Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:49 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 28 8 2476 1355 214 Max 43 29 9 2486 1373 221 Sum 1543 1041 303 89383 49185 7813 bravais-lattice index = 14 lattice parameter (alat) = 7.8934 a.u. unit-cell volume = 1166.4040 (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 = 46.0000 Ry charge density cutoff = 274.0000 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)= 7.893385 celldm(2)= 1.136222 celldm(3)= 2.152567 celldm(4)= 0.244284 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 1.136222 0.000000 ) a(3) = ( 0.000000 0.525838 2.087352 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.880110 -0.221714 ) b(3) = ( 0.000000 0.000000 0.479076 ) PseudoPot. # 1 for Sb read from file: /users/gautes/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 PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Sb 5.00 121.76000 Sb( 1.00) Ca 10.00 40.07800 Ca( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1596919), wk = 0.0185185 k( 3) = ( 0.0000000 0.1466849 -0.0369523), wk = 0.0185185 k( 4) = ( 0.0000000 0.1466849 0.1227396), wk = 0.0185185 k( 5) = ( 0.0000000 0.1466849 -0.1966442), wk = 0.0185185 k( 6) = ( 0.0000000 0.2933699 -0.0739046), wk = 0.0185185 k( 7) = ( 0.0000000 0.2933699 0.0857873), wk = 0.0185185 k( 8) = ( 0.0000000 0.2933699 -0.2335965), wk = 0.0185185 k( 9) = ( 0.0000000 -0.4400548 0.1108569), wk = 0.0092593 k( 10) = ( 0.0000000 -0.4400548 0.2705488), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0000000 0.1596919), wk = 0.0185185 k( 13) = ( 0.1666667 0.1466849 -0.0369523), wk = 0.0185185 k( 14) = ( 0.1666667 0.1466849 0.1227396), wk = 0.0185185 k( 15) = ( 0.1666667 0.1466849 -0.1966442), wk = 0.0185185 k( 16) = ( 0.1666667 0.2933699 -0.0739046), wk = 0.0185185 k( 17) = ( 0.1666667 0.2933699 0.0857873), wk = 0.0185185 k( 18) = ( 0.1666667 0.2933699 -0.2335965), wk = 0.0185185 k( 19) = ( 0.1666667 -0.4400548 0.1108569), wk = 0.0185185 k( 20) = ( 0.1666667 -0.4400548 0.2705488), wk = 0.0185185 k( 21) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 -0.0000000 0.1596919), wk = 0.0185185 k( 23) = ( 0.3333333 0.1466849 -0.0369523), wk = 0.0185185 k( 24) = ( 0.3333333 0.1466849 0.1227396), wk = 0.0185185 k( 25) = ( 0.3333333 0.1466849 -0.1966442), wk = 0.0185185 k( 26) = ( 0.3333333 0.2933699 -0.0739046), wk = 0.0185185 k( 27) = ( 0.3333333 0.2933699 0.0857873), wk = 0.0185185 k( 28) = ( 0.3333333 0.2933699 -0.2335965), wk = 0.0185185 k( 29) = ( 0.3333333 -0.4400548 0.1108569), wk = 0.0185185 k( 30) = ( 0.3333333 -0.4400548 0.2705488), wk = 0.0185185 k( 31) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 0.0000000 0.1596919), wk = 0.0185185 k( 33) = ( -0.5000000 0.1466849 -0.0369523), wk = 0.0185185 k( 34) = ( -0.5000000 0.1466849 0.1227396), wk = 0.0185185 k( 35) = ( -0.5000000 0.1466849 -0.1966442), wk = 0.0185185 k( 36) = ( -0.5000000 0.2933699 -0.0739046), wk = 0.0185185 k( 37) = ( -0.5000000 0.2933699 0.0857873), wk = 0.0185185 k( 38) = ( -0.5000000 0.2933699 -0.2335965), wk = 0.0185185 k( 39) = ( -0.5000000 -0.4400548 0.1108569), wk = 0.0092593 k( 40) = ( -0.5000000 -0.4400548 0.2705488), wk = 0.0185185 k( 41) = ( 0.1666667 -0.0000000 -0.1596919), wk = 0.0185185 k( 42) = ( 0.1666667 -0.1466849 0.0369523), wk = 0.0185185 k( 43) = ( 0.1666667 -0.1466849 -0.1227396), wk = 0.0185185 k( 44) = ( 0.1666667 -0.1466849 0.1966442), wk = 0.0185185 k( 45) = ( 0.1666667 -0.2933699 0.0739046), wk = 0.0185185 k( 46) = ( 0.1666667 -0.2933699 -0.0857873), wk = 0.0185185 k( 47) = ( 0.1666667 -0.2933699 0.2335965), wk = 0.0185185 k( 48) = ( 0.1666667 0.4400548 -0.2705488), wk = 0.0185185 k( 49) = ( 0.3333333 -0.0000000 -0.1596919), wk = 0.0185185 k( 50) = ( 0.3333333 -0.1466849 0.0369523), wk = 0.0185185 k( 51) = ( 0.3333333 -0.1466849 -0.1227396), wk = 0.0185185 k( 52) = ( 0.3333333 -0.1466849 0.1966442), wk = 0.0185185 k( 53) = ( 0.3333333 -0.2933699 0.0739046), wk = 0.0185185 k( 54) = ( 0.3333333 -0.2933699 -0.0857873), wk = 0.0185185 k( 55) = ( 0.3333333 -0.2933699 0.2335965), wk = 0.0185185 k( 56) = ( 0.3333333 