Program PWSCF v.5.4.0 starts on 28Mar2017 at 16:39:35 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 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 60 42 12 1799 1034 161 Max 61 43 13 1804 1056 164 Sum 4387 3053 875 129763 75193 11677 bravais-lattice index = 14 lattice parameter (alat) = 14.5416 a.u. unit-cell volume = 1673.7774 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 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)= 14.541578 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.666667 celldm(5)= -0.666667 celldm(6)= 0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.333333 0.942809 0.000000 ) a(3) = ( -0.666667 -0.471405 0.577350 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.353553 0.866025 ) b(2) = ( 0.000000 1.060660 0.866025 ) b(3) = ( 0.000000 0.000000 1.732051 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Sn 14.00 118.71000 Sn( 1.00) Sb 5.00 121.76000 Sb( 1.00) Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 -1 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2886751 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3464102), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6928203), wk = 0.0250000 k( 4) = ( 0.0000000 0.2651650 0.2165064), wk = 0.0250000 k( 5) = ( 0.0000000 0.2651650 0.5629165), wk = 0.0250000 k( 6) = ( 0.0000000 0.2651650 0.9093267), wk = 0.0250000 k( 7) = ( 0.0000000 0.2651650 -0.4763140), wk = 0.0250000 k( 8) = ( 0.0000000 0.2651650 -0.1299038), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5303301 -0.4330127), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5303301 -0.0866025), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5303301 0.2598076), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0883883 0.2165064), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0883883 0.5629165), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0883883 0.9093267), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0883883 -0.4763140), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0883883 -0.1299038), wk = 0.0250000 k( 17) = ( 0.2500000 0.1767767 0.4330127), wk = 0.0250000 k( 18) = ( 0.2500000 0.1767767 0.7794229), wk = 0.0250000 k( 19) = ( 0.2500000 0.1767767 1.1258330), wk = 0.0250000 k( 20) = ( 0.2500000 0.1767767 -0.2598076), wk = 0.0250000 k( 21) = ( 0.2500000 0.1767767 0.0866025), wk = 0.0250000 k( 22) = ( 0.2500000 -0.6187184 -0.2165064), wk = 0.0250000 k( 23) = ( 0.2500000 -0.6187184 0.1299038), wk = 0.0250000 k( 24) = ( 0.2500000 -0.6187184 0.4763140), wk = 0.0250000 k( 25) = ( 0.2500000 -0.6187184 -0.9093267), wk = 0.0250000 k( 26) = ( 0.2500000 -0.6187184 -0.5629165), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3535534 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3535534 0.3464102), wk = 0.0500000 k( 29) = ( 0.2500000 -0.3535534 0.6928203), wk = 0.0500000 k( 30) = ( -0.5000000 0.1767767 -0.4330127), wk = 0.0125000 k( 31) = ( -0.5000000 0.1767767 -0.0866025), wk = 0.0250000 k( 32) = ( -0.5000000 0.1767767 0.2598076), wk = 0.0250000 k( 33) = ( -0.5000000 0.4419417 -0.2165064), wk = 0.0250000 k( 34) = ( -0.5000000 0.4419417 0.1299038), wk = 0.0250000 k( 35) = ( -0.5000000 0.4419417 0.4763140), wk = 0.0250000 k( 36) = ( -0.5000000 0.4419417 -0.9093267), wk = 0.0250000 k( 37) = ( -0.5000000 0.4419417 -0.5629165), wk = 0.0250000 k( 38) = ( -0.5000000 -0.3535534 -0.8660254), wk = 0.0125000 k( 39) = ( -0.5000000 -0.3535534 -0.5196152), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3535534 -0.1732051), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 129763 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 75193 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 288, 86) NL pseudopotentials 0.60 Mb ( 144, 272) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.01 Mb ( 1804) G-vector shells 0.00 Mb ( 637) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.51 Mb ( 288, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.71 Mb ( 272, 2, 86) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 71.98864, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 14.3 secs per-process dynamical memory: 11.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 4.5 total cpu time spent up to now is 51.2 secs total energy = -702.09671205 Ry Harris-Foulkes estimate = -702.18902133 Ry estimated scf accuracy < 0.16826966 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 3.9 total cpu time spent up to now is 73.2 secs total energy = -702.09666784 Ry Harris-Foulkes estimate = -702.21872832 Ry estimated scf accuracy < 0.25025934 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 2.9 total cpu time spent up to now is 92.4 secs total energy = -702.15608876 Ry Harris-Foulkes estimate = -702.15965076 Ry estimated scf accuracy < 0.00940020 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 4.6 total cpu time spent up to now is 113.7 secs total energy = -702.15784383 Ry Harris-Foulkes estimate = -702.15897477 Ry estimated scf accuracy < 0.00227826 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 2.7 total cpu time spent up to now is 132.2 secs total energy = -702.15833249 Ry Harris-Foulkes estimate = -702.15833696 Ry estimated scf accuracy < 0.00002741 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 4.0 total cpu time spent up to now is 155.4 secs total energy = -702.15834863 Ry Harris-Foulkes estimate = -702.15834909 Ry estimated scf accuracy < 0.00000233 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-09, avg # of iterations = 2.1 total cpu time spent up to now is 173.5 secs total energy = -702.15834918 Ry Harris-Foulkes estimate = -702.15834912 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 3.1 total cpu time spent up to now is 192.6 secs total energy = -702.15834924 Ry Harris-Foulkes estimate = -702.15834924 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 2.3 total cpu time spent up to now is 213.