Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:31:20 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 72 processors 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 28 8 1980 886 150 Max 49 29 9 1988 916 157 Sum 3513 2083 645 142865 64753 11087 bravais-lattice index = 14 lattice parameter (alat) = 13.4063 a.u. unit-cell volume = 1823.8855 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.406289 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.265578 celldm(5)= -0.265578 celldm(6)= -0.468843 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.468843 0.883281 0.000000 ) a(3) = ( -0.265578 -0.441641 0.856984 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.530797 0.583441 ) b(2) = ( 0.000000 1.132142 0.583441 ) b(3) = ( 0.000000 0.000000 1.166883 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 In 13.00 114.81800 In( 1.00) K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.7344215 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.4416407 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.7344215 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.4416407 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] 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 0.2917207), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5834415), wk = 0.0156250 k( 4) = ( 0.0000000 0.2830355 0.1458604), wk = 0.0625000 k( 5) = ( 0.0000000 0.2830355 0.4375811), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5660710 -0.2917207), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5660710 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1326992 0.1458604), wk = 0.0625000 k( 9) = ( 0.2500000 0.1326992 0.4375811), wk = 0.0625000 k( 10) = ( 0.2500000 0.4157347 0.2917207), wk = 0.0625000 k( 11) = ( 0.2500000 0.4157347 0.5834415), wk = 0.0312500 k( 12) = ( 0.2500000 0.4157347 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4333717 -0.1458604), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4333717 -0.7293019), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1503363 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1503363 0.2917207), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1503363 -0.5834415), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2653984 -0.2917207), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2653984 -0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0176371 -0.1458604), wk = 0.0625000 k( 21) = ( -0.5000000 0.0176371 -0.7293019), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8314694 -0.5834415), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8314694 -0.2917207), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8314694 -1.1668830), wk = 0.0156250 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 -0.5000000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 142865 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 64753 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 234, 82) NL pseudopotentials 0.49 Mb ( 117, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 1987) G-vector shells 0.01 Mb ( 958) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 234, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 67.95560, renormalised to 68.