5073 -0.5072 -0.4967 -0.4810 -0.4643 -0.4621 -0.4505 -0.4483 -0.4346 -0.4277 -0.4208 -0.3990 -0.3879 -0.3858 -0.3726 -0.3652 -0.3491 -0.3485 -0.3303 -0.3088 -0.2439 -0.2409 -0.2255 -0.2220 -0.2088 -0.1993 -0.1943 -0.1909 -0.1734 -0.1669 -0.1328 -0.1032 -0.1019 -0.0513 -0.0414 0.0114 0.0422 0.0718 0.0738 0.0846 0.0896 0.1082 0.1154 0.1206 0.1356 0.1505 0.1602 0.1627 0.1742 0.1868 0.1968 0.2049 0.2071 0.2082 0.2454 0.2484 0.2564 0.2791 0.4214 0.4954 1.1628 1.2061 1.8878 1.9041 1.9148 1.9324 2.6637 2.6640 2.7297 2.7307 2.9793 2.9849 3.1602 3.1623 3.4287 3.4304 3.5985 3.6055 3.9787 3.9973 4.1620 4.1733 4.2401 4.2531 4.4341 4.4416 4.7258 4.7273 4.7486 4.7515 4.7841 4.7999 5.0168 5.0194 5.3613 5.3745 10.1987 10.2008 10.2226 10.2279 10.3020 10.3025 10.9465 10.9682 11.1075 11.1173 11.1549 11.1643 11.4012 11.4113 11.4454 11.4490 11.4985 11.5046 11.5423 11.5488 11.9421 11.9626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.0680 ( 8094 PWs) bands (ev): -6.7734 -6.7730 -6.7191 -6.7190 -6.5274 -6.5267 -6.4100 -6.4086 -6.1993 -6.1969 -6.1350 -6.1323 -0.5066 -0.5064 -0.4898 -0.4813 -0.4653 -0.4637 -0.4570 -0.4547 -0.4307 -0.4293 -0.4185 -0.4040 -0.3894 -0.3872 -0.3686 -0.3665 -0.3515 -0.3470 -0.3273 -0.2957 -0.2722 -0.2327 -0.2200 -0.2174 -0.2141 -0.2094 -0.2009 -0.1853 -0.1700 -0.1517 -0.1226 -0.1213 -0.0593 -0.0576 -0.0393 0.0025 0.0510 0.0704 0.0740 0.0776 0.0918 0.1013 0.1148 0.1200 0.1324 0.1398 0.1661 0.1675 0.1776 0.1864 0.1974 0.2018 0.2110 0.2112 0.2281 0.2282 0.2888 0.3263 0.3678 0.4314 1.3000 1.3378 1.5891 1.6163 2.1892 2.1981 2.4497 2.4532 2.9160 2.9173 3.0457 3.0517 3.0826 3.0844 3.2288 3.2343 3.8263 3.8293 4.0137 4.0219 4.0830 4.0993 4.3351 4.3466 4.4640 4.4743 4.4993 4.5086 4.7307 4.7350 4.7445 4.7542 5.1850 5.1898 5.3237 5.3344 10.1682 10.1704 10.1972 10.2011 10.4626 10.4637 10.7549 10.7638 11.1193 11.1282 11.1476 11.1556 11.3897 11.3906 11.4116 11.4126 11.6207 11.6275 11.6640 11.6659 11.8869 11.9002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 8094 PWs) bands (ev): -6.3739 -6.3728 -6.2908 -6.2906 -6.2832 -6.2829 -6.1170 -6.1155 -6.1120 -6.1106 -6.0287 -6.0264 -0.4990 -0.4754 -0.4622 -0.4440 -0.4198 -0.4184 -0.4151 -0.4010 -0.3928 -0.3891 -0.3486 -0.3169 -0.2989 -0.2851 -0.2747 -0.2412 -0.2321 -0.2091 -0.2029 -0.1889 -0.1824 -0.1572 -0.1520 -0.1490 -0.1353 -0.1293 -0.1129 -0.1016 -0.0876 -0.0710 -0.0579 -0.0386 -0.0131 -0.0113 0.0317 0.0411 0.0478 0.0608 0.0858 0.1075 0.1202 0.1446 0.1520 0.1730 0.1793 0.1840 0.1990 0.2081 0.2201 0.2409 0.2530 0.2790 0.2848 0.2963 0.3898 0.4009 0.4144 0.4414 0.4879 0.5551 1.0552 1.0663 1.1880 1.1985 1.2848 1.3142 1.5201 1.5243 1.5936 1.5937 1.9547 1.9666 2.8549 2.8707 3.1290 3.1413 3.3181 3.3291 3.4814 3.4887 3.4988 3.5073 3.7572 3.7657 3.8332 3.8378 3.9660 3.9720 4.3249 