Program PWSCF v.5.1.1 starts on 25May2015 at 18:26:27 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 20 6 1860 915 143 Max 33 21 7 1869 932 149 Sum 1557 979 289 89413 44471 7025 bravais-lattice index = 14 lattice parameter (alat) = 8.2326 a.u. unit-cell volume = 1406.1189 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.232591 celldm(2)= 1.188224 celldm(3)= 2.164742 celldm(4)= 0.200309 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 1.188224 0.000000 ) a(3) = ( 0.000000 0.433616 2.120869 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.841592 -0.172065 ) b(3) = ( 0.000000 0.000000 0.471505 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Ba 10.00 137.32700 Ba( 1.00) Sb 5.00 121.76000 Sb( 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: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 46 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1571683), wk = 0.0222222 k( 3) = ( 0.0000000 0.1683184 -0.0344131), wk = 0.0222222 k( 4) = ( 0.0000000 0.1683184 0.1227552), wk = 0.0222222 k( 5) = ( 0.0000000 0.1683184 -0.1915813), wk = 0.0222222 k( 6) = ( 0.0000000 0.3366367 -0.0688261), wk = 0.0222222 k( 7) = ( 0.0000000 0.3366367 0.0883422), wk = 0.0222222 k( 8) = ( 0.0000000 0.3366367 -0.2259944), wk = 0.0222222 k( 9) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 10) = ( 0.1666667 -0.0000000 0.1571683), wk = 0.0222222 k( 11) = ( 0.1666667 0.1683184 -0.0344131), wk = 0.0222222 k( 12) = ( 0.1666667 0.1683184 0.1227552), wk = 0.0222222 k( 13) = ( 0.1666667 0.1683184 -0.1915813), wk = 0.0222222 k( 14) = ( 0.1666667 0.3366367 -0.0688261), wk = 0.0222222 k( 15) = ( 0.1666667 0.3366367 0.0883422), wk = 0.0222222 k( 16) = ( 0.1666667 0.3366367 -0.2259944), wk = 0.0222222 k( 17) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 18) = ( 0.3333333 -0.0000000 0.1571683), wk = 0.0222222 k( 19) = ( 0.3333333 0.1683184 -0.0344131), wk = 0.0222222 k( 20) = ( 0.3333333 0.1683184 0.1227552), wk = 0.0222222 k( 21) = ( 0.3333333 0.1683184 -0.1915813), wk = 0.0222222 k( 22) = ( 0.3333333 0.3366367 -0.0688261), wk = 0.0222222 k( 23) = ( 0.3333333 0.3366367 0.0883422), wk = 0.0222222 k( 24) = ( 0.3333333 0.3366367 -0.2259944), wk = 0.0222222 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 26) = ( -0.5000000 0.0000000 0.1571683), wk = 0.0222222 k( 27) = ( -0.5000000 0.1683184 -0.0344131), wk = 0.0222222 k( 28) = ( -0.5000000 0.1683184 0.1227552), wk = 0.0222222 k( 29) = ( -0.5000000 0.1683184 -0.1915813), wk = 0.0222222 k( 30) = ( -0.5000000 0.3366367 -0.0688261), wk = 0.0222222 k( 31) = ( -0.5000000 0.3366367 0.0883422), wk = 0.0222222 k( 32) = ( -0.5000000 0.3366367 -0.2259944), wk = 0.0222222 k( 33) = ( 0.1666667 -0.0000000 -0.1571683), wk = 0.0222222 k( 34) = ( 0.1666667 -0.1683184 0.0344131), wk = 0.0222222 k( 35) = ( 0.1666667 -0.1683184 -0.1227552), wk = 0.0222222 k( 36) = ( 0.1666667 -0.1683184 0.1915813), wk = 0.0222222 k( 37) = ( 0.1666667 -0.3366367 0.0688261), wk = 0.0222222 k( 38) = ( 0.1666667 -0.3366367 -0.0883422), wk = 0.0222222 k( 39) = ( 0.1666667 -0.3366367 0.2259944), wk = 0.0222222 k( 40) = ( 0.3333333 -0.0000000 -0.1571683), wk = 0.0222222 k( 41) = ( 0.3333333 -0.1683184 0.0344131), wk = 0.0222222 k( 42) = ( 0.3333333 -0.1683184 -0.1227552), wk = 0.0222222 k( 43) = ( 0.3333333 -0.1683184 0.1915813), wk = 0.0222222 k( 44) = ( 0.3333333 -0.3366367 0.0688261), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3366367 -0.0883422), wk = 0.0222222 k( 46) = ( 0.3333333 -0.3366367 0.2259944), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0222222 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0222222 k( 9) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0222222 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0222222 k( 11) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0222222 k( 12) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0222222 k( 13) = ( 0.1666667 0.2000000 -0.3333333), wk = 0.0222222 k( 14) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0222222 k( 15) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0222222 k( 16) = ( 0.1666667 0.4000000 -0.3333333), wk = 0.0222222 k( 17) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0222222 k( 18) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0222222 k( 19) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0222222 k( 21) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0222222 k( 22) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0222222 k( 24) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0222222 k( 25) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0111111 k( 26) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 27) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 28) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0222222 k( 29) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0222222 k( 30) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0222222 k( 31) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0222222 k( 32) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0222222 k( 33) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0222222 k( 34) = ( 0.1666667 -0.2000000 0.0000000), wk = 0.0222222 k( 35) = ( 0.1666667 -0.2000000 -0.3333333), wk = 0.0222222 k( 36) = ( 0.1666667 -0.2000000 0.3333333), wk = 0.0222222 k( 37) = ( 0.1666667 -0.4000000 0.0000000), wk = 0.0222222 k( 38) = ( 0.1666667 -0.4000000 -0.3333333), wk = 0.0222222 k( 39) = ( 0.1666667 -0.4000000 0.3333333), wk = 0.0222222 k( 40) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0222222 k( 41) = ( 0.3333333 -0.2000000 0.0000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.2000000 -0.3333333), wk = 0.0222222 k( 43) = ( 0.3333333 -0.2000000 0.3333333), wk = 0.0222222 k( 44) = ( 0.3333333 -0.4000000 0.0000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.4000000 -0.3333333), wk = 0.0222222 k( 46) = ( 0.3333333 -0.4000000 0.3333333), wk = 0.0222222 Dense grid: 89413 G-vectors FFT dimensions: ( 45, 50, 90) Smooth grid: 44471 G-vectors FFT dimensions: ( 36, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 248, 48) NL pseudopotentials 0.39 Mb ( 124, 206) Each V/rho on FFT grid 0.07 Mb ( 4500) Each G-vector array 0.01 Mb ( 1862) G-vector shells 0.01 Mb ( 1793) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 248, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.30 Mb ( 206, 2, 48) Arrays for rho mixing 0.55 Mb ( 4500, 8) Initial potential from superposition of free atoms starting charge 39.96358, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 42.4 secs per-process dynamical memory: 43.9 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 6.4 total cpu time spent up to now is 82.7 secs total energy = -205.55505425 Ry Harris-Foulkes estimate = -205.56685412 Ry estimated scf accuracy < 0.05520833 Ry iteration # 2 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 93.7 secs total energy = -205.55307000 Ry Harris-Foulkes estimate = -205.55704768 Ry estimated scf accuracy < 0.01990507 Ry iteration # 3 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.98E-05, avg # of iterations = 4.3 total cpu time spent up to now is 109.8 secs total energy = -205.55555633 Ry Harris-Foulkes estimate = -205.55639166 Ry estimated scf accuracy < 0.00382175 Ry iteration # 4 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.55E-06, avg # of iterations = 2.7 total cpu time spent up to now is 123.0 secs total energy = -205.55606640 Ry Harris-Foulkes estimate = -205.55594794 Ry estimated scf accuracy < 0.00102220 Ry iteration # 5 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 4.3 total cpu time spent up to now is 137.6 secs total energy = -205.55610393 Ry Harris-Foulkes estimate = -205.55619952 Ry estimated scf accuracy < 0.00018264 Ry iteration # 6 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-07, avg # of iterations = 3.0 total cpu time spent up to now is 151.1 secs total energy = -205.55614794 Ry Harris-Foulkes estimate = -205.55614870 Ry estimated scf accuracy < 0.00002524 Ry iteration # 7 