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9447 PWs) bands (ev): -16.1671 -16.1671 -16.1655 -16.1655 -16.1636 -16.1636 -16.1592 -16.1592 -15.1488 -15.1488 -15.1427 -15.1427 -15.1257 -15.1257 -15.1243 -15.1243 -15.1238 -15.1238 -15.1200 -15.1200 -5.1643 -5.1643 -3.0947 -3.0947 -3.0716 -3.0716 -3.0716 -3.0716 -1.6996 -1.6996 -1.1403 -1.1403 -1.1335 -1.1335 -1.0248 -1.0248 -0.9829 -0.9829 -0.8227 -0.8227 -0.7859 -0.7859 -0.7689 -0.7689 -0.6468 -0.6468 -0.6459 -0.6459 -0.5881 -0.5881 -0.3577 -0.3577 1.0571 1.0571 2.7280 2.7280 2.8591 2.8591 2.9244 2.9244 3.0348 3.0348 3.6976 3.6976 3.8743 3.8743 5.7486 5.7486 6.1367 6.1367 6.4366 6.4366 6.4443 6.4443 7.0100 7.0100 7.2472 7.2472 8.3143 8.3143 8.7322 8.7322 8.7385 8.7385 9.8408 9.8408 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 0.3877 0.3877 0.2648 0.2648 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 0.3464 ( 9389 PWs) bands (ev): -16.1674 -16.1662 -16.1657 -16.1651 -16.1637 -16.1630 -16.1598 -16.1596 -15.1495 -15.1466 -15.1447 -15.1414 -15.1269 -15.1259 -15.1256 -15.1247 -15.1227 -15.1223 -15.1201 -15.1199 -4.9409 -4.9401 -3.4067 -3.4060 -3.3135 -3.3092 -3.0947 -3.0919 -1.4607 -1.4496 -1.1803 -1.1665 -1.1464 -1.1103 -1.0724 -1.0580 -0.9928 -0.9539 -0.8719 -0.8587 -0.7919 -0.7810 -0.7715 -0.7602 -0.7385 -0.7278 -0.6484 -0.6470 -0.5960 -0.5851 -0.0869 -0.0337 1.0838 1.1095 2.6096 2.6209 2.7629 2.8417 3.0441 3.0631 3.5978 3.6123 3.7769 3.8337 3.9985 4.0819 4.2951 4.3634 5.1733 5.3511 6.0411 6.0865 7.2292 7.2654 7.3242 7.4462 8.4195 8.5085 8.7059 8.7784 8.8717 8.9086 9.0012 9.0989 9.4100 9.4195 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 0.0000 0.0000 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 0.6928 ( 9416 PWs) bands (ev): -16.1671 -16.1664 -16.1653 -16.1648 -16.1628 -16.1622 -16.1612 -16.1608 -15.1488 -15.1469 -15.1437 -15.1416 -15.1279 -15.1276 -15.1258 -15.1253 -15.1213 -15.1209 -15.1203 -15.1202 -4.3719 -4.3689 -3.8597 -3.8562 -3.5675 -3.5603 -3.3421 -3.3340 -1.2313 -1.2006 -1.1969 -1.1859 -1.1268 -1.1047 -1.1005 -1.0728 -0.9796 -0.8897 -0.8846 -0.8498 -0.8030 -0.7755 -0.7740 -0.7658 -0.7435 -0.7429 -0.7252 -0.7185 -0.4918 -0.4481 -0.1786 -0.1496 1.0535 1.1236 1.9144 1.9792 2.5364 2.6415 3.5100 3.5199 4.1092 4.2668 4.3425 4.4209 4.5620 4.6096 4.7802 4.8020 5.1582 5.1593 5.5408 5.6076 6.9192 6.9412 6.9924 7.1078 8.0590 8.0626 8.2486 8.2563 9.2808 9.3729 9.4336 9.4619 9.5412 9.6098 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 0.0000 0.0000 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 0.2652 0.2165 ( 9375 PWs) bands (ev): -16.1673 -16.1667 -16.1655 -16.1649 -16.1639 -16.1630 -16.1598 -16.1596 -15.1492 -15.1471 -15.1443 -15.1419 -15.1267 -15.1261 -15.1250 -15.1246 -15.1230 -15.1224 -15.1202 -15.1199 -4.9438 -4.9433 -3.4585 -3.4536 -3.2632 -3.2555 -3.1540 -3.1493 -1.4469 -1.4311 -1.1772 -1.1545 -1.1408 -1.1337 -1.0723 -1.0673 -0.9836 -0.9364 -0.8854 -0.8494 -0.7946 -0.7841 -0.7749 -0.7583 -0.7574 -0.7270 -0.6693 -0.6580 -0.5460 -0.5098 0.0129 0.0628 1.2456 1.2670 2.4444 2.5506 2.7731 2.8707 3.0886 3.2559 3.3565 3.4599 3.7904 3.8365 3.9232 4.0307 4.2088 4.3123 5.2169 5.3828 5.7924 5.8889 7.4330 7.6168 7.6381 7.7283 8.0204 8.0919 8.2764 8.3194 8.4015 8.4499 9.2831 9.3359 9.4288 9.5227 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 0.0000 0.0000 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 0.2652 0.5629 ( 9399 PWs) bands (ev): -16.1672 -16.1664 -16.1657 -16.1644 -16.1633 -16.1625 -16.1606 -16.1604 -15.1490 -15.1463 -15.1446 -15.1417 -15.1275 -15.1270 -15.1262 -15.1242 -15.1221 -15.1216 -15.1201 -15.1200 -4.5116 -4.5097 -3.8788 -3.8752 -3.5290 -3.5215 -3.2199 -3.2121 -1.2596 -1.2467 -1.2067 -1.1895 -1.1458 -1.1225 -1.1044 -1.0734 -0.9708 -0.9168 -0.8890 -0.8594 -0.8021 -0.7890 -0.7792 -0.7754 -0.7602 -0.7442 -0.7018 -0.6835 -0.4943 -0.4706 0.2106 0.2356 1.2427 1.2792 2.2643 2.2938 2.6179 2.7026 3.1428 3.1934 3.7269 3.7742 3.8072 3.9052 4.2538 4.4680 4.6153 4.7378 4.8597 4.9597 5.1328 5.2000 7.4724 7.5813 7.6078 7.6937 8.2226 8.2838 8.6803 8.7278 8.9921 9.0268 9.3423 9.3776 9.6154 9.6532 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 0.0000 0.0000 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 0.2652 0.9093 ( 9413 PWs) bands (ev): -16.1669 -16.1667 -16.1656 -16.1643 -16.1627 -16.1621 -16.1613 -16.1610 -15.1486 -15.1467 -15.1439 -15.1420 -15.1278 -15.1274 -15.1265 -15.1242 -15.1216 -15.1215 -15.1202 -15.1200 -4.2345 -4.2318 -3.9814 -3.9799 -3.5769 -3.5690 -3.4473 -3.4413 -1.2286 -1.2234 -1.2111 -1.1802 -1.1359 -1.1275 -1.1035 -1.0764 -0.9598 -0.8945 -0.8837 -0.8468 -0.7960 -0.7908 -0.7756 -0.7592 -0.7585 -0.7510 -0.7322 -0.7266 -0.3172 -0.3064 0.0424 0.0546 1.2498 1.2748 1.4783 1.5031 3.0618 3.1328 3.3216 3.3657 3.8064 3.8830 4.2979 4.3410 4.6202 4.6662 4.8653 4.9048 5.0157 5.0770 5.3976 5.4240 6.6140 6.6559 7.3002 7.3677 8.4072 8.4552 8.5290 8.5780 8.9965 9.0263 9.2041 9.2291 9.5512 9.5853 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 0.0000 0.0000 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 0.2652-0.4763 ( 9397 PWs) bands (ev): -16.1673 -16.1664 -16.1656 -16.1646 -16.1636 -16.1627 -16.1604 -16.1601 -15.1491 -15.1463 -15.1447 -15.1417 -15.1274 -15.1268 -15.1259 -15.1243 -15.1224 -15.1217 -15.1201 -15.1200 -4.6415 -4.6401 -3.7900 -3.7862 -3.4621 -3.4554 -3.1808 -3.1742 -1.2936 -1.2829 -1.2043 -1.1858 -1.1470 -1.1254 -1.0996 -1.0777 -0.9700 -0.9302 -0.8906 -0.8629 -0.7975 -0.7868 -0.7832 -0.7738 -0.7623 -0.7433 -0.6890 -0.6699 -0.5071 -0.4926 0.2241 0.2593 1.2753 1.3107 2.6061 2.6223 2.6532 2.6980 2.9084 2.9620 3.4227 3.4970 3.6531 3.7183 4.3465 4.4705 4.5857 4.6543 4.8781 5.0386 5.1744 5.2237 7.4869 7.5908 7.7335 7.8285 8.1922 8.2608 8.5736 8.6165 9.0234 9.0469 9.2992 9.3456 9.7643 9.8225 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 0.0000 0.0000 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 0.2652-0.1299 ( 9387 PWs) bands (ev): -16.1673 -16.1668 -16.1654 -16.1650 -16.1639 -16.1630 -16.1597 -16.1595 -15.1492 -15.1473 -15.1441 -15.1420 -15.1265 -15.1260 -15.1250 -15.1245 -15.1231 -15.1226 -15.1201 -15.1199 -4.9985 -4.9980 -3.3687 -3.3641 -3.2316 -3.2210 -3.1490 -3.1403 -1.4852 -1.4730 -1.1690 -1.1506 -1.1384 -1.1277 -1.0634 -1.0560 -0.9884 -0.9385 -0.8766 -0.8455 -0.7922 -0.7812 -0.7751 -0.7570 -0.7431 -0.7125 -0.6658 -0.6553 -0.5629 -0.5264 -0.0977 -0.0484 1.1998 1.2170 2.5049 2.6071 2.7536 2.8595 3.1216 3.2322 3.3931 3.4720 3.7770 3.8538 3.9445 3.9861 4.2805 4.3381 5.4441 5.5833 5.9929 6.0564 7.2633 7.3652 7.4251 7.4896 7.8949 7.9499 8.2089 8.2689 8.4679 8.5084 9.0921 9.1643 9.2956 9.3760 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 0.0000 0.0000 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 = 0.0000-0.5303-0.4330 ( 9398 PWs) bands (ev): -16.1669 -16.1669 -16.1651 -16.1651 -16.1630 -16.1630 -16.1603 -16.1603 -15.1479 -15.1479 -15.1431 -15.1431 -15.1272 -15.1272 -15.1249 -15.1249 -15.1219 -15.1219 -15.1201 -15.1201 -4.4976 -4.4976 -4.0538 -4.0538 -3.3968 -3.3968 -3.2176 -3.2176 -1.2674 -1.2674 -1.2116 -1.2116 -1.1435 -1.1435 -1.1007 -1.1007 -0.9334 -0.9334 -0.8858 -0.8858 -0.7965 -0.7965 -0.7879 -0.7879 -0.7539 -0.7539 -0.6819 -0.6819 -0.4147 -0.4147 0.4837 0.4837 1.7568 1.7568 2.3741 2.3741 2.5559 2.5559 2.6977 2.6977 3.6601 3.6601 3.7674 3.7674 3.9739 3.9739 4.3429 4.3429 4.7453 4.7453 5.1774 5.1774 7.8757 7.8757 8.0746 8.0746 8.2722 8.2722 9.0267 9.0267 9.1148 9.1148 9.1569 9.1569 9.8444 9.8444 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 0.0000 0.0000 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 = 0.0000-0.5303-0.0866 ( 9390 PWs) bands (ev): -16.1670 -16.1668 -16.1657 -16.1644 -16.1635 -16.1626 -16.1604 -16.1603 -15.1488 -15.1464 -15.1446 -15.1422 -15.1270 -15.1269 -15.1261 -15.1238 -15.1223 -15.1221 -15.1201 -15.1199 -4.6491 -4.6479 -3.7342 -3.7316 -3.4446 -3.4345 -3.2894 -3.2809 -1.2957 -1.2869 -1.2041 -1.1784 -1.1391 -1.1211 -1.0971 -1.0709 -0.9597 -0.9387 -0.8764 -0.8618 -0.7906 -0.7834 -0.7765 -0.7590 -0.7578 -0.7420 -0.7108 -0.6987 -0.4193 -0.3938 0.1315 0.1641 1.2846 1.3163 2.4858 2.4932 2.8404 2.9149 2.9977 3.0498 3.3362 3.4245 3.8910 3.9433 4.1974 4.2316 4.4708 4.5221 5.1807 5.2536 5.6508 5.6813 6.9433 7.0164 7.3692 7.4146 7.8335 7.8461 8.1045 8.1237 9.1215 9.2013 9.4402 9.5167 9.6721 9.7065 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 0.0000 0.0000 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 = 0.0000-0.5303 0.2598 ( 9391 PWs) bands (ev): -16.1670 -16.1668 -16.1655 -16.1646 -16.1633 -16.1627 -16.1604 -16.1603 -15.1485 -15.1472 -15.1439 -15.1425 -15.1272 -15.1270 -15.1256 -15.1242 -15.1222 -15.1219 -15.1201 -15.1200 -4.5699 -4.5688 -3.9253 -3.9233 -3.4330 -3.4254 -3.2231 -3.2153 -1.2869 -1.2674 -1.2163 -1.1875 -1.1436 -1.1329 -1.1035 -1.0862 -0.9479 -0.9297 -0.8888 -0.8700 -0.7977 -0.7919 -0.7849 -0.7754 -0.7547 -0.7510 -0.6894 -0.6821 -0.4494 -0.4168 0.3627 0.3785 1.5212 1.5521 2.4334 2.4472 2.5914 2.6940 2.8103 2.8956 3.5800 3.6911 3.7621 3.7998 4.1251 4.1977 4.3848 4.4335 4.6080 4.7520 5.3638 5.4494 7.5644 7.6377 7.7654 7.8141 8.1300 8.1983 8.6834 8.7647 9.0625 9.1366 9.3052 9.3278 9.6404 9.7031 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 0.0000 0.0000 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 = 0.2500-0.0884 0.2165 ( 9375 PWs) bands (ev): -16.1673 -16.1667 -16.1655 -16.1649 -16.1639 -16.1630 -16.1598 -16.1596 -15.1492 -15.1471 -15.1443 -15.1419 -15.1267 -15.1261 -15.1250 -15.1246 -15.1230 -15.1224 -15.1202 -15.1199 -4.9438 -4.9433 -3.4585 -3.4536 -3.2632 -3.2555 -3.1540 -3.1492 -1.4469 -1.4311 -1.1772 -1.1545 -1.1408 -1.1337 -1.0723 -1.0673 -0.9836 -0.9364 -0.8854 -0.8494 -0.7946 -0.7841 -0.7749 -0.7583 -0.7574 -0.7270 -0.6693 -0.6580 -0.5460 -0.5098 0.0129 0.0628 1.2456 1.2670 2.4444 2.5506 2.7731 2.8707 3.0886 