Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53: 3 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 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 55 46 12 3735 2794 392 Max 56 47 13 3746 2831 397 Sum 4031 3329 897 269327 202551 28375 bravais-lattice index = 14 lattice parameter (alat) = 9.7019 a.u. unit-cell volume = 2735.1954 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 9.701853 celldm(2)= 1.659720 celldm(3)= 1.804636 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 1.659720 0.000000 ) a(3) = ( 0.000000 0.000000 1.804636 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.602511 -0.000000 ) b(3) = ( 0.000000 0.000000 0.554128 ) PseudoPot. # 1 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. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 K 9.00 39.09830 K( 1.00) Na 9.00 22.98980 Na( 1.00) Te 6.00 127.60000 Te( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8298598 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9023179 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8298598 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9023179 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8298598 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9023179 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8298598 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9023179 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1847095), wk = 0.0444444 k( 3) = ( 0.0000000 0.2008371 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2008371 0.1847095), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1847095), wk = 0.0888889 k( 7) = ( 0.2000000 0.2008371 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2008371 0.1847095), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1847095), wk = 0.0888889 k( 11) = ( 0.4000000 0.2008371 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2008371 0.1847095), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 269327 G-vectors FFT dimensions: ( 60, 96, 108) Smooth grid: 202551 G-vectors FFT dimensions: ( 54, 90, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.27 Mb ( 718, 116) NL pseudopotentials 1.80 Mb ( 359, 328) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 3735) G-vector shells 0.01 Mb ( 1895) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.08 Mb ( 718, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.16 Mb ( 328, 2, 116) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 95.89863, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 63.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 5.9 total cpu time spent up to now is 38.5 secs total energy = -739.35917892 Ry Harris-Foulkes estimate = -739.55895299 Ry estimated scf accuracy < 0.33337106 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 3.9 total cpu time spent up to now is 51.8 secs total energy = -739.44282962 Ry Harris-Foulkes estimate = -739.49368877 Ry estimated scf accuracy < 0.09374167 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-05, avg # of iterations = 3.3 total cpu time spent up to now is 63.6 secs total energy = -739.46423849 Ry