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.31E-08, avg # of iterations = 2.9 total cpu time spent up to now is 165.0 secs total energy = -205.55615361 Ry Harris-Foulkes estimate = -205.55615307 Ry estimated scf accuracy < 0.00000272 Ry iteration # 8 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.80E-09, avg # of iterations = 3.1 total cpu time spent up to now is 180.3 secs total energy = -205.55615450 Ry Harris-Foulkes estimate = -205.55615446 Ry estimated scf accuracy < 0.00000065 Ry iteration # 9 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 3.1 total cpu time spent up to now is 195.7 secs total energy = -205.55615470 Ry Harris-Foulkes estimate = -205.55615470 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-10, avg # of iterations = 3.1 total cpu time spent up to now is 209.4 secs total energy = -205.55615478 Ry Harris-Foulkes estimate = -205.55615474 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-11, avg # of iterations = 3.0 total cpu time spent up to now is 223.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5559 PWs) bands (ev): -20.5050 -20.5050 -20.4913 -20.4913 -7.2347 -7.2347 -7.1424 -7.1424 -5.4778 -5.4778 -5.2100 -5.2100 -5.0994 -5.0994 -5.0388 -5.0388 -3.6943 -3.6943 -2.8512 -2.8512 -0.2868 -0.2868 0.8202 0.8202 4.6257 4.6257 4.8045 4.8045 4.9349 4.9349 4.9677 4.9677 5.1516 5.1516 5.3608 5.3608 6.8271 6.8271 7.5480 7.5480 7.9062 7.9062 8.1216 8.1216 9.0212 9.0212 9.0782 9.0783 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1572 ( 5560 PWs) bands (ev): -20.5045 -20.5045 -20.4919 -20.4919 -7.2156 -7.2156 -7.1604 -7.1604 -5.4218 -5.4218 -5.2828 -5.2828 -5.0929 -5.0929 -5.0676 -5.0676 -3.4947 -3.4947 -3.0638 -3.0638 -0.1250 -0.1250 0.7472 0.7472 4.1720 4.1720 4.5823 4.5823 5.0159 5.0159 5.0624 5.0624 5.1773 5.1773 6.0304 6.0304 6.6762 6.6762 7.7102 7.7102 7.8723 7.8723 8.2619 8.2619 8.7281 8.7281 9.1717 9.1717 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 0.1070 0.1070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.0344 ( 5550 PWs) bands (ev): -20.5037 -20.5037 -20.4903 -20.4903 -7.2334 -7.2334 -7.1701 -7.1701 -5.4606 -5.4606 -5.3346 -5.3346 -5.1190 -5.1190 -5.0504 -5.0504 -3.4028 -3.4028 -2.9176 -2.9176 -0.1427 -0.1427 0.4875 0.4875 4.3933 4.3933 4.8332 4.8332 4.8907 4.8907 5.1325 5.1325 5.3984 5.3984 5.5496 5.5496 6.6954 6.6954 7.2389 7.2389 7.6861 7.6861 8.3555 8.3555 8.5071 8.5072 9.4226 9.4226 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 0.4141 0.4141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.1228 ( 5569 PWs) bands (ev): -20.5034 -20.5034 -20.4906 -20.4906 -7.2294 -7.2294 -7.1732 -7.1732 -5.4567 -5.4567 -5.3316 -5.3316 -5.1178 -5.1178 -5.0648 -5.0648 -3.3792 -3.3792 -2.9508 -2.9508 -0.0031 -0.0031 0.3879 0.3879 4.0679 4.0679 4.7652 4.7652 4.9511 4.9511 5.0604 5.0604 5.3982 5.3982 6.2204 6.2204 6.6314 6.6314 7.0448 7.0448 7.8306 7.8306 8.3884 8.3884 8.6000 8.6000 9.2619 9.2620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.1916 ( 5561 PWs) bands (ev): -20.5032 -20.5032 -20.4908 -20.4908 -7.2150 -7.2150 -7.1874 -7.1874 -5.4258 -5.4258 -5.3630 -5.3630 -5.1071 -5.1071 -5.0881 -5.0881 -3.2231 -3.2231 -3.1049 -3.1049 -0.0115 -0.0115 0.4266 0.4266 3.8833 3.8833 4.8643 4.8643 4.9764 4.9764 5.1054 5.1054 5.4489 5.4489 6.1372 6.1372 6.7059 6.7059 7.1479 7.1479 7.8320 7.8320 8.5031 8.5031 8.6958 8.6958 8.8444 8.8444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3366-0.0688 ( 5549 PWs) bands (ev): -20.5016 -20.5016 -20.4886 -20.4886 -7.2325 -7.2325 -7.2174 -7.2174 -5.5161 -5.5161 -5.4064 -5.4064 -5.1246 -5.1246 -5.0629 -5.0629 -3.0512 -3.0512 -2.9338 -2.9338 -0.2051 -0.2051 0.3157 0.3157 3.8976 3.8976 4.6948 4.6948 5.1306 5.1306 5.3436 5.3436 5.4777 5.4777 6.0061 6.0061 6.5381 6.5381 7.3693 7.3693 7.7849 7.7849 7.9236 7.9236 8.1000 8.1000 8.9232 8.9232 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3366 0.0883 ( 5530 PWs) bands (ev): -20.5014 -20.5014 -20.4888 -20.4888 -7.2373 -7.2373 -7.2116 -7.2116 -5.4823 -5.4823 -5.4457 -5.4457 -5.1318 -5.1318 -5.0547 -5.0547 -3.0292 -3.0292 -2.9560 -2.9560 -0.1452 -0.1452 0.2740 0.2740 4.0357 4.0357 4.3506 4.3506 4.8257 4.8257 5.3126 5.3126 5.8025 5.8025 6.2844 6.2844 6.7942 6.7942 7.0823 7.0823 7.7856 7.7856 7.9426 7.9426 8.2034 8.2034 8.9692 8.9692 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3366-0.2260 ( 5525 PWs) bands (ev): -20.5013 -20.5013 -20.4889 -20.4889 -7.2321 -7.2321 -7.2167 -7.2167 -5.5106 -5.5106 -5.4101 -5.4101 -5.1213 -5.1213 -5.0731 -5.0731 -3.0755 -3.0755 -2.9075 -2.9075 -0.1679 -0.1679 0.3137 0.3137 3.7129 3.7129 4.6535 4.6535 4.8529 4.8529 5.3480 5.3480 5.8055 5.8055 6.3099 6.3099 6.5920 6.5920 7.3730 7.3730 7.6875 7.6875 8.1570 8.1570 8.3595 8.3595 8.8034 8.8034 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 0.3893 0.3893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 5574 PWs) bands (ev): -20.4989 -20.4989 -20.4870 -20.4870 -7.2397 -7.2397 -7.1638 -7.1638 -5.4485 -5.4485 -5.2065 -5.2065 -5.1666 -5.1666 -5.1391 -5.1391 -3.4251 -3.4251 -2.7043 -2.7043 -0.3129 -0.3129 0.4393 0.4393 3.6766 3.6766 4.6167 4.6167 4.9300 4.9300 5.0558 5.0558 5.3036 5.3036 5.6413 5.6413 6.5468 6.5468 7.2217 7.2217 8.4386 8.4386 8.6105 8.6105 8.7706 8.7706 8.9444 8.9444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1572 ( 5572 PWs) bands (ev): -20.4984 -20.4984 -20.4875 -20.4875 -7.2247 -7.2247 -7.1786 -7.1786 -5.4024 -5.4024 -5.2778 -5.2778 -5.1593 -5.1593 -5.1410 -5.1410 -3.2602 -3.2602 -2.8938 -2.8938 -0.1974 -0.1974 0.3977 0.3977 3.8089 3.8089 4.2766 4.2766 4.7652 4.7652 5.0057 5.0057 5.1717 5.1717 6.1561 6.1561 6.8296 6.8296 7.2398 7.2398 8.0119 8.0119 8.6590 8.6590 8.7851 8.7851 9.2419 9.2419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1683-0.0344 ( 5558 PWs) bands (ev): -20.4976 -20.4976 -20.4860 -20.4860 -7.2386 -7.2386 -7.1855 -7.1855 -5.4267 -5.4267 -5.3203 -5.3203 -5.1852 -5.1852 -5.1254 -5.1254 -3.1939 -3.1939 -2.7617 -2.7617 -0.2478 -0.2478 0.2259 0.2259 3.8313 3.8313 4.2074 4.2074 4.6827 4.6827 5.2497 5.2497 5.4852 5.4852 5.8250 5.8250 6.5371 6.5371 6.9173 6.9173 8.1087 8.1087 8.4919 8.4919 8.9573 8.9573 9.4432 9.4432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1683 0.1228 ( 5561 PWs) bands (ev): -20.4973 -20.4973 -20.4863 -20.4863 -7.2353 -7.2353 -7.1883 -7.1883 -5.4235 -5.4235 -5.3160 -5.3160 -5.1855 -5.1855 -5.1363 -5.1363 -3.1647 -3.1647 -2.8032 -2.8032 -0.1550 -0.1550 0.1751 0.1751 3.8469 3.8469 4.0763 4.0763 4.5452 4.5452 4.9455 4.9455 5.8403 5.8403 6.1371 6.1371 6.7476 6.7476 6.9213 6.9213 7.9420 7.9420 8.3759 8.3759 8.8783 8.8783 9.0477 9.0477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1683-0.1916 ( 5568 PWs) bands (ev): -20.4972 -20.4972 -20.4865 -20.4865 -7.2240 -7.2240 -7.1997 -7.1997 -5.3999 -5.3999 -5.3406 -5.3406 -5.1775 -5.1775 -5.1499 -5.1499 -3.0437 -3.0437 -2.9253 -2.9253 -0.1455 -0.1455 0.1731 0.1731 3.9193 3.9193 4.1503 4.1503 4.2836 4.2836 5.0415 5.0415 5.8138 5.8138 6.1648 6.1648 6.6277 6.6277 7.0867 7.0867 8.1384 8.1384 8.2811 8.2811 8.9022 8.9022 9.1641 9.1641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3366-0.0688 ( 5542 PWs) bands (ev): -20.4956 -20.4956 -20.4843 -20.4843 -7.2377 -7.2377 -7.2226 -7.2226 -5.4771 -5.4771 -5.3743 -5.3743 -5.1926 -5.1926 -5.1226 -5.1226 -2.8949 -2.8949 -2.7885 -2.7885 -0.2799 -0.2799 -0.0084 -0.0084 3.9100 3.9100 4.2270 4.2270 4.4819 4.4819 5.1662 5.1662 5.4171 5.4171 5.9133 5.9133 6.1771 6.1771 6.9960 6.9960 8.3069 8.3069 8.6929 8.6929 8.8443 8.8443 9.3635 9.3635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3366 0.0883 ( 5546 PWs) bands (ev): -20.4954 -20.4954 -20.4845 -20.4845 -7.2416 -7.2416 -7.2179 -7.2179 -5.4478 -5.4478 -5.4074 -5.4074 -5.1970 -5.1970 -5.1182 -5.1182 -2.8888 -2.8888 -2.7951 -2.7951 -0.2332 -0.2332 -0.0312 -0.0312 4.0587 4.0587 4.1510 4.1510 4.2926 4.2926 4.6695 4.6695 5.9195 5.9195 6.0680 6.0680 6.3964 6.3964 6.9262 6.9262 8.3226 8.3226 8.4553 8.4553 8.7523 8.7523 9.5832 9.5832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3366-0.2260 ( 5537 PWs) bands (ev): -20.4953 -20.4953 -20.4846 -20.4846 -7.2370 -7.2370 -7.2226 -7.2226 -5.4711 -5.4711 -5.3787 -5.3787 -5.1879 -5.1879 -5.1325 -5.1325 -2.9125 -2.9125 -2.7709 -2.7709 -0.2372 -0.2372 -0.0219 -0.0219 3.9209 3.9209 4.0649 4.0649 4.3418 4.3418 4.8753 4.8753 5.9174 5.9174 6.0827 6.0827 6.3971 6.3971 6.9711 6.9711 8.3691 8.3691 8.5331 8.5331 8.8379 8.8379 9.3830 9.3830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 5580 PWs) bands (ev): -20.4860 -20.4860 -20.4791 -20.4791 -7.2534 -7.2534 -7.2145 -7.2145 -5.4184 -5.4184 -5.3282 -5.3282 -5.2313 -5.2313 -5.1784 -5.1784 -2.7328 -2.7328 -2.2514 -2.2514 -0.7070 -0.7070 -0.5554 -0.5554 3.1070 3.1070 4.6823 4.6823 4.7393 4.7393 5.2029 5.2029 5.2558 5.2558 5.9276 5.9276 6.1828 6.1828 6.4444 6.4444 7.7130 7.7130 8.2269 8.2269 8.8132 8.8132 9.0372 9.0372 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 0.0887 0.0887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1572 ( 5567 PWs) bands (ev): -20.4857 -20.4857 -20.4793 -20.4793 -7.2468 -7.2468 -7.2221 -7.2221 -5.4080 -5.4080 -5.3529 -5.3529 -5.2120 -5.2120 -5.1810 -5.1810 -2.6294 -2.6294 -2.3877 -2.3877 -0.6919 -0.6919 -0.5487 -0.5487 3.3556 3.3556 4.3159 4.3159 4.9735 4.9735 5.1055 5.1055 5.3065 5.3065 5.4388 5.4388 6.2113 6.2113 6.5507 6.5507 7.9208 7.9208 8.1294 8.1294 8.6800 8.6800 9.6205 9.6206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1683-0.0344 ( 5575 PWs) bands (ev): -20.4848 -20.4848 -20.4780 -20.4780 -7.2527 -7.2527 -7.2242 -7.2242 -5.3932 -5.3932 -5.3352 -5.3352 -5.2653 -5.2653 -5.2021 -5.2021 -2.6147 -2.6147 -2.2897 -2.2897 -0.7731 -0.7731 -0.5837 -0.5837 3.3138 3.3138 3.9931 3.9931 4.5596 4.5596 5.1261 5.1261 5.4249 5.4249 5.8096 5.8096 6.1781 6.1781 6.4785 6.4785 7.9471 7.9471 8.2536 8.2536 9.2148 9.2148 9.6940 9.6940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1683 0.1228 ( 5563 PWs) bands (ev): -20.4846 -20.4846 -20.4782 -20.4782 -7.2511 -7.2511 -7.2260 -7.2260 -5.3926 -5.3926 -5.3420 -5.3420 -5.2560 -5.2560 -5.2043 -5.2043 -2.5715 -2.5715 -2.3475 -2.3475 -0.7659 -0.7659 -0.5766 -0.5766 3.5042 3.5042 3.7845 3.7845 4.7635 4.7635 5.0460 5.0460 5.3126 5.3126 5.5626 5.5626 6.1377 6.1377 6.6640 6.6640 7.8674 7.8674 8.3237 8.3237 9.4036 9.4036 9.7859 9.7859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1683-0.1916 ( 5569 PWs) bands (ev): -20.4845 -20.4845 -20.4783 -20.4783 -7.2460 -7.2460 -7.2316 -7.2316 -5.3933 -5.3933 -5.3496 -5.3496 -5.2415 -5.2415 -5.2090 -5.2090 -2.5289 -2.5289 -2.3931 -2.3931 -0.7632 -0.7632 -0.5813 -0.5813 3.4432 3.4432 3.8780 3.8780 4.7904 4.7904 4.9434 4.9434 5.3114 5.3114 5.5765 5.5765 6.1592 6.1592 6.5979 6.5979 8.0262 8.0262 8.6812 8.6812 9.3343 9.3343 9.7107 9.7107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3366-0.0688 ( 5561 PWs) bands (ev): -20.4829 -20.4829 -20.4764 -20.4764 -7.2522 -7.2522 -7.2411 -7.2411 -5.4113 -5.4113 -5.3238 -5.3238 -5.2924 -5.2924 -5.2139 -5.2139 -2.4866 -2.4866 -2.2838 -2.2838 -0.8889 -0.8889 -0.6532 -0.6532 3.3182 3.3182 3.9295 3.9295 4.3555 4.3555 4.8589 4.8589 5.1429 5.1429 5.7029 5.7029 6.1316 6.1316 6.3652 6.3652 8.6693 8.6693 8.9984 8.9984 9.5347 9.5347 10.1442 10.1442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3366 0.0883 ( 5563 PWs) bands (ev): -20.4828 -20.4828 -20.4764 -20.4764 -7.2541 -7.2541 -7.2390 -7.2390 -5.3959 -5.3959 -5.3432 -5.3432 -5.2899 -5.2899 -5.2136 -5.2136 -2.4900 -2.4900 -2.2901 -2.2901 -0.8635 -0.8635 -0.6539 -0.6539 3.3378 3.3378 3.8996 3.8996 4.4696 4.4696 4.6292 4.6292 5.1150 5.1150 5.7031 5.7031 6.1062 6.1062 6.4858 6.4858 8.6905 8.6905 8.9248 8.9248 9.7839 9.7839 10.3609 10.3611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3366-0.2260 ( 5567 PWs) bands (ev): -20.4827 -20.4827 -20.4765 -20.4765 -7.2516 -7.2516 -7.2417 -7.2417 -5.4053 -5.4053 -5.3429 -5.3429 -5.2730 -5.2730 -5.2206 -5.2206 -2.4864 -2.4864 -2.2918 -2.2918 -0.8691 -0.8691 -0.6515 -0.6515 3.2314 3.2314 3.9652 3.9652 4.5141 4.5141 4.6708 4.6708 5.1495 5.1495 5.6646 5.6646 6.1149 6.1149 6.4902 6.4902 8.6049 8.6049 9.2116 9.2116 9.8325 9.8325 9.9572 