Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:22:20 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 59 36 10 2911 1362 204 Max 60 37 11 2916 1392 208 Sum 4273 2593 725 209761 98985 14771 bravais-lattice index = 14 lattice parameter (alat) = 12.1472 a.u. unit-cell volume = 1792.3553 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 12.147159 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 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. # 2 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Te 6.00 127.60000 Te( 1.00) Rh 17.00 102.90550 Rh( 1.00) 6 Sym. Ops., with inversion, found (note: 18 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 = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 6 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s( 6) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s( 6) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 3 120 deg rotation - cart. axis [1,1,1] -C3 -3 120 deg rotation - cart. axis [1,1,1] E C3^2 2 120 deg rotation - cart. axis [-1,-1,-1] -C3^2 -2 120 deg rotation - cart. axis [-1,-1,-1] E i 4 inversion -i -4 inversion E S6^5 6 inv. 120 deg rotation - cart. axis [1,1,1] -S6^5 -6 inv. 120 deg rotation - cart. axis [1,1,1] E S6 5 inv. 120 deg rotation - cart. axis [-1,-1,-1] -S6 -5 inv. 120 deg rotation - cart. axis [-1,-1,-1] 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 209761 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 98985 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 354, 140) NL pseudopotentials 1.10 Mb ( 177, 408) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2913) G-vector shells 0.01 Mb ( 752) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.02 Mb ( 354, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.74 Mb ( 408, 2, 140) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 115.99629, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 64.5 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 17.1 secs total energy = -1132.25700496 Ry Harris-Foulkes estimate = -1135.27600815 Ry estimated scf accuracy < 3.59491882 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-03, avg # of iterations = 3.6 total cpu time spent up to now is 30.5 secs total energy = -1129.92075804 Ry Harris-Foulkes estimate = -1140.35405744 Ry estimated scf accuracy < 36.49798521 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-03, avg # of iterations = 3.0 total cpu time spent up to now is 43.4 secs total energy = -1134.56625039 Ry Harris-Foulkes estimate = -1134.60954578 Ry estimated scf accuracy < 0.09990597 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-05, avg # of iterations = 2.4 total cpu time spent up to now is 54.0 secs total energy = -1134.58980326 Ry Harris-Foulkes estimate = -1134.60120932 Ry estimated scf accuracy < 0.03656063 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-05, avg # of iterations = 2.0 total cpu time spent up to now is 62.5 secs total energy = -1134.59111236 Ry Harris-Foulkes estimate = -1134.59662547 Ry estimated scf accuracy < 0.03108905 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 1.0 total cpu time spent up to now is 70.6 secs total energy = -1134.59387868 Ry Harris-Foulkes estimate = -1134.59391696 Ry estimated scf accuracy < 0.00018469 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 7.1 total cpu time spent up to now is 89.8 secs total energy = -1134.59397633 Ry Harris-Foulkes estimate = -1134.59400985 Ry estimated scf accuracy < 0.00010509 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 1.9 total cpu time spent up to now is 98.8 secs total energy = -1134.59398468 Ry Harris-Foulkes estimate = -1134.59399255 Ry estimated scf accuracy < 0.00001969 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 108.7 secs total energy = -1134.59398818 Ry Harris-Foulkes estimate = -1134.59398991 Ry estimated scf accuracy < 0.00000575 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 116.7 secs total energy = -1134.59398884 Ry Harris-Foulkes estimate = -1134.59398885 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-11, avg # of iterations = 3.1 total cpu time spent up to now is 130.2 secs total energy = -1134.59398888 Ry Harris-Foulkes estimate = -1134.59398888 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 1.1 total cpu time spent up to now is 138.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12293 PWs) bands (ev): -66.5405 -66.5405 -66.5403 -66.5403 -66.5403 -66.5403 -66.5403 -66.5403 -37.1663 -37.1663 -37.1658 -37.1658 -37.1657 -37.1657 -37.1646 -37.1646 -33.3174 -33.3174 -33.3173 -33.3173 -33.3157 -33.3157 -33.3157 -33.3157 -33.2307 -33.2307 -33.2296 -33.2296 -33.2287 -33.2287 -33.2287 -33.2287 -2.2202 -2.2202 -0.2272 -0.2272 -0.2272 -0.2272 -0.2215 -0.2215 0.5760 0.5760 0.5908 0.5908 0.5908 0.5908 1.9106 1.9106 5.6329 5.6329 5.6678 5.6678 5.6678 5.6678 6.5197 6.5197 6.8570 6.8570 6.8570 6.8570 6.8686 6.8686 7.0048 7.0048 7.0048 7.0048 7.5385 7.5385 7.5385 7.5385 7.6816 7.6816 7.6816 7.6816 7.7685 7.7685 7.8915 7.8915 7.8915 7.8915 9.1121 9.1121 9.2666 9.2666 9.3358 9.3358 9.3358 9.3358 9.4490 9.4490 9.4490 9.4490 9.6207 9.6207 9.6207 9.6207 9.6943 9.6943 10.0370 10.0370 10.1967 10.1967 10.3006 10.3006 10.3206 10.3206 10.3206 10.3206 10.4577 10.4577 10.4577 10.4577 10.9793 10.9793 11.6949 11.6949 11.6949 11.6949 11.7499 11.7499 13.3087 13.3087 14.1399 14.1399 14.1399 14.1399 14.2454 14.2454 14.2454 14.2454 14.2839 14.2839 15.2856 15.2856 15.2856 15.2856 17.1971 17.1971 17.3039 17.