4.3372 4.4477 4.4524 4.7420 4.7469 4.7794 4.7909 9.9926 9.9949 10.1658 10.1663 10.4339 10.4376 10.4597 10.4618 10.8965 10.9018 11.0757 11.0851 11.1603 11.1657 11.3576 11.3727 11.5056 11.5096 11.9099 11.9220 12.1136 12.1336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.0680 ( 8082 PWs) bands (ev): -6.3634 -6.3624 -6.3334 -6.3327 -6.2304 -6.2301 -6.1707 -6.1698 -6.0687 -6.0669 -6.0390 -6.0368 -0.4949 -0.4842 -0.4550 -0.4467 -0.4228 -0.4177 -0.4147 -0.4090 -0.3838 -0.3752 -0.3569 -0.3316 -0.2963 -0.2853 -0.2598 -0.2472 -0.2274 -0.2141 -0.2024 -0.1953 -0.1759 -0.1630 -0.1511 -0.1489 -0.1325 -0.1238 -0.1151 -0.1046 -0.0897 -0.0751 -0.0556 -0.0389 -0.0103 0.0054 0.0204 0.0325 0.0524 0.0613 0.0883 0.0987 0.1316 0.1446 0.1527 0.1628 0.1814 0.1841 0.2027 0.2097 0.2198 0.2296 0.2608 0.2704 0.3033 0.3113 0.3597 0.3723 0.4314 0.4535 0.5061 0.5408 1.0871 1.1005 1.1576 1.1722 1.3113 1.3264 1.4064 1.4113 1.7349 1.7410 1.8895 1.8996 2.9565 2.9715 3.1447 3.1616 3.2422 3.2529 3.3209 3.3293 3.5417 3.5531 3.6912 3.6982 3.9847 3.9916 4.0860 4.0928 4.2528 4.2613 4.3780 4.3827 4.7524 4.7599 4.7917 4.7993 9.9799 9.9816 10.1041 10.1060 10.3849 10.3904 10.7201 10.7267 10.8708 10.8742 11.0450 11.0480 11.0746 11.0795 11.2408 11.2496 11.7138 11.7241 11.8230 11.8399 12.2417 12.2550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 8058 PWs) bands (ev): -6.1215 -6.1215 -6.1205 -6.1191 -6.1109 -6.1094 -6.1086 -6.1086 -6.1049 -6.1049 -6.1026 -6.1026 -0.4551 -0.4551 -0.4224 -0.4202 -0.4124 -0.4124 -0.3734 -0.3734 -0.3661 -0.3658 -0.2829 -0.2829 -0.2517 -0.2517 -0.2043 -0.2043 -0.2021 -0.2003 -0.1599 -0.1599 -0.1360 -0.1293 -0.1089 -0.1089 -0.0828 -0.0828 -0.0744 -0.0534 -0.0476 -0.0476 -0.0039 -0.0039 0.0038 0.0136 0.0242 0.0242 0.1199 0.1199 0.1215 0.1562 0.1723 0.1723 0.1869 0.1869 0.1969 0.2002 0.2182 0.2182 0.3428 0.3711 0.3833 0.3833 0.4103 0.4103 0.4622 0.4622 0.4815 0.4815 0.4841 0.5030 1.1538 1.1593 1.1804 1.1804 1.1845 1.1845 1.2851 1.2851 1.4169 1.4169 1.4384 1.4527 2.4712 2.4789 2.4819 2.4819 2.7281 2.7281 3.0687 3.0687 3.3075 3.3087 3.3087 3.3092 3.8702 3.8755 3.8755 3.8840 4.0074 4.0074 4.3598 4.3598 4.4092 4.4149 4.4149 4.4219 10.3171 10.3221 10.3221 10.3225 10.3225 10.3232 11.2374 11.2374 11.3348 11.3386 11.3386 11.3534 11.5723 11.5889 11.5889 11.5930 11.8200 11.8200 12.4865 12.4865 12.7631 12.7648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.0680 ( 8067 PWs) bands (ev): -6.1215 -6.1215 -6.1202 -6.1195 -6.1105 -6.1098 -6.1086 -6.1086 -6.1049 -6.1049 -6.1026 -6.1026 -0.4565 -0.4565 -0.4212 -0.4201 -0.4039 -0.4039 -0.3821 -0.3821 -0.3671 -0.3669 -0.2871 -0.2871 -0.2440 -0.2440 -0.2051 -0.2051 -0.2013 -0.2004 -0.1598 -0.1598 -0.1345 -0.1313 -0.1124 -0.1124 -0.0795 -0.0795 -0.0690 -0.0586 -0.0491 -0.0491 -0.0038 -0.0038 