9.9572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 5564 PWs) bands (ev): -20.4773 -20.4773 -20.4773 -20.4773 -7.2530 -7.2530 -7.2530 -7.2530 -5.4155 -5.4155 -5.4155 -5.4155 -5.1984 -5.1984 -5.1984 -5.1984 -1.7399 -1.7399 -1.7399 -1.7399 -1.5028 -1.5028 -1.5028 -1.5028 3.6407 3.6407 3.6407 3.6407 5.1408 5.1408 5.1408 5.1408 5.5599 5.5599 5.5599 5.5599 6.3737 6.3737 6.3737 6.3737 7.8348 7.8348 7.8348 7.8348 8.0273 8.0273 8.0273 8.0273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1572 ( 5576 PWs) bands (ev): -20.4773 -20.4773 -20.4773 -20.4773 -7.2538 -7.2538 -7.2538 -7.2538 -5.4245 -5.4245 -5.4238 -5.4238 -5.1853 -5.1853 -5.1845 -5.1845 -1.7349 -1.7349 -1.7348 -1.7348 -1.5244 -1.5244 -1.5243 -1.5243 3.8846 3.8846 3.8870 3.8870 4.9539 4.9539 4.9832 4.9832 5.4802 5.4802 5.5186 5.5186 5.9077 5.9077 5.9092 5.9092 7.8591 7.8591 7.8635 7.8635 8.9345 8.9345 8.9563 8.9563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1683-0.0344 ( 5580 PWs) bands (ev): -20.4762 -20.4762 -20.4762 -20.4762 -7.2547 -7.2547 -7.2545 -7.2545 -5.4062 -5.4062 -5.3909 -5.3909 -5.2334 -5.2334 -5.2143 -5.2143 -1.7468 -1.7468 -1.7463 -1.7463 -1.5144 -1.5144 -1.5036 -1.5036 3.6452 3.6452 3.6723 3.6723 4.6337 4.6337 4.6548 4.6548 5.4996 5.4996 5.5752 5.5752 6.2652 6.2652 6.2823 6.2823 8.1641 8.1641 8.2358 8.2358 8.9366 8.9366 8.9848 8.9848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1683 0.1228 ( 5558 PWs) bands (ev): -20.4762 -20.4762 -20.4762 -20.4762 -7.2550 -7.2550 -7.2548 -7.2548 -5.4075 -5.4075 -5.3980 -5.3980 -5.2246 -5.2246 -5.2117 -5.2117 -1.7037 -1.7037 -1.6956 -1.6956 -1.5762 -1.5762 -1.5578 -1.5578 3.8631 3.8631 3.9117 3.9117 4.4685 4.4685 4.4793 4.4793 5.5701 5.5701 5.5792 5.5792 5.8611 5.8611 5.9511 5.9511 8.4230 8.4230 8.4743 8.4743 9.0932 9.0933 9.1538 9.1538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1683-0.1916 ( 5572 PWs) bands (ev): -20.4762 -20.4762 -20.4762 -20.4762 -7.2553 -7.2553 -7.2552 -7.2552 -5.4106 -5.4106 -5.4051 -5.4051 -5.2154 -5.2154 -5.2068 -5.2068 -1.7264 -1.7264 -1.7227 -1.7227 -1.5495 -1.5495 -1.5364 -1.5364 3.7605 3.7605 3.7905 3.7905 4.6053 4.6053 4.6661 4.6661 5.4997 5.4997 5.5607 5.5607 5.8327 5.8327 5.9547 5.9547 8.5782 8.5782 8.6835 8.6835 9.4340 9.4341 9.4443 9.4443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3366-0.0688 ( 5576 PWs) bands (ev): -20.4744 -20.4744 -20.4744 -20.4744 -7.2582 -7.2582 -7.2580 -7.2580 -5.3895 -5.3895 -5.3786 -5.3786 -5.2527 -5.2527 -5.2397 -5.2397 -1.8086 -1.8086 -1.8018 -1.8018 -1.4822 -1.4822 -1.4675 -1.4675 3.5043 3.5043 3.5083 3.5083 4.3214 4.3214 4.3373 4.3373 5.5128 5.5128 5.5602 5.5602 6.1600 6.1600 6.1712 6.1712 8.6820 8.6820 8.7188 8.7188 9.9867 9.9867 10.0112 10.0112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3366 0.0883 ( 5590 PWs) bands (ev): -20.4744 -20.4744 -20.4744 -20.4744 -7.2582 -7.2582 -7.2580 -7.2580 -5.3904 -5.3904 -5.3757 -5.3757 -5.2556 -5.2556 -5.2386 -5.2386 -1.8356 -1.8356 -1.8303 -1.8303 -1.4507 -1.4507 -1.4367 -1.4367 3.5956 3.5956 3.6050 3.6050 4.2079 4.2079 4.2328 4.2328 5.5231 5.5231 5.5703 5.5703 5.9994 5.9994 6.0244 6.0244 8.9747 8.9747 9.0512 9.0512 10.2609 10.2610 10.2673 10.2673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3366-0.2260 ( 5570 PWs) bands (ev): -20.4744 -20.4744 -20.4744 -20.4744 -7.2583 -7.2583 -7.2582 -7.2582 -5.3895 -5.3895 -5.3839 -5.3839 -5.2451 -5.2451 -5.2406 -5.2406 -1.8261 -1.8261 -1.8144 -1.8144 -1.4665 -1.4665 -1.4497 -1.4497 3.4667 3.4667 3.5067 3.5067 4.3704 4.3704 4.4048 4.4048 5.6024 5.6024 5.6051 5.6051 5.9085 5.9085 5.9556 5.9556 8.8537 8.8537 8.9182 8.9182 10.3783 10.3783 10.4290 10.4290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.1572 ( 5572 PWs) bands (ev): -20.4984 -20.4984 -20.4875 -20.4875 -7.2247 -7.2247 -7.1786 -7.1786 -5.4024 -5.4024 -5.2778 -5.2778 -5.1593 -5.1593 -5.1410 -5.1410 -3.2602 -3.2602 -2.8938 -2.8938 -0.1974 -0.1974 0.3977 0.3977 3.8089 3.8089 4.2766 4.2766 4.7652 4.7652 5.0057 5.0057 5.1717 5.1717 6.1561 6.1561 6.8296 6.8296 7.2398 7.2398 8.0119 8.0119 8.6590 