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 ( 12393 PWs) bands (ev): -66.5405 -66.5405 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -37.1662 -37.1662 -37.1659 -37.1659 -37.1657 -37.1657 -37.1648 -37.1648 -33.3172 -33.3172 -33.3172 -33.3172 -33.3159 -33.3159 -33.3159 -33.3159 -33.2305 -33.2305 -33.2296 -33.2296 -33.2289 -33.2289 -33.2288 -33.2288 -2.0232 -2.0232 -0.7114 -0.7114 -0.1750 -0.1750 -0.1591 -0.1591 0.6364 0.6364 0.6767 0.6767 0.7186 0.7186 1.5953 1.5953 5.5866 5.5866 5.7965 5.7965 5.9294 5.9294 6.1245 6.1245 6.6424 6.6424 6.6917 6.6917 6.8610 6.8610 6.9579 6.9579 7.2162 7.2162 7.3250 7.3250 7.4806 7.4806 7.5146 7.5146 7.8298 7.8298 8.2289 8.2289 8.5433 8.5433 8.6665 8.6665 8.7848 8.7848 9.0191 9.0191 9.0410 9.0410 9.3192 9.3192 9.3690 9.3690 9.4856 9.4856 9.5824 9.5824 9.6392 9.6392 9.7354 9.7354 9.8235 9.8235 10.0325 10.0325 10.2256 10.2256 10.3388 10.3388 10.4128 10.4128 10.7151 10.7151 10.9178 10.9178 11.4069 11.4069 11.7733 11.7733 11.8961 11.8961 12.0682 12.0682 13.1283 13.1283 13.5609 13.5609 14.0133 14.0133 14.1043 14.1043 14.2322 14.2322 14.2808 14.2808 14.4134 14.4134 15.1972 15.1972 16.9194 16.9194 17.3983 17.3983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 12356 PWs) bands (ev): -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -37.1660 -37.1660 -37.1660 -37.1660 -37.1653 -37.1653 -37.1652 -37.1652 -33.3170 -33.3170 -33.3170 -33.3170 -33.3161 -33.3161 -33.3161 -33.3161 -33.2300 -33.2300 -33.2299 -33.2299 -33.2290 -33.2290 -33.2290 -33.2290 -1.4698 -1.4698 -1.4698 -1.4698 -0.1072 -0.1072 -0.1072 -0.1072 0.7304 0.7304 0.7304 0.7304 1.0319 1.0319 1.0319 1.0319 5.5560 5.5560 5.5560 5.5560 6.1960 6.1960 6.1960 6.1960 6.3209 6.3209 6.3209 6.3209 7.1061 7.1061 7.1061 7.1061 7.3315 7.3315 7.3315 7.3315 7.9995 7.9995 7.9995 7.9995 8.0581 8.0581 8.0581 8.0581 8.3220 8.3220 8.3220 8.3220 8.8345 8.8345 8.8345 8.8345 9.2302 9.2302 9.2302 9.2302 9.4068 9.4068 9.4068 9.4068 9.6651 9.6651 9.6651 9.6651 9.9588 9.9588 9.9588 9.9588 10.0764 10.0764 10.0764 10.0764 10.4469 10.4469 10.4469 10.4469 10.5962 10.5962 10.5962 10.5962 12.0358 12.0358 12.0359 12.0359 12.3519 12.3519 12.3519 12.3519 13.1720 13.1720 13.1721 13.1721 13.6423 13.6423 13.6423 13.6423 13.9783 13.9783 13.9783 13.9783 14.8147 14.8147 14.8147 14.8147 16.5625 16.5625 16.5626 16.5626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 12328 PWs) bands (ev): -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5403 -66.5403 -37.1661 -37.1661 -37.1658 -37.1658 -37.1657 -37.1657 -37.1650 -37.1650 -33.3172 -33.3172 -33.3170 -33.3170 -33.3161 -33.3161 -33.3159 -33.3159 -33.2303 -33.2303 -33.2296 -33.2296 -33.2291 -33.2291 -33.2289 -33.2289 -1.8308 -1.8308 -0.5875 -0.5875 -0.5760 -0.5760 -0.1540 -0.1540 0.6118 0.6118 0.6958 0.6958 0.8145 0.8145 1.3497 1.3497 5.6036 5.6036 5.8391 5.8391 5.9824 5.9824 6.3954 6.3954 6.4441 6.4441 6.5423 6.5423 6.7722 6.7722 6.9426 6.9426 7.2561 7.2561 7.4847 7.4847 7.5015 7.5015 7.7365 7.7365 7.9062 7.9062 8.1010 8.1010 8.4275 8.4275 8.6646 8.6646 9.0109 9.0109 9.0643 9.0643 9.1753 9.1753 9.3588 9.3588 9.4461 9.4461 9.5045 9.5045 9.5851 9.5851 9.6398 9.6398 9.7854 9.7854 9.8519 9.8519 10.0730 10.0730 10.1410 10.1410 10.2988 10.2988 10.5152 10.5152 10.6669 10.6669 10.8651 10.8651 11.5754 11.5754 12.0256 12.0256 12.0809 12.0809 12.5534 12.5534 12.6670 12.6670 13.2202 13.2202 13.6132 13.6132 14.0028 14.0028 14.1167 14.1167 14.2591 14.2591 14.4763 14.4763 14.7385 14.7385 17.0055 17.0055 17.0419 17.