Harris-Foulkes estimate = -739.46402487 Ry estimated scf accuracy < 0.00227672 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 9.9 total cpu time spent up to now is 82.5 secs total energy = -739.46477097 Ry Harris-Foulkes estimate = -739.46495231 Ry estimated scf accuracy < 0.00045040 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-07, avg # of iterations = 3.0 total cpu time spent up to now is 94.1 secs total energy = -739.46486223 Ry Harris-Foulkes estimate = -739.46486346 Ry estimated scf accuracy < 0.00001662 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 3.0 total cpu time spent up to now is 106.8 secs total energy = -739.46486837 Ry Harris-Foulkes estimate = -739.46486725 Ry estimated scf accuracy < 0.00000079 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-10, avg # of iterations = 3.2 total cpu time spent up to now is 120.4 secs total energy = -739.46486876 Ry Harris-Foulkes estimate = -739.46486886 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 131.7 secs total energy = -739.46486879 Ry Harris-Foulkes estimate = -739.46486879 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 144.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25289 PWs) bands (ev): -48.1729 -48.1729 -48.1729 -48.1729 -48.1725 -48.1725 -48.1724 -48.1724 -26.8354 -26.8354 -26.8323 -26.8323 -26.8307 -26.8307 -26.8276 -26.8276 -20.2273 -20.2273 -20.2271 -20.2271 -20.2238 -20.2238 -20.2232 -20.2232 -20.0517 -20.0517 -20.0515 -20.0515 -20.0489 -20.0489 -20.0486 -20.0486 -20.0466 -20.0466 -20.0463 -20.0463 -20.0415 -20.0415 -20.0413 -20.0413 -10.5435 -10.5435 -10.5347 -10.5347 -10.5281 -10.5281 -10.5009 -10.5009 -10.2959 -10.2959 -10.2906 -10.2906 -10.2829 -10.2829 -10.2568 -10.2568 -10.2446 -10.2446 -10.2333 -10.2333 -10.2254 -10.2254 -10.2206 -10.2206 -6.1898 -6.1898 -5.9420 -5.9420 -5.9262 -5.9262 -5.8891 -5.8891 1.1162 1.1162 1.3080 1.3080 1.5601 1.5601 2.0787 2.0787 2.1026 2.1026 2.4045 2.4045 2.4525 2.4525 2.5736 2.5736 2.7272 2.7272 2.8433 2.8433 3.1493 3.1493 3.2138 3.2138 5.0136 5.0136 6.1933 6.1933 6.2303 6.2303 7.0052 7.0052 7.1835 7.1835 7.3578 7.3578 7.7892 7.7892 8.0217 8.0217 8.0380 8.0380 8.1755 8.1755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1847 ( 25372 PWs) bands (ev): -48.1729 -48.1729 -48.1729 -48.1729 -48.1725 -48.1725 -48.1725 -48.1725 -26.8349 -26.8349 -26.8336 -26.8336 -26.8294 -26.8294 -26.8281 -26.8281 -20.2273 -20.2273 -20.2272 -20.2272 -20.2237 -20.2237 -20.2234 -20.2234 -20.0517 -20.0517 -20.0516 -20.0516 -20.0489 -20.0489 -20.0487 -20.0487 -20.0466 -20.0466 -20.0464 -20.0464 -20.0415 -20.0415 -20.0414 -20.0414 -10.5422 -10.5422 -10.5389 -10.5389 -10.5191 -10.5191 -10.5065 -10.5065 -10.2947 -10.2947 -10.2922 -10.2922 -10.2767 -10.2767 -10.2640 -10.2640 -10.2413 -10.2413 -10.2359 -10.2359 -10.2242 -10.2242 -10.2219 -10.2219 -6.1406 -6.1406 -6.0305 -6.0305 -5.8913 -5.8913 -5.8866 -5.8866 1.2002 1.2002 1.4536 1.4536 1.6127 1.6127 1.9349 1.9349 2.1294 2.1294 2.2636 2.2636 2.4794 2.4794 2.5868 2.5868 2.6777 2.6777 2.7994 2.7994 2.8984 2.8984 3.1041 3.1041 5.7264 5.7264 6.3703 6.3703 6.6558 6.6558 6.7549 6.7549 7.0766 