Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2:56:40 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 53 40 11 2364 1545 221 Max 54 41 12 2369 1566 225 Sum 3863 2905 799 170391 111879 16013 bravais-lattice index = 14 lattice parameter (alat) = 14.6095 a.u. unit-cell volume = 3155.2551 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 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)= 14.609472 celldm(2)= 1.044626 celldm(3)= 1.087440 celldm(4)= 0.454457 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.044626 0.000000 ) a(3) = ( 0.000000 0.494195 0.968658 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.957281 -0.488390 ) b(3) = ( 0.000000 0.000000 1.032356 ) 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 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 PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) Te 6.00 127.60000 Te( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3441188), wk = 0.0740741 k( 3) = ( 0.0000000 0.3190936 -0.1627968), wk = 0.0740741 k( 4) = ( 0.0000000 0.3190936 0.1813220), wk = 0.0740741 k( 5) = ( 0.0000000 0.3190936 -0.5069156), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3441188), wk = 0.0740741 k( 8) = ( 0.3333333 0.3190936 -0.1627968), wk = 0.0740741 k( 9) = ( 0.3333333 0.3190936 0.1813220), wk = 0.0740741 k( 10) = ( 0.3333333 0.3190936 -0.5069156), wk = 0.0740741 k( 11) = ( 0.3333333 -0.0000000 -0.3441188), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3190936 0.1627968), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3190936 -0.1813220), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3190936 0.5069156), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 170391 G-vectors FFT dimensions: ( 72, 72, 75) Smooth grid: 111879 G-vectors FFT dimensions: ( 60, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 402, 124) NL pseudopotentials 1.25 Mb ( 201, 408) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2365) G-vector shells 0.02 Mb ( 2256) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.04 Mb ( 402, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 103.98709, renormalised to 104.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 68.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 6.1 total cpu time spent up to now is 27.0 secs total energy = -808.69258772 Ry Harris-Foulkes estimate = -808.83047201 Ry estimated scf accuracy < 0.22574668 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 3.0 total cpu time spent up to now is 38.2 secs total energy = -808.71244931 Ry Harris-Foulkes estimate = -808.83871133 Ry estimated scf accuracy < 0.25155508 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 2.0 total cpu time spent up to now is 46.9 secs total energy = -808.77252510 Ry Harris-Foulkes estimate = -808.77813905 Ry estimated scf accuracy < 0.01354834 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 2.2 total cpu time spent up to now