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 12348 PWs) bands (ev): -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -37.1659 -37.1659 -37.1659 -37.1659 -37.1654 -37.1654 -37.1653 -37.1653 -33.3170 -33.3170 -33.3170 -33.3170 -33.3161 -33.3161 -33.3161 -33.3161 -33.2299 -33.2299 -33.2299 -33.2299 -33.2291 -33.2291 -33.2291 -33.2291 -1.2936 -1.2936 -1.2936 -1.2936 -0.3063 -0.3063 -0.3063 -0.3063 0.7506 0.7506 0.7506 0.7506 0.9005 0.9005 0.9005 0.9005 5.9016 5.9016 5.9016 5.9016 6.0855 6.0855 6.0855 6.0855 6.1331 6.1331 6.1331 6.1331 7.0945 7.0945 7.0945 7.0945 7.4852 7.4852 7.4852 7.4852 7.9120 7.9120 7.9120 7.9120 8.1157 8.1157 8.1157 8.1157 8.2755 8.2755 8.2755 8.2755 9.1794 9.1794 9.1794 9.1794 9.3082 9.3082 9.3082 9.3082 9.3824 9.3824 9.3824 9.3824 9.6860 9.6860 9.6860 9.6860 9.9056 9.9056 9.9056 9.9056 10.1168 10.1168 10.1168 10.1168 10.3989 10.3989 10.3989 10.3989 10.6583 10.6583 10.6583 10.6583 12.0355 12.0355 12.0355 12.0355 12.1885 12.1885 12.1885 12.1885 13.1854 13.1854 13.1854 13.1854 13.4373 13.4373 13.4373 13.4373 13.9162 13.9162 13.9162 13.9162 14.7900 14.7900 14.7900 14.7900 16.8258 16.8258 16.8258 16.8258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2296 0.2296 0.2296 0.2296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 12408 PWs) bands (ev): -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -37.1657 -37.1657 -37.1657 -37.1657 -37.1656 -37.1656 -37.1656 -37.1656 -33.3170 -33.3170 -33.3170 -33.3170 -33.3162 -33.3162 -33.3162 -33.3162 -33.2298 -33.2298 -33.2298 -33.2298 -33.2292 -33.2292 -33.2292 -33.2292 -0.8253 -0.8253 -0.8253 -0.8253 -0.8245 -0.8245 -0.8245 -0.8245 0.7915 0.7915 0.7915 0.7915 0.7981 0.7981 0.7981 0.7981 5.8039 5.8039 5.8039 5.8039 5.8470 5.8470 5.8470 5.8470 6.7404 6.7404 6.7404 6.7404 6.8003 6.8003 6.8003 6.8003 7.8183 7.8183 7.8183 7.8183 7.8543 7.8543 7.8543 7.8543 8.5637 8.5637 8.5637 8.5637 8.5661 8.5661 8.5661 8.5661 8.8090 8.8090 8.8090 8.8090 8.8554 8.8554 8.8554 8.8554 9.4930 9.4930 9.4930 9.4930 9.5104 9.5104 9.5105 9.5105 10.0274 10.0274 10.0274 10.0274 10.0397 10.0397 10.0397 10.0397 10.5499 10.5499 10.5499 10.5499 10.5972 10.5972 10.5972 10.5972 12.3579 12.3579 12.3579 12.3579 12.4146 12.4146 12.4146 12.4146 13.0283 13.0283 13.0283 13.0283 13.1383 13.1383 13.1383 13.1383 14.1174 14.1174 14.1174 14.1174 14.1871 14.1871 14.1871 14.1871 16.9769 16.9769 16.9772 17.0019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 12341 PWs) bands (ev): -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -37.1660 -37.1660 -37.1657 -37.1657 -37.1657 -37.1657 -37.1651 -37.1651 -33.3172 -33.3172 -33.3169 -33.3169 -33.3163 -33.3163 -33.3158 -33.3158 -33.2302 -33.2302 -33.2296 -33.2296 -33.2291 -33.2291 -33.2290 -33.2290 -1.6434 -1.6434 -0.5103 -0.5103 -0.4539 -0.4539 -0.4534 -0.4534 0.5646 0.5646 0.5655 0.5655 0.8525 0.8525 1.1220 1.1220 5.7817 5.7817 5.8114 5.8114 5.8344 5.8344 6.3812 6.3812 6.5250 6.5250 6.5974 6.5974 6.9297 6.9297 7.2165 7.2165 7.2236 7.2236 7.3845 7.3845 7.3968 7.3968 7.9764 7.9764 8.0899 8.0899 8.1595 8.1595 8.6474 8.6474 8.7009 8.7009 8.9212 8.9212 9.1772 9.1772 9.2772 9.2772 9.3047 9.3047 9.4084 9.4084 9.5068 9.5068 9.5171 9.5171 9.5927 9.5927 9.6030 9.6030 9.7252 9.7252 10.0453 10.0453 10.1853 10.1853 10.1922 10.1922 10.4183 10.4183 10.6903 10.6903 10.7071 10.7071 11.8714 11.8714 12.4435 12.4435 12.5281 12.5281 12.6233 12.6233 12.6961 12.6961 13.0646 13.0646 13.0663 13.0663 13.8605 13.8605 14.0393 14.0393 14.1936 14.1936 14.2583 14.2583 14.4394 14.4394 16.5445 16.5445 16.9743 16.9744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 12338 PWs) bands (ev): -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -37.1659 -37.1659 -37.1658 -37.1658 -37.1655 -37.1655 -37.1654 -37.1654 -33.3171 -33.3171 -33.3168 -33.3168 -33.3166 -33.3166 -33.3158 -33.3158 -33.2301 -33.2301 -33.2295 -33.2295 -33.2292 -33.2292 -33.2290 -33.2290 -1.1271 -1.1271 -1.1265 -1.1265 -0.3332 -0.3332 -0.3302 -0.3302 0.4983 0.4983 0.5015 0.5015 0.8462 0.8462 0.8551 0.8551 5.7337 5.7337 5.7426 5.7426 6.0954 6.0954 6.1336 6.1336 6.5000 6.5000 6.5206 6.5206 7.1077 7.1077 7.1611 7.1611 7.5597 7.5597 7.6487 7.6487 7.8837 7.8837 7.9172 7.9172 8.1894 8.1894 8.2349 8.2349 8.5897 8.5897 8.6071 8.6071 8.9659 8.9659 9.0302 9.0302 9.2710 9.2710 9.3444 9.3444 9.3992 9.3992 9.4242 9.4242 9.6421 9.6421 9.6650 9.6650 9.7482 9.7482 9.7616 9.7616 9.8935 9.8935 9.9568 9.9568 10.2164 10.2164 10.2443 10.2443 10.6054 10.6054 10.6299 10.6299 12.1462 12.1462 12.1795 12.1795 12.6808 12.6808 12.7467 12.7467 12.8141 12.8141 12.8282 12.8282 13.6169 13.6169 13.6442 13.6442 13.8144 13.8144 13.8702 13.8702 14.2565 14.2565 14.2805 14.2805 16.6801 16.6801 16.6979 16.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8696 0.8696 0.3655 0.3655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 12364 PWs) bands (ev): -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -37.1658 -37.1658 -37.1656 -37.1656 -37.1656 -37.1656 -37.1655 -37.1655 -33.3170 -33.3170 -33.3169 -33.3169 -33.3167 -33.3167 -33.3156 -33.3156 -33.2301 -33.2301 -33.2294 -33.2294 -33.2292 -33.2292 -33.2292 -33.2292 -0.6965 -0.6965 -0.6944 -0.6944 -0.6942 -0.6942 -0.6939 -0.6939 0.5617 0.5617 0.5620 0.5620 0.5647 0.5647 0.5694 0.5694 5.8468 5.8468 5.8979 5.8979 5.9117 5.9117 5.9209 5.9209 6.8498 6.8498 6.8875 6.8875 6.9083 6.9083 6.9375 6.9375 7.9063 7.9063 7.9228 7.9228 7.9412 7.9412 7.9864 7.9864 8.6459 8.6459 