7.0766 7.4308 7.4308 7.7923 7.7924 7.8881 7.8882 7.9183 7.9185 8.0198 8.2108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2008-0.0000 ( 25332 PWs) bands (ev): -48.1729 -48.1729 -48.1729 -48.1729 -48.1725 -48.1725 -48.1725 -48.1725 -26.8346 -26.8346 -26.8331 -26.8331 -26.8299 -26.8299 -26.8284 -26.8284 -20.2273 -20.2273 -20.2272 -20.2272 -20.2236 -20.2236 -20.2234 -20.2234 -20.0517 -20.0517 -20.0516 -20.0516 -20.0489 -20.0489 -20.0487 -20.0487 -20.0465 -20.0465 -20.0463 -20.0463 -20.0414 -20.0414 -20.0413 -20.0413 -10.5409 -10.5409 -10.5367 -10.5367 -10.5202 -10.5202 -10.5069 -10.5069 -10.2924 -10.2924 -10.2901 -10.2901 -10.2715 -10.2715 -10.2575 -10.2575 -10.2464 -10.2464 -10.2377 -10.2377 -10.2310 -10.2310 -10.2271 -10.2271 -6.1258 -6.1258 -5.9978 -5.9978 -5.9202 -5.9202 -5.9060 -5.9060 1.1817 1.1817 1.2142 1.2142 1.5505 1.5505 2.0650 2.0650 2.3482 2.3482 2.3627 2.3627 2.4341 2.4341 2.6487 2.6487 2.7227 2.7227 2.8749 2.8749 2.9041 2.9041 3.0637 3.0637 5.7352 5.7352 6.2580 6.2580 6.4498 6.4498 6.4787 6.4787 6.9375 6.9375 7.2848 7.2848 7.6412 7.6412 7.6687 7.6687 7.8965 7.8965 7.9055 7.9055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2008 0.1847 ( 25345 PWs) bands (ev): -48.1729 -48.1729 -48.1729 -48.1729 -48.1725 -48.1725 -48.1725 -48.1725 -26.8343 -26.8343 -26.8336 -26.8336 -26.8294 -26.8294 -26.8287 -26.8287 -20.2273 -20.2273 -20.2272 -20.2272 -20.2236 -20.2236 -20.2234 -20.2234 -20.0517 -20.0517 -20.0516 -20.0516 -20.0488 -20.0488 -20.0487 -20.0487 -20.0465 -20.0465 -20.0464 -20.0464 -20.0414 -20.0414 -20.0414 -20.0414 -10.5393 -10.5393 -10.5370 -10.5370 -10.5174 -10.5174 -10.5105 -10.5105 -10.2908 -10.2908 -10.2892 -10.2892 -10.2696 -10.2696 -10.2623 -10.2623 -10.2448 -10.2448 -10.2408 -10.2408 -10.2293 -10.2293 -10.2277 -10.2277 -6.0893 -6.0893 -6.0195 -6.0195 -5.9306 -5.9306 -5.9121 -5.9121 1.2772 1.2772 1.3923 1.3923 1.5191 1.5191 1.8684 1.8684 2.2129 2.2129 2.3379 2.3379 2.5079 2.5079 2.6339 2.6339 2.6816 2.6816 2.7353 2.7353 2.9501 2.9501 3.0656 3.0656 6.1112 6.1112 6.4038 6.4038 6.6269 6.6269 6.7907 6.7907 6.9584 6.9584 7.1850 7.1850 7.4042 7.4042 7.5138 7.5138 7.6193 7.6193 8.1287 8.1287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 25369 PWs) bands (ev): -48.1729 -48.1729 -48.1729 -48.1729 -48.1725 -48.1725 -48.1725 -48.1725 -26.8348 -26.8348 -26.8317 -26.8317 -26.8310 -26.8310 -26.8279 -26.8279 -20.2271 -20.2271 -20.2269 -20.2269 -20.2242 -20.2242 -20.2238 -20.2238 -20.0518 -20.0518 -20.0516 -20.0516 -20.0497 -20.0497 -20.0495 -20.0495 -20.0457 -20.0457 -20.0455 -20.0455 -20.0419 -20.0419 -20.0417 -20.0417 -10.5419 -10.5419 -10.5342 -10.5342 -10.5292 -10.5292 -10.5069 -10.5069 -10.2976 -10.2976 -10.2922 -10.2922 -10.2750 -10.2750 -10.2640 -10.2640 -10.2464 -10.2464 -10.2423 -10.2423 -10.2263 -10.2263 -10.2220 -10.2220 -6.1245 -6.1245 -5.9302 -5.9302 -5.9088 -5.9088 -5.8876 -5.8876 1.1907 1.1907 1.4142 1.4142 1.5927 1.5927 2.0089 2.0089 2.0677 2.0677 2.0889 2.0889 2.2280 2.2280 2.4139 2.4139 2.5301 2.5301 2.7120 2.7120 2.8077 2.8077 3.1219 3.1219 5.7405 5.7405 6.4448 6.4448 6.9231 6.9231 7.2059 7.2059 7.2290 7.2290 7.4702 