3.2559 3.3565 3.4599 3.7904 3.8365 3.9232 4.0307 4.2088 4.3123 5.2169 5.3828 5.7924 5.8889 7.4330 7.6168 7.6381 7.7283 8.0204 8.0919 8.2764 8.3194 8.4015 8.4499 9.2831 9.3359 9.4287 9.5225 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 0.0000 0.0000 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 = 0.2500-0.0884 0.5629 ( 9399 PWs) bands (ev): -16.1672 -16.1664 -16.1657 -16.1644 -16.1633 -16.1625 -16.1606 -16.1604 -15.1490 -15.1463 -15.1446 -15.1417 -15.1275 -15.1270 -15.1262 -15.1242 -15.1221 -15.1216 -15.1201 -15.1200 -4.5116 -4.5097 -3.8788 -3.8752 -3.5290 -3.5215 -3.2199 -3.2121 -1.2596 -1.2467 -1.2067 -1.1895 -1.1458 -1.1225 -1.1044 -1.0734 -0.9708 -0.9168 -0.8890 -0.8594 -0.8021 -0.7890 -0.7792 -0.7754 -0.7602 -0.7442 -0.7018 -0.6835 -0.4943 -0.4706 0.2106 0.2356 1.2427 1.2792 2.2643 2.2938 2.6179 2.7026 3.1428 3.1934 3.7269 3.7742 3.8072 3.9052 4.2538 4.4680 4.6153 4.7378 4.8597 4.9597 5.1328 5.2000 7.4724 7.5813 7.6078 7.6937 8.2226 8.2838 8.6803 8.7278 8.9921 9.0268 9.3423 9.3776 9.6155 9.6532 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 0.0000 0.0000 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 = 0.2500-0.0884 0.9093 ( 9413 PWs) bands (ev): -16.1669 -16.1667 -16.1656 -16.1643 -16.1627 -16.1621 -16.1613 -16.1610 -15.1486 -15.1467 -15.1439 -15.1420 -15.1278 -15.1274 -15.1265 -15.1242 -15.1216 -15.1215 -15.1202 -15.1200 -4.2345 -4.2318 -3.9814 -3.9799 -3.5769 -3.5690 -3.4473 -3.4413 -1.2286 -1.2234 -1.2111 -1.1802 -1.1359 -1.1275 -1.1035 -1.0764 -0.9598 -0.8945 -0.8837 -0.8468 -0.7960 -0.7908 -0.7756 -0.7592 -0.7585 -0.7510 -0.7322 -0.7266 -0.3172 -0.3064 0.0424 0.0546 1.2498 1.2748 1.4783 1.5031 3.0618 3.1328 3.3216 3.3657 3.8064 3.8830 4.2979 4.3410 4.6202 4.6662 4.8653 4.9048 5.0157 5.0770 5.3976 5.4240 6.6140 6.6559 7.3002 7.3677 8.4072 8.4552 8.5290 8.5780 8.9965 9.0263 9.2041 9.2291 9.5512 9.5853 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 0.0000 0.0000 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 = 0.2500-0.0884-0.4763 ( 9397 PWs) bands (ev): -16.1673 -16.1664 -16.1656 -16.1646 -16.1636 -16.1627 -16.1604 -16.1601 -15.1491 -15.1463 -15.1447 -15.1417 -15.1274 -15.1268 -15.1259 -15.1243 -15.1224 -15.1217 -15.1201 -15.1200 -4.6415 -4.6401 -3.7900 -3.7862 -3.4621 -3.4554 -3.1808 -3.1742 -1.2936 -1.2829 -1.2043 -1.1858 -1.1470 -1.1254 -1.0996 -1.0777 -0.9700 -0.9302 -0.8906 -0.8629 -0.7975 -0.7868 -0.7832 -0.7738 -0.7623 -0.7433 -0.6890 -0.6699 -0.5071 -0.4926 0.2241 0.2593 1.2753 1.3107 2.6061 2.6223 2.6532 2.6980 2.9084 2.9620 3.4227 3.4970 3.6531 3.7183 4.3465 4.4705 4.5857 4.6543 4.8781 5.0386 5.1744 5.2237 7.4869 7.5908 7.7335 7.8285 8.1922 8.2608 8.5736 8.6165 9.0234 9.0469 9.2992 9.3456 9.7643 9.8225 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 0.0000 0.0000 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 = 0.2500-0.0884-0.1299 ( 9387 PWs) bands (ev): -16.1673 -16.1668 -16.1654 -16.1650 -16.1639 -16.1630 -16.1597 -16.1595 -15.1492 -15.1473 -15.1441 -15.1420 -15.1265 -15.1260 -15.1250 -15.1245 -15.1231 -15.1226 -15.1201 -15.1199 -4.9985 -4.9980 -3.3687 -3.3641 -3.2316 -3.2210 -3.1490 -3.1402 -1.4852 -1.4730 -1.1690 -1.1506 -1.1384 -1.1277 -1.0634 -1.0560 -0.9884 -0.9385 -0.8766 -0.8455 -0.7922 -0.7812 -0.7751 -0.7570 -0.7431 -0.7125 -0.6658 -0.6553 -0.5629 -0.5264 -0.0977 -0.0484 1.1998 1.2170 2.5049 2.6071 2.7536 2.8595 3.1216 3.2322 3.3931 3.4720 3.7770 3.8538 3.9445 3.9861 4.2805 4.3381 5.4441 5.5833 5.9929 6.0564 7.2633 7.3652 7.4251 7.4896 7.8949 7.9499 8.2089 8.2689 8.4679 8.5084 9.0921 9.1643 9.2956 9.3760 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 0.0000 0.0000 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 0.1768 0.4330 ( 9390 PWs) bands (ev): -16.1670 -16.1667 -16.1658 -16.1643 -16.1634 -16.1627 -16.1605 -16.1602 -15.1489 -15.1462 -15.1448 -15.1422 -15.1270 -15.1269 -15.1262 -15.1237 -15.1223 -15.1223 -15.1201 -15.1199 -4.6602 -4.6590 -3.7017 -3.7000 -3.4258 -3.4207 -3.3177 -3.3155 -1.2939 -1.2930 -1.2023 -1.1781 -1.1379 -1.1197 -1.0962 -1.0679 -0.9610 -0.9410 -0.8720 -0.8632 -0.7894 -0.7798 -0.7722 -0.7635 -0.7549 -0.7409 -0.7099 -0.7090 -0.3932 -0.3848 0.0809 0.1182 1.2529 1.2841 2.4933 2.4936 2.9531 2.9862 3.0111 3.0686 3.2338 3.3263 3.9186 3.9740 4.2118 4.2309 4.5195 4.5302 5.3318 5.3554 5.7451 5.7471 6.7992 6.8103 7.2916 7.3326 7.7853 7.7952 8.0142 8.0249 9.2063 9.2571 9.4009 9.4344 9.7182 9.7696 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 0.0000 0.0000 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 0.1768 0.7794 ( 9440 PWs) bands (ev): -16.1667 -16.1663 -16.1663 -16.1640 -16.1627 -16.1621 -16.1613 -16.1611 -15.1491 -15.1452 -15.1452 -15.1414 -15.1276 -15.1276 -15.1274 -15.1231 -15.1225 -15.1217 -15.1198 -15.1198 -4.1714 -4.1682 -4.0011 -3.9987 -3.5668 -3.5598 -3.4587 -3.4542 -1.2216 -1.2191 -1.2010 -1.1503 -1.1213 -1.1175 -1.1024 -1.0797 -0.9869 -0.9006 -0.8435 -0.8416 -0.7979 -0.7933 -0.7772 -0.7620 -0.7574 -0.7474 -0.7391 -0.7368 -0.3584 -0.3401 -0.1288 -0.1081 1.0894 1.1143 1.2768 1.2978 3.4888 3.5153 3.6981 3.7112 3.8014 3.8890 4.1068 4.1992 4.8909 4.9012 4.9362 4.9868 5.0430 5.1066 5.2359 5.3042 7.0035 7.1630 7.2262 7.2927 7.9223 7.9658 8.0527 8.0794 9.1192 9.1581 9.3277 9.3626 