8.6967 8.6967 8.7089 8.7089 8.7568 8.7568 8.8459 8.8459 8.8817 8.8817 8.9425 8.9425 8.9754 8.9754 9.4243 9.4243 9.4311 9.4311 9.4326 9.4326 9.4609 9.4609 9.7759 9.7759 9.8344 9.8344 9.9334 9.9334 9.9516 9.9516 10.3214 10.3214 10.3441 10.3441 10.3905 10.3905 10.3970 10.3970 12.1674 12.1674 12.2031 12.2031 12.2144 12.2144 12.2237 12.2237 13.2188 13.2188 13.2790 13.2790 13.3313 13.3313 13.4457 13.4457 13.9554 13.9554 14.0457 14.0457 14.1037 14.1037 14.1601 14.1601 16.8955 16.8957 16.8982 16.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5843 0.5843 0.0921 0.0921 0.0423 0.0423 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 12400 PWs) bands (ev): -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -37.1658 -37.1658 -37.1656 -37.1656 -37.1656 -37.1656 -37.1655 -37.1655 -33.3170 -33.3170 -33.3170 -33.3170 -33.3170 -33.3170 -33.3154 -33.3154 -33.2303 -33.2303 -33.2292 -33.2292 -33.2292 -33.2292 -33.2292 -33.2292 -0.5068 -0.5068 -0.5029 -0.5029 -0.5029 -0.5029 -0.5029 -0.5029 0.2781 0.2781 0.2781 0.2781 0.2781 0.2781 0.2851 0.2851 5.8761 5.8761 5.9604 5.9604 5.9604 5.9604 5.9604 5.9604 7.1554 7.1554 7.1554 7.1554 7.1554 7.1554 7.2397 7.2397 7.5806 7.5806 7.7328 7.7328 7.7328 7.7328 7.7328 7.7328 8.9786 8.9786 8.9786 8.9786 8.9786 8.9786 9.0297 9.0297 9.2127 9.2127 9.2127 9.2127 9.2127 9.2127 9.2409 9.2409 9.3043 9.3043 9.3043 9.3043 9.3043 9.3043 9.5784 9.5784 9.6961 9.6961 9.6961 9.6961 9.6961 9.6961 9.7384 9.7384 10.0168 10.0168 10.2364 10.2364 10.2364 10.2364 10.2364 10.2364 11.7335 11.7335 11.7335 11.7335 11.7335 11.7335 11.8018 11.8018 13.4242 13.4242 13.4651 13.4651 13.4651 13.4651 13.4651 13.4651 14.0043 14.0043 14.0043 14.0043 14.0043 14.0043 14.0420 14.0420 17.6829 17.6829 17.8702 17.8706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.0000 0.2500 ( 12328 PWs) bands (ev): -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5403 -66.5403 -37.1661 -37.1661 -37.1658 -37.1658 -37.1657 -37.1657 -37.1650 -37.1650 -33.3172 -33.3172 -33.3170 -33.3170 -33.3161 -33.3161 -33.3159 -33.3159 -33.2303 -33.2303 -33.2296 -33.2296 -33.2291 -33.2291 -33.2289 -33.2289 -1.8308 -1.8308 -0.5875 -0.5875 -0.5760 -0.5760 -0.1540 -0.1540 0.6118 0.6118 0.6958 0.6958 0.8145 0.8145 1.3497 1.3497 5.6036 5.6036 5.8391 5.8391 5.9824 5.9824 6.3954 6.3954 6.4440 6.4440 6.5423 6.5423 6.7722 6.7722 6.9427 6.9427 7.2561 7.2561 7.4847 7.4847 7.5015 7.5015 7.7365 7.7365 7.9062 7.9062 8.1010 8.1010 8.4275 8.4275 8.6646 8.6646 9.0109 9.0109 9.0643 9.0643 9.1753 9.1753 9.3588 9.3588 9.4461 9.4461 9.5045 9.5045 9.5851 9.5851 9.6398 9.6398 9.7854 9.7854 9.8518 9.8518 10.0730 10.0730 10.1410 10.1410 10.2988 10.2988 10.5152 10.5152 10.6669 10.6669 10.8651 10.8651 11.5754 11.5754 12.0256 12.0256 12.0809 12.0809 12.5534 12.5534 12.6670 12.6670 13.2202 13.2202 13.6132 13.6132 14.0028 14.0028 14.1167 14.1167 14.2591 14.2591 14.4763 14.4763 14.7385 14.7385 17.0055 17.0055 17.0419 17.