7.4702 7.7787 7.7787 7.8362 7.8362 8.1521 8.1521 8.2079 8.2080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1847 ( 25329 PWs) bands (ev): -48.1729 -48.1729 -48.1729 -48.1729 -48.1725 -48.1725 -48.1725 -48.1725 -26.8343 -26.8343 -26.8331 -26.8331 -26.8296 -26.8296 -26.8284 -26.8284 -20.2270 -20.2270 -20.2269 -20.2269 -20.2241 -20.2241 -20.2239 -20.2239 -20.0517 -20.0517 -20.0516 -20.0516 -20.0496 -20.0496 -20.0495 -20.0495 -20.0457 -20.0457 -20.0455 -20.0455 -20.0419 -20.0419 -20.0417 -20.0417 -10.5409 -10.5409 -10.5379 -10.5379 -10.5219 -10.5219 -10.5116 -10.5116 -10.2950 -10.2950 -10.2923 -10.2923 -10.2743 -10.2743 -10.2685 -10.2685 -10.2468 -10.2468 -10.2405 -10.2405 -10.2258 -10.2258 -10.2227 -10.2227 -6.0842 -6.0842 -5.9955 -5.9955 -5.8874 -5.8874 -5.8852 -5.8852 1.2925 1.2925 1.5054 1.5054 1.5546 1.5546 1.8219 1.8219 2.0058 2.0058 2.1422 2.1422 2.2560 2.2560 2.4130 2.4130 2.5574 2.5574 2.6731 2.6731 2.8110 2.8110 3.0401 3.0401 6.1346 6.1346 6.6329 6.6329 6.8867 6.8867 7.1125 7.1125 7.2032 7.2032 7.2323 7.2323 7.4778 7.4778 7.8723 7.8723 8.0574 8.0574 8.0813 8.0813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2008-0.0000 ( 25299 PWs) bands (ev): -48.1729 -48.1729 -48.1729 -48.1729 -48.1725 -48.1725 -48.1725 -48.1725 -26.8340 -26.8340 -26.8325 -26.8325 -26.8302 -26.8302 -26.8287 -26.8287 -20.2270 -20.2270 -20.2269 -20.2269 -20.2241 -20.2241 -20.2238 -20.2238 -20.0517 -20.0517 -20.0516 -20.0516 -20.0496 -20.0496 -20.0494 -20.0494 -20.0457 -20.0457 -20.0454 -20.0454 -20.0418 -20.0418 -20.0417 -20.0417 -10.5400 -10.5400 -10.5352 -10.5352 -10.5228 -10.5228 -10.5118 -10.5118 -10.2940 -10.2940 -10.2885 -10.2885 -10.2687 -10.2687 -10.2647 -10.2647 -10.2478 -10.2478 -10.2408 -10.2408 -10.2355 -10.2355 -10.2290 -10.2290 -6.0740 -6.0740 -5.9736 -5.9736 -5.9062 -5.9062 -5.8989 -5.8989 1.2581 1.2581 1.3450 1.3450 1.5632 1.5632 1.8637 1.8637 2.0032 2.0032 2.2056 2.2056 2.3555 2.3555 2.5206 2.5206 2.6042 2.6042 2.6826 2.6826 2.8080 2.8080 2.9631 2.9631 6.1797 6.1797 6.5541 6.5541 6.7497 6.7497 7.0323 7.0323 7.0990 7.0990 7.3311 7.3311 7.6953 7.6953 7.7992 7.7992 7.9149 7.9150 8.0052 8.0052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2008 0.1847 ( 25338 PWs) bands (ev): -48.1729 -48.1729 -48.1729 -48.1729 -48.1725 -48.1725 -48.1725 -48.1725 -26.8337 -26.8337 -26.8330 -26.8330 -26.8297 -26.8297 -26.8290 -26.8290 -20.2270 -20.2270 -20.2270 -20.2270 -20.2240 -20.2240 -20.2239 -20.2239 -20.0517 -20.0517 -20.0517 -20.0517 -20.0496 -20.0496 -20.0495 -20.0495 -20.0456 -20.0456 -20.0455 -20.0455 -20.0418 -20.0418 -20.0418 -20.0418 -10.5386 -10.5386 -10.5361 -10.5361 -10.5204 -10.5204 -10.5148 -10.5148 -10.2917 -10.2917 -10.2889 -10.2889 -10.2690 -10.2690 -10.2661 -10.2661 -10.2484 -10.2484 -10.2425 -10.2425 -10.2331 -10.2331 -10.2295 -10.2295 -6.0444 -6.0444 -5.9893 -5.9893 -5.9167 -5.9167 -5.9031 -5.9031 1.3301 1.3301 1.4226 1.4226 1.5009 1.5009 1.6927 1.6927 2.1231 2.1231 2.2423 2.2423 2.3545 2.3545 2.4548 2.4548 2.5692 2.5692 2.6600 2.6600 2.8334 2.8334 2.9480 2.9480 6.3946 6.3946 6.7156 6.7156 6.7780 6.7780 6.9987 6.9987 7.1123 7.1123 7.1863 7.1863 