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 62.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 5.5 total cpu time spent up to now is 30.6 secs total energy = -512.42370888 Ry Harris-Foulkes estimate = -512.52008558 Ry estimated scf accuracy < 0.15900015 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 3.7 total cpu time spent up to now is 41.4 secs total energy = -512.45236053 Ry Harris-Foulkes estimate = -512.50560673 Ry estimated scf accuracy < 0.09445941 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 50.8 secs total energy = -512.47680919 Ry Harris-Foulkes estimate = -512.47902534 Ry estimated scf accuracy < 0.00506299 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-06, avg # of iterations = 5.2 total cpu time spent up to now is 62.3 secs total energy = -512.47802015 Ry Harris-Foulkes estimate = -512.47807048 Ry estimated scf accuracy < 0.00024880 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-07, avg # of iterations = 3.4 total cpu time spent up to now is 72.5 secs total energy = -512.47807333 Ry Harris-Foulkes estimate = -512.47807239 Ry estimated scf accuracy < 0.00000408 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-09, avg # of iterations = 4.0 total cpu time spent up to now is 84.8 secs total energy = -512.47807563 Ry Harris-Foulkes estimate = -512.47807569 Ry estimated scf accuracy < 0.00000042 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 94.2 secs total energy = -512.47807575 Ry Harris-Foulkes estimate = -512.47807574 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-11, avg # of iterations = 3.2 total cpu time spent up to now is 105.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8099 PWs) bands (ev): -24.7241 -24.7241 -24.6927 -24.6927 -9.4930 -9.4930 -9.4669 -9.4669 -9.4577 -9.4577 -9.4525 -9.4525 -8.7155 -8.7155 -8.6382 -8.6382 -8.6275 -8.6275 -8.5736 -8.5736 -8.5733 -8.5733 -8.5692 -8.5692 -8.5190 -8.5190 -8.3761 -8.3761 -8.2089 -8.2089 -8.1455 -8.1455 -8.0923 -8.0923 -8.0388 -8.0388 -5.8265 -5.8265 -4.7152 -4.7152 -4.3643 -4.3643 -4.3589 -4.3589 0.3825 0.3825 0.9062 0.9062 1.6871 1.6871 2.4746 2.4746 2.5139 2.5139 2.6265 2.6265 2.9025 2.9025 4.0673 4.0673 4.4297 4.4297 4.8364 4.8364 5.2575 5.2575 5.3570 5.3570 7.0209 7.0209 8.1819 8.1819 8.8386 8.8386 8.8389 8.8389 9.7346 9.7346 9.7424 9.7424 10.4365 10.4366 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 0.0000 0.0000 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 0.2917 ( 8085 PWs) bands (ev): -24.7241 -24.7241 -24.6927 -24.6927 -9.4927 -9.4927 -9.4669 -9.4669 -9.4579 -9.4579 -9.4519 -9.4519 -8.7163 -8.7163 -8.6382 -8.6382 -8.6274 -8.6274 -8.5774 -8.5774 -8.5752 -8.5752 -8.5706 -8.5706 -8.5153 -8.5153 -8.3801 -8.3801 -8.2077 -8.2077 -8.1532 -8.1532 -8.0903 -8.0903 -8.0398 -8.0398 -5.6928 -5.6928 -4.7401 -4.7401 -4.5210 -4.5210 -4.3529 -4.3529 0.2433 0.2433 0.7382 0.7382 1.9510 1.9510 2.4292 2.4292 2.8021 2.8021 2.9799 2.9799 3.3607 3.3607 4.0774 4.0774 4.1974 4.1974 4.4482 4.4482 4.8382 4.8382 5.3303 5.3303 7.3856 7.3856 7.7237 7.7237 8.5085 8.5085 9.2941 9.2941 9.6642 9.6642 9.8347 9.8347 10.0707 10.0707 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 0.0000 0.0000 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 