0.4400548 -0.2705488), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 15) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 18) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0185185 k( 23) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 31) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 33) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 34) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 36) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 37) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 39) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 41) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0185185 k( 42) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 43) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 44) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 45) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0185185 k( 46) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 48) = ( 0.1666667 0.5000000 -0.3333333), wk = 0.0185185 k( 49) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0185185 k( 50) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 51) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 53) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 54) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185 k( 55) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 56) = ( 0.3333333 0.5000000 -0.3333333), wk = 0.0185185 Dense grid: 89383 G-vectors FFT dimensions: ( 45, 48, 90) Smooth grid: 49185 G-vectors FFT dimensions: ( 36, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 356, 48) NL pseudopotentials 0.55 Mb ( 178, 204) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2485) G-vector shells 0.02 Mb ( 2268) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 356, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.30 Mb ( 204, 2, 48) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 39.98795, renormalised to 40.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 45.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 7.6 total cpu time spent up to now is 27.5 secs total energy = -230.05970912 Ry Harris-Foulkes estimate = -230.07988987 Ry estimated scf accuracy < 0.04783879 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 5.6 total cpu time spent up to now is 37.5 secs total energy = -230.06721747 Ry Harris-Foulkes estimate = -230.07567528 Ry estimated scf accuracy < 0.01616881 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-05, avg # of iterations = 6.9 total cpu time spent up to now is 47.9 secs total energy = -230.06948971 Ry Harris-Foulkes estimate = -230.07307355 Ry estimated scf accuracy < 0.00705321 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 5.9 total cpu time spent up to now is 57.9 secs total energy = -230.07138179 Ry Harris-Foulkes estimate = -230.07262580 Ry estimated scf accuracy < 0.00357390 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-06, avg # of iterations = 2.4 total cpu time spent up to now is 64.9 secs total energy = -230.07196885 Ry Harris-Foulkes estimate = -230.07197847 Ry estimated scf accuracy < 0.00002842 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-08, avg # of iterations = 5.0 total cpu time spent up to now is 76.9 secs total energy = -230.07203317 Ry Harris-Foulkes estimate = -230.07203820 Ry estimated scf accuracy < 0.00001566 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 2.2 total cpu time spent up to now is 83.4 secs total energy = -230.07203424 Ry Harris-Foulkes estimate = -230.07203480 Ry estimated scf accuracy < 0.00000141 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 4.9 total cpu time spent up to now is 93.4 secs total energy = -230.07203519 Ry Harris-Foulkes estimate = -230.07203531 Ry estimated scf accuracy < 0.00000048 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 1.6 total cpu time spent up to now is 99.5 secs total energy = -230.07203518 Ry Harris-Foulkes estimate = -230.07203522 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 3.9 total cpu time spent up to now is 108.