7.5757 7.5757 7.6603 7.6603 7.8032 7.8032 7.9477 7.9477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 25250 PWs) bands (ev): -48.1727 -48.1727 -48.1727 -48.1727 -48.1726 -48.1726 -48.1726 -48.1726 -26.8334 -26.8334 -26.8319 -26.8319 -26.8303 -26.8303 -26.8289 -26.8289 -20.2263 -20.2263 -20.2261 -20.2261 -20.2252 -20.2252 -20.2248 -20.2248 -20.0516 -20.0516 -20.0513 -20.0513 -20.0508 -20.0508 -20.0506 -20.0506 -20.0441 -20.0441 -20.0441 -20.0441 -20.0429 -20.0429 -20.0427 -20.0427 -10.5384 -10.5384 -10.5341 -10.5341 -10.5297 -10.5297 -10.5202 -10.5202 -10.2980 -10.2980 -10.2909 -10.2909 -10.2721 -10.2721 -10.2679 -10.2679 -10.2558 -10.2558 -10.2531 -10.2531 -10.2262 -10.2262 -10.2244 -10.2244 -5.9901 -5.9901 -5.9067 -5.9067 -5.9055 -5.9055 -5.8899 -5.8899 1.2993 1.2993 1.3841 1.3841 1.4760 1.4760 1.4938 1.4938 1.9378 1.9378 2.0891 2.0891 2.2645 2.2645 2.3305 2.3305 2.4587 2.4587 2.4987 2.4987 2.6009 2.6009 2.8812 2.8812 6.3560 6.3560 6.5567 6.5567 6.7674 6.7674 7.3607 7.3607 7.3735 7.3735 7.5215 7.5215 7.6603 7.6603 7.8545 7.8545 7.9255 7.9255 8.0190 8.0190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1847 ( 25323 PWs) bands (ev): -48.1728 -48.1728 -48.1728 -48.1728 -48.1726 -48.1726 -48.1726 -48.1726 -26.8331 -26.8331 -26.8324 -26.8324 -26.8298 -26.8298 -26.8291 -26.8291 -20.2263 -20.2263 -20.2262 -20.2262 -20.2251 -20.2251 -20.2250 -20.2250 -20.0516 -20.0516 -20.0514 -20.0514 -20.0508 -20.0508 -20.0506 -20.0506 -20.0443 -20.0443 -20.0440 -20.0440 -20.0429 -20.0429 -20.0427 -20.0427 -10.5379 -10.5379 -10.5356 -10.5356 -10.5274 -10.5274 -10.5226 -10.5226 -10.2940 -10.2940 -10.2891 -10.2891 -10.2787 -10.2787 -10.2740 -10.2740 -10.2530 -10.2530 -10.2482 -10.2482 -10.2261 -10.2261 -10.2244 -10.2244 -5.9713 -5.9713 -5.9326 -5.9326 -5.8965 -5.8965 -5.8917 -5.8917 1.1781 1.1781 1.2477 1.2477 1.5295 1.5295 1.6012 1.6012 1.9650 1.9650 2.1147 2.1147 2.2929 2.2929 2.3678 2.3678 2.4368 2.4368 2.5036 2.5036 2.7616 2.7616 2.8734 2.8734 6.3154 6.3154 6.4028 6.4028 6.5835 6.5835 6.8395 6.8395 6.9376 6.9376 7.2415 7.2415 7.8976 7.8976 7.9383 7.9383 8.0606 8.0606 8.3572 8.3573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2008-0.0000 ( 25354 PWs) bands (ev): -48.1728 -48.1728 -48.1728 -48.1728 -48.1726 -48.1726 -48.1726 -48.1726 -26.8326 -26.8326 -26.8312 -26.8312 -26.8311 -26.8311 -26.8296 -26.8296 -20.2263 -20.2263 -20.2261 -20.2261 -20.2252 -20.2252 -20.2250 -20.2250 -20.0516 -20.0516 -20.0514 -20.0514 -20.0508 -20.0508 -20.0507 -20.0507 -20.0442 -20.0442 -20.0441 -20.0441 -20.0429 -20.0429 -20.0428 -20.0428 -10.5363 -10.5363 -10.5317 -10.5317 -10.5290 -10.5290 -10.5228 -10.5228 -10.2922 -10.2922 -10.2849 -10.2849 -10.2765 -10.2765 -10.2702 -10.2702 -10.2520 -10.2520 -10.2475 -10.2475 -10.2356 -10.2356 -10.2328 -10.2328 -5.9682 -5.9682 -5.9250 -5.9250 -5.9032 -5.9032 -5.8961 -5.8961 1.3191 1.3191 1.4043 1.4043 1.4441 1.4441 1.4740 1.4740 1.8387 1.8387 2.1376 2.1376 2.1924 2.1924 2.3756 2.3756 2.4847 2.4847 2.5844 2.5844 2.6834 2.6834 2.8198 2.8198 6.6812 6.6812 6.6969 6.6969 6.7163 6.7163 7.1355 7.1355 7.3866 7.3866 7.4187 7.4187 7.5169 7.5169 