Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:14:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 106 69 19 4330 2272 333 Max 108 70 20 4333 2299 337 Sum 3829 2503 691 155917 82243 12051 bravais-lattice index = 14 lattice parameter (alat) = 14.1775 a.u. unit-cell volume = 2015.0353 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.177486 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Al 3.00 26.98150 Al( 1.00) Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0625000 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0312500 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0625000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0625000 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0625000 k( 14) = ( -0.2500000 -0.1443376 -0.1020621), wk = 0.0312500 k( 15) = ( -0.2500000 -0.1443376 0.2041241), wk = 0.0312500 k( 16) = ( -0.2500000 -0.1443376 -0.7144345), wk = 0.0312500 k( 17) = ( -0.2500000 -0.1443376 -0.4082483), wk = 0.0312500 k( 18) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0156250 k( 19) = ( 0.5000000 0.2886751 0.5103104), wk = 0.0312500 k( 20) = ( 0.5000000 0.2886751 -0.4082483), wk = 0.0156250 k( 21) = ( 0.5000000 0.5773503 0.1020621), wk = 0.0625000 k( 22) = ( -0.7500000 0.1443376 0.1020621), wk = 0.0625000 k( 23) = ( -0.7500000 0.1443376 0.4082483), wk = 0.0312500 k( 24) = ( -0.7500000 0.1443376 -0.2041241), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000 k( 14) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 15) = ( -0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0312500 k( 17) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0156250 k( 19) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0312500 k( 20) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0156250 k( 21) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0625000 k( 22) = ( -0.7500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 23) = ( -0.7500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( -0.7500000 -0.2500000 -0.5000000), wk = 0.0312500 Dense grid: 155917 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 82243 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 600, 100) NL pseudopotentials 1.45 Mb ( 300, 316) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.03 Mb ( 4331) G-vector shells 0.01 Mb ( 838) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.66 Mb ( 600, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.96 Mb ( 316, 2, 100) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 83.98351, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 71.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.43E-04, avg # of iterations = 3.5 total cpu time spent up to now is 31.2 secs total energy = -484.13931250 Ry Harris-Foulkes estimate = -484.27517500 Ry estimated scf accuracy < 0.29387996 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 2.8 total cpu time spent up to now is 44.4 secs total energy = -484.18232254 Ry Harris-Foulkes estimate = -484.22775425 Ry estimated scf accuracy < 0.07889548 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58.0 secs total energy = -484.19942837 Ry Harris-Foulkes estimate = -484.21256969 Ry estimated scf accuracy < 0.02763608 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-05, avg # of iterations = 4.2 total cpu time spent up to now is 70.8 secs total energy = -484.20564510 Ry Harris-Foulkes estimate = -484.20731854 Ry estimated scf accuracy < 0.00387602 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-06, avg # of iterations = 4.1 total cpu time spent up to now is 84.5 secs total energy = -484.20642332 Ry Harris-Foulkes estimate = -484.20678349 Ry estimated scf accuracy < 0.00074313 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-07, avg # of iterations = 2.1 total cpu time spent up to now is 95.1 secs total energy = -484.20658189 Ry Harris-Foulkes estimate = -484.20658204 Ry estimated scf accuracy < 0.00000605 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 3.4 total cpu time spent up to now is 110.5 secs total energy = -484.20658625 Ry Harris-Foulkes estimate = -484.20658729 Ry estimated scf accuracy < 0.00000179 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 122.2 secs total energy = -484.20658672 Ry Harris-Foulkes estimate = -484.20658676 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-11, avg # of iterations = 2.0 total cpu time spent up to now is 133.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10177 PWs) bands (ev): -7.9726 -7.9726 -6.7321 -6.7321 -6.3665 -6.3665 -6.3657 -6.3657 -6.3657 -6.3657 -6.0274 -6.0274 -6.0265 -6.0265 -6.0265 -6.0265 -0.6433 -0.6433 -0.6433 -0.6433 -0.6346 -0.6346 -0.6346 -0.6346 -0.5409 -0.5409 -0.3398 -0.3398 -0.3224 -0.3224 -0.3224 -0.3224 -0.3093 -0.3093 -0.2800 -0.2800 -0.2800 -0.2800 -0.0782 -0.0782 -0.0720 -0.0720 -0.0720 -0.0720 0.0624 0.0624 1.3819 1.3819 1.3819 1.3819 3.2412 3.2412 3.2412 3.2412 3.3775 3.3775 3.8012 3.8012 3.9670 3.9670 3.9670 3.9670 4.9090 4.9090 4.9862 4.9862 4.9862 4.9862 5.1932 5.1932 5.1932 5.1932 5.3564 5.3564 5.4954 5.4954 5.5906 5.5906 5.5906 5.5906 5.8939 5.8939 5.8939 5.8939 7.3202 7.3202 7.5550 7.5550 7.6340 7.6340 7.6340 7.6340 7.7485 7.7485 8.4721 8.4721 10.0243 10.0243 10.0358 10.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 10285 PWs) bands (ev): -7.8373 -7.8373 -6.8713 -6.8713 -6.4742 -6.4742 -6.3270 -6.3270 -6.3265 -6.3265 -6.0834 -6.0834 -6.0828 -6.0828 -6.0358 -6.0358 -0.7482 -0.7482 -0.6764 -0.6764 -0.6562 -0.6561 -0.6323 -0.6323 -0.4852 -0.4852 -0.3714 -0.3714 -0.3693 -0.3693 -0.3067 -0.3067 -0.2812 -0.2812 -0.2659 -0.2658 -0.1602 -0.1602 0.1376 0.1376 0.1578 0.1578 0.4312 0.4312 0.5486 0.5486 1.5620 1.5620 1.5668 1.5668 2.7038 2.7038 3.0840 3.0840 3.1537 3.1537 3.6260 3.6260 3.6825 3.6825 3.9310 3.9310 4.0162 4.0162 4.3959 4.3959 4.6452 4.6452 4.6669 4.6669 4.9023 4.9023 4.9367 4.9367 5.2262 5.2262 5.3347 5.3347 5.4858 5.4858 5.6000 5.6000 5.8494 5.8494 7.8852 7.8852 8.1522 8.1522 8.1892 8.1892 8.5092 8.5092 8.6355 8.6355 9.1602 9.1602 10.2828 10.2829 10.6550 10.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 10272 PWs) bands (ev): -7.6007 -7.6007 -7.1697 -7.1697 -6.4945 -6.4945 -6.2483 -6.2483 -6.2476 -6.2476 -6.1790 -6.1790 -6.1786 -6.1786 -6.0686 -6.0686 -0.7792 -0.7792 -0.7098 -0.7098 -0.6551 -0.6551 -0.6439 -0.6439 -0.5002 -0.5002 -0.3951 -0.3951 -0.3779 -0.3779 -0.2981 -0.2981 -0.2734 -0.2734 -0.2703 -0.2703 0.2419 0.2419 0.3976 0.3976 0.4353 0.4353 0.6092 0.6092 1.6591 1.6591 1.6790 1.6790 1.9817 1.9817 1.9835 1.9835 2.6419 2.6419 3.1397 3.1397 3.1483 3.1483 3.2635 3.2635 3.2895 3.2895 3.3177 3.3177 4.1271 4.1271 4.4068 4.4068 4.4403 4.4403 4.4623 4.4623 4.5155 4.5155 5.0995 5.0995 5.3828 5.3828 5.4231 5.4231 5.6383 5.6383 5.6841 5.6841 8.5342 8.5342 8.6082 8.6082 8.8611 8.8611 8.8853 8.8853 9.1592 9.1592 9.5362 9.5362 10.0509 10.0509 10.0698 10.