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.5000 ( 12348 PWs) bands (ev): -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -37.1659 -37.1659 -37.1658 -37.1658 -37.1654 -37.1654 -37.1653 -37.1653 -33.3172 -33.3172 -33.3166 -33.3166 -33.3165 -33.3165 -33.3159 -33.3159 -33.2300 -33.2300 -33.2296 -33.2296 -33.2293 -33.2293 -33.2289 -33.2289 -1.2954 -1.2954 -1.2951 -1.2951 -0.2913 -0.2913 -0.2884 -0.2884 0.6286 0.6286 0.6338 0.6338 1.0082 1.0082 1.0211 1.0211 5.5184 5.5184 5.5260 5.5260 6.2378 6.2378 6.2851 6.2851 6.5036 6.5036 6.6069 6.6069 6.8353 6.8353 7.0068 7.0068 7.5850 7.5850 7.7160 7.7160 7.7311 7.7311 7.8057 7.8057 8.0190 8.0190 8.0348 8.0348 8.3835 8.3835 8.4239 8.4239 8.8226 8.8226 8.8360 8.8360 9.3438 9.3438 9.3792 9.3792 9.4836 9.4836 9.5734 9.5734 9.6818 9.6818 9.7109 9.7109 9.8826 9.8826 9.9336 9.9336 10.0971 10.0971 10.1610 10.1610 10.3176 10.3176 10.3201 10.3201 10.5693 10.5693 10.6095 10.6095 11.9615 11.9615 12.0201 12.0201 12.7509 12.7509 12.8007 12.8007 13.0449 13.0449 13.1145 13.1145 13.3940 13.3940 13.5646 13.5646 13.8555 13.8555 13.8676 13.8676 14.3100 14.3100 14.3686 14.3686 16.7680 16.7680 16.7806 16.7806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.2500 ( 12341 PWs) bands (ev): -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -37.1660 -37.1660 -37.1657 -37.1657 -37.1657 -37.1657 -37.1651 -37.1651 -33.3172 -33.3172 -33.3169 -33.3169 -33.3163 -33.3163 -33.3158 -33.3158 -33.2302 -33.2302 -33.2296 -33.2296 -33.2291 -33.2291 -33.2290 -33.2290 -1.6434 -1.6434 -0.5103 -0.5103 -0.4539 -0.4539 -0.4534 -0.4534 0.5647 0.5647 0.5655 0.5655 0.8525 0.8525 1.1220 1.1220 5.7817 5.7817 5.8114 5.8114 5.8344 5.8344 6.3812 6.3812 6.5250 6.5250 6.5974 6.5974 6.9297 6.9297 7.2165 7.2165 7.2236 7.2236 7.3845 7.3845 7.3968 7.3968 7.9764 7.9764 8.0899 8.0899 8.1595 8.1595 8.6474 8.6474 8.7009 8.7009 8.9212 8.9212 9.1772 9.1772 9.2772 9.2772 9.3047 9.3047 9.4084 9.4084 9.5068 9.5068 9.5171 9.5171 9.5927 9.5927 9.6030 9.6030 9.7252 9.7252 10.0453 10.0453 10.1853 10.1853 10.1922 10.1922 10.4183 10.4183 10.6903 10.6903 10.7072 10.7072 11.8714 11.8714 12.4435 12.4435 12.5281 12.5281 12.6233 12.6233 12.6961 12.6961 13.0646 13.0646 13.0663 13.0663 13.8605 13.8605 14.0393 14.0393 14.1936 14.1936 14.2583 14.2583 14.4394 14.4394 16.5445 16.5445 16.9743 16.9744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2500-0.5000 ( 12338 PWs) bands (ev): -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -66.5404 -37.1659 -37.1659 -37.1658 -37.1658 -37.1655 -37.1655 -37.1654 -37.1654 -33.3171 -33.3171 -33.3168 -33.3168 -33.3166 -33.3166 -33.3158 -33.3158 -33.2301 -33.2301 -33.2295 -33.2295 -33.2292 -33.2292 -33.2290 -33.2290 -1.1271 -1.1271 -1.1265 -1.1265 -0.3332 -0.3332 -0.3302 -0.3302 0.4983 0.4983 0.5015 0.5015 0.8462 0.8462 0.8551 0.8551 5.7337 5.7337 5.7426 5.7426 6.0954 6.0954 