is 55.8 secs total energy = -808.77590848 Ry Harris-Foulkes estimate = -808.77626843 Ry estimated scf accuracy < 0.00095276 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-07, avg # of iterations = 4.4 total cpu time spent up to now is 65.8 secs total energy = -808.77608846 Ry Harris-Foulkes estimate = -808.77609899 Ry estimated scf accuracy < 0.00002811 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 76.4 secs total energy = -808.77610070 Ry Harris-Foulkes estimate = -808.77610100 Ry estimated scf accuracy < 0.00000245 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 2.0 total cpu time spent up to now is 84.8 secs total energy = -808.77610137 Ry Harris-Foulkes estimate = -808.77610138 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 2.0 total cpu time spent up to now is 93.9 secs total energy = -808.77610144 Ry Harris-Foulkes estimate = -808.77610144 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-11, avg # of iterations = 2.2 total cpu time spent up to now is 103.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13993 PWs) bands (ev): -10.7711 -10.7711 -10.7688 -10.7688 -10.7454 -10.7454 -10.7453 -10.7453 -10.7351 -10.7351 -10.7107 -10.7107 -10.7095 -10.7095 -10.6951 -10.6951 -9.9923 -9.9923 -9.9786 -9.9786 -9.9476 -9.9476 -9.9310 -9.9310 -9.8838 -9.8838 -9.8751 -9.8751 -9.8731 -9.8731 -9.8535 -9.8535 -9.8450 -9.8450 -9.8381 -9.8381 -9.8380 -9.8380 -9.8196 -9.8196 -7.9799 -7.9799 -7.5497 -7.5497 -7.5175 -7.5175 -7.4875 -7.4875 -6.6164 -6.6164 -6.3413 -6.3413 -6.2555 -6.2555 -6.0487 -6.0487 -1.5443 -1.5443 -1.1995 -1.1995 -1.1122 -1.1122 -0.6463 -0.6463 0.5773 0.5773 0.9005 0.9005 1.0394 1.0394 1.1814 1.1814 1.4576 1.4576 1.7176 1.7176 1.8389 1.8389 2.0661 2.0661 2.2387 2.2387 2.4894 2.4894 2.7022 2.7022 2.9101 2.9101 2.9276 2.9276 3.1804 3.1804 3.2364 3.2364 3.3578 3.3578 3.5051 3.5051 3.6902 3.6902 4.0057 4.0057 4.1291 4.1291 5.5077 5.5077 5.5465 5.5465 6.0933 6.0933 6.1191 6.1191 7.6834 7.6834 7.9767 7.9767 7.9909 7.9909 8.1442 8.1442 8.3951 8.3951 8.6656 8.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3441 ( 13986 PWs) bands (ev): -10.7731 -10.7731 -10.7715 -10.7715 -10.7447 -10.7447 -10.7414 -10.7414 -10.7318 -10.7318 -10.7208 -10.7208 -10.7010 -10.7010 -10.6957 -10.6957 -9.9952 -9.9952 -9.9862 -9.9862 -9.9391 -9.9391 -9.9305 -9.9305 -9.8844 -9.8844 -9.8784 -9.8784 -9.8635 -9.8635 -9.8536 -9.8536 -9.8456 -9.8456 -9.8435 -9.8435 -9.8334 -9.8334 -9.8247 -9.8247 -7.8640 -7.8640 -7.6439 -7.6439 -7.5079 -7.5079 -7.4924 -7.4924 -6.6049 -6.6049 -6.4968 -6.4968 -6.1887 -6.1887 -6.0636 -6.0636 -1.4968 -1.4968 -1.2542 -1.2542 -0.6795 -0.6795 -0.4863 -0.4863 0.7327 0.7327 0.8093 0.8093 0.9445 0.9445 1.3282 1.3282 1.5453 1.5453 1.6719 1.6719 1.7896 1.7896 1.9748 1.9748 2.1895 2.1895 2.3972 2.3972 2.4423 2.4423 2.6803 2.6803 2.7537 2.7537 2.8100 2.8100 3.1157 3.1157 3.2650 3.2650 3.3755 3.3755 3.5415 3.5415 3.7265 3.7265 3.9341 3.9341 