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 10285 PWs) bands (ev): -7.8373 -7.8373 -6.8713 -6.8713 -6.4742 -6.4742 -6.3270 -6.3270 -6.3265 -6.3265 -6.0834 -6.0834 -6.0828 -6.0828 -6.0358 -6.0358 -0.7482 -0.7482 -0.6764 -0.6764 -0.6562 -0.6561 -0.6323 -0.6323 -0.4852 -0.4852 -0.3714 -0.3714 -0.3693 -0.3693 -0.3067 -0.3067 -0.2812 -0.2812 -0.2659 -0.2658 -0.1602 -0.1602 0.1376 0.1376 0.1578 0.1578 0.4312 0.4312 0.5487 0.5487 1.5620 1.5620 1.5668 1.5668 2.7038 2.7038 3.0840 3.0840 3.1537 3.1537 3.6260 3.6260 3.6825 3.6825 3.9310 3.9310 4.0162 4.0162 4.3959 4.3959 4.6452 4.6452 4.6669 4.6669 4.9023 4.9023 4.9367 4.9367 5.2262 5.2262 5.3347 5.3347 5.4858 5.4858 5.6000 5.6000 5.8494 5.8494 7.8852 7.8852 8.1522 8.1522 8.1892 8.1892 8.5092 8.5092 8.6355 8.6355 9.1602 9.1602 10.2828 10.2829 10.6545 10.6565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 10253 PWs) bands (ev): -7.7895 -7.7895 -6.8722 -6.8722 -6.4137 -6.4137 -6.4133 -6.4133 -6.4032 -6.4032 -6.2195 -6.2195 -5.9892 -5.9892 -5.9887 -5.9887 -0.7359 -0.7359 -0.7168 -0.7168 -0.6787 -0.6787 -0.6260 -0.6260 -0.4730 -0.4730 -0.4009 -0.4009 -0.3638 -0.3638 -0.3416 -0.3416 -0.2788 -0.2788 -0.2643 -0.2643 0.1094 0.1094 0.2956 0.2956 0.3208 0.3208 0.3237 0.3237 0.6193 0.6193 1.5988 1.5988 1.7768 1.7768 2.6135 2.6135 3.0135 3.0135 3.0576 3.0576 3.2491 3.2491 3.8242 3.8242 3.8739 3.8739 4.0326 4.0326 4.0568 4.0568 4.4178 4.4178 4.5194 4.5194 4.5582 4.5582 5.0958 5.0958 5.2007 5.2007 5.3568 5.3568 5.3948 5.3948 5.4996 5.4996 5.5484 5.5484 8.1023 8.1023 8.5584 8.5584 8.5911 8.5911 8.7166 8.7166 8.9662 8.9662 9.4076 9.4076 10.5489 10.5489 10.7180 10.7180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 10285 PWs) bands (ev): -7.5345 -7.5345 -7.1280 -7.1280 -6.6271 -6.6271 -6.3871 -6.3871 -6.3304 -6.3304 -6.1692 -6.1692 -6.0320 -6.0320 -6.0267 -6.0267 -0.7823 -0.7823 -0.7151 -0.7150 -0.6721 -0.6721 -0.6428 -0.6428 -0.4763 -0.4762 -0.4039 -0.4038 -0.3413 -0.3413 -0.3168 -0.3168 -0.2834 -0.2834 -0.2749 -0.2748 0.2018 0.2018 0.5385 0.5385 0.7019 0.7019 1.0346 1.0346 1.4154 1.4154 1.8572 1.8572 2.0505 2.0505 2.1824 2.1824 2.3366 2.3366 2.7024 2.7024 2.8744 2.8744 3.1464 3.1464 3.2550 3.2550 3.7093 3.7093 4.1056 4.1056 4.1767 4.1767 4.2674 4.2674 4.4527 4.4527 4.6683 4.6683 4.7432 4.7432 5.0624 5.0624 5.1449 5.1449 5.3396 5.3396 5.6496 5.6496 8.9574 8.9574 9.0959 9.0959 9.3640 9.3640 9.4881 9.4881 9.7478 9.7478 9.8388 9.8388 10.4876 10.4876 11.0063 11.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 10261 PWs) bands (ev): -7.6375 -7.6375 -7.0329 -7.0329 -6.6507 -6.6507 -6.3132 -6.3132 -6.2535 -6.2535 -6.1729 -6.1729 -6.1116 -6.1116 -6.0140 -6.0140 -0.7808 -0.7808 -0.6980 -0.6979 -0.6689 -0.6689 -0.6407 -0.6407 -0.4758 -0.4757 -0.3971 -0.3970 -0.3479 -0.3478 -0.2957 -0.2957 -0.2860 -0.2860 -0.2729 -0.2728 0.0056 0.0056 0.3306 0.3306 0.8047 0.8047 0.9100 0.9100 1.0007 1.0007 1.8177 1.8177 1.8222 1.8222 2.1537 2.1537 2.6881 2.6881 3.0302 3.0302 3.1454 