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6175 PWs) bands (ev): -33.9575 -33.9575 -33.9562 -33.9562 -15.2386 -15.2386 -15.2284 -15.2284 -14.8827 -14.8827 -14.8694 -14.8694 -14.8337 -14.8337 -14.8273 -14.8273 -4.2755 -4.2755 -3.4433 -3.4433 -0.8103 -0.8103 1.1130 1.1130 3.9218 3.9218 4.1723 4.1723 4.7869 4.7869 5.0451 5.0451 5.0482 5.0482 5.4995 5.4995 6.7735 6.7735 7.6207 7.6207 7.9511 7.9511 8.7106 8.7106 8.8452 8.8452 9.2483 9.2483 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 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1597 ( 6156 PWs) bands (ev): -33.9574 -33.9574 -33.9562 -33.9562 -15.2373 -15.2373 -15.2296 -15.2296 -14.8808 -14.8808 -14.8711 -14.8711 -14.8331 -14.8331 -14.8281 -14.8281 -4.1426 -4.1426 -3.6741 -3.6741 -0.5053 -0.5053 1.0114 1.0114 3.3249 3.3249 3.9271 3.9271 4.9216 4.9216 5.0416 5.0416 5.3271 5.3271 6.1324 6.1324 6.8624 6.8624 7.2090 7.2090 8.0864 8.0864 8.6649 8.6649 9.0224 9.0224 9.2920 9.2920 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 0.1467-0.0370 ( 6163 PWs) bands (ev): -33.9574 -33.9574 -33.9561 -33.9561 -15.2392 -15.2392 -15.2300 -15.2300 -14.8837 -14.8837 -14.8719 -14.8719 -14.8340 -14.8340 -14.8276 -14.8276 -4.1312 -4.1312 -3.4036 -3.4036 -0.7115 -0.7115 0.4363 0.4363 3.7561 3.7561 4.4061 4.4061 4.6396 4.6396 5.0339 5.0339 5.3915 5.3915 5.6149 5.6149 6.8832 6.8832 7.0452 7.0452 8.1004 8.1004 8.4601 8.4601 8.8536 8.8536 9.5337 9.5337 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 0.1467 0.1227 ( 6160 PWs) bands (ev): -33.9574 -33.9574 -33.9561 -33.9561 -15.2386 -15.2386 -15.2306 -15.2306 -14.8828 -14.8828 -14.8729 -14.8729 -14.8335 -14.8335 -14.8281 -14.8281 -4.0691 -4.0691 -3.5058 -3.5058 -0.6195 -0.6195 0.4338 0.4338 3.5593 3.5593 4.3520 4.3520 4.7349 4.7349 5.0458 5.0458 5.4619 5.4619 5.7328 5.7328 6.3929 6.3929 7.5588 7.5588 8.1508 8.1508 8.5511 8.5511 8.8040 8.8040 9.3679 9.3679 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 0.5835 0.5835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1467-0.1966 ( 6150 PWs) bands (ev): -33.9573 -33.9573 -33.9561 -33.9561 -15.2379 -15.2379 -15.2312 -15.2312 -14.8818 -14.8818 -14.8737 -14.8737 -14.8334 -14.8334 -14.8284 -14.8284 -3.9415 -3.9415 -3.6922 -3.6922 -0.3361 -0.3361 0.2945 0.2945 3.0695 3.0695 4.4203 4.4203 4.7241 4.7241 5.2192 5.2192 5.2731 5.2731 6.2503 6.2503 6.7810 6.7810 7.1342 7.1342 7.9781 7.9781 8.7195 8.7196 9.0053 9.0053 9.4489 9.4489 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 0.2934-0.0739 ( 6149 PWs) bands (ev): -33.9571 -33.9571 -33.9559 -33.9559 -15.2405 -15.2405 -15.2333 -15.2333 -14.8859 -14.8859 -14.8773 -14.8773 -14.8341 -14.8341 -14.8280 -14.8280 -3.7691 -3.7691 -3.3080 -3.3080 -0.8718 -0.8718 -0.2196 -0.2196 3.2042 3.2042 3.7858 3.7858 5.0964 5.0964 5.4922 5.4922 5.7155 5.7155 6.1603 6.1603 6.5347 6.5347 6.9901 6.9901 7.9869 7.9869 8.1411 8.1411 8.6368 8.6368 9.0254 9.0254 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 0.2934 0.0858 ( 6156 PWs) bands (ev): -33.9571 -33.9571 -33.9559 -33.9559 -15.2405 -15.2405 -15.2334 -15.2334 -14.8859 -14.8859 -14.8774 -14.8774 -14.8339 -14.8339 -14.8282 -14.8282 -3.8046 -3.8046 -3.2335 -3.2335 -1.0256 -1.0256 -0.1606 -0.1606 3.4210 3.4210 4.2033 4.2033 4.8369 4.8369 5.2295 5.2295 5.5825 5.5825 5.8656 5.8656 6.3067 6.3067 7.5937 7.5937 7.8256 7.8257 8.0905 8.0905 8.7628 8.7628 9.1146 9.1146 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 0.0977 0.0977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2934-0.2336 ( 6155 PWs) bands (ev): -33.9571 -33.9571 -33.9559 -33.9559 -15.2398 -15.2398 -15.2340 -15.2340 -14.8849 -14.8849 -14.8783 -14.8783 -14.8337 -14.8337 -14.8286 -14.8286 -3.6167 -3.6167 -3.4996 -3.4996 -0.8324 -0.8324 -0.1671 -0.1671 2.9988 2.9988 4.0060 4.0060 5.0890 5.0890 5.3092 5.3092 5.6006 5.6006 5.9941 5.9941 6.6193 6.6193 7.5761 7.5761 7.9396 7.9396 8.3120 8.3120 8.6919 8.6919 9.0661 9.0661 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 0.2818 0.2818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4401 0.1109 ( 6156 PWs) bands (ev): -33.9570 -33.9570 -33.9558 -33.9558 -15.2411 -15.2411 -15.2351 -15.2351 -14.8870 -14.8870 -14.8802 -14.8802 -14.8340 -14.8340 -14.8282 -14.8282 -3.5297 -3.5297 -3.2314 -3.2314 -1.3348 -1.3348 -0.1447 -0.1447 2.9483 2.9483 3.5289 3.5289 5.1614 5.1614 5.7243 5.7243 5.8548 5.8548 6.1421 6.1421 6.5988 6.5988 7.6803 7.6803 7.8926 7.8926 8.0163 8.0163 8.2221 8.2221 8.3158 8.3158 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4401 0.2705 ( 6163 PWs) bands (ev): -33.9570 -33.9570 -33.9558 -33.9558 -15.2412 -15.2412 -15.2351 -15.2351 -14.8871 -14.8871 -14.8802 -14.8802 -14.8339 -14.8339 -14.8283 -14.8283 -3.6043 -3.6043 -3.0974 -3.0974 -1.4557 -1.4557 -0.1512 -0.1512 3.0258 3.0258 4.2486 4.2486 4.7041 4.7041 5.1471 5.1471 5.7383 5.7383 6.0726 6.0726 7.0534 7.0534 7.3721 7.3721 7.6462 7.6462 8.1457 8.1457 8.3429 8.3429 8.6284 8.6285 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 6147 PWs) bands (ev): -33.9569 -33.9569 -33.9557 -33.9557 -15.2397 -15.2397 -15.2310 -15.2310 -14.8806 -14.8806 -14.8688 -14.8688 -14.8408 -14.8408 -14.8356 -14.8356 -4.0419 -4.0419 -3.2305 -3.2305 -0.7723 -0.7723 0.5253 0.5253 3.4318 3.4318 4.1492 4.1492 4.8497 4.8497 4.9865 4.9865 5.0823 5.0823 5.4283 5.4283 6.3598 6.3598 7.1456 7.1456 8.3784 8.3784 8.8230 8.8230 8.9953 8.9953 9.3139 9.3139 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 0.1597 ( 6142 PWs) bands (ev): -33.9568 -33.9568 -33.9558 -33.9558 -15.2386 -15.2386 -15.2320 -15.2320 -14.8791 -14.8791 -14.8704 -14.8704 -14.8402 -14.8402 -14.8362 -14.8362 -3.9128 -3.9128 -3.4535 -3.4535 -0.5308 -0.5308 0.5014 0.5014 3.2718 3.2718 4.0279 4.0279 4.2228 4.2228 4.8940 4.8940 5.1447 5.1447 6.2098 6.2098 6.8550 6.8550 7.1750 7.1750 8.1582 8.1582 8.5756 8.5756 9.0757 9.0757 9.3389 9.3390 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 0.1467-0.0370 ( 6149 PWs) bands (ev): -33.9568 -33.9568 -33.9557 -33.9557 -15.2403 -15.2403 -15.2324 -15.2324 -14.8816 -14.8816 -14.8713 -14.8713 -14.8411 -14.8411 -14.8358 -14.8358 -3.9012 -3.9012 -3.1931 -3.1931 -0.6945 -0.6945 0.1607 0.1607 3.3662 3.3662 3.8018 3.8018 4.4043 4.4043 4.7888 4.7888 5.6197 5.6197 5.9207 5.9207 6.5415 6.5415 6.8179 6.8179 8.0581 8.0581 8.2785 8.2785 9.2286 9.2286 9.4442 9.4442 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 0.1467 0.1227 ( 6143 PWs) bands (ev): -33.9567 -33.9567 -33.9557 -33.9557 -15.2398 -15.2398 -15.2329 -15.2329 -14.8809 -14.8809 -14.8721 -14.8721 -14.8407 -14.8407 -14.8362 -14.8362 -3.8419 -3.8419 -3.2903 -3.2903 -0.6211 -0.6211 0.1614 0.1614 3.4324 3.4324 3.7076 3.7076 4.3524 4.3524 4.5997 4.5997 5.8125 5.8125 6.0144 6.0144 6.3578 6.3578 6.9843 6.9843 8.1556 8.1556 8.2849 8.2849 9.1867 9.1867 9.3733 9.3733 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 0.1467-0.1966 ( 6148 PWs) bands (ev): -33.9567 -33.9567 -33.9557 -33.9557 -15.2392 -15.2392 -15.2335 -15.2335 -14.8800 -14.8800 -14.8729 -14.8729 -14.8406 -14.8406 -14.8364 -14.8364 -3.7157 -3.7157 -3.4739 -3.4739 -0.4067 -0.4067 0.0922 0.0922 3.2484 3.2484 3.6030 3.6030 4.0781 4.0781 4.6885 4.6885 5.9503 5.9503 6.3156 6.3156 6.5056 6.5056 7.2333 7.2333 8.0918 8.0918 8.2860 8.2860 8.9754 8.9754 9.2502 9.2502 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 0.2934-0.0739 ( 6151 PWs) bands (ev): -33.9565 -33.9565 -33.9555 -33.9555 -15.2416 -15.2416 -15.2354 -15.2354 -14.8838 -14.8838 -14.8764 -14.8764 -14.8413 -14.8413 -14.8360 -14.8360 -3.5509 -3.5509 -3.1011 -3.1011 -0.8267 -0.8267 -0.3227 -0.3227 3.3473 3.3473 3.7110 3.7110 3.8732 3.8732 4.4300 4.4300 5.8499 5.8499 6.0564 6.0564 6.2832 6.2832 6.8129 6.8129 8.0788 8.0788 8.2677 8.2677 9.0425 9.0425 9.9357 9.9359 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 0.2934 0.0858 ( 6154 PWs) bands (ev): -33.9566 -33.9566 -33.9555 -33.9555 -15.2415 -15.2415 -15.2355 -15.2355 -14.8838 -14.8838 -14.8764 -14.8764 -14.8411 -14.8411 -14.8362 -14.8362 -3.5883 -3.5883 -3.0243 -3.0243 -0.9608 -0.9608 -0.2805 -0.2805 3.3756 3.3756 3.8321 3.8321 4.0875 4.0875 4.7713 4.7713 5.3024 5.3024 5.6454 5.6454 6.0780 6.0780 7.0425 7.0425 8.0663 8.0663 8.3902 8.3902 9.2115 9.2115 9.9737 9.9738 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 0.2934-0.2336 ( 6157 PWs) bands (ev): -33.9565 -33.9565 -33.9555 -33.9555 -15.2410 -15.2410 -15.2360 -15.2360 -14.8830 -14.8830 -14.8772 -14.8772 -14.8409 -14.8409 -14.8365 -14.8365 -3.4070 -3.4070 -3.2826 -3.2826 -0.7880 -0.7880 -0.2881 -0.2881 3.2122 3.2122 3.7002 3.7002 4.1073 4.1073 4.3337 4.3337 5.4262 5.4262 6.1141 6.1141 6.3975 6.3975 7.2406 7.2406 8.1617 8.1617 8.4330 8.4330 8.8643 8.8643 9.6428 9.6429 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 = 0.1667-0.4401 0.1109 ( 6154 PWs) bands (ev): -33.9564 -33.9564 -33.9554 -33.9554 -15.2422 -15.2422 -15.2370 -15.2370 -14.8849 -14.8849 -14.8791 -14.8791 -14.8413 -14.8413 -14.8361 -14.8361 -3.3252 -3.3252 -3.0214 -3.0214 -1.2348 -1.2348 -0.2743 -0.2743 3.1800 3.1800 3.7083 3.7083 4.0647 4.0647 4.1877 4.1877 5.5783 5.5783 5.8605 5.8605 6.4202 6.4202 6.5604 6.5604 8.3924 8.3924 8.5190 8.5190 9.4096 9.4097 9.6364 9.6364 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 = 0.1667-0.4401 0.2705 ( 6167 PWs) bands (ev): -33.9564 -33.9564 -33.9554 -33.9554 -15.2422 -15.2422 -15.2370 -15.2370 -14.8851 -14.8851 -14.8791 -14.8791 -14.8411 -14.8411 -14.8362 -14.8362 -3.3986 -3.3986 -2.8887 -2.8887 -1.3443 -1.3443 -0.2818 -0.2818 3.1660 3.1660 3.9494 3.9494 4.2256 4.2256 4.6214 4.6214 5.0631 5.0631 5.4220 5.4220 5.9481 5.9481 6.9817 6.9817 8.2870 8.2870 8.9585 8.9585 9.2474 9.2474 9.6938 9.6939 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 ( 6159 PWs) bands (ev): -33.9556 -33.9556 -33.9550 -33.9550 -15.2420 -15.2420 -15.2371 -15.2371 -14.8767 -14.8767 -14.8694 -14.8694 -14.8534 -14.8534 -14.8510 -14.8510 -3.3551 -3.3551 -2.6138 -2.6138 -1.0513 -1.0513 -0.7230 -0.7230 2.5765 2.5765 4.1945 4.1945 4.7961 4.7961 5.2078 5.2078 5.3644 5.3644 5.7859 5.7859 6.2033 6.2033 6.6595 6.6595 7.8101 7.8101 8.0610 8.0610 8.3359 8.3359 8.9898 8.9901 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 0.1597 ( 6146 PWs) bands (ev): -33.9556 -33.9556 -33.9550 -33.9550 -15.2414 -15.2414 -15.2376 -15.2376 -14.8760 -14.8760 -14.8705 -14.8705 -14.8528 -14.8528 -14.8510 -14.8510 -3.2367 -3.2367 -2.8134 -2.8134 -0.9537 -0.9537 -0.7341 -0.7341 2.8965 2.8965 4.0379 4.0379 4.6927 4.6927 4.8881 4.8881 5.3302 5.3302 5.4930 5.4930 6.4255 6.4255 6.5304 6.5304 7.9144 7.9144 8.1804 8.1804 8.2829 8.2829 9.1215 9.1215 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 0.1467-0.0370 ( 6149 PWs) bands (ev): -33.9555 -33.9555 -33.9549 -33.9549 -15.2426 -15.2426 -15.2381 -15.2381 -14.8775 -14.8775 -14.8713 -14.8713 -14.8539 -14.8539 -14.8512 -14.8512 -3.2269 -3.2269 -2.5844 -2.5844 -1.0029 -1.0029 -0.7604 -0.7604 2.7278 2.7278 3.5573 3.5573 4.2395 4.2395 4.8658 4.8658 5.3978 5.3978 5.7301 5.7301 6.2690 6.2690 6.5676 6.5676 7.6229 7.6229 7.8210 7.8210 9.1872 9.1873 9.5447 9.5448 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 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1467 0.1227 ( 6150 PWs) bands (ev): -33.9555 -33.9555 -33.9549 -33.9549 -15.2423 -15.2423 -15.2384 -15.2384 -14.8772 -14.8772 -14.8717 -14.8717 -14.8536 -14.8536 -14.8514 -14.8514 -3.1749 -3.1749 -2.6674 -2.6674 -0.9698 -0.9698 -0.7657 -0.7657 2.8286 2.8286 3.4931 3.4931 4.4038 4.4038 4.8807 4.8807 5.0589 5.0589 5.6979 5.6979 6.1642 6.1642 6.6170 6.6170 7.6959 7.6959 8.0581 8.0581 9.0242 9.0243 9.4373 9.4373 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1467-0.1966 ( 6140 PWs) bands (ev): -33.9555 -33.9555 -33.9549 -33.9549 -15.2420 -15.2420 -15.2387 -15.2387 -14.8768 -14.8768 -14.8723 -14.8723 -14.8534 -14.8534 -14.8513 -14.8513 -3.0537 -3.0537 -2.8405 -2.8405 -0.9031 -0.9031 -0.7649 -0.7649 3.1810 3.1810 3.2788 3.2788 4.0733 4.0733 4.9017 4.9017 5.2272 5.2272 5.5282 5.5282 6.0541 6.0541 6.5624 6.5624 7.6552 7.6552 8.6730 8.6730 9.1450 9.1450 9.7047 9.7048 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2934-0.0739 ( 6139 PWs) bands (ev): -33.9553 -33.9553 -33.9547 -33.9547 -15.2438 -15.2438 -15.2403 -15.2403 -14.8796 -14.8796 -14.8754 -14.8754 -14.8544 -14.8544 -14.8513 -14.8513 -2.9162 -2.9162 -2.5071 -2.5071 -0.9529 -0.9529 -0.8993 -0.8993 2.7357 2.7357 3.1660 3.1660 4.0537 4.0537 4.1960 4.1960 