7.5676 7.5676 7.8200 7.8200 8.0810 8.0810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2008 0.1847 ( 25317 PWs) bands (ev): -48.1728 -48.1728 -48.1727 -48.1727 -48.1726 -48.1726 -48.1726 -48.1726 -26.8324 -26.8324 -26.8319 -26.8319 -26.8304 -26.8304 -26.8298 -26.8298 -20.2263 -20.2263 -20.2262 -20.2262 -20.2251 -20.2251 -20.2250 -20.2250 -20.0516 -20.0516 -20.0515 -20.0515 -20.0508 -20.0508 -20.0507 -20.0507 -20.0442 -20.0442 -20.0441 -20.0441 -20.0429 -20.0429 -20.0427 -20.0427 -10.5357 -10.5357 -10.5334 -10.5334 -10.5273 -10.5273 -10.5243 -10.5243 -10.2905 -10.2905 -10.2869 -10.2869 -10.2759 -10.2759 -10.2720 -10.2720 -10.2512 -10.2512 -10.2470 -10.2470 -10.2347 -10.2347 -10.2327 -10.2327 -5.9552 -5.9552 -5.9320 -5.9320 -5.9046 -5.9046 -5.9001 -5.9001 1.2229 1.2229 1.2684 1.2684 1.4140 1.4140 1.4491 1.4491 2.0459 2.0459 2.1968 2.1968 2.3149 2.3149 2.3861 2.3861 2.5012 2.5012 2.5822 2.5822 2.7574 2.7574 2.8165 2.8165 6.3146 6.3146 6.4984 6.4984 6.6399 6.6399 6.7364 6.7364 7.1044 7.1044 7.2440 7.2440 7.3584 7.3584 7.4277 7.4277 7.9923 7.9923 8.4282 8.4282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0292 ev ! total energy = -739.46486880 Ry Harris-Foulkes estimate = -739.46486880 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -455.80818123 Ry hartree contribution = 252.08561073 Ry xc contribution = -171.00288178 Ry ewald contribution = -364.73941652 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KNaTe.save init_run : 6.49s CPU 6.68s WALL ( 1 calls) electrons : 132.29s CPU 134.87s WALL ( 1 calls) Called by init_run: wfcinit : 4.28s CPU 4.35s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 114.43s CPU 115.11s WALL ( 10 calls) sum_band : 16.20s CPU 16.84s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.50s CPU 2.20s WALL ( 10 calls) mix_rho : 0.09s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.29s WALL ( 252 calls) cegterg : 109.37s CPU 109.99s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.21s WALL ( 120 calls) addusdens : 0.87s CPU 1.40s WALL ( 10 calls) Called by *egterg: h_psi : 73.92s CPU 74.58s WALL ( 651 calls) s_psi : 4.41s CPU 4.45s WALL ( 651 calls) g_psi : 0.10s CPU 0.10s WALL ( 519 calls) cdiaghg : 22.42s CPU 22.38s WALL ( 627 calls) cegterg:over : 4.66s CPU 4.70s WALL ( 519 calls) cegterg:upda : 3.61s CPU 3.59s WALL ( 519 calls) cegterg:last : 1.22s CPU 1.23s WALL ( 120 calls) cdiaghg:chol : 0.89s CPU 0.84s WALL ( 627 calls) cdiaghg:inve : 0.60s CPU 0.65s WALL ( 627 calls) cdiaghg:para : 1.52s CPU 1.48s WALL ( 1254 calls) Called by h_psi: h_psi:vloc : 64.87s CPU 65.56s WALL ( 651 calls) h_psi:vnl : 8.92s CPU 8.86s WALL ( 651 calls) add_vuspsi : 4.39s CPU 4.39s WALL ( 651 calls) General routines calbec : 6.07s CPU 6.01s WALL ( 771 calls) fft : 0.40s CPU 0.43s WALL ( 304 calls) ffts : 0.08s CPU 0.07s WALL ( 80 calls) fftw : 74.18s CPU 74.86s WALL ( 178832 calls) interpolate : 0.15s CPU 0.15s WALL ( 80 calls) Parallel routines fft_scatter : 44.78s CPU 45.51s WALL ( 179216 calls) PWSCF : 2m28.13s CPU 2m34.47s WALL This run was terminated on: 6:55:38 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=