3.1454 3.2082 3.2082 3.3072 3.3072 3.9497 3.9497 3.9968 3.9968 4.3256 4.3256 4.6218 4.6219 4.6757 4.6757 4.7882 4.7882 4.8529 4.8529 4.8954 4.8954 5.0820 5.0820 5.2193 5.2193 5.8395 5.8395 8.5096 8.5096 8.9730 8.9730 8.9881 8.9881 9.3860 9.3860 9.4368 9.4368 9.6299 9.6299 10.6400 10.6400 10.9391 10.9399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 10272 PWs) bands (ev): -7.6007 -7.6007 -7.1697 -7.1697 -6.4945 -6.4945 -6.2483 -6.2483 -6.2476 -6.2476 -6.1790 -6.1790 -6.1786 -6.1786 -6.0687 -6.0687 -0.7792 -0.7792 -0.7098 -0.7098 -0.6551 -0.6551 -0.6439 -0.6439 -0.5002 -0.5002 -0.3951 -0.3951 -0.3779 -0.3779 -0.2981 -0.2981 -0.2734 -0.2734 -0.2703 -0.2703 0.2419 0.2419 0.3976 0.3976 0.4353 0.4353 0.6092 0.6092 1.6591 1.6591 1.6790 1.6790 1.9817 1.9817 1.9836 1.9836 2.6419 2.6419 3.1397 3.1397 3.1483 3.1483 3.2635 3.2635 3.2895 3.2895 3.3177 3.3177 4.1271 4.1271 4.4068 4.4068 4.4403 4.4403 4.4623 4.4623 4.5155 4.5155 5.0995 5.0995 5.3828 5.3828 5.4231 5.4231 5.6383 5.6383 5.6841 5.6841 8.5342 8.5342 8.6082 8.6082 8.8611 8.8611 8.8853 8.8853 9.1592 9.1592 9.5362 9.5362 10.0509 10.0509 10.0698 10.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 10285 PWs) bands (ev): -7.5345 -7.5345 -7.1280 -7.1280 -6.6271 -6.6271 -6.3871 -6.3871 -6.3304 -6.3304 -6.1692 -6.1692 -6.0320 -6.0320 -6.0267 -6.0267 -0.7823 -0.7823 -0.7151 -0.7150 -0.6721 -0.6721 -0.6428 -0.6428 -0.4763 -0.4762 -0.4039 -0.4038 -0.3413 -0.3413 -0.3168 -0.3168 -0.2834 -0.2834 -0.2749 -0.2748 0.2018 0.2018 0.5385 0.5385 0.7019 0.7019 1.0346 1.0346 1.4154 1.4154 1.8572 1.8572 2.0505 2.0505 2.1824 2.1824 2.3366 2.3366 2.7024 2.7024 2.8744 2.8744 3.1464 3.1464 3.2550 3.2550 3.7093 3.7093 4.1056 4.1056 4.1767 4.1767 4.2674 4.2674 4.4527 4.4527 4.6683 4.6683 4.7432 4.7432 5.0624 5.0624 5.1449 5.1449 5.3396 5.3396 5.6496 5.6496 8.9574 8.9574 9.0959 9.0959 9.3640 9.3640 9.4881 9.4881 9.7478 9.7478 9.8388 9.8388 10.4876 10.4876 11.0063 11.0064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 10326 PWs) bands (ev): -7.3211 -7.3211 -7.3211 -7.3211 -6.4546 -6.4546 -6.4546 -6.4546 -6.4100 -6.4100 -6.4100 -6.4100 -5.9569 -5.9569 -5.9569 -5.9569 -0.7589 -0.7589 -0.7588 -0.7588 -0.6659 -0.6659 -0.6658 -0.6658 -0.4426 -0.4426 -0.4426 -0.4426 -0.3239 -0.3239 -0.3239 -0.3239 -0.2826 -0.2826 -0.2825 -0.2825 0.6923 0.6923 0.6923 0.6923 0.8731 0.8731 0.8731 0.8731 1.6016 1.6016 1.6016 1.6016 2.2656 2.2656 2.2656 2.2656 2.7213 2.7213 2.7213 2.7213 2.8850 2.8850 2.8850 2.8850 2.9762 2.9762 2.9762 2.9762 3.6330 3.6330 3.6330 3.6330 4.3635 4.3635 4.3635 4.3635 4.6998 4.6998 4.6998 4.6998 5.2726 5.2726 5.2726 5.2726 5.4570 5.4570 5.4570 5.4570 9.3559 9.3559 9.3559 9.3559 9.7885 9.7885 9.7885 9.7885 10.0034 10.0034 10.0034 10.0034 10.5091 10.5091 10.5091 10.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 10285 PWs) bands (ev): -7.5345 -7.5345 -7.1280 -7.1280 -6.6271 -6.6271 -6.3871 -6.3871 -6.3304 -6.3304 -6.1692 -6.1692 -6.0320 -6.0320 -6.0267 -6.0267 -0.7823 -0.7823 -0.7151 -0.7150 -0.6721 -0.6721 -0.6428 -0.6428 -0.4763 -0.4762 -0.4039 -0.4038 -0.3413 -0.3413 -0.3168 -0.3168 -0.2834 -0.2834 -0.2749 -0.2748 0.2018 0.2018 0.5385 0.5385 0.7019 0.7019 1.0346 1.0346 1.4154 1.4154 1.8572 1.8572 2.0505 2.0505 2.1824 2.1824 2.3366 2.3366 2.7024 2.7024 2.8744 2.8744 3.1464 3.1464 3.2550 3.2550 3.7093 3.7093 4.1056 4.1056 4.1767 4.1767 4.2674 4.2674 4.4527 4.4527 4.6683 4.6683 4.7432 4.7432 5.0624 5.0624 5.1449 5.1449 5.3396 5.3396 5.6496 5.6496 8.9574 8.9574 9.0959 9.0959 9.3640 9.3640 9.4881 9.4881 9.7478 9.7478 9.8388 9.8388 10.4876 10.4876 11.0063 11.