6.1336 6.1336 6.5000 6.5000 6.5206 6.5206 7.1077 7.1077 7.1611 7.1611 7.5597 7.5597 7.6487 7.6487 7.8837 7.8837 7.9172 7.9172 8.1894 8.1894 8.2349 8.2349 8.5897 8.5897 8.6071 8.6071 8.9659 8.9659 9.0302 9.0302 9.2710 9.2710 9.3444 9.3444 9.3992 9.3992 9.4242 9.4242 9.6421 9.6421 9.6650 9.6650 9.7482 9.7482 9.7616 9.7616 9.8935 9.8935 9.9568 9.9568 10.2164 10.2164 10.2443 10.2443 10.6054 10.6054 10.6299 10.6299 12.1462 12.1462 12.1795 12.1795 12.6808 12.6808 12.7467 12.7467 12.8141 12.8141 12.8282 12.8282 13.6169 13.6169 13.6442 13.6442 13.8144 13.8144 13.8702 13.8702 14.2565 14.2565 14.2805 14.2805 16.6801 16.6801 16.6979 16.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8695 0.8695 0.3655 0.3655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.1720 ev ! total energy = -1134.59398888 Ry Harris-Foulkes estimate = -1134.59398888 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -513.00240848 Ry hartree contribution = 312.62732205 Ry xc contribution = -252.42022976 Ry ewald contribution = -681.79783700 Ry smearing contrib. (-TS) = -0.00083568 Ry convergence has been achieved in 12 iterations Writing output data file Te2Rh.save init_run : 3.35s CPU 3.49s WALL ( 1 calls) electrons : 131.31s CPU 132.52s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 2.96s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 112.43s CPU 113.38s WALL ( 12 calls) sum_band : 16.55s CPU 16.76s WALL ( 12 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.14s WALL ( 13 calls) newd : 2.12s CPU 2.16s WALL ( 13 calls) mix_rho : 0.12s CPU 0.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.20s WALL ( 350 calls) cegterg : 108.70s CPU 109.60s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.39s CPU 2.44s WALL ( 168 calls) addusdens : 0.93s CPU 0.93s WALL ( 12 calls) Called by *egterg: h_psi : 66.78s CPU 67.63s WALL ( 633 calls) s_psi : 8.40s CPU 8.44s WALL ( 633 calls) g_psi : 0.09s CPU 0.08s WALL ( 451 calls) cdiaghg : 24.78s CPU 24.94s WALL ( 619 calls) cegterg:over : 4.74s CPU 4.73s WALL ( 451 calls) cegterg:upda : 2.71s CPU 2.72s WALL ( 451 calls) cegterg:last : 1.18s CPU 1.17s WALL ( 168 calls) cdiaghg:chol : 0.98s CPU 1.13s WALL ( 619 calls) cdiaghg:inve : 0.95s CPU 0.90s WALL ( 619 calls) cdiaghg:para : 1.96s CPU 1.98s WALL ( 1238 calls) Called by h_psi: h_psi:vloc : 53.66s CPU 54.49s WALL ( 633 calls) h_psi:vnl : 13.02s CPU 13.01s WALL ( 633 calls) add_vuspsi : 7.02s CPU 7.00s WALL ( 633 calls) General routines calbec : 8.27s CPU 8.27s WALL ( 801 calls) fft : 0.38s CPU 0.39s WALL ( 387 calls) ffts : 0.06s CPU 0.04s WALL ( 100 calls) fftw : 61.03s CPU 62.01s WALL ( 294464 calls) interpolate : 0.14s CPU 0.14s WALL ( 100 calls) Parallel routines fft_scatter : 42.95s CPU 44.02s WALL ( 294951 calls) PWSCF : 2m22.04s CPU 2m26.56s WALL This run was terminated on: 9:24:46 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=