8.6590 8.7851 8.7851 9.2419 9.2419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1683 0.0344 ( 5558 PWs) bands (ev): -20.4976 -20.4976 -20.4860 -20.4860 -7.2386 -7.2386 -7.1855 -7.1855 -5.4267 -5.4267 -5.3203 -5.3203 -5.1852 -5.1852 -5.1254 -5.1254 -3.1939 -3.1939 -2.7617 -2.7617 -0.2478 -0.2478 0.2259 0.2259 3.8313 3.8313 4.2074 4.2074 4.6827 4.6827 5.2497 5.2497 5.4852 5.4852 5.8250 5.8250 6.5371 6.5371 6.9173 6.9173 8.1087 8.1087 8.4919 8.4919 8.9573 8.9573 9.4431 9.4432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1683-0.1228 ( 5561 PWs) bands (ev): -20.4973 -20.4973 -20.4863 -20.4863 -7.2353 -7.2353 -7.1883 -7.1883 -5.4235 -5.4235 -5.3160 -5.3160 -5.1855 -5.1855 -5.1363 -5.1363 -3.1647 -3.1647 -2.8032 -2.8032 -0.1550 -0.1550 0.1751 0.1751 3.8469 3.8469 4.0763 4.0763 4.5452 4.5452 4.9455 4.9455 5.8403 5.8403 6.1371 6.1371 6.7476 6.7476 6.9213 6.9213 7.9420 7.9420 8.3759 8.3759 8.8783 8.8783 9.0477 9.0477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1683 0.1916 ( 5568 PWs) bands (ev): -20.4972 -20.4972 -20.4865 -20.4865 -7.2240 -7.2240 -7.1997 -7.1997 -5.3999 -5.3999 -5.3406 -5.3406 -5.1775 -5.1775 -5.1499 -5.1499 -3.0437 -3.0437 -2.9253 -2.9253 -0.1455 -0.1455 0.1731 0.1731 3.9193 3.9193 4.1503 4.1503 4.2836 4.2836 5.0415 5.0415 5.8138 5.8138 6.1648 6.1648 6.6277 6.6277 7.0867 7.0867 8.1384 8.1384 8.2811 8.2811 8.9022 8.9022 9.1641 9.1641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3366 0.0688 ( 5542 PWs) bands (ev): -20.4956 -20.4956 -20.4843 -20.4843 -7.2377 -7.2377 -7.2226 -7.2226 -5.4771 -5.4771 -5.3743 -5.3743 -5.1926 -5.1926 -5.1226 -5.1226 -2.8949 -2.8949 -2.7885 -2.7885 -0.2799 -0.2799 -0.0084 -0.0084 3.9100 3.9100 4.2270 4.2270 4.4819 4.4819 5.1662 5.1662 5.4171 5.4171 5.9133 5.9133 6.1771 6.1771 6.9960 6.9960 8.3069 8.3069 8.6929 8.6929 8.8443 8.8443 9.3635 9.3635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3366-0.0883 ( 5546 PWs) bands (ev): -20.4954 -20.4954 -20.4845 -20.4845 -7.2416 -7.2416 -7.2179 -7.2179 -5.4478 -5.4478 -5.4074 -5.4074 -5.1970 -5.1970 -5.1182 -5.1182 -2.8888 -2.8888 -2.7951 -2.7951 -0.2332 -0.2332 -0.0312 -0.0312 4.0587 4.0587 4.1510 4.1510 4.2926 4.2926 4.6695 4.6695 5.9195 5.9195 6.0680 6.0680 6.3964 6.3964 6.9262 6.9262 8.3226 8.3226 8.4553 8.4553 8.7523 8.7523 9.5832 9.5832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3366 0.2260 ( 5537 PWs) bands (ev): -20.4953 -20.4953 -20.4846 -20.4846 -7.2370 -7.2370 -7.2226 -7.2226 -5.4711 -5.4711 -5.3787 -5.3787 -5.1879 -5.1879 -5.1325 -5.1325 -2.9125 -2.9125 -2.7709 -2.7709 -0.2372 -0.2372 -0.0219 -0.0219 3.9209 3.9209 4.0649 4.0649 4.3418 4.3418 4.8753 4.8753 5.9174 5.9174 6.0827 6.0827 6.3971 6.3971 6.9711 6.9711 8.3691 8.3691 8.5331 8.5331 8.8379 8.8379 9.3830 9.3830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.1572 ( 5567 PWs) bands (ev): -20.4857 -20.4857 -20.4793 -20.4793 -7.2468 -7.2468 -7.2221 -7.2221 -5.4080 -5.4080 -5.3529 -5.3529 -5.2120 -5.2120 -5.1810 -5.1810 -2.6294 -2.6294 -2.3877 -2.3877 -0.6919 -0.6919 -0.5487 -0.5487 3.3556 3.3556 4.3159 4.3159 4.9735 4.9735 5.1055 5.1055 5.3065 5.3065 5.4388 5.4388 6.2113 6.2113 6.5507 6.5507 7.9208 7.9208 8.1294 8.1294 8.6800 8.6800 9.6204 9.6207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1683 0.0344 ( 5575 PWs) bands (ev): -20.4848 -20.4848 -20.4780 -20.4780 -7.2527 -7.2527 -7.2242 -7.2242 -5.3932 -5.3932 -5.3352 -5.3352 -5.2653 -5.2653 -5.2021 -5.2021 -2.6147 -2.6147 -2.2897 -2.2897 -0.7731 -0.7731 -0.5837 -0.5837 3.3138 3.3138 3.9931 3.9931 4.5596 4.5596 5.1261 5.1261 5.4249 5.4249 5.8096 5.8096 6.1781 6.1781 6.4785 6.4785 7.9471 7.9471 8.2536 8.2536 9.2148 9.2148 9.6940 9.6940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1683-0.1228 ( 5563 PWs) bands (ev): -20.4846 -20.4846 -20.4782 -20.4782 -7.2511 -7.2511 -7.2260 -7.2260 -5.3926 -5.3926 -5.3420 -5.3420 -5.2560 -5.2560 -5.2043 -5.2043 -2.5715 -2.5715 -2.3475 -2.3475 -0.7659 -0.7659 -0.5766 -0.5766 3.5042 3.5042 3.7845 3.7845 4.7635 4.7635 5.0460 5.0460 5.3126 5.3126 5.5626 5.5626 6.1377 