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 10261 PWs) bands (ev): -7.6375 -7.6375 -7.0329 -7.0329 -6.6507 -6.6507 -6.3132 -6.3132 -6.2535 -6.2535 -6.1729 -6.1729 -6.1116 -6.1116 -6.0140 -6.0140 -0.7808 -0.7808 -0.6980 -0.6979 -0.6689 -0.6689 -0.6407 -0.6407 -0.4758 -0.4757 -0.3971 -0.3970 -0.3479 -0.3478 -0.2957 -0.2957 -0.2860 -0.2860 -0.2729 -0.2728 0.0056 0.0056 0.3306 0.3306 0.8047 0.8047 0.9100 0.9100 1.0007 1.0007 1.8177 1.8177 1.8222 1.8222 2.1537 2.1537 2.6880 2.6880 3.0302 3.0302 3.1454 3.1454 3.2081 3.2081 3.3072 3.3072 3.9497 3.9497 3.9968 3.9968 4.3256 4.3256 4.6219 4.6219 4.6757 4.6757 4.7882 4.7882 4.8529 4.8529 4.8954 4.8954 5.0820 5.0820 5.2193 5.2193 5.8395 5.8395 8.5096 8.5096 8.9730 8.9730 8.9881 8.9881 9.3860 9.3860 9.4368 9.4368 9.6299 9.6299 10.6400 10.6400 10.9395 10.9416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 10284 PWs) bands (ev): -7.3072 -7.3072 -7.3068 -7.3068 -6.6269 -6.6269 -6.6269 -6.6269 -6.1401 -6.1401 -6.1400 -6.1400 -6.0674 -6.0674 -6.0668 -6.0668 -0.7911 -0.7911 -0.7142 -0.7141 -0.6632 -0.6631 -0.6550 -0.6549 -0.4696 -0.4695 -0.4034 -0.4034 -0.3208 -0.3207 -0.3133 -0.3132 -0.3072 -0.3072 -0.2751 -0.2750 0.3647 0.3647 0.3805 0.3805 1.3769 1.3769 1.3932 1.3932 1.7341 1.7341 1.7571 1.7572 1.9741 1.9741 1.9966 1.9966 2.3609 2.3609 2.3722 2.3722 2.5244 2.5244 2.5562 2.5562 3.6364 3.6364 3.6411 3.6411 4.1219 4.1219 4.1240 4.1240 4.2850 4.2850 4.2957 4.2957 4.4650 4.4650 4.5108 4.5108 5.0010 5.0010 5.0034 5.0034 5.3528 5.3528 5.3580 5.3580 9.4976 9.4976 9.5628 9.5628 9.7521 9.7521 9.7802 9.7802 10.2645 10.2645 10.2791 10.2791 10.6837 10.6837 10.7264 10.7264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.1021 ( 10285 PWs) bands (ev): -7.8373 -7.8373 -6.8713 -6.8713 -6.4742 -6.4742 -6.3270 -6.3270 -6.3265 -6.3265 -6.0834 -6.0834 -6.0828 -6.0828 -6.0358 -6.0358 -0.7482 -0.7482 -0.6764 -0.6764 -0.6562 -0.6561 -0.6323 -0.6323 -0.4852 -0.4852 -0.3714 -0.3714 -0.3693 -0.3693 -0.3067 -0.3067 -0.2812 -0.2812 -0.2659 -0.2658 -0.1602 -0.1602 0.1376 0.1376 0.1578 0.1578 0.4312 0.4312 0.5486 0.5486 1.5620 1.5620 1.5668 1.5668 2.7038 2.7038 3.0840 3.0840 3.1537 3.1537 3.6260 3.6260 3.6825 3.6825 3.9310 3.9310 4.0162 4.0162 4.3959 4.3959 4.6452 4.6452 4.6669 4.6669 4.9023 4.9023 4.9367 4.9367 5.2262 5.2262 5.3347 5.3347 5.4858 5.4858 5.6000 5.6000 5.8494 5.8494 7.8852 7.8852 8.1522 8.1522 8.1892 8.1892 8.5092 8.5092 8.6355 8.6355 9.1602 9.1602 10.2828 10.2829 10.6547 10.6566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443 0.2041 ( 10253 PWs) bands (ev): -7.7895 -7.7895 -6.8722 -6.8722 -6.4137 -6.4137 -6.4133 -6.4133 -6.4032 -6.4032 -6.2195 -6.2195 -5.9892 -5.9892 -5.9887 -5.9887 -0.7359 -0.7359 -0.7168 -0.7168 -0.6787 -0.6787 -0.6260 -0.6260 -0.4730 -0.4730 -0.4009 -0.4009 -0.3638 -0.3638 -0.3416 -0.3416 -0.2788 -0.2788 -0.2643 -0.2643 0.1094 0.1094 0.2956 0.2956 0.3208 0.3208 0.3237 0.3237 0.6193 0.6193 1.5988 1.5988 1.7768 1.7768 2.6135 2.6135 3.0135 3.0135 