0.0000-0.5834 ( 8060 PWs) bands (ev): -24.7240 -24.7240 -24.6927 -24.6927 -9.4924 -9.4924 -9.4670 -9.4670 -9.4581 -9.4581 -9.4514 -9.4514 -8.7172 -8.7172 -8.6382 -8.6382 -8.6275 -8.6275 -8.5816 -8.5816 -8.5767 -8.5767 -8.5713 -8.5713 -8.5122 -8.5122 -8.3846 -8.3846 -8.2066 -8.2066 -8.1603 -8.1603 -8.0883 -8.0883 -8.0405 -8.0405 -5.5088 -5.5088 -4.7964 -4.7964 -4.7002 -4.7002 -4.3443 -4.3443 0.1313 0.1313 0.6510 0.6510 2.2606 2.2606 2.4667 2.4667 2.9135 2.9135 3.3501 3.3501 3.7421 3.7421 3.9808 3.9808 4.1339 4.1339 4.3535 4.3535 4.4204 4.4204 5.1691 5.1691 7.2403 7.2403 7.7439 7.7439 8.0251 8.0251 9.3827 9.3827 9.6382 9.6382 9.6991 9.6991 9.9184 9.9184 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 0.0000 0.0000 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 0.2830 0.1459 ( 8109 PWs) bands (ev): -24.7196 -24.7196 -24.6973 -24.6973 -9.4921 -9.4921 -9.4787 -9.4787 -9.4467 -9.4467 -9.4448 -9.4448 -8.7096 -8.7096 -8.6413 -8.6413 -8.6231 -8.6231 -8.5903 -8.5903 -8.5751 -8.5751 -8.5706 -8.5706 -8.4808 -8.4808 -8.3821 -8.3821 -8.2043 -8.2043 -8.1409 -8.1409 -8.1021 -8.1021 -8.0847 -8.0847 -5.6344 -5.6344 -4.8195 -4.8195 -4.4531 -4.4531 -4.4386 -4.4386 0.1802 0.1802 0.7748 0.7748 2.0461 2.0461 2.5011 2.5011 2.8148 2.8148 3.3368 3.3368 3.5305 3.5305 3.8049 3.8049 3.9953 3.9953 4.4985 4.4985 4.8147 4.8147 5.1426 5.1426 7.2869 7.2869 7.9597 7.9597 8.9194 8.9194 9.2155 9.2155 9.3293 9.3293 9.5474 9.5474 9.9780 9.9780 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 0.0000 0.0000 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 0.2830 0.4376 ( 8083 PWs) bands (ev): -24.7195 -24.7195 -24.6973 -24.6973 -9.4916 -9.4916 -9.4790 -9.4790 -9.4461 -9.4461 -9.4450 -9.4450 -8.7098 -8.7098 -8.6409 -8.6409 -8.6233 -8.6233 -8.5927 -8.5927 -8.5778 -8.5778 -8.5714 -8.5714 -8.4796 -8.4796 -8.3861 -8.3861 -8.2029 -8.2029 -8.1497 -8.1497 -8.0989 -8.0989 -8.0850 -8.0850 -5.4413 -5.4413 -4.8597 -4.8597 -4.6559 -4.6559 -4.4386 -4.4386 0.2223 0.2223 0.5846 0.5846 2.1185 2.1185 2.6240 2.6240 3.0609 3.0609 3.4639 3.4639 3.8092 3.8092 3.9472 3.9472 4.2060 4.2060 4.3026 4.3026 4.5511 4.5511 4.9562 4.9562 6.8245 6.8245 7.9470 7.9470 8.6623 8.6623 8.8798 8.8798 8.9776 8.9776 9.8298 9.8299 9.9954 9.9954 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 0.0000 0.0000 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 = 0.0000-0.5661-0.2917 ( 8104 PWs) bands (ev): -24.7085 -24.7085 -24.7085 -24.7085 -9.4879 -9.4879 -9.4879 -9.4879 -9.4393 -9.4393 -9.4393 -9.4393 -8.6813 -8.6813 -8.6812 -8.6812 -8.5929 -8.5929 -8.5929 -8.5929 -8.5866 -8.5866 -8.5866 -8.5866 -8.4135 -8.4135 -8.4135 -8.4135 -8.1675 -8.1675 -8.1675 -8.1675 -8.1237 -8.1237 -8.1237 -8.1237 -5.1852 -5.1852 -5.1851 -5.1851 -4.5324 -4.5324 -4.5322 -4.5322 0.3882 0.3882 0.3882 0.3882 2.3657 2.3657 2.3657 2.3657 3.5574 3.5574 3.5574 3.5574 3.9020 3.9020 3.9020 3.9020 4.1454 4.1454 4.1454 4.1454 4.6718 4.6718 4.6718 4.6718 7.1071 7.1071 7.1072 7.1072 9.0015 9.0015 9.0015 9.0015 9.2331 9.2331 9.2331 9.2331 10.1401 10.1402 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 0.0000 0.0000 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 = 0.0000-0.5661-0.0000 ( 8087 PWs) bands (ev): -24.7085 -24.7085 -24.7084 -24.7084 -9.4882 -9.4882 -9.4875 -9.4875 -9.4396 -9.4396 -9.4390 -9.4390 -8.6813 -8.6813 -8.6812 -8.6812 -8.5929 -8.5929 -8.5928 -8.5928 -8.5871 -8.5871 -8.5862 -8.5862 -8.4142 -8.4142 -8.4130 -8.4130 -8.1684 -8.1684 -8.1671 -8.1671 -8.1272 -8.1272 -8.1197 -8.1197 -5.2667 -5.2667 -5.0840 -5.0840 -4.5546 -4.5546 -4.5323 -4.5323 0.2227 0.2227 0.6180 0.6180 2.3239 2.3239 2.3839 2.3839 3.2132 3.2132 3.6136 3.6136 3.7438 3.7438 3.9867 3.9867 4.2042 4.2042 4.3728 4.3728 4.6305 4.6305 4.8404 4.8404 6.8334 6.8334 7.5804 7.5804 8.6237 8.6237 8.7617 8.7617 9.0653 9.0653 9.8128 9.8128 9.8398 9.8398 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 0.0000 0.0000 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 0.1327 0.1459 ( 8109 PWs) bands (ev): -24.7196 -24.7196 -24.6973 -24.6973 -9.4921 -9.4921 -9.4787 -9.4787 -9.4467 -9.4467 -9.4448 -9.4448 -8.7096 -8.7096 -8.6413 -8.6413 -8.6231 -8.6231 -8.5903 -8.5903 -8.5751 -8.5751 -8.5706 -8.5706 -8.4808 -8.4808 -8.3821 -8.3821 -8.2043 -8.2043 -8.1409 -8.1409 -8.1021 -8.1021 -8.0847 -8.0847 -5.6344 -5.6344 -4.8195 -4.8195 -4.4531 -4.4531 -4.4386 -4.4386 0.1802 0.1802 0.7748 0.7748 2.0461 2.0461 2.5011 2.5011 2.8148 2.8148 3.3368 3.3368 3.5305 3.5305 3.8049 3.8049 3.9953 3.9953 4.4985 4.4985 4.8147 4.8147 5.1426 5.1426 7.2869 7.2869 7.9597 7.9597 8.9194 8.9194 9.2155 9.2155 9.3293 9.3293 9.5474 9.5474 9.9779 9.9780 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 0.0000 0.0000 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 0.1327 0.4376 ( 8083 PWs) bands (ev): -24.7195 -24.7195 -24.6973 -24.6973 -9.4916 -9.4916 -9.4790 -9.4790 -9.4461 -9.4461 -9.4450 -9.4450 -8.7098 -8.7098 -8.6409 -8.6409 -8.6233 -8.6233 -8.5927 -8.5927 -8.5778 -8.5778 -8.5714 -8.5714 -8.4796 -8.4796 -8.3861 -8.3861 -8.2029 -8.2029 -8.1497 -8.1497 -8.0989 -8.0989 -8.0850 -8.0850 -5.4413 -5.4413 -4.8597 -4.8597 -4.6559 -4.6559 -4.4386 -4.4386 0.2223 0.2223 0.5846 0.5846 2.1185 2.1185 2.6240 2.6240 3.0609 3.0609 3.4639 3.4639 3.8092 3.8092 3.9472 3.9472 4.2060 4.2060 4.3026 4.3026 4.5511 4.5511 4.9562 4.9562 6.8245 6.8245 7.9470 7.9470 8.6623 8.6623 8.8798 8.8798 8.9776 8.9776 9.8298 9.8298 9.9954 9.9955 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 0.0000 0.0000 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 0.4157 0.2917 ( 8087 PWs) bands (ev): -24.7085 -24.7085 -24.7084 -24.7084 -9.4882 -9.4882 -9.4875 -9.4875 -9.4396 -9.4396 -9.4390 -9.4390 -8.6813 -8.6813 -8.6812 -8.6812 -8.5929 -8.5929 -8.5928 -8.5928 -8.5871 -8.5871 -8.5862 -8.5862 -8.4142 -8.4142 -8.4130 -8.4130 -8.1684 -8.1684 -8.1671 -8.1671 -8.1272 -8.1272 -8.1197 -8.1197 -5.2667 -5.2667 -5.0840 -5.0840 -4.5544 -4.5544 -4.5324 -4.5324 0.2227 0.2227 0.6180 0.6180 2.3239 2.3239 2.3839 2.3839 3.2131 3.2131 3.6135 3.6135 3.7439 3.7439 3.9867 3.9867 4.2042 4.2042 4.3728 4.3728 4.6305 4.6305 4.8404 4.8404 6.8334 6.8334 7.5804 7.5804 8.6237 8.6237 8.7616 8.7617 9.0653 9.0653 9.8128 9.8128 9.8398 9.8398 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 0.0000 0.0000 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 0.4157 0.5834 ( 8072 PWs) bands (ev): -24.7084 -24.7084 -24.7084 -24.7084 -9.4879 -9.4879 -9.4879 -9.4879 -9.4395 -9.4395 -9.4395 -9.4395 -8.6809 -8.6809 -8.6809 -8.6809 -8.5939 -8.5939 -8.5939 -8.5939 -8.5881 -8.5881 -8.5881 -8.5881 -8.4122 -8.4122 -8.4122 -8.4122 -8.1684 -8.1684 -8.1684 -8.1684 -8.1228 -8.1228 -8.1228 -8.1228 -5.1538 -5.1538 -5.1536 -5.1536 -4.5720 -4.5720 -4.5718 -4.5718 0.4594 0.4594 0.4595 0.4595 2.3208 2.3208 2.3208 2.3208 3.2788 3.2788 3.2788 3.2788 4.0442 4.0442 4.0443 4.0443 4.3361 4.3361 4.3361 4.3361 4.5824 4.5824 4.5824 4.5824 7.3604 7.3604 7.3604 7.3604 8.3587 8.3587 8.3588 8.3588 9.5767 9.5767 9.5767 9.5767 9.6325 9.6325 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 0.0000 0.0000 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 0.4157 0.0000 ( 8118 PWs) bands (ev): -24.7085 -24.7085 -24.7084 -24.7084 -9.4886 -9.4886 -9.4872 -9.4872 -9.4398 -9.4398 -9.4386 -9.4386 -8.6817 -8.6817 -8.6814 -8.6814 -8.5922 -8.5922 -8.5922 -8.5922 -8.5854 -8.5854 -8.5842 -8.5842 -8.4164 -8.4164 -8.4139 -8.4139 -8.1689 -8.1689 -8.1664 -8.1664 -8.1308 -8.1308 -8.1158 -8.1158 -5.3573 -5.3573 -4.9975 -4.9975 -4.5373 -4.5373 -4.5370 -4.5370 0.0494 0.0494 0.8413 0.8413 2.3332 2.3332 2.4577 2.4577 2.8864 2.8864 3.3967 3.3967 3.6630 3.6630 4.0262 4.0262 4.3560 4.3560 4.4895 4.4895 4.9388 4.9388 4.9949 4.9949 6.4999 6.4999 8.1083 8.1083 8.7478 8.7478 8.8696 8.8696 8.9580 8.9580 9.5377 9.5378 9.6116 9.6116 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 0.0000 0.0000 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 = 0.2500-0.4334-0.1459 ( 8083 PWs) bands (ev): -24.7195 -24.7195 -24.6973 -24.6973 -9.4916 -9.4916 -9.4790 -9.4790 -9.4461 -9.4461 -9.4450 -9.4450 -8.7098 -8.7098 -8.6409 -8.6409 -8.6233 -8.6233 -8.5927 -8.5927 -8.5778 -8.5778 -8.5714 -8.5714 -8.4796 -8.4796 -8.3861 -8.3861 -8.2029 -8.2029 -8.1497 -8.1497 -8.0989 -8.0989 -8.0850 -8.0850 -5.4413 -5.4413 -4.8596 -4.8596 -4.6557 -4.6557 -4.4387 -4.4387 0.2223 0.2223 0.5846 0.5846 2.1184 2.1184 2.6240 2.6240 3.0609 3.0609 3.4638 3.4638 3.8092 3.8092 3.9473 3.9473 4.2061 4.2061 4.3025 4.3025 4.5512 4.5512 4.9562 4.9562 6.8246 6.8246 7.9470 7.9470 8.6623 8.6623 8.8798 8.8798 8.9776 8.9776 9.8298 9.8299 9.9955 9.9956 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 0.0000 0.0000 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 = 0.2500-0.4334-0.7293 ( 8087 PWs) bands (ev): -24.7194 -24.7194 -24.6974 -24.6974 -9.4911 -9.4911 -9.4793 -9.4793 -9.4451 -9.4451 -9.4450 -9.4450 -8.7097 -8.7097 -8.6407 -8.6407 -8.6230 -8.6230 -8.5911 -8.5911 -8.5760 -8.5760 -8.5708 -8.5708 -8.4843 -8.4843 -8.3907 -8.3907 -8.2025 -8.2025 -8.1555 -8.1555 -8.0965 -8.0965 -8.0862 -8.0862 -5.2783 -5.2783 -4.9145 -4.9145 -4.6273 -4.6273 -4.6061 -4.6061 0.2374 0.2374 0.3168 0.3168 2.3522 2.3522 2.8391 2.8391 3.2531 3.2531 3.4869 3.4869 3.7149 3.7149 4.0534 4.0534 4.2756 4.2756 4.4407 4.4407 4.6120 4.6120 4.8995 4.8995 6.8981 6.8981 7.3727 7.3727 8.5447 8.5447 8.7134 8.7135 8.9885 8.9885 9.3601 9.3601 9.7756 9.7757 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 0.0000 0.0000 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 = 0.2500-0.1503 0.0000 ( 8085 PWs) bands (ev): -24.7241 -24.7241 -24.6927 -24.6927 -9.4927 -9.4927 -9.4669 -9.4669 -9.4579 -9.4579 -9.4519 -9.4519 -8.7163 -8.7163 -8.6382 -8.6382 -8.6274 -8.6274 -8.5774 -8.5774 -8.5752 -8.5752 -8.5706 -8.5706 -8.5153 -8.5153 -8.3801 -8.3801 -8.2077 -8.2077 -8.1532 -8.1532 -8.0903 -8.0903 -8.0398 -8.0398 -5.6928 -5.6928 -4.7401 -4.7401 -4.5208 -4.5208 -4.3531 -4.3531 0.2433 0.2433 0.7382 0.7382 1.9510 1.9510 2.4291 2.4291 2.8021 2.8021 2.9800 2.9800 3.3607 3.3607 4.0774 4.0774 4.1974 4.1974 4.4481 4.4481 4.8383 4.8383 5.3303 5.3303 7.3856 7.3856 7.7237 7.7237 8.5085 8.5085 9.2941 9.2941 9.6642 9.6642 9.8346 9.8346 10.0707 10.0708 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 0.0000 0.0000 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 = 0.2500-0.1503 0.2917 ( 8053 PWs) bands (ev): -24.7240 -24.7240 -24.6927 -24.6927 -9.4924 -9.4924 -9.4670 -9.4670 -9.4580 -9.4580 -9.4511 -9.4511 -8.7165 -8.7165 -8.6382 -8.6382 -8.6269 -8.6269 -8.5783 -8.5783 -8.5754 -8.5754 -8.5708 -8.5708 -8.5165 -8.5165 -8.3838 -8.3838 -8.2073 -8.2073 -8.1593 -8.1593 -8.0890 -8.0890 -8.0409 -8.0409 -5.5739 -5.5739 -4.7514 -4.7514 -4.5111 -4.5111 -4.5038 -4.5038 0.0936 0.0936 0.5894 0.5894 2.1949 2.1949 2.8075 2.8075 3.0301 3.0301 3.1767 3.1767 3.4693 3.4693 3.8890 3.8890 4.2656 4.2656 4.3835 4.3835 4.6901 4.6901 4.9647 4.9647 7.3192 7.3192 7.6705 7.6705 8.6676 8.6676 9.2516 9.2516 9.5823 9.5823 9.6574 9.6574 9.6907 9.6907 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 0.0000 0.0000 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 = 0.2500-0.1503-0.5834 ( 8066 PWs) bands (ev): -24.7240 -24.7240 -24.6928 -24.6928 -9.4921 -9.4921 -9.4670 -9.4670 -9.4581 -9.4581 -9.4504 -9.4504 -8.7166 -8.7166 -8.6383 -8.6383 -8.6265 -8.6265 -8.5789 -8.5789 -8.5757 -8.5757 -8.5712 -8.5712 -8.5177 -8.5177 -8.3881 -8.3881 -8.2069 -8.2069 -8.1649 -8.1649 -8.0876 -8.0876 -8.0416 -8.0416 -5.4084 -5.4084 -4.7535 -4.7535 -4.7217 -4.7217 -4.4913 -4.4913 -0.0275 -0.0275 0.5084 0.5084 2.5436 2.5436 2.8622 2.8622 3.0385 3.0385 3.5668 3.5668 3.7698 3.7698 3.8739 3.8739 4.1000 4.1000 4.3687 4.3687 4.6144 4.6144 4.7248 4.7248 6.8445 6.8445 7.9825 7.9825 8.4329 8.4329 8.8223 8.8223 9.4831 9.4831 9.7513 9.7514 9.8204 9.8204 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 0.0000 0.0000 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 =-0.5000-0.2654-0.2917 ( 8104 PWs) bands (ev): -24.7085 -24.7085 -24.7085 -24.7085 -9.4879 -9.4879 -9.4879 -9.4879 -9.4393 -9.4393 -9.4393 -9.4393 -8.6813 -8.6813 -8.6812 -8.6812 -8.5929 -8.5929 -8.5929 -8.5929 -8.5866 -8.5866 -8.5866 -8.5866 -8.4135 -8.4135 -8.4135 -8.4135 -8.1675 -8.1675 -8.1675 -8.1675 -8.1237 -8.1237 -8.1237 -8.1237 -5.1852 -5.1852 -5.1851 -5.1851 -4.5324 -4.5324 -4.5322 -4.5322 0.3882 0.3882 0.3882 0.3882 2.3657 2.3657 2.3657 2.3657 3.5574 3.5574 3.5574 3.5574 3.9020 3.9020 3.9020 3.9020 4.1454 4.1454 4.1454 4.1454 4.6718 4.6718 4.6718 4.6718 7.1071 7.1071 7.1072 7.1072 9.0015 9.0015 9.0015 9.0015 9.2331 9.2331 9.2331 9.2331 10.1401 10.1401 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 0.0000 0.0000 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 =-0.5000-0.2654-0.0000 ( 8087 PWs) bands (ev): -24.7085 -24.7085 -24.7084 -24.7084 -9.4882 -9.4882 -9.4875 -9.4875 -9.4396 -9.4396 -9.4390 -9.4390 -8.6813 -8.6813 -8.6812 -8.6812 -8.5929 -8.5929 -8.5928 -8.5928 -8.5871 -8.5871 -8.5862 -8.5862 -8.4142 -8.4142 -8.4130 -8.4130 -8.1684 -8.1684 -8.1671 -8.1671 -8.1272 -8.1272 -8.1197 -8.1197 -5.2667 -5.2667 -5.0840 -5.0840 -4.5546 -4.5546 -4.5323 -4.5323 0.2227 0.2227 0.6180 0.6180 2.3239 2.3239 2.3839 2.3839 3.2132 3.2132 3.6136 3.6136 3.7438 3.7438 3.9867 3.9867 4.2042 4.2042 4.3728 4.3728 4.6305 4.6305 4.8404 4.8404 6.8334 6.8334 7.5804 7.5804 8.6237 8.6237 8.7617 8.7617 9.0653 9.0653 9.8128 9.8128 9.8398 9.8398 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 0.0000 0.0000 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 0.0176-0.1459 ( 8083 PWs) bands (ev): -24.7195 -24.7195 -24.6973 -24.6973 -9.4916 -9.4916 -9.4790 -9.4790 -9.4461 -9.4461 -9.4450 -9.4450 -8.7098 -8.7098 -8.6409 -8.6409 -8.6233 -8.6233 -8.5927 -8.5927 -8.5778 -8.5778 -8.5714 -8.5714 -8.4796 -8.4796 -8.3861 -8.3861 -8.2029 -8.2029 -8.1497 -8.1497 -8.0989 -8.0989 -8.0850 -8.0850 -5.4413 -5.4413 -4.8596 -4.8596 -4.6557 -4.6557 -4.4387 -4.4387 0.2223 0.2223 0.5846 0.5846 2.1184 2.1184 2.6240 2.6240 3.0609 3.0609 3.4638 3.4638 3.8092 3.8092 3.9473 3.9473 4.2061 4.2061 4.3025 4.3025 4.5512 4.5512 4.9562 4.9562 6.8246 6.8246 7.9470 7.9470 8.6623 8.6623 8.8798 8.8798 8.9776 8.9776 9.8298 9.8299 9.9955 9.9955 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 0.0000 0.0000 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 0.0176-0.7293 ( 8087 PWs) bands (ev): -24.7194 -24.7194 -24.6974 -24.6974 -9.4911 -9.4911 -9.4793 -9.4793 -9.4451 -9.4451 -9.4450 -9.4450 -8.7097 -8.7097 -8.6407 -8.6407 -8.6230 -8.6230 -8.5911 -8.5911 -8.5760 -8.5760 -8.5708 -8.5708 -8.4843 -8.4843 -8.3907 -8.3907 -8.2025 -8.2025 -8.1555 -8.1555 -8.0965 -8.0965 -8.0862 -8.0862 -5.2783 -5.2783 -4.9145 -4.9145 -4.6273 -4.6273 -4.6061 -4.6061 0.2374 0.2374 0.3168 0.3168 2.3522 2.3522 2.8391 2.8391 3.2531 3.2531 3.4869 3.4869 3.7149 3.7149 4.0534 4.0534 4.2756 4.2756 4.4407 4.4407 4.6120 4.6120 4.8995 4.8995 6.8981 6.8981 7.3727 7.3727 8.5447 8.5447 8.7134 8.7135 8.9885 8.9885 9.3601 9.3601 9.7756 9.7757 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 0.0000 0.0000 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 =-0.5000-0.8315-0.5834 ( 8060 PWs) bands (ev): -24.7240 -24.7240 -24.6927 -24.6927 -9.4924 -9.4924 -9.4670 -9.4670 -9.4581 -9.4581 -9.4514 -9.4514 -8.7172 -8.7172 -8.6382 -8.6382 -8.6275 -8.6275 -8.5816 -8.5816 -8.5767 -8.5767 -8.5713 -8.5713 -8.5122 -8.5122 -8.3846 -8.3846 -8.2066 -8.2066 -8.1603 -8.1603 -8.0883 -8.0883 -8.0405 -8.0405 -5.5089 -5.5089 -4.7962 -4.7962 -4.7002 -4.7002 -4.3445 -4.3445 0.1313 0.1313 0.6510 0.6510 2.2605 2.2605 2.4667 2.4667 2.9135 2.9135 3.3500 3.3500 3.7422 3.7422 3.9809 3.9809 4.1339 4.1339 4.3535 4.3535 4.4203 4.4203 5.1691 5.1691 7.2403 7.2403 7.7439 7.7440 8.0252 8.0252 9.3827 9.3828 9.6382 9.6382 9.6991 9.6991 9.9184 9.9185 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 0.0000 0.0000 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 =-0.5000-0.8315-0.2917 ( 8066 PWs) bands (ev): -24.7240 -24.7240 -24.6928 -24.6928 -9.4921 -9.4921 -9.4670 -9.4670 -9.4581 -9.4581 -9.4504 -9.4504 -8.7166 -8.7166 -8.6383 -8.6383 -8.6265 -8.6265 -8.5789 -8.5789 -8.5757 -8.5757 -8.5712 -8.5712 -8.5177 -8.5177 -8.3881 -8.3881 -8.2069 -8.2069 -8.1649 -8.1649 -8.0876 -8.0876 -8.0416 -8.0416 -5.4084 -5.4084 -4.7533 -4.7533 -4.7217 -4.7217 -4.4914 -4.4914 -0.0274 -0.0274 0.5084 0.5084 2.5436 2.5436 2.8621 2.8621 3.0385 3.0385 3.5668 3.5668 3.7698 3.7698 3.8740 3.8740 4.1000 4.1000 4.3688 4.3688 4.6143 4.6143 4.7248 4.7248 6.8445 6.8445 7.9825 7.9825 8.4330 8.4330 8.8223 8.8223 9.4831 9.4831 9.7513 9.7514 9.8204 9.8204 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 0.0000 0.0000 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 =-0.5000-0.8315-1.1669 ( 8118 PWs) bands (ev): -24.7240 -24.7240 -24.6929 -24.6929 -9.4918 -9.4918 -9.4671 -9.4671 -9.4581 -9.4581 -9.4495 -9.4495 -8.7160 -8.7160 -8.6383 -8.6383 -8.6259 -8.6259 -8.5759 -8.5759 -8.5744 -8.5744 -8.5706 -8.5706 -8.5240 -8.5240 -8.3923 -8.3923 -8.2072 -8.2072 -8.1691 -8.1691 -8.0869 -8.0869 -8.0425 -8.0425 -5.2606 -5.2606 -4.7195 -4.7195 -4.7136 -4.7136 -4.7066 -4.7066 -0.1557 -0.1557 0.4239 0.4239 2.7159 2.7159 3.1936 3.1936 3.2185 3.2185 3.8221 3.8221 3.8722 3.8722 3.8769 3.8769 3.8846 3.8846 4.2130 4.2130 4.5821 4.5821 5.0135 5.0135 6.2804 6.2804 8.4637 8.4637 8.5381 8.5381 8.6202 8.6202 8.6537 8.6538 9.6397 9.6397 9.7472 9.7475 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 0.0000 0.0000 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 5.7868 ev ! total energy = -512.47807575 Ry Harris-Foulkes estimate = -512.47807576 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.82203768 Ry hartree contribution = 123.44966113 Ry xc contribution = -181.48131890 Ry ewald contribution = -276.62438030 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KInTe2.save init_run : 3.71s CPU 3.86s WALL ( 1 calls) electrons : 94.44s CPU 95.56s WALL ( 1 calls) Called by init_run: wfcinit : 3.21s CPU 3.29s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 81.35s CPU 82.29s WALL ( 9 calls) sum_band : 11.88s CPU 11.98s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 1.20s CPU 1.23s WALL ( 9 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 456 calls) cegterg : 79.34s CPU 80.16s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.98s CPU 1.95s WALL ( 216 calls) addusdens : 0.74s CPU 0.75s WALL ( 9 calls) Called by *egterg: h_psi : 50.68s CPU 51.38s WALL ( 1043 calls) s_psi : 3.96s CPU 3.94s WALL ( 1043 calls) g_psi : 0.06s CPU 0.05s WALL ( 803 calls) cdiaghg : 21.69s CPU 21.72s WALL ( 995 calls) cegterg:over : 2.54s CPU 2.59s WALL ( 803 calls) cegterg:upda : 1.42s CPU 1.39s WALL ( 803 calls) cegterg:last : 0.48s CPU 0.51s WALL ( 216 calls) cdiaghg:chol : 0.95s CPU 0.86s WALL ( 995 calls) cdiaghg:inve : 0.60s CPU 0.59s WALL ( 995 calls) cdiaghg:para : 1.32s CPU 1.42s WALL ( 1990 calls) Called by h_psi: h_psi:vloc : 44.49s CPU 45.24s WALL ( 1043 calls) h_psi:vnl : 6.12s CPU 6.08s WALL ( 1043 calls) add_vuspsi : 3.26s CPU 3.22s WALL ( 1043 calls) General routines calbec : 3.83s CPU 3.84s WALL ( 1259 calls) fft : 0.14s CPU 0.17s WALL ( 273 calls) ffts : 0.04s CPU 0.04s WALL ( 72 calls) fftw : 50.92s CPU 51.74s WALL ( 239048 calls) interpolate : 0.08s CPU 0.09s WALL ( 72 calls) Parallel routines fft_scatter : 37.08s CPU 37.21s WALL ( 239393 calls) PWSCF : 1m45.99s CPU 1m51.50s WALL This run was terminated on: 5:33:11 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=