5.9572 5.9572 6.2610 6.2610 6.4935 6.4935 6.6201 6.6201 7.6731 7.6732 7.7935 7.7935 7.9635 7.9635 8.2842 8.2842 8.5076 8.5076 8.5683 8.5683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3191-0.1628 ( 13955 PWs) bands (ev): -10.7712 -10.7712 -10.7691 -10.7691 -10.7457 -10.7457 -10.7451 -10.7451 -10.7350 -10.7350 -10.7106 -10.7106 -10.7096 -10.7096 -10.6950 -10.6950 -9.9928 -9.9928 -9.9786 -9.9786 -9.9484 -9.9484 -9.9307 -9.9307 -9.8839 -9.8839 -9.8747 -9.8747 -9.8733 -9.8733 -9.8534 -9.8534 -9.8450 -9.8450 -9.8382 -9.8382 -9.8379 -9.8379 -9.8196 -9.8196 -7.8580 -7.8580 -7.6082 -7.6082 -7.5443 -7.5443 -7.5015 -7.5015 -6.7046 -6.7046 -6.3113 -6.3113 -6.2508 -6.2508 -6.0769 -6.0769 -1.4747 -1.4747 -1.1529 -1.1529 -1.0201 -1.0201 -0.3798 -0.3798 0.7023 0.7023 0.7394 0.7394 0.9722 0.9722 1.2455 1.2455 1.5730 1.5730 1.6666 1.6666 2.0594 2.0594 2.1016 2.1016 2.2821 2.2821 2.4249 2.4249 2.5381 2.5381 2.6124 2.6124 2.7800 2.7800 2.8856 2.8856 3.0804 3.0804 3.2035 3.2035 3.3673 3.3673 3.4926 3.4926 3.6994 3.6994 3.8879 3.8879 5.8776 5.8776 6.2218 6.2218 6.2565 6.2565 6.6848 6.6848 7.6816 7.6816 7.8999 7.8999 8.0885 8.0885 8.2627 8.2628 8.3221 8.3221 8.5366 8.5366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3191 0.1813 ( 13987 PWs) bands (ev): -10.7729 -10.7729 -10.7711 -10.7711 -10.7449 -10.7449 -10.7415 -10.7415 -10.7320 -10.7320 -10.7209 -10.7209 -10.7011 -10.7011 -10.6957 -10.6957 -9.9946 -9.9946 -9.9860 -9.9860 -9.9395 -9.9395 -9.9307 -9.9307 -9.8845 -9.8845 -9.8787 -9.8787 -9.8637 -9.8637 -9.8537 -9.8537 -9.8456 -9.8456 -9.8434 -9.8434 -9.8333 -9.8333 -9.8247 -9.8247 -7.8467 -7.8467 -7.5942 -7.5942 -7.5534 -7.5534 -7.5378 -7.5378 -6.6045 -6.6045 -6.4823 -6.4823 -6.1627 -6.1627 -6.0553 -6.0553 -1.5364 -1.5364 -1.3239 -1.3239 -0.7845 -0.7845 -0.5711 -0.5711 0.6347 0.6347 0.6730 0.6730 0.8787 0.8787 1.4637 1.4637 1.6388 1.6388 1.8222 1.8222 1.9331 1.9331 2.0500 2.0500 2.2880 2.2880 2.3946 2.3946 2.6272 2.6272 2.7323 2.7323 2.8994 2.8994 2.9916 2.9916 3.1671 3.1671 3.3668 3.3668 3.5236 3.5236 3.6020 3.6020 3.6817 3.6817 3.9399 3.9399 5.6488 5.6488 5.9050 5.9050 6.1731 6.1731 6.2017 6.2017 7.5958 7.5958 7.6580 7.6580 7.7436 7.7436 8.0744 8.0744 8.3235 8.3235 8.3968 8.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3191-0.5069 ( 13967 PWs) bands (ev): -10.7731 -10.7731 -10.7714 -10.7714 -10.7451 -10.7451 -10.7413 -10.7413 -10.7318 -10.7318 -10.7209 -10.7209 -10.7010 -10.7010 -10.6956 -10.6956 -9.9946 -9.9946 -9.9867 -9.9867 -9.9397 -9.9397 -9.9304 -9.9304 -9.8844 -9.8844 -9.8786 -9.8786 -9.8635 -9.8635 -9.8536 -9.8536 -9.8457 -9.8457 -9.8434 -9.8434 -9.8333 -9.8333 -9.8247 -9.8247 -7.7064 -7.7064 -7.6761 -7.6761 -7.6393 -7.6393 -7.4886 -7.4886 -6.6802 -6.6802 -6.4397 -6.4397 -6.1749 -6.1749 -6.0728 -6.0728 -1.4705 -1.4705 -1.2954 -1.2954 -0.7041 -0.7041 -0.3148 -0.3148 0.5775 0.5775 0.8354 0.8354 0.9872 0.9872 1.3554 1.3554 1.5020 1.5020 1.6927 1.6927 