3.0576 3.0576 3.2491 3.2491 3.8242 3.8242 3.8739 3.8739 4.0326 4.0326 4.0568 4.0568 4.4178 4.4178 4.5194 4.5194 4.5582 4.5582 5.0958 5.0958 5.2007 5.2007 5.3568 5.3568 5.3948 5.3948 5.4996 5.4996 5.5484 5.5484 8.1023 8.1023 8.5584 8.5584 8.5911 8.5911 8.7166 8.7166 8.9662 8.9662 9.4076 9.4076 10.5489 10.5489 10.7180 10.7180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.7144 ( 10285 PWs) bands (ev): -7.5345 -7.5345 -7.1280 -7.1280 -6.6271 -6.6271 -6.3871 -6.3871 -6.3304 -6.3304 -6.1692 -6.1692 -6.0320 -6.0320 -6.0267 -6.0267 -0.7823 -0.7823 -0.7151 -0.7150 -0.6721 -0.6721 -0.6428 -0.6428 -0.4763 -0.4762 -0.4039 -0.4038 -0.3413 -0.3413 -0.3168 -0.3168 -0.2834 -0.2834 -0.2749 -0.2748 0.2018 0.2018 0.5385 0.5385 0.7019 0.7019 1.0346 1.0346 1.4154 1.4154 1.8572 1.8572 2.0505 2.0505 2.1824 2.1824 2.3366 2.3366 2.7024 2.7024 2.8744 2.8744 3.1464 3.1464 3.2550 3.2550 3.7093 3.7093 4.1056 4.1056 4.1767 4.1767 4.2674 4.2674 4.4527 4.4527 4.6683 4.6683 4.7432 4.7432 5.0624 5.0624 5.1449 5.1449 5.3396 5.3396 5.6496 5.6496 8.9574 8.9574 9.0959 9.0959 9.3640 9.3640 9.4881 9.4881 9.7478 9.7478 9.8388 9.8388 10.4876 10.4876 11.0063 11.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.4082 ( 10261 PWs) bands (ev): -7.6375 -7.6375 -7.0329 -7.0329 -6.6507 -6.6507 -6.3132 -6.3132 -6.2535 -6.2535 -6.1729 -6.1729 -6.1116 -6.1116 -6.0140 -6.0140 -0.7808 -0.7808 -0.6980 -0.6979 -0.6689 -0.6689 -0.6407 -0.6407 -0.4758 -0.4757 -0.3971 -0.3970 -0.3479 -0.3478 -0.2957 -0.2957 -0.2860 -0.2860 -0.2729 -0.2728 0.0056 0.0056 0.3306 0.3306 0.8047 0.8047 0.9100 0.9100 1.0007 1.0007 1.8177 1.8177 1.8222 1.8222 2.1537 2.1537 2.6880 2.6881 3.0302 3.0302 3.1454 3.1454 3.2081 3.2081 3.3072 3.3072 3.9497 3.9497 3.9968 3.9968 4.3256 4.3256 4.6219 4.6219 4.6757 4.6757 4.7882 4.7882 4.8529 4.8529 4.8954 4.8954 5.0820 5.0820 5.2193 5.2193 5.8395 5.8395 8.5096 8.5096 8.9730 8.9730 8.9881 8.9881 9.3860 9.3860 9.4368 9.4368 9.6299 9.6299 10.6399 10.6400 10.9388 10.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.2041 ( 10272 PWs) bands (ev): -7.6007 -7.6007 -7.1697 -7.1697 -6.4946 -6.4946 -6.2483 -6.2483 -6.2476 -6.2476 -6.1790 -6.1790 -6.1786 -6.1786 -6.0687 -6.0687 -0.7792 -0.7792 -0.7098 -0.7098 -0.6551 -0.6551 -0.6439 -0.6439 -0.5002 -0.5002 -0.3951 -0.3951 -0.3779 -0.3779 -0.2981 -0.2981 -0.2734 -0.2734 -0.2703 -0.2703 0.2419 0.2419 0.3976 0.3976 0.4353 0.4353 0.6092 0.6092 1.6591 1.6591 1.6790 1.6790 1.9817 1.9817 1.9836 1.9836 2.6419 2.6419 3.1397 3.1397 3.1483 3.1483 3.2635 3.2635 3.2895 3.2895 3.3177 3.3177 4.1271 4.1271 4.4068 4.4068 4.4403 4.4403 4.4623 4.4623 4.5155 4.5155 5.0995 5.0995 5.3828 5.3828 5.4231 5.4231 5.6383 5.6383 5.6841 5.6841 8.5342 8.5342 8.6082 8.6082 8.8611 8.8611 8.8853 8.8853 9.1592 9.1592 9.5362 9.5362 10.0509 10.0509 10.0698 10.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.5103 ( 10285 PWs) bands (ev): -7.5345 -7.5345 -7.1280 -7.1280 -6.6271 -6.6271 -6.3871 -6.3871 -6.3304 -6.3304 -6.1692 -6.1692 -6.0320 -6.0320 -6.0267 -6.0267 -0.7823 -0.7823 -0.7151 -0.7150 -0.6721 -0.6721 -0.6428 -0.6428 -0.4763 -0.4762 -0.4039 -0.4038 -0.3413 -0.3413 -0.3168 -0.3168 -0.2834 -0.2834 -0.2749 -0.2748 0.2018 0.2018 0.5385 0.5385 0.7019 0.7019 1.0346 1.0346 1.4154 1.4154 1.8572 1.8572 2.0505 2.0505 2.1824 2.1824 2.3366 2.3366 2.7024 2.7024 2.8744 2.8744 3.1464 3.1464 3.2550 3.2550 3.7093 3.7093 4.1056 4.1056 4.1767 4.1767 4.2674 4.2674 4.4527 4.4527 4.6683 4.6683 4.7432 4.7432 5.0624 5.0624 5.1449 5.1449 5.3396 5.3396 5.6496 5.6496 8.9574 8.9574 9.0959 9.0959 9.3640 9.3640 9.4881 9.4881 9.7478 9.7478 9.8388 9.8388 10.4876 10.4876 11.0063 11.