4.6580 4.6580 5.2126 5.2126 5.8639 5.8639 6.3907 6.3907 8.2484 8.2484 8.9306 8.9306 9.5708 9.5708 9.8850 9.8850 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 0.2934 0.0858 ( 6133 PWs) bands (ev): -33.9553 -33.9553 -33.9547 -33.9547 -15.2438 -15.2438 -15.2403 -15.2403 -14.8797 -14.8797 -14.8753 -14.8753 -14.8542 -14.8542 -14.8515 -14.8515 -2.9563 -2.9563 -2.4283 -2.4283 -1.0032 -1.0032 -0.9103 -0.9103 2.7441 2.7441 3.0940 3.0940 3.9570 3.9570 4.3271 4.3271 4.8769 4.8769 5.3364 5.3364 5.8941 5.8941 6.1574 6.1574 8.0609 8.0609 8.8805 8.8805 9.4632 9.4632 9.9349 9.9349 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 0.2934-0.2336 ( 6128 PWs) bands (ev): -33.9553 -33.9553 -33.9547 -33.9547 -15.2435 -15.2435 -15.2406 -15.2406 -14.8793 -14.8793 -14.8758 -14.8758 -14.8540 -14.8540 -14.8515 -14.8515 -2.7968 -2.7968 -2.6581 -2.6581 -0.9526 -0.9526 -0.8629 -0.8629 2.6152 2.6152 3.3672 3.3672 3.9696 3.9696 4.3506 4.3506 4.6068 4.6068 5.2176 5.2176 5.5918 5.5918 6.5155 6.5155 8.5756 8.5756 8.6878 8.6878 9.5072 9.5072 9.8878 9.8879 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 = 0.3333-0.4401 0.1109 ( 6132 PWs) bands (ev): -33.9552 -33.9552 -33.9546 -33.9546 -15.2445 -15.2445 -15.2415 -15.2415 -14.8809 -14.8809 -14.8777 -14.8777 -14.8543 -14.8543 -14.8512 -14.8512 -2.7302 -2.7302 -2.4284 -2.4284 -1.1489 -1.1489 -0.8468 -0.8468 2.6157 2.6157 3.4426 3.4426 3.7169 3.7169 3.9270 3.9270 4.2572 4.2572 5.1964 5.1964 5.6956 5.6956 6.2647 6.2647 8.5783 8.5783 8.9105 8.9105 9.5030 9.5030 10.0628 10.0628 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 = 0.3333-0.4401 0.2705 ( 6130 PWs) bands (ev): -33.9552 -33.9552 -33.9546 -33.9546 -15.2445 -15.2445 -15.2415 -15.2415 -14.8810 -14.8810 -14.8775 -14.8775 -14.8542 -14.8542 -14.8513 -14.8513 -2.7981 -2.7981 -2.3051 -2.3051 -1.1966 -1.1966 -0.8792 -0.8792 2.6644 2.6644 3.2538 3.2538 3.5693 3.5693 4.0638 4.0638 4.6624 4.6624 5.2852 5.2852 5.5068 5.5068 6.2941 6.2941 8.3460 8.3460 8.6490 8.6490 9.7131 9.7131 10.0923 10.0924 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 ( 6158 PWs) bands (ev): -33.9548 -33.9548 -33.9548 -33.9548 -15.2419 -15.2419 -15.2419 -15.2419 -14.8734 -14.8734 -14.8734 -14.8734 -14.8577 -14.8577 -14.8577 -14.8577 -2.2681 -2.2681 -2.2681 -2.2681 -1.6969 -1.6969 -1.6969 -1.6969 2.9810 2.9810 2.9810 2.9810 5.4578 5.4578 5.4578 5.4578 5.9127 5.9127 5.9127 5.9127 6.4757 6.4757 6.4757 6.4757 7.3404 7.3404 7.3404 7.3404 7.7415 7.7415 7.7415 7.7415 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1597 ( 6146 PWs) bands (ev): -33.9548 -33.9548 -33.9548 -33.9548 -15.2419 -15.2419 -15.2419 -15.2419 -14.8738 -14.8738 -14.8738 -14.8738 -14.8572 -14.8572 -14.8572 -14.8572 -2.1772 -2.1772 -2.1767 -2.1767 -1.8262 -1.8262 -1.8256 -1.8256 3.3934 3.3934 3.3955 3.3955 5.0728 5.0728 5.0993 5.0993 5.6265 5.6265 5.6391 5.6391 5.9053 5.9053 5.9593 5.9593 7.3097 7.3097 7.3245 7.3245 9.0720 9.0720 9.0744 9.0744 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1467-0.0370 ( 6138 PWs) bands (ev): -33.9547 -33.9547 -33.9547 -33.9547 -15.2427 -15.2427 -15.2425 -15.2425 -14.8745 -14.8745 -14.8740 -14.8740 -14.8586 -14.8586 -14.8582 -14.8582 -2.1726 -2.1726 -2.1721 -2.1721 -1.6782 -1.6782 -1.6779 -1.6779 3.0765 3.0765 3.1114 3.1114 4.3953 4.3953 4.4586 4.4586 5.5089 5.5089 5.5603 5.5603 6.1661 6.1661 6.1991 6.1991 8.0808 8.0808 8.1012 8.1012 8.6499 8.6499 8.6731 8.6731 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 0.1467 0.1227 ( 6124 PWs) bands (ev): -33.9547 -33.9547 -33.9547 -33.9547 -15.2427 -15.2427 -15.2425 -15.2425 -14.8747 -14.8747 -14.8742 -14.8742 -14.8583 -14.8583 -14.8580 -14.8580 -2.1340 -2.1340 -2.1328 -2.1328 -1.7313 -1.7313 -1.7308 -1.7308 3.1828 3.1828 3.2078 3.2078 4.4410 4.4410 4.4467 4.4467 5.5412 5.5412 5.5579 5.5579 5.8070 5.8070 5.8713 5.8713 8.1933 8.1933 8.2817 8.2817 8.9153 8.9153 8.9753 8.9753 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 0.1467-0.1966 ( 6138 PWs) bands (ev): -33.9547 -33.9547 -33.9547 -33.9547 -15.2427 -15.2427 -15.2425 -15.2425 -14.8748 -14.8748 -14.8745 -14.8745 -14.8580 -14.8580 -14.8579 -14.8579 -2.0571 -2.0571 -2.0565 -2.0565 -1.8294 -1.8294 -1.8291 -1.8291 3.5387 3.5387 3.5664 3.5664 4.2555 4.2555 4.3109 4.3109 5.0397 5.0397 5.1840 5.1840 5.7748 5.7748 5.7898 5.7898 8.3945 8.3945 8.5097 8.5097 9.3127 9.3127 9.3351 9.3351 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 0.2934-0.0739 ( 6114 PWs) bands (ev): -33.9544 -33.9544 -33.9544 -33.9544 -15.2442 -15.2442 -15.2440 -15.2440 -14.8771 -14.8771 -14.8766 -14.8766 -14.8591 -14.8591 -14.8588 -14.8588 -1.9623 -1.9623 -1.9617 -1.9617 -1.6300 -1.6300 -1.6296 -1.6296 2.9295 2.9295 2.9807 2.9807 3.6890 3.6890 3.7568 3.7568 4.9449 4.9449 4.9661 4.9661 5.7617 5.7617 5.7747 5.7747 8.5883 8.5883 8.6039 8.6039 10.0473 10.0477 10.0583 10.0584 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 0.2934 0.0858 ( 6110 PWs) bands (ev): -33.9544 -33.9544 -33.9544 -33.9544 -15.2442 -15.2442 -15.2440 -15.2440 -14.8771 -14.8771 -14.8765 -14.8765 -14.8592 -14.8592 -14.8588 -14.8588 -1.9842 -1.9842 -1.9833 -1.9833 -1.5976 -1.5976 -1.5974 -1.5974 2.8107 2.8107 2.8449 2.8449 3.6979 3.6979 3.7356 3.7356 5.0952 5.0952 5.1088 5.1088 5.9926 5.9926 6.0201 6.0201 8.2130 8.2130 8.2229 8.2229 9.8058 9.8058 9.8169 9.8169 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 0.2934-0.2336 ( 6118 PWs) bands (ev): -33.9544 -33.9544 -33.9544 -33.9544 -15.2442 -15.2442 -15.2440 -15.2440 -14.8771 -14.8771 -14.8769 -14.8769 -14.8588 -14.8588 -14.8587 -14.8587 -1.9079 -1.9079 -1.9069 -1.9069 -1.6942 -1.6942 -1.6942 -1.6942 2.9109 2.9109 2.9251 2.9251 3.8631 3.8631 3.9014 3.9014 4.9124 4.9124 5.0105 5.0105 5.5935 5.5935 5.6053 5.6053 8.5544 8.5544 8.6174 8.6174 9.9470 9.9470 9.9511 9.9512 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 =-0.5000-0.4401 0.1109 ( 6108 PWs) bands (ev): -33.9543 -33.9543 -33.9543 -33.9543 -15.2449 -15.2449 -15.2449 -15.2449 -14.8785 -14.8785 -14.8785 -14.8785 -14.8589 -14.8589 -14.8589 -14.8589 -1.8515 -1.8515 -1.8515 -1.8515 -1.5910 -1.5910 -1.5910 -1.5910 2.5774 2.5774 2.5774 2.5774 3.8278 3.8278 3.8278 3.8278 4.7426 4.7426 4.7426 4.7426 5.5717 5.5717 5.5717 5.5717 8.6916 8.6916 8.6916 8.6916 10.1044 10.1044 10.1045 10.1046 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 =-0.5000-0.4401 0.2705 ( 6120 PWs) bands (ev): -33.9543 -33.9543 -33.9543 -33.9543 -15.2449 -15.2449 -15.2449 -15.2449 -14.8785 -14.8785 -14.8783 -14.8783 -14.8590 -14.8590 -14.8589 -14.8589 -1.8830 -1.8830 -1.8829 -1.8829 -1.5473 -1.5473 -1.5472 -1.5472 2.4937 2.4937 2.4998 2.4998 3.7138 3.7138 3.7419 3.7419 4.8717 4.8717 4.9073 4.9073 5.8483 5.8483 5.8490 5.8490 8.3605 8.3605 8.4140 8.4140 9.6932 9.6933 9.7367 9.7367 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 = 0.1667-0.0000-0.1597 ( 6142 PWs) bands (ev): -33.9568 -33.9568 -33.9558 -33.9558 -15.2386 -15.2386 -15.2320 -15.2320 -14.8791 -14.8791 -14.8704 -14.8704 -14.8402 -14.8402 -14.8362 -14.8362 -3.9128 -3.9128 -3.4535 -3.4535 -0.5308 -0.5308 0.5014 0.5014 3.2718 3.2718 4.0279 4.0279 4.2228 4.2228 4.8940 4.8940 5.1447 5.1447 6.2098 6.2098 6.8550 6.8550 7.1750 7.1750 8.1582 8.1582 8.5756 8.5756 9.0757 9.0757 9.3389 9.3390 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 = 0.1667-0.1467 0.0370 ( 6149 PWs) bands (ev): -33.9568 -33.9568 -33.9557 -33.9557 -15.2403 -15.2403 -15.2324 -15.2324 -14.8816 -14.8816 -14.8713 -14.8713 -14.8411 -14.8411 -14.8358 -14.8358 -3.9012 -3.9012 -3.1931 -3.1931 -0.6945 -0.6945 0.1607 0.1607 3.3662 3.3662 3.8018 3.8018 4.4043 4.4043 4.7888 4.7888 5.6197 5.6197 5.9207 5.9207 6.5415 6.5415 6.8179 6.8179 8.0581 8.0581 8.2785 8.2785 9.2286 9.2286 9.4442 9.4442 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 = 0.1667-0.1467-0.1227 ( 6143 PWs) bands (ev): -33.9567 -33.9567 -33.9557 -33.9557 -15.2398 -15.2398 -15.2329 -15.2329 -14.8809 -14.8809 -14.8721 -14.8721 -14.8407 -14.8407 -14.8362 -14.8362 -3.8419 -3.8419 -3.2903 -3.2903 -0.6211 -0.6211 0.1614 0.1614 3.4324 3.4324 3.7076 3.7076 4.3524 4.3524 4.5997 4.5997 5.8125 5.8125 6.0144 6.0144 6.3578 6.3578 6.9843 6.9843 8.1556 8.1556 8.2849 8.2850 9.1867 9.1868 9.3733 9.3734 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 = 