1.8594 1.8594 2.0357 2.0357 2.1795 2.1795 2.3864 2.3864 2.5282 2.5282 2.7211 2.7211 2.8113 2.8113 3.0046 3.0046 3.0746 3.0746 3.1523 3.1523 3.2233 3.2233 3.5019 3.5019 3.6469 3.6469 3.7130 3.7130 6.0210 6.0210 6.1523 6.1523 6.4525 6.4525 6.7526 6.7526 7.6132 7.6132 7.7796 7.7796 7.8448 7.8448 8.1612 8.1612 8.2965 8.2965 8.4842 8.4842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 13996 PWs) bands (ev): -10.7689 -10.7689 -10.7614 -10.7614 -10.7562 -10.7562 -10.7438 -10.7438 -10.7320 -10.7320 -10.7215 -10.7215 -10.7024 -10.7024 -10.6966 -10.6966 -9.9853 -9.9853 -9.9722 -9.9722 -9.9542 -9.9542 -9.9401 -9.9401 -9.8850 -9.8850 -9.8822 -9.8822 -9.8619 -9.8619 -9.8541 -9.8541 -9.8433 -9.8433 -9.8394 -9.8394 -9.8327 -9.8327 -9.8243 -9.8243 -7.8582 -7.8582 -7.6309 -7.6309 -7.5004 -7.5004 -7.4829 -7.4829 -6.6407 -6.6407 -6.5763 -6.5763 -6.1041 -6.1041 -6.0624 -6.0624 -1.4806 -1.4806 -1.3025 -1.3025 -0.9463 -0.9463 -0.7570 -0.7570 0.7831 0.7831 0.9903 0.9903 1.2685 1.2685 1.3467 1.3467 1.5531 1.5531 1.7168 1.7168 1.9575 1.9575 2.2076 2.2076 2.2371 2.2371 2.4612 2.4612 2.6155 2.6155 2.7924 2.7924 2.8839 2.8839 2.9660 2.9660 3.1860 3.1860 3.2537 3.2537 3.3791 3.3791 3.4745 3.4745 3.5636 3.5636 3.9099 3.9099 5.8066 5.8066 5.8890 5.8890 5.9961 5.9961 6.0830 6.0830 7.3531 7.3531 7.6068 7.6068 7.8897 7.8897 8.1623 8.1623 8.1924 8.1925 8.3227 8.3228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3441 ( 14007 PWs) bands (ev): -10.7703 -10.7703 -10.7654 -10.7654 -10.7534 -10.7534 -10.7467 -10.7467 -10.7291 -10.7291 -10.7160 -10.7160 -10.7028 -10.7028 -10.6982 -10.6982 -9.9961 -9.9961 -9.9704 -9.9704 -9.9490 -9.9490 -9.9363 -9.9363 -9.8828 -9.8828 -9.8793 -9.8793 -9.8630 -9.8630 -9.8565 -9.8565 -9.8449 -9.8449 -9.8423 -9.8423 -9.8346 -9.8346 -9.8217 -9.8217 -7.7640 -7.7640 -7.6222 -7.6222 -7.5366 -7.5366 -7.5027 -7.5027 -6.6450 -6.6450 -6.6102 -6.6102 -6.1606 -6.1606 -6.1053 -6.1053 -1.2997 -1.2997 -1.0409 -1.0409 -0.8542 -0.8542 -0.6344 -0.6344 0.9604 0.9604 1.0458 1.0458 1.1639 1.1639 1.3925 1.3925 1.5307 1.5307 1.6894 1.6894 1.7983 1.7983 1.8725 1.8725 2.0841 2.0841 2.2878 2.2878 2.4273 2.4273 2.5874 2.5874 2.6858 2.6858 2.9253 2.9253 2.9987 2.9987 3.1439 3.1439 3.3078 3.3078 3.3788 3.3788 3.5950 3.5950 3.7999 3.7999 5.9941 5.9941 6.0913 6.0913 6.4200 6.4200 6.5970 6.5970 7.6168 7.6168 7.8215 7.8216 7.9672 7.9672 8.3156 8.3156 8.4700 8.4700 8.6415 8.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3191-0.1628 ( 13992 PWs) bands (ev): -10.7693 -10.7693 -10.7613 -10.7613 -10.7566 -10.7566 -10.7437 -10.7437 -10.7317 -10.7317 -10.7214 -10.7214 -10.7024 -10.7024 -10.6967 -10.6967 -9.9854 -9.9854 -9.9723 -9.9723 -9.9551 -9.9551 -9.9404 -9.9404 -9.8846 -9.8846 -9.8819 -9.8819 -9.8619 -9.8619 -9.8541 -9.8541 -9.8433 -9.8433 -9.8394 -9.8394 -9.8327 -9.8327 -9.8243 -9.8243 -7.7630 -7.7630 -7.6296 -7.6296 -7.5204 -7.5204 -7.4942 -7.4942 -6.7316 -6.7316 -6.6069 -6.6069 -6.1020 -6.1020 -6.0820 -6.0820 -1.3982 -1.3982 -1.1890 -1.1890 -0.8450 -0.8450 -0.5012 -0.5012 0.9267 0.9267 1.0536 1.0536 1.2372 1.2372 1.4236 1.4236 1.4688 1.4688 1.6529 1.6529 1.8750 1.8750 2.0460 2.0460 2.1460 2.1460 2.3413 2.3413 2.5255 2.5255 2.6313 2.6313 2.7258 2.7258 2.8785 2.8785 2.9791 2.9791 3.1569 3.1569 3.2409 3.2409 3.3352 3.3352 3.4875 3.4875 3.7249 3.7249 6.0074 6.0074 6.1777 6.1777 6.2683 6.2683 6.3750 6.3750 7.5442 7.5442 7.8612 7.8612 8.0551 8.0551 8.3927 8.3927 8.4868 8.4868 8.5694 8.5695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3191 0.1813 ( 13991 PWs) bands (ev): -10.7700 -10.7700 -10.7652 -10.7652 -10.7535 -10.7535 -10.7468 -10.7468 -10.7291 -10.7291 -10.7161 -10.7161 -10.7029 -10.7029 -10.6983 -10.6983 -9.9951 -9.9951 -9.9708 -9.9708 -9.9499 -9.9499 -9.9361 -9.9361 -9.8828 -9.8828 -9.8794 -9.8794 -9.8631 -9.8631 -9.8566 -9.8566 -9.8448 -9.8448 -9.8423 -9.8423 -9.8345 -9.8345 -9.8217 -9.8217 -7.7518 -7.7518 -7.6017 -7.6017 -7.5569 -7.5569 -7.5307 -7.5307 -6.6477 -6.6477 -6.6002 -6.6002 -6.1407 -6.1407 -6.0923 -6.0923 -1.3664 -1.3664 -1.1557 -1.1557 -0.9129 -0.9129 -0.7231 -0.7231 0.8880 0.8880 0.9506 0.9506 1.0973 1.0973 1.5215 1.5215 1.7218 1.7218 1.7750 1.7750 1.9367 1.9367 2.0713 2.0713 2.1798 2.1798 2.3279 2.3279 2.4959 2.4959 2.6302 2.6302 2.7885 2.7885 2.9199 2.9199 3.0895 3.0895 3.2510 3.2510 3.4184 3.4184 3.4455 3.4455 3.5611 3.5611 3.7732 3.7732 5.7250 5.7250 5.8626 5.8626 6.1032 6.1032 6.2644 6.2644 7.4086 7.4086 7.6041 7.6041 7.8288 7.8288 8.1305 8.1305 8.2229 8.2229 8.3436 8.3436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3191-0.5069 ( 13988 PWs) bands (ev): -10.7704 -10.7704 -10.7652 -10.7652 -10.7540 -10.7540 -10.7464 -10.7464 -10.7290 -10.7290 -10.7160 -10.7160 -10.7029 -10.7029 -10.6982 -10.6982 -9.9955 -9.9955 -9.9710 -9.9710 -9.9498 -9.9498 -9.9363 -9.9363 -9.8827 -9.8827 -9.8792 -9.8792 -9.8630 -9.8630 -9.8565 -9.8565 -9.8449 -9.8449 -9.8423 -9.8423 -9.8346 -9.8346 -9.8217 -9.8217 -7.6614 -7.6614 -7.6236 -7.6236 -7.6014 -7.6014 -7.5115 -7.5115 -6.7133 -6.7133 -6.6088 -6.6088 -6.1451 -6.1451 -6.1048 -6.1048 -1.2771 -1.2771 -1.0575 -1.0575 -0.8425 -0.8425 -0.5167 -0.5167 0.8722 0.8722 1.0836 1.0836 1.1853 1.1853 1.3510 1.3510 1.4969 1.4969 1.7060 1.7060 1.8413 1.8413 2.0178 2.0178 2.1797 2.1797 2.3512 2.3512 2.4127 2.4127 2.5952 2.5952 2.7185 2.7185 2.9441 2.9441 2.9632 2.9632 3.0954 3.0954 3.1906 3.1906 3.2820 3.2820 3.3987 3.3987 3.6326 3.6326 5.9430 5.9430 6.1297 6.1297 6.4350 6.4350 6.6523 6.6523 7.7985 7.7985 7.8979 7.8979 8.0649 8.0649 8.1051 8.1051 8.4584 8.4585 8.6089 8.