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887-0.4082 ( 10326 PWs) bands (ev): -7.3211 -7.3211 -7.3211 -7.3211 -6.4546 -6.4546 -6.4546 -6.4546 -6.4100 -6.4100 -6.4100 -6.4100 -5.9569 -5.9569 -5.9569 -5.9569 -0.7589 -0.7589 -0.7588 -0.7588 -0.6659 -0.6659 -0.6658 -0.6658 -0.4426 -0.4426 -0.4426 -0.4426 -0.3239 -0.3239 -0.3239 -0.3239 -0.2826 -0.2826 -0.2825 -0.2825 0.6923 0.6923 0.6923 0.6923 0.8731 0.8731 0.8731 0.8731 1.6016 1.6016 1.6016 1.6016 2.2656 2.2656 2.2656 2.2656 2.7213 2.7213 2.7213 2.7213 2.8850 2.8850 2.8850 2.8850 2.9762 2.9762 2.9762 2.9762 3.6330 3.6330 3.6330 3.6330 4.3635 4.3635 4.3635 4.3635 4.6998 4.6998 4.6998 4.6998 5.2726 5.2726 5.2726 5.2726 5.4570 5.4570 5.4570 5.4570 9.3559 9.3559 9.3559 9.3559 9.7885 9.7885 9.7885 9.7885 10.0034 10.0034 10.0034 10.0034 10.5091 10.5091 10.5091 10.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.5774 0.1021 ( 10285 PWs) bands (ev): -7.5345 -7.5345 -7.1280 -7.1280 -6.6271 -6.6271 -6.3871 -6.3871 -6.3304 -6.3304 -6.1692 -6.1692 -6.0320 -6.0320 -6.0267 -6.0267 -0.7823 -0.7823 -0.7151 -0.7150 -0.6721 -0.6721 -0.6428 -0.6428 -0.4763 -0.4762 -0.4039 -0.4038 -0.3413 -0.3413 -0.3168 -0.3168 -0.2834 -0.2834 -0.2749 -0.2748 0.2018 0.2018 0.5385 0.5385 0.7019 0.7019 1.0346 1.0346 1.4154 1.4154 1.8572 1.8572 2.0505 2.0505 2.1824 2.1824 2.3366 2.3366 2.7024 2.7024 2.8744 2.8744 3.1464 3.1464 3.2550 3.2550 3.7093 3.7093 4.1056 4.1056 4.1767 4.1767 4.2674 4.2674 4.4527 4.4527 4.6683 4.6683 4.7432 4.7432 5.0624 5.0624 5.1449 5.1449 5.3396 5.3396 5.6496 5.6496 8.9574 8.9574 9.0959 9.0959 9.3640 9.3640 9.4881 9.4881 9.7478 9.7478 9.8388 9.8388 10.4876 10.4876 11.0063 11.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443 0.1021 ( 10285 PWs) bands (ev): -7.5345 -7.5345 -7.1280 -7.1280 -6.6271 -6.6271 -6.3871 -6.3871 -6.3304 -6.3304 -6.1692 -6.1692 -6.0320 -6.0320 -6.0267 -6.0267 -0.7823 -0.7823 -0.7151 -0.7150 -0.6721 -0.6721 -0.6428 -0.6428 -0.4763 -0.4762 -0.4039 -0.4038 -0.3413 -0.3413 -0.3168 -0.3168 -0.2834 -0.2834 -0.2749 -0.2748 0.2018 0.2018 0.5385 0.5385 0.7019 0.7019 1.0346 1.0346 1.4154 1.4154 1.8572 1.8572 2.0505 2.0505 2.1824 2.1824 2.3366 2.3366 2.7024 2.7024 2.8744 2.8744 3.1464 3.1464 3.2550 3.2550 3.7093 3.7093 4.1056 4.1056 4.1767 4.1767 4.2674 4.2674 4.4527 4.4527 4.6683 4.6683 4.7432 4.7432 5.0624 5.0624 5.1449 5.1449 5.3396 5.3396 5.6496 5.6496 8.9574 8.9574 9.0959 9.0959 9.3640 9.3640 9.4881 9.4881 9.7478 9.7478 9.8388 9.8388 10.4876 10.4876 11.0063 11.