6.1377 6.6640 6.6640 7.8674 7.8674 8.3237 8.3237 9.4035 9.4036 9.7859 9.7859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1683 0.1916 ( 5569 PWs) bands (ev): -20.4845 -20.4845 -20.4783 -20.4783 -7.2460 -7.2460 -7.2316 -7.2316 -5.3933 -5.3933 -5.3496 -5.3496 -5.2415 -5.2415 -5.2090 -5.2090 -2.5289 -2.5289 -2.3931 -2.3931 -0.7632 -0.7632 -0.5813 -0.5813 3.4432 3.4432 3.8780 3.8780 4.7904 4.7904 4.9434 4.9434 5.3114 5.3114 5.5765 5.5765 6.1592 6.1592 6.5979 6.5979 8.0262 8.0262 8.6812 8.6812 9.3343 9.3343 9.7107 9.7107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3366 0.0688 ( 5561 PWs) bands (ev): -20.4829 -20.4829 -20.4764 -20.4764 -7.2522 -7.2522 -7.2411 -7.2411 -5.4113 -5.4113 -5.3238 -5.3238 -5.2924 -5.2924 -5.2139 -5.2139 -2.4866 -2.4866 -2.2838 -2.2838 -0.8889 -0.8889 -0.6532 -0.6532 3.3182 3.3182 3.9295 3.9295 4.3555 4.3555 4.8589 4.8589 5.1429 5.1429 5.7029 5.7029 6.1316 6.1316 6.3652 6.3652 8.6693 8.6693 8.9984 8.9984 9.5347 9.5347 10.1442 10.1443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3366-0.0883 ( 5563 PWs) bands (ev): -20.4828 -20.4828 -20.4764 -20.4764 -7.2541 -7.2541 -7.2390 -7.2390 -5.3959 -5.3959 -5.3432 -5.3432 -5.2899 -5.2899 -5.2136 -5.2136 -2.4900 -2.4900 -2.2901 -2.2901 -0.8635 -0.8635 -0.6539 -0.6539 3.3378 3.3378 3.8996 3.8996 4.4696 4.4696 4.6292 4.6292 5.1150 5.1150 5.7031 5.7031 6.1062 6.1062 6.4858 6.4858 8.6905 8.6905 8.9248 8.9248 9.7839 9.7839 10.3610 10.3610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3366 0.2260 ( 5567 PWs) bands (ev): -20.4827 -20.4827 -20.4765 -20.4765 -7.2516 -7.2516 -7.2417 -7.2417 -5.4053 -5.4053 -5.3429 -5.3429 -5.2730 -5.2730 -5.2206 -5.2206 -2.4864 -2.4864 -2.2918 -2.2918 -0.8691 -0.8691 -0.6515 -0.6515 3.2314 3.2314 3.9652 3.9652 4.5141 4.5141 4.6708 4.6708 5.1495 5.1495 5.6646 5.6646 6.1149 6.1149 6.4902 6.4902 8.6049 8.6049 9.2116 9.2116 9.8325 9.8325 9.9572 9.9572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6813 ev ! total energy = -205.55615480 Ry Harris-Foulkes estimate = -205.55615478 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.36261984 Ry hartree contribution = 17.23651264 Ry xc contribution = -89.71696268 Ry ewald contribution = -131.71299622 Ry smearing contrib. (-TS) = -0.00008870 Ry convergence has been achieved in 11 iterations Writing output data file BaSb2.save init_run : 14.01s CPU 23.85s WALL ( 1 calls) electrons : 177.90s CPU 181.17s WALL ( 1 calls) Called by init_run: wfcinit : 3.80s CPU 5.07s WALL ( 1 calls) potinit : 0.83s CPU 1.86s WALL ( 1 calls) Called by electrons: c_bands : 150.07s CPU 151.11s WALL ( 12 calls) sum_band : 21.87s CPU 22.34s WALL ( 12 calls) v_of_rho : 0.56s CPU 1.13s WALL ( 12 calls) v_h : 0.05s CPU 0.05s WALL ( 12 calls) v_xc : 0.50s CPU 0.73s WALL ( 12 calls) newd : 5.85s CPU 6.02s WALL ( 12 calls) mix_rho : 0.22s CPU 1.27s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.63s WALL ( 1150 calls) cegterg : 140.51s CPU 141.36s WALL ( 552 calls) Called by sum_band: sum_band:bec : 3.02s CPU 3.19s WALL ( 552 calls) addusdens : 2.15s CPU 2.14s WALL ( 12 calls) Called by *egterg: h_psi : 80.28s CPU 82.38s WALL ( 2534 calls) s_psi : 12.59s CPU 12.69s WALL ( 2534 calls) g_psi : 0.12s CPU 0.15s WALL ( 1936 calls) cdiaghg : 28.43s CPU 28.07s WALL ( 2442 calls) cegterg:over : 9.80s CPU 9.22s WALL ( 1936 calls) cegterg:upda : 1.78s CPU 2.46s WALL ( 1936 calls) cegterg:last : 0.79s CPU 1.00s WALL ( 552 calls) Called by h_psi: h_psi:vloc : 58.04s CPU 59.19s WALL ( 2534 calls) h_psi:vnl : 22.13s CPU 22.97s WALL ( 2534 calls) add_vuspsi : 8.81s CPU 9.64s WALL ( 2534 calls) General routines calbec : 17.99s CPU 17.89s WALL ( 3086 calls) fft : 0.82s CPU 1.62s WALL ( 366 calls) ffts : 0.05s CPU 0.23s WALL ( 96 calls) fftw : 66.48s CPU 66.62s WALL ( 339848 calls) interpolate : 0.13s CPU 0.32s WALL ( 96 calls) Parallel routines fft_scatter : 44.75s CPU 45.42s WALL ( 340310 calls) PWSCF : 3m22.58s CPU 4m 1.57s WALL This run was terminated on: 18:30:28 25May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=