0.0061 0.0110 0.0230 0.0230 0.1244 0.1244 0.1300 0.1475 0.1718 0.1718 0.1900 0.1900 0.1972 0.1986 0.2096 0.2096 0.3514 0.3655 0.3941 0.3941 0.4082 0.4082 0.4577 0.4577 0.4790 0.4790 0.4877 0.4973 1.1621 1.1652 1.1871 1.1871 1.2105 1.2105 1.2593 1.2593 1.4023 1.4023 1.4298 1.4372 2.4992 2.5032 2.5079 2.5079 2.8023 2.8023 2.9687 2.9687 3.2407 3.2416 3.2416 3.2420 3.9645 3.9674 3.9674 3.9729 4.1111 4.1111 4.2834 4.2834 4.3645 4.3681 4.3681 4.3727 10.4594 10.4650 10.4655 10.4655 10.4755 10.4755 10.8778 10.8778 10.9189 10.9189 10.9193 10.9252 11.8975 11.9026 11.9026 11.9030 12.1383 12.1383 12.4126 12.4126 12.7612 12.7626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.7640 ev ! total energy = -1016.25005360 Ry Harris-Foulkes estimate = -1016.25005360 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -513.74672949 Ry hartree contribution = 365.35909030 Ry xc contribution = -314.16954268 Ry ewald contribution = -553.69287173 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ZnS.save init_run : 7.40s CPU 3.92s WALL ( 1 calls) electrons : 161.93s CPU 105.02s WALL ( 1 calls) Called by init_run: wfcinit : 5.82s CPU 3.04s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 126.04s CPU 86.14s WALL ( 11 calls) sum_band : 29.20s CPU 15.41s WALL ( 11 calls) v_of_rho : 0.24s CPU 0.12s WALL ( 11 calls) v_h : 0.03s CPU 0.01s WALL ( 11 calls) v_xc : 0.21s CPU 0.11s WALL ( 11 calls) newd : 6.60s CPU 3.40s WALL ( 11 calls) mix_rho : 0.19s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.15s WALL ( 322 calls) cegterg : 121.69s CPU 83.84s WALL ( 154 calls) Called by sum_band: sum_band:bec : 7.21s CPU 3.65s WALL ( 154 calls) addusdens : 1.06s CPU 0.69s WALL ( 11 calls) Called by *egterg: h_psi : 78.95s CPU 49.12s WALL ( 679 calls) s_psi : 10.90s CPU 6.83s WALL ( 679 calls) g_psi : 0.07s CPU 0.05s WALL ( 511 calls) cdiaghg : 24.47s CPU 21.51s WALL ( 651 calls) cegterg:over : 3.88s CPU 3.33s WALL ( 511 calls) cegterg:upda : 3.22s CPU 2.23s WALL ( 511 calls) cegterg:last : 0.76s CPU 0.77s WALL ( 154 calls) cdiaghg:chol : 1.08s CPU 1.00s WALL ( 651 calls) cdiaghg:inve : 0.80s CPU 0.70s WALL ( 651 calls) cdiaghg:para : 1.65s CPU 1.55s WALL ( 1302 calls) Called by h_psi: h_psi:vloc : 58.29s CPU 36.37s WALL ( 679 calls) h_psi:vnl : 20.54s CPU 12.68s WALL ( 679 calls) add_vuspsi : 11.86s CPU 7.27s WALL ( 679 calls) General routines calbec : 13.00s CPU 7.64s WALL ( 833 calls) fft : 0.78s CPU 0.40s WALL ( 335 calls) ffts : 0.09s CPU 0.04s WALL ( 88 calls) fftw : 71.27s CPU 43.05s WALL ( 260300 calls) interpolate : 0.19s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 60.01s CPU 36.05s WALL ( 260723 calls) PWSCF : 2m54.93s CPU 1m56.16s WALL This run was terminated on: 7:24: 1 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=