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443 0.4082 ( 10261 PWs) bands (ev): -7.6375 -7.6375 -7.0329 -7.0329 -6.6507 -6.6507 -6.3132 -6.3132 -6.2535 -6.2535 -6.1729 -6.1729 -6.1116 -6.1116 -6.0140 -6.0140 -0.7808 -0.7808 -0.6980 -0.6979 -0.6689 -0.6689 -0.6407 -0.6407 -0.4758 -0.4757 -0.3971 -0.3970 -0.3479 -0.3478 -0.2957 -0.2957 -0.2860 -0.2860 -0.2729 -0.2728 0.0056 0.0056 0.3306 0.3306 0.8047 0.8047 0.9100 0.9100 1.0007 1.0007 1.8177 1.8177 1.8222 1.8222 2.1537 2.1537 2.6880 2.6880 3.0302 3.0302 3.1454 3.1454 3.2082 3.2082 3.3072 3.3072 3.9497 3.9497 3.9968 3.9968 4.3256 4.3256 4.6218 4.6219 4.6757 4.6757 4.7882 4.7882 4.8529 4.8529 4.8954 4.8954 5.0820 5.0820 5.2193 5.2193 5.8395 5.8395 8.5096 8.5096 8.9730 8.9730 8.9881 8.9881 9.3860 9.3860 9.4368 9.4368 9.6299 9.6299 10.6400 10.6401 10.9390 10.9415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443-0.2041 ( 10284 PWs) bands (ev): -7.3072 -7.3072 -7.3068 -7.3068 -6.6269 -6.6269 -6.6269 -6.6269 -6.1401 -6.1401 -6.1400 -6.1400 -6.0674 -6.0674 -6.0668 -6.0668 -0.7911 -0.7911 -0.7142 -0.7141 -0.6632 -0.6631 -0.6550 -0.6549 -0.4696 -0.4695 -0.4034 -0.4034 -0.3208 -0.3207 -0.3133 -0.3132 -0.3072 -0.3072 -0.2751 -0.2750 0.3647 0.3647 0.3805 0.3805 1.3769 1.3769 1.3932 1.3932 1.7341 1.7341 1.7571 1.7572 1.9741 1.9741 1.9966 1.9966 2.3609 2.3609 2.3722 2.3722 2.5244 2.5244 2.5562 2.5562 3.6364 3.6364 3.6411 3.6411 4.1219 4.1219 4.1240 4.1240 4.2850 4.2850 4.2957 4.2957 4.4650 4.4650 4.5108 4.5108 5.0010 5.0010 5.0034 5.0034 5.3528 5.3528 5.3580 5.3580 9.4976 9.4976 9.5628 9.5628 9.7521 9.7521 9.7802 9.7802 10.2645 10.2645 10.2791 10.2791 10.6837 10.6837 10.7264 10.7264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2752 ev ! total energy = -484.20658673 Ry Harris-Foulkes estimate = -484.20658673 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -185.72388141 Ry hartree contribution = 151.61036420 Ry xc contribution = -156.83603344 Ry ewald contribution = -293.25703609 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Al2ZnSe4.save init_run : 4.60s CPU 4.82s WALL ( 1 calls) electrons : 123.55s CPU 125.89s WALL ( 1 calls) Called by init_run: wfcinit : 4.14s CPU 4.25s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 105.22s CPU 106.07s WALL ( 10 calls) sum_band : 16.80s CPU 17.59s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.11s WALL ( 10 calls) newd : 1.40s CPU 2.13s WALL ( 10 calls) mix_rho : 0.07s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.44s WALL ( 504 calls) cegterg : 99.93s CPU 100.62s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.91s WALL ( 240 calls) addusdens : 0.87s CPU 1.56s WALL ( 10 calls) Called by *egterg: h_psi : 70.27s CPU 70.85s WALL ( 1006 calls) s_psi : 5.61s CPU 5.64s WALL ( 1006 calls) g_psi : 0.16s CPU 0.15s WALL ( 742 calls) cdiaghg : 14.90s CPU 15.17s WALL ( 958 calls) cegterg:over : 4.35s CPU 4.39s WALL ( 742 calls) cegterg:upda : 3.49s CPU 3.45s WALL ( 742 calls) cegterg:last : 1.33s CPU 1.30s WALL ( 240 calls) cdiaghg:chol : 0.92s CPU 0.92s WALL ( 958 calls) cdiaghg:inve : 0.68s CPU 0.68s WALL ( 958 calls) cdiaghg:para : 1.13s CPU 1.20s WALL ( 1916 calls) Called by h_psi: h_psi:vloc : 57.61s CPU 58.05s WALL ( 1006 calls) h_psi:vnl : 12.47s CPU 12.57s WALL ( 1006 calls) add_vuspsi : 6.30s CPU 6.30s WALL ( 1006 calls) General routines calbec : 8.35s CPU 8.46s WALL ( 1246 calls) fft : 0.25s CPU 0.23s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 63.41s CPU 63.75s WALL ( 315536 calls) interpolate : 0.11s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 19.62s CPU 19.55s WALL ( 315920 calls) PWSCF : 2m13.80s CPU 2m19.94s WALL This run was terminated on: 19:17:17 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=