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3441 ( 14007 PWs) bands (ev): -10.7702 -10.7702 -10.7654 -10.7654 -10.7534 -10.7534 -10.7467 -10.7467 -10.7291 -10.7291 -10.7159 -10.7159 -10.7029 -10.7029 -10.6982 -10.6982 -9.9961 -9.9961 -9.9704 -9.9704 -9.9490 -9.9490 -9.9363 -9.9363 -9.8829 -9.8829 -9.8793 -9.8793 -9.8631 -9.8631 -9.8565 -9.8565 -9.8449 -9.8449 -9.8423 -9.8423 -9.8346 -9.8346 -9.8217 -9.8217 -7.7640 -7.7640 -7.6222 -7.6222 -7.5366 -7.5366 -7.5027 -7.5027 -6.6449 -6.6449 -6.6102 -6.6102 -6.1606 -6.1606 -6.1054 -6.1054 -1.2997 -1.2997 -1.0409 -1.0409 -0.8542 -0.8542 -0.6344 -0.6344 0.9604 0.9604 1.0458 1.0458 1.1639 1.1639 1.3925 1.3925 1.5307 1.5307 1.6894 1.6894 1.7983 1.7983 1.8725 1.8725 2.0841 2.0841 2.2879 2.2879 2.4273 2.4273 2.5874 2.5874 2.6858 2.6858 2.9253 2.9253 2.9987 2.9987 3.1439 3.1439 3.3078 3.3078 3.3788 3.3788 3.5950 3.5950 3.7999 3.7999 5.9941 5.9941 6.0913 6.0913 6.4200 6.4200 6.5970 6.5970 7.6168 7.6168 7.8215 7.8215 7.9672 7.9672 8.3156 8.3156 8.4700 8.4700 8.6415 8.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3191 0.1628 ( 13992 PWs) bands (ev): -10.7693 -10.7693 -10.7613 -10.7613 -10.7566 -10.7566 -10.7437 -10.7437 -10.7317 -10.7317 -10.7214 -10.7214 -10.7024 -10.7024 -10.6967 -10.6967 -9.9854 -9.9854 -9.9723 -9.9723 -9.9551 -9.9551 -9.9404 -9.9404 -9.8846 -9.8846 -9.8820 -9.8820 -9.8619 -9.8619 -9.8541 -9.8541 -9.8433 -9.8433 -9.8394 -9.8394 -9.8327 -9.8327 -9.8243 -9.8243 -7.7630 -7.7630 -7.6296 -7.6296 -7.5204 -7.5204 -7.4942 -7.4942 -6.7316 -6.7316 -6.6069 -6.6069 -6.1020 -6.1020 -6.0820 -6.0820 -1.3982 -1.3982 -1.1890 -1.1890 -0.8450 -0.8450 -0.5012 -0.5012 0.9267 0.9267 1.0536 1.0536 1.2372 1.2372 1.4236 1.4236 1.4688 1.4688 1.6529 1.6529 1.8750 1.8750 2.0460 2.0460 2.1460 2.1460 2.3413 2.3413 2.5256 2.5256 2.6313 2.6313 2.7258 2.7258 2.8785 2.8785 2.9791 2.9791 3.1569 3.1569 3.2409 3.2409 3.3352 3.3352 3.4875 3.4875 3.7249 3.7249 6.0074 6.0074 6.1777 6.1777 6.2683 6.2683 6.3750 6.3750 7.5442 7.5442 7.8612 7.8612 8.0551 8.0551 8.3927 8.3927 8.4868 8.4868 8.5695 8.5695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3191-0.1813 ( 13991 PWs) bands (ev): -10.7700 -10.7700 -10.7652 -10.7652 -10.7535 -10.7535 -10.7468 -10.7468 -10.7291 -10.7291 -10.7161 -10.7161 -10.7030 -10.7030 -10.6982 -10.6982 -9.9951 -9.9951 -9.9708 -9.9708 -9.9499 -9.9499 -9.9361 -9.9361 -9.8828 -9.8828 -9.8794 -9.8794 -9.8631 -9.8631 -9.8566 -9.8566 -9.8449 -9.8449 -9.8423 -9.8423 -9.8345 -9.8345 -9.8217 -9.8217 -7.7518 -7.7518 -7.6017 -7.6017 -7.5569 -7.5569 -7.5307 -7.5307 -6.6478 -6.6478 -6.6001 -6.6001 -6.1407 -6.1407 -6.0923 -6.0923 -1.3664 -1.3664 -1.1557 -1.1557 -0.9129 -0.9129 -0.7231 -0.7231 0.8880 0.8880 0.9506 0.9506 1.0973 1.0973 1.5215 1.5215 1.7218 1.7218 1.7750 1.7750 1.9367 1.9367 2.0713 2.0713 2.1798 2.1798 2.3279 2.3279 2.4959 2.4959 2.6302 2.6302 2.7884 2.7884 2.9200 2.9200 3.0895 3.0895 3.2510 3.2510 3.4184 3.4184 3.4455 3.4455 3.5611 3.5611 3.7732 3.7732 5.7250 5.7250 5.8626 5.8626 6.1032 6.1032 6.2644 6.2644 7.4086 7.4086 7.6041 7.6041 7.8288 7.8288 8.1305 8.1306 8.2229 8.2229 8.3436 8.3436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3191 0.5069 ( 13988 PWs) bands (ev): -10.7704 -10.7704 -10.7651 -10.7651 -10.7539 -10.7539 -10.7464 -10.7464 -10.7290 -10.7290 -10.7161 -10.7161 -10.7028 -10.7028 -10.6983 -10.6983 -9.9955 -9.9955 -9.9710 -9.9710 -9.9498 -9.9498 -9.9362 -9.9362 -9.8827 -9.8827 -9.8792 -9.8792 -9.8629 -9.8629 -9.8566 -9.8566 -9.8448 -9.8448 -9.8424 -9.8424 -9.8346 -9.8346 -9.8217 -9.8217 -7.6614 -7.6614 -7.6236 -7.6236 -7.6014 -7.6014 -7.5115 -7.5115 -6.7133 -6.7133 -6.6088 -6.6088 -6.1452 -6.1452 -6.1048 -6.1048 -1.2772 -1.2772 -1.0575 -1.0575 -0.8426 -0.8426 -0.5166 -0.5166 0.8722 0.8722 1.0836 1.0836 1.1853 1.1853 1.3510 1.3510 1.4969 1.4969 1.7060 1.7060 1.8413 1.8413 2.0178 2.0178 2.1797 2.1797 2.3512 2.3512 2.4127 2.4127 2.5952 2.5952 2.7185 2.7185 2.9441 2.9441 2.9632 2.9632 3.0954 3.0954 3.1906 3.1906 3.2820 3.2820 3.3987 3.3987 3.6326 3.6326 5.9430 5.9430 6.1297 6.1297 6.4350 6.4350 6.6523 6.6523 7.7985 7.7985 7.8979 7.8979 8.0649 8.0649 8.1051 8.1051 8.4585 8.4585 8.6090 8.6091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.0379 ev ! total energy = -808.77610144 Ry Harris-Foulkes estimate = -808.77610145 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -342.49749630 Ry hartree contribution = 228.30093672 Ry xc contribution = -314.25065533 Ry ewald contribution = -380.32888654 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file InTeI.save init_run : 3.32s CPU 3.43s WALL ( 1 calls) electrons : 95.75s CPU 96.65s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.72s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 80.98s CPU 81.69s WALL ( 10 calls) sum_band : 12.65s CPU 12.81s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.09s WALL ( 10 calls) newd : 1.98s CPU 2.02s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 294 calls) cegterg : 77.61s CPU 78.24s WALL ( 140 calls) Called by sum_band: sum_band:bec : 2.00s CPU 2.02s WALL ( 140 calls) addusdens : 1.21s CPU 1.21s WALL ( 10 calls) Called by *egterg: h_psi : 48.75s CPU 49.38s WALL ( 579 calls) s_psi : 6.11s CPU 6.08s WALL ( 579 calls) g_psi : 0.09s CPU 0.07s WALL ( 425 calls) cdiaghg : 16.42s CPU 16.38s WALL ( 551 calls) cegterg:over : 3.35s CPU 3.40s WALL ( 425 calls) cegterg:upda : 2.09s CPU 2.10s WALL ( 425 calls) cegterg:last : 0.88s CPU 0.89s WALL ( 140 calls) cdiaghg:chol : 0.78s CPU 0.69s WALL ( 551 calls) cdiaghg:inve : 0.47s CPU 0.51s WALL ( 551 calls) cdiaghg:para : 1.10s CPU 1.12s WALL ( 1102 calls) Called by h_psi: h_psi:vloc : 38.49s CPU 39.11s WALL ( 579 calls) h_psi:vnl : 10.18s CPU 10.17s WALL ( 579 calls) add_vuspsi : 5.43s CPU 5.43s WALL ( 579 calls) General routines calbec : 6.51s CPU 6.47s WALL ( 719 calls) fft : 0.31s CPU 0.31s WALL ( 304 calls) ffts : 0.05s CPU 0.05s WALL ( 80 calls) fftw : 43.53s CPU 44.35s WALL ( 223952 calls) interpolate : 0.12s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 29.21s CPU 29.82s WALL ( 224336 calls) PWSCF : 1m46.92s CPU 1m49.36s WALL This run was terminated on: 2:58:30 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=