9.5334 9.6208 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 0.0000 0.0000 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 0.1768 1.1258 ( 9404 PWs) bands (ev): -16.1669 -16.1665 -16.1661 -16.1640 -16.1631 -16.1625 -16.1609 -16.1607 -15.1490 -15.1456 -15.1451 -15.1417 -15.1274 -15.1273 -15.1269 -15.1233 -15.1224 -15.1219 -15.1199 -15.1198 -4.4081 -4.4058 -3.8500 -3.8496 -3.5567 -3.5506 -3.3603 -3.3588 -1.2437 -1.2328 -1.2067 -1.1701 -1.1392 -1.1202 -1.1032 -1.0654 -0.9765 -0.9162 -0.8662 -0.8512 -0.7994 -0.7853 -0.7733 -0.7620 -0.7609 -0.7450 -0.7206 -0.7165 -0.4311 -0.4203 0.0638 0.0879 1.1149 1.1401 1.7528 1.7666 3.1395 3.1565 3.4247 3.4486 3.5927 3.6622 4.2112 4.2665 4.5222 4.5400 4.7587 4.7793 4.9032 5.0627 5.4822 5.5309 6.8552 6.9519 7.4008 7.4356 8.0491 8.0664 8.2309 8.2457 9.1318 9.1596 9.3345 9.3347 9.6613 9.6700 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 0.0000 0.0000 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 0.1768-0.2598 ( 9385 PWs) bands (ev): -16.1670 -16.1669 -16.1657 -16.1647 -16.1635 -16.1628 -16.1601 -16.1599 -15.1486 -15.1469 -15.1444 -15.1428 -15.1265 -15.1264 -15.1254 -15.1242 -15.1226 -15.1222 -15.1203 -15.1200 -4.8576 -4.8570 -3.6351 -3.6328 -3.2448 -3.2403 -3.2258 -3.2215 -1.3632 -1.3576 -1.1808 -1.1636 -1.1260 -1.1247 -1.0805 -1.0534 -0.9602 -0.9487 -0.8719 -0.8652 -0.7836 -0.7815 -0.7679 -0.7621 -0.7334 -0.7281 -0.6935 -0.6915 -0.4361 -0.4118 -0.0996 -0.0581 1.3763 1.4058 2.8197 2.8462 2.8820 2.9331 3.2503 3.2913 3.3143 3.3549 3.7005 3.7602 3.9321 4.0109 4.2698 4.2864 5.3916 5.4634 5.8212 5.8235 7.0512 7.1174 7.2001 7.2291 7.7405 7.7568 7.7918 7.8231 8.5035 8.5042 8.8777 8.9009 9.3641 9.3690 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 0.0000 0.0000 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 0.1768 0.0866 ( 9405 PWs) bands (ev): -16.1670 -16.1670 -16.1655 -16.1652 -16.1633 -16.1630 -16.1599 -16.1598 -15.1482 -15.1476 -15.1440 -15.1434 -15.1260 -15.1260 -15.1249 -15.1246 -15.1228 -15.1225 -15.1202 -15.1201 -4.9633 -4.9632 -3.6423 -3.6415 -3.1096 -3.1083 -3.1024 -3.1011 -1.4118 -1.4090 -1.1554 -1.1528 -1.1274 -1.1180 -1.0551 -1.0366 -0.9576 -0.9375 -0.8726 -0.8607 -0.7838 -0.7829 -0.7690 -0.7667 -0.6826 -0.6814 -0.6542 -0.6497 -0.5418 -0.5247 -0.3385 -0.3138 1.4142 1.4262 2.9309 2.9560 3.0080 3.0294 3.2635 3.2694 3.3530 3.3674 3.8788 3.9526 4.0573 4.0797 4.2409 4.2526 5.3717 5.4550 5.7222 5.7390 6.9511 7.0022 7.3301 7.4238 7.5757 7.6079 7.9788 8.0227 8.1130 8.1213 8.4018 8.4079 8.7817 8.7911 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 0.0000 0.0000 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 = 0.2500-0.6187-0.2165 ( 9402 PWs) bands (ev): -16.1671 -16.1664 -16.1657 -16.1645 -16.1632 -16.1623 -16.1609 -16.1605 -15.1488 -15.1465 -15.1443 -15.1418 -15.1276 -15.1272 -15.1264 -15.1243 -15.1219 -15.1214 -15.1201 -15.1200 -4.3855 -4.3829 -3.9432 -3.9397 -3.5765 -3.5680 -3.2847 -3.2763 -1.2433 -1.2283 -1.2063 -1.1858 -1.1424 -1.1216 -1.1064 -1.0713 -0.9706 -0.9018 -0.8884 -0.8511 -0.8041 -0.7895 -0.7771 -0.7723 -0.7584 -0.7453 -0.7169 -0.7016 -0.4547 -0.4252 0.1654 0.1805 1.2171 1.2539 1.9189 1.9560 2.7018 2.7912 3.4165 3.4433 3.8498 3.8748 4.0225 4.1276 4.2396 4.4329 4.6631 4.7623 4.9126 4.9770 5.1687 5.2411 7.2632 7.3622 7.5054 7.5933 8.2685 8.3265 8.7112 8.7586 8.9947 9.0505 9.3401 9.3652 9.4044 9.4753 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 0.0000 0.0000 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 = 0.2500-0.6187 0.1299 ( 9404 PWs) bands (ev): -16.1670 -16.1663 -16.1659 -16.1645 -16.1632 -16.1622 -16.1610 -16.1606 -15.1489 -15.1463 -15.1444 -15.1416 -15.1277 -15.1272 -15.1266 -15.1242 -15.1218 -15.1215 -15.1200 -15.1200 -4.4068 -4.4042 -3.8782 -3.8747 -3.5668 -3.5589 -3.3045 -3.2973 -1.2406 -1.2216 -1.2029 -1.1764 -1.1402 -1.1138 -1.0981 -1.0746 -0.9802 -0.9051 -0.8781 -0.8496 -0.8048 -0.7861 -0.7733 -0.7698 -0.7541 -0.7457 -0.7219 -0.7055 -0.4837 -0.4559 0.0239 0.0437 1.0946 1.1395 1.9132 1.9528 2.7003 2.7860 3.5701 3.6014 3.9257 3.9680 4.1230 4.1871 4.3712 4.5152 4.6881 4.7663 4.9477 5.0107 5.3037 5.3954 7.2047 7.3027 7.3383 7.4430 8.2166 8.2743 8.3488 8.3875 9.0005 9.0329 9.3587 9.3594 9.4846 9.5533 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 0.0000 0.0000 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 = 0.2500-0.6187 0.4763 ( 9405 PWs) bands (ev): -16.1672 -16.1665 -16.1657 -16.1647 -16.1631 -16.1623 -16.1608 -16.1604 -15.1481 -15.1471 -15.1441 -15.1430 -15.1273 -15.1267 -15.1256 -15.1245 -15.1220 -15.1214 -15.1204 -15.1201 -4.4675 -4.4665 -3.9892 -3.9866 -3.6158 -3.6089 -3.1610 -3.1514 -1.2718 -1.2457 -1.2258 -1.1939 -1.1420 -1.1311 -1.1065 -1.0511 -0.9556 -0.9200 -0.8945 -0.8557 -0.8000 -0.7885 -0.7807 -0.7662 -0.7588 -0.7385 -0.6919 -0.6817 -0.4415 -0.3795 0.4323 0.4557 1.6413 1.6709 2.2287 2.2582 2.6776 2.7753 3.1403 3.1758 3.5895 3.6190 3.7154 3.7722 3.9776 4.0548 4.3871 4.5047 4.5537 4.6437 5.5441 5.5754 7.2375 7.3440 7.5970 7.6915 7.9747 8.0184 8.4353 8.4987 8.8309 8.8978 9.3885 9.4199 9.4786 9.5526 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 0.0000 0.0000 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 = 0.2500-0.6187-0.9093 ( 9407 PWs) bands (ev): -16.1670 -16.1666 -16.1659 -16.1652 -16.1627 -16.1621 -16.1607 -16.1604 -15.1476 -15.1468 -15.1447 -15.1440 -15.1265 -15.1262 -15.1253 -15.1247 -15.1220 -15.1215 -15.1206 -15.1203 -4.6686 -4.6681 -4.0143 -4.0132 -3.2590 -3.2542 -3.1706 -3.1647 -1.2929 -1.2857 -1.2022 -1.1862 -1.1251 -1.1091 -1.0836 -1.0512 -0.9553 -0.9442 -0.8846 -0.8750 -0.7901 -0.7826 -0.7713 -0.7658 -0.7331 -0.7128 -0.7080 -0.6912 -0.3639 -0.3217 -0.1368 -0.1010 1.7681 1.8061 2.8503 2.8808 3.0445 3.1011 3.1980 3.2471 3.4990 3.5247 3.7032 3.7252 4.0248 4.1415 4.3677 4.4353 4.8605 5.0013 5.2473 5.3342 7.0309 7.0704 7.1216 7.1438 7.6495 7.6835 7.7660 7.8167 8.1346 8.1688 8.4080 8.4927 8.9149 8.9665 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 0.0000 0.0000 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 = 0.2500-0.6187-0.5629 ( 9410 PWs) bands (ev): -16.1671 -16.1665 -16.1658 -16.1648 -16.1630 -16.1622 -16.1608 -16.1604 -15.1478 -15.1473 -15.1441 -15.1435 -15.1271 -15.1265 -15.1254 -15.1245 -15.1221 -15.1214 -15.1205 -15.1202 -4.5384 -4.5377 -3.9778 -3.9759 -3.5710 -3.5656 -3.1204 -3.1113 -1.2815 -1.2579 -1.2217 -1.1897 -1.1389 -1.1265 -1.1026 -1.0409 -0.9565 -0.9293 -0.8930 -0.8557 -0.8026 -0.7823 -0.7782 -0.7631 -0.7587 -0.7354 -0.6754 -0.6624 -0.4877 -0.4138 0.3595 0.3867 1.6952 1.7388 2.4621 2.5021 2.7053 2.7996 3.1743 3.1972 3.5910 3.5940 3.6936 3.7702 3.8863 3.9461 4.3686 4.4642 4.5151 4.5805 5.5689 5.6241 7.1655 7.2696 7.5401 7.5991 7.8395 7.9230 8.2331 8.2912 8.6562 8.7043 9.1293 9.1671 9.2782 9.3346 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 0.0000 0.0000 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 = 0.2500-0.3536 0.0000 ( 9363 PWs) bands (ev): -16.1673 -16.1661 -16.1656 -16.1652 -16.1638 -16.1627 -16.1602 -16.1598 -15.1494 -15.1459 -15.1453 -15.1413 -15.1272 -15.1264 -15.1258 -15.1249 -15.1223 -15.1219 -15.1201 -15.1199 -4.8215 -4.8204 -3.5294 -3.5279 -3.4015 -3.3965 -3.1232 -3.1187 -1.3690 -1.3638 -1.1905 -1.1765 -1.1485 -1.1042 -1.0844 -1.0639 -0.9791 -0.9669 -0.8749 -0.8623 -0.7944 -0.7778 -0.7707 -0.7647 -0.7434 -0.7381 -0.6662 -0.6601 -0.5836 -0.5762 -0.0637 -0.0165 1.0539 1.0944 2.4932 2.5523 2.9865 3.0505 3.2320 3.2506 3.2961 3.3179 3.7598 3.8509 4.2319 4.3014 4.4797 4.4876 4.8689 5.0221 5.9301 5.9721 7.2771 7.3160 7.3887 7.5234 8.3591 8.4154 8.6457 8.7440 8.9778 9.0677 9.1889 9.2168 9.3471 9.4152 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 0.0000 0.0000 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 = 0.2500-0.3536 0.3464 ( 9374 PWs) bands (ev): -16.1674 -16.1662 -16.1652 -16.1651 -16.1638 -16.1625 -16.1605 -16.1600 -15.1490 -15.1458 -15.1455 -15.1416 -15.1274 -15.1266 -15.1257 -15.1246 -15.1225 -15.1213 -15.1202 -15.1201 -4.6239 -4.6226 -3.7815 -3.7776 -3.6166 -3.6134 -3.0842 -3.0746 -1.2889 -1.2832 -1.2048 -1.1930 -1.1492 -1.1403 -1.1066 -1.0405 -0.9893 -0.9170 -0.9031 -0.8589 -0.7945 -0.7893 -0.7859 -0.7818 -0.7682 -0.7352 -0.6479 -0.6258 -0.5624 -0.5491 0.4489 0.4937 1.4380 1.4495 2.6187 2.6673 2.7773 2.8117 2.8940 2.9398 3.0162 3.1575 3.2421 3.2857 4.3630 4.5058 4.6995 4.8171 4.8441 4.8898 5.1366 5.1935 7.3675 7.4221 7.8448 7.8696 8.0851 8.1158 8.8743 8.9078 9.2267 9.3118 9.6723 9.6994 10.1384 10.1568 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 0.0000 0.0000 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 = 0.2500-0.3536 0.6928 ( 9411 PWs) bands (ev): -16.1672 -16.1665 -16.1654 -16.1649 -16.1627 -16.1622 -16.1610 -16.1607 -15.1481 -15.1469 -15.1444 -15.1429 -15.1274 -15.1269 -15.1255 -15.1248 -15.1217 -15.1209 -15.1206 -15.1204 -4.2854 -4.2831 -4.1303 -4.1276 -3.6671 -3.6628 -3.2041 -3.1957 -1.2502 -1.2362 -1.2173 -1.2142 -1.1428 -1.1326 -1.1059 -1.0551 -0.9498 -0.9222 -0.8891 -0.8523 -0.7988 -0.7876 -0.7825 -0.7636 -0.7629 -0.7361 -0.7124 -0.7059 -0.3408 -0.2913 0.4253 0.4415 1.6562 1.6815 1.9086 1.9459 2.8148 2.9084 3.3636 3.4504 3.4715 3.5467 3.7863 3.8788 3.9617 4.0496 4.3669 4.4362 4.9881 5.0272 5.1601 5.2366 7.2634 7.3699 7.6307 7.6936 7.9242 7.9580 8.6114 8.6730 8.7483 8.8128 9.1657 9.2413 9.3508 9.3884 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 0.0000 0.0000 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 =-0.5000 0.1768-0.4330 ( 9398 PWs) bands (ev): -16.1669 -16.1669 -16.1651 -16.1651 -16.1630 -16.1630 -16.1603 -16.1603 -15.1479 -15.1479 -15.1431 -15.1431 -15.1272 -15.1272 -15.1249 -15.1249 -15.1219 -15.1219 -15.1201 -15.1201 -4.4976 -4.4976 -4.0538 -4.0538 -3.3969 -3.3969 -3.2176 -3.2176 -1.2674 -1.2674 -1.2116 -1.2116 -1.1435 -1.1435 -1.1007 -1.1007 -0.9334 -0.9334 -0.8858 -0.8858 -0.7965 -0.7965 -0.7879 -0.7879 -0.7539 -0.7539 -0.6819 -0.6819 -0.4147 -0.4147 0.4837 0.4837 1.7568 1.7568 2.3741 2.3741 2.5559 2.5559 2.6977 2.6977 3.6601 3.6601 3.7674 3.7674 3.9739 3.9739 4.3429 4.3429 4.7453 4.7453 5.1774 5.1774 7.8757 7.8757 8.0746 8.0746 8.2722 8.2722 9.0267 9.0267 9.1148 9.1148 9.1569 9.1569 9.8444 9.8444 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 0.0000 0.0000 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 =-0.5000 0.1768-0.0866 ( 9390 PWs) bands (ev): -16.1670 -16.1668 -16.1657 -16.1644 -16.1635 -16.1626 -16.1604 -16.1603 -15.1488 -15.1464 -15.1446 -15.1422 -15.1270 -15.1269 -15.1261 -15.1238 -15.1223 -15.1221 -15.1201 -15.1199 -4.6491 -4.6479 -3.7342 -3.7316 -3.4446 -3.4345 -3.2894 -3.2808 -1.2957 -1.2869 -1.2041 -1.1784 -1.1391 -1.1211 -1.0971 -1.0709 -0.9597 -0.9387 -0.8764 -0.8618 -0.7906 -0.7834 -0.7765 -0.7590 -0.7578 -0.7420 -0.7108 -0.6987 -0.4193 -0.3938 0.1315 0.1641 1.2846 1.3163 2.4858 2.4932 2.8404 2.9149 2.9977 3.0498 3.3362 3.4245 3.8910 3.9433 4.1975 4.2316 4.4708 4.5221 5.1807 5.2536 5.6508 5.6813 6.9433 7.0164 7.3692 7.4146 7.8335 7.8461 8.1045 8.1237 9.1215 9.2013 9.4402 9.5167 9.6721 9.7065 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 0.0000 0.0000 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 =-0.5000 0.1768 0.2598 ( 9391 PWs) bands (ev): -16.1670 -16.1668 -16.1655 -16.1646 -16.1633 -16.1627 -16.1604 -16.1603 -15.1485 -15.1472 -15.1439 -15.1425 -15.1272 -15.1270 -15.1256 -15.1242 -15.1222 -15.1219 -15.1201 -15.1200 -4.5699 -4.5688 -3.9253 -3.9233 -3.4330 -3.4254 -3.2231 -3.2153 -1.2869 -1.2674 -1.2163 -1.1875 -1.1436 -1.1329 -1.1035 -1.0862 -0.9479 -0.9297 -0.8888 -0.8700 -0.7977 -0.7919 -0.7849 -0.7754 -0.7547 -0.7510 -0.6894 -0.6821 -0.4494 -0.4168 0.3627 0.3785 1.5212 1.5521 2.4334 2.4472 2.5914 2.6940 2.8103 2.8956 3.5800 3.6911 3.7621 3.7998 4.1251 4.1977 4.3848 4.4335 4.6080 4.7520 5.3638 5.4494 7.5644 7.6377 7.7654 7.8141 8.1300 8.1983 8.6834 8.7647 9.0625 9.1366 9.3052 9.3278 9.6404 9.7032 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 0.0000 0.0000 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 =-0.5000 0.4419-0.2165 ( 9402 PWs) bands (ev): -16.1671 -16.1664 -16.1657 -16.1645 -16.1632 -16.1623 -16.1609 -16.1605 -15.1488 -15.1465 -15.1443 -15.1418 -15.1276 -15.1272 -15.1264 -15.1243 -15.1219 -15.1214 -15.1201 -15.1200 -4.3855 -4.3829 -3.9432 -3.9397 -3.5765 -3.5680 -3.2847 -3.2763 -1.2433 -1.2283 -1.2063 -1.1858 -1.1424 -1.1216 -1.1064 -1.0713 -0.9706 -0.9018 -0.8884 -0.8511 -0.8041 -0.7895 -0.7771 -0.7723 -0.7584 -0.7453 -0.7169 -0.7016 -0.4547 -0.4252 0.1654 0.1805 1.2171 1.2539 1.9189 1.9560 2.7018 2.7912 3.4165 3.4433 3.8498 3.8748 4.0225 4.1275 4.2396 4.4329 4.6631 4.7623 4.9126 4.9770 5.1687 5.2411 7.2632 7.3622 7.5054 7.5933 8.2685 8.3265 8.7111 8.7586 8.9947 9.0505 9.3401 9.3652 9.4045 9.4754 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 0.0000 0.0000 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 =-0.5000 0.4419 0.1299 ( 9404 PWs) bands (ev): -16.1670 -16.1663 -16.1659 -16.1645 -16.1632 -16.1622 -16.1610 -16.1606 -15.1489 -15.1463 -15.1444 -15.1416 -15.1277 -15.1272 -15.1266 -15.1242 -15.1218 -15.1215 -15.1200 -15.1200 -4.4068 -4.4042 -3.8782 -3.8747 -3.5668 -3.5589 -3.3045 -3.2973 -1.2406 -1.2216 -1.2029 -1.1764 -1.1402 -1.1138 -1.0981 -1.0746 -0.9802 -0.9051 -0.8781 -0.8496 -0.8048 -0.7861 -0.7733 -0.7697 -0.7541 -0.7457 -0.7219 -0.7055 -0.4837 -0.4559 0.0239 0.0437 1.0946 1.1395 1.9132 1.9528 2.7003 2.7860 3.5702 3.6014 3.9257 3.9680 4.1230 4.1871 4.3712 4.5152 4.6881 4.7663 4.9477 5.0107 5.3037 5.3954 7.2047 7.3027 7.3383 7.4430 8.2166 8.2743 8.3488 8.3875 9.0005 9.0329 9.3587 9.3594 9.4846 9.5533 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 0.0000 0.0000 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 =-0.5000 0.4419 0.4763 ( 9405 PWs) bands (ev): -16.1672 -16.1665 -16.1657 -16.1647 -16.1631 -16.1623 -16.1608 -16.1604 -15.1481 -15.1471 -15.1441 -15.1430 -15.1273 -15.1267 -15.1256 -15.1245 -15.1220 -15.1214 -15.1204 -15.1201 -4.4675 -4.4665 -3.9892 -3.9866 -3.6158 -3.6089 -3.1610 -3.1514 -1.2718 -1.2457 -1.2258 -1.1939 -1.1420 -1.1311 -1.1065 -1.0511 -0.9556 -0.9200 -0.8945 -0.8557 -0.8000 -0.7885 -0.7807 -0.7662 -0.7588 -0.7385 -0.6919 -0.6817 -0.4415 -0.3795 0.4323 0.4557 1.6413 1.6709 2.2287 2.2582 2.6776 2.7753 3.1403 3.1758 3.5894 3.6190 3.7154 3.7722 3.9776 4.0548 4.3871 4.5047 4.5537 4.6437 5.5441 5.5754 7.2375 7.3440 7.5970 7.6915 7.9747 8.0184 8.4353 8.4987 8.8309 8.8978 9.3885 9.4199 9.4786 9.5526 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 0.0000 0.0000 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 =-0.5000 0.4419-0.9093 ( 9407 PWs) bands (ev): -16.1670 -16.1666 -16.1659 -16.1652 -16.1627 -16.1621 -16.1607 -16.1604 -15.1476 -15.1468 -15.1447 -15.1440 -15.1265 -15.1262 -15.1253 -15.1247 -15.1220 -15.1215 -15.1206 -15.1203 -4.6686 -4.6681 -4.0143 -4.0132 -3.2590 -3.2542 -3.1706 -3.1647 -1.2929 -1.2857 -1.2022 -1.1862 -1.1251 -1.1091 -1.0836 -1.0512 -0.9553 -0.9442 -0.8846 -0.8750 -0.7901 -0.7826 -0.7713 -0.7658 -0.7331 -0.7128 -0.7080 -0.6912 -0.3639 -0.3217 -0.1368 -0.1010 1.7681 1.8061 2.8503 2.8808 3.0445 3.1011 3.1980 3.2471 3.4990 3.5247 3.7032 3.7252 4.0248 4.1415 4.3677 4.4353 4.8605 5.0013 5.2473 5.3342 7.0309 7.0704 7.1216 7.1438 7.6495 7.6835 7.7660 7.8167 8.1346 8.1688 8.4080 8.4927 8.9153 8.9667 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 0.0000 0.0000 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 =-0.5000 0.4419-0.5629 ( 9410 PWs) bands (ev): -16.1671 -16.1665 -16.1658 -16.1648 -16.1630 -16.1622 -16.1608 -16.1604 -15.1478 -15.1473 -15.1441 -15.1435 -15.1271 -15.1265 -15.1254 -15.1245 -15.1221 -15.1214 -15.1205 -15.1202 -4.5384 -4.5377 -3.9778 -3.9759 -3.5710 -3.5656 -3.1204 -3.1113 -1.2815 -1.2579 -1.2217 -1.1897 -1.1389 -1.1265 -1.1026 -1.0409 -0.9565 -0.9293 -0.8930 -0.8557 -0.8026 -0.7823 -0.7782 -0.7631 -0.7587 -0.7354 -0.6754 -0.6624 -0.4877 -0.4138 0.3595 0.3867 1.6952 1.7388 2.4621 2.5021 2.7053 2.7996 3.1743 3.1972 3.5910 3.5940 3.6936 3.7702 3.8863 3.9461 4.3686 4.4642 4.5151 4.5805 5.5689 5.6241 7.1655 7.2696 7.5401 7.5991 7.8395 7.9230 8.2331 8.2912 8.6562 8.7043 9.1293 9.1671 9.2782 9.3347 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 0.0000 0.0000 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 =-0.5000-0.3536-0.8660 ( 9398 PWs) bands (ev): -16.1667 -16.1667 -16.1651 -16.1651 -16.1621 -16.1621 -16.1613 -16.1613 -15.1479 -15.1479 -15.1425 -15.1425 -15.1279 -15.1279 -15.1257 -15.1257 -15.1207 -15.1207 -15.1205 -15.1205 -4.0816 -4.0816 -4.0773 -4.0773 -3.5188 -3.5188 -3.5100 -3.5100 -1.2122 -1.2122 -1.1887 -1.1887 -1.1060 -1.1060 -1.0970 -1.0970 -0.9251 -0.9251 -0.8566 -0.8566 -0.7826 -0.7826 -0.7691 -0.7691 -0.7388 -0.7388 -0.7366 -0.7366 -0.3341 -0.3341 -0.3012 -0.3012 1.3314 1.3314 1.4052 1.4052 2.9358 2.9358 3.0249 3.0249 4.5122 4.5122 4.6081 4.6081 5.0493 5.0493 5.0696 5.0696 5.3896 5.3896 5.4505 5.4505 6.4392 6.4392 6.5064 6.5064 8.1277 8.1277 8.1416 8.1416 9.4469 9.4469 9.4947 9.4947 9.6644 9.6647 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 0.3438 0.3438 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3536-0.5196 ( 9448 PWs) bands (ev): -16.1668 -16.1668 -16.1651 -16.1651 -16.1624 -16.1624 -16.1610 -16.1610 -15.1476 -15.1476 -15.1433 -15.1433 -15.1274 -15.1274 -15.1253 -15.1253 -15.1211 -15.1211 -15.1204 -15.1204 -4.1593 -4.1593 -4.1550 -4.1550 -3.4979 -3.4979 -3.4888 -3.4888 -1.2311 -1.2311 -1.2184 -1.2184 -1.1373 -1.1373 -1.0942 -1.0942 -0.9301 -0.9301 -0.8690 -0.8690 -0.7893 -0.7893 -0.7760 -0.7760 -0.7503 -0.7503 -0.7356 -0.7356 0.0110 0.0110 0.0462 0.0462 1.5337 1.5337 1.5740 1.5740 3.0867 3.0867 3.1641 3.1641 3.8590 3.8590 3.9373 3.9373 4.5601 4.5601 4.7186 4.7186 4.9664 4.9664 5.0468 5.0468 7.1861 7.1861 7.2949 7.2949 8.4228 8.4228 8.4850 8.4850 8.9491 8.9491 9.0194 9.0194 9.4571 9.4574 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 0.0000 0.0000 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 =-0.5000-0.3536-0.1732 ( 9390 PWs) bands (ev): -16.1666 -16.1666 -16.1658 -16.1658 -16.1618 -16.1618 -16.1611 -16.1611 -15.1466 -15.1466 -15.1450 -15.1450 -15.1262 -15.1262 -15.1252 -15.1252 -15.1213 -15.1213 -15.1208 -15.1208 -4.3957 -4.3957 -4.3947 -4.3947 -3.1763 -3.1763 -3.1723 -3.1723 -1.2396 -1.2396 -1.2294 -1.2294 -1.1072 -1.1072 -1.0629 -1.0629 -0.9503 -0.9503 -0.8911 -0.8911 -0.7854 -0.7854 -0.7718 -0.7718 -0.7116 -0.7116 -0.6987 -0.6987 -0.2942 -0.2942 -0.2635 -0.2635 2.3749 2.3749 2.4137 2.4137 3.3144 3.3144 3.3414 3.3414 3.5809 3.5809 3.6416 3.6416 4.3266 4.3266 4.4871 4.4871 4.7948 4.7948 4.8543 4.8543 6.9683 6.9683 6.9962 6.9962 7.4686 7.4686 7.5110 7.5110 8.0150 8.0150 8.0648 8.0648 8.9665 8.9673 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 0.0000 0.0000 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 6.4304 ev ! total energy = -702.15834924 Ry Harris-Foulkes estimate = -702.15834924 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -361.76559479 Ry hartree contribution = 235.08140832 Ry xc contribution = -239.54653509 Ry ewald contribution = -335.92757984 Ry smearing contrib. (-TS) = -0.00004784 Ry convergence has been achieved in 9 iterations Writing output data file ZnSnSb2.save init_run : 16.18s CPU 8.67s WALL ( 1 calls) electrons : 341.32s CPU 199.08s WALL ( 1 calls) Called by init_run: wfcinit : 14.64s CPU 7.76s WALL ( 1 calls) potinit : 0.14s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 279.22s CPU 166.04s WALL ( 10 calls) sum_band : 57.07s CPU 30.41s WALL ( 10 calls) v_of_rho : 0.28s CPU 0.14s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.26s CPU 0.13s WALL ( 10 calls) newd : 4.68s CPU 2.44s WALL ( 10 calls) mix_rho : 0.24s CPU 0.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.80s CPU 0.41s WALL ( 840 calls) cegterg : 270.37s CPU 161.49s WALL ( 400 calls) Called by sum_band: sum_band:bec : 12.01s CPU 6.11s WALL ( 400 calls) addusdens : 1.46s CPU 0.87s WALL ( 10 calls) Called by *egterg: h_psi : 198.53s CPU 111.80s WALL ( 1760 calls) s_psi : 16.26s CPU 9.02s WALL ( 1760 calls) g_psi : 0.17s CPU 0.10s WALL ( 1320 calls) cdiaghg : 46.92s CPU 34.03s WALL ( 1680 calls) cegterg:over : 8.24s CPU 5.22s WALL ( 1320 calls) cegterg:upda : 5.96s CPU 3.55s WALL ( 1320 calls) cegterg:last : 0.98s CPU 1.02s WALL ( 400 calls) cdiaghg:chol : 2.08s CPU 1.50s WALL ( 1680 calls) cdiaghg:inve : 1.26s CPU 0.95s WALL ( 1680 calls) cdiaghg:para : 2.66s CPU 1.94s WALL ( 3360 calls) Called by h_psi: h_psi:vloc : 168.41s CPU 95.09s WALL ( 1760 calls) h_psi:vnl : 29.78s CPU 16.53s WALL ( 1760 calls) add_vuspsi : 18.10s CPU 9.91s WALL ( 1760 calls) General routines calbec : 16.38s CPU 9.06s WALL ( 2160 calls) fft : 0.80s CPU 0.46s WALL ( 304 calls) ffts : 0.14s CPU 0.08s WALL ( 80 calls) fftw : 193.06s CPU 108.35s WALL ( 454596 calls) interpolate : 0.33s CPU 0.17s WALL ( 80 calls) Parallel routines fft_scatter : 129.60s CPU 72.63s WALL ( 454980 calls) PWSCF : 6m 7.76s CPU 3m44.38s WALL This run was terminated on: 16:43:20 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=