0.1667-0.1467 0.1966 ( 6148 PWs) bands (ev): -33.9567 -33.9567 -33.9557 -33.9557 -15.2392 -15.2392 -15.2335 -15.2335 -14.8800 -14.8800 -14.8729 -14.8729 -14.8406 -14.8406 -14.8364 -14.8364 -3.7157 -3.7157 -3.4739 -3.4739 -0.4067 -0.4067 0.0922 0.0922 3.2484 3.2484 3.6030 3.6030 4.0781 4.0781 4.6885 4.6885 5.9503 5.9503 6.3156 6.3156 6.5056 6.5056 7.2333 7.2333 8.0918 8.0918 8.2860 8.2860 8.9754 8.9754 9.2502 9.2502 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 = 0.1667-0.2934 0.0739 ( 6151 PWs) bands (ev): -33.9565 -33.9565 -33.9555 -33.9555 -15.2416 -15.2416 -15.2354 -15.2354 -14.8838 -14.8838 -14.8764 -14.8764 -14.8413 -14.8413 -14.8360 -14.8360 -3.5509 -3.5509 -3.1011 -3.1011 -0.8267 -0.8267 -0.3227 -0.3227 3.3473 3.3473 3.7110 3.7110 3.8732 3.8732 4.4300 4.4300 5.8499 5.8499 6.0564 6.0564 6.2832 6.2832 6.8129 6.8129 8.0788 8.0788 8.2677 8.2677 9.0425 9.0425 9.9355 9.9358 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 = 0.1667-0.2934-0.0858 ( 6154 PWs) bands (ev): -33.9566 -33.9566 -33.9555 -33.9555 -15.2415 -15.2415 -15.2355 -15.2355 -14.8838 -14.8838 -14.8764 -14.8764 -14.8411 -14.8411 -14.8362 -14.8362 -3.5883 -3.5883 -3.0243 -3.0243 -0.9608 -0.9608 -0.2805 -0.2805 3.3756 3.3756 3.8321 3.8321 4.0875 4.0875 4.7713 4.7713 5.3024 5.3024 5.6454 5.6454 6.0780 6.0780 7.0425 7.0425 8.0663 8.0663 8.3902 8.3902 9.2115 9.2115 9.9737 9.9740 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 = 0.1667-0.2934 0.2336 ( 6157 PWs) bands (ev): -33.9565 -33.9565 -33.9555 -33.9555 -15.2410 -15.2410 -15.2360 -15.2360 -14.8830 -14.8830 -14.8772 -14.8772 -14.8409 -14.8409 -14.8365 -14.8365 -3.4070 -3.4070 -3.2826 -3.2826 -0.7880 -0.7880 -0.2881 -0.2881 3.2122 3.2122 3.7002 3.7002 4.1073 4.1073 4.3337 4.3337 5.4262 5.4262 6.1141 6.1141 6.3975 6.3975 7.2406 7.2406 8.1617 8.1617 8.4330 8.4330 8.8643 8.8643 9.6428 9.6430 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 0.4401-0.2705 ( 6167 PWs) bands (ev): -33.9564 -33.9564 -33.9554 -33.9554 -15.2422 -15.2422 -15.2370 -15.2370 -14.8851 -14.8851 -14.8791 -14.8791 -14.8411 -14.8411 -14.8362 -14.8362 -3.3986 -3.3986 -2.8887 -2.8887 -1.3443 -1.3443 -0.2818 -0.2818 3.1660 3.1660 3.9494 3.9494 4.2256 4.2256 4.6214 4.6214 5.0631 5.0631 5.4220 5.4220 5.9481 5.9481 6.9817 6.9817 8.2870 8.2870 8.9585 8.9585 9.2474 9.2474 9.6938 9.6938 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 = 0.3333-0.0000-0.1597 ( 6146 PWs) bands (ev): -33.9556 -33.9556 -33.9550 -33.9550 -15.2414 -15.2414 -15.2376 -15.2376 -14.8760 -14.8760 -14.8705 -14.8705 -14.8528 -14.8528 -14.8510 -14.8510 -3.2367 -3.2367 -2.8134 -2.8134 -0.9537 -0.9537 -0.7341 -0.7341 2.8965 2.8965 4.0379 4.0379 4.6927 4.6927 4.8881 4.8881 5.3302 5.3302 5.4930 5.4930 6.4255 6.4255 6.5304 6.5304 7.9144 7.9144 8.1804 8.1804 8.2829 8.2829 9.1215 9.1215 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 = 0.3333-0.1467 0.0370 ( 6149 PWs) bands (ev): -33.9555 -33.9555 -33.9549 -33.9549 -15.2426 -15.2426 -15.2381 -15.2381 -14.8775 -14.8775 -14.8713 -14.8713 -14.8539 -14.8539 -14.8512 -14.8512 -3.2269 -3.2269 -2.5844 -2.5844 -1.0029 -1.0029 -0.7604 -0.7604 2.7278 2.7278 3.5573 3.5573 4.2395 4.2395 4.8658 4.8658 5.3978 5.3978 5.7301 5.7301 6.2690 6.2690 6.5676 6.5676 7.6229 7.6229 7.8210 7.8210 9.1872 9.1873 9.5447 9.5448 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 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1467-0.1227 ( 6150 PWs) bands (ev): -33.9555 -33.9555 -33.9549 -33.9549 -15.2423 -15.2423 -15.2384 -15.2384 -14.8772 -14.8772 -14.8717 -14.8717 -14.8536 -14.8536 -14.8514 -14.8514 -3.1749 -3.1749 -2.6674 -2.6674 -0.9698 -0.9698 -0.7657 -0.7657 2.8286 2.8286 3.4931 3.4931 4.4038 4.4038 4.8807 4.8807 5.0589 5.0589 5.6979 5.6979 6.1642 6.1642 6.6170 6.6170 7.6959 7.6959 8.0581 8.0581 9.0242 9.0242 9.4373 9.4373 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1467 0.1966 ( 6140 PWs) bands (ev): -33.9555 -33.9555 -33.9549 -33.9549 -15.2420 -15.2420 -15.2387 -15.2387 -14.8768 -14.8768 -14.8723 -14.8723 -14.8534 -14.8534 -14.8513 -14.8513 -3.0537 -3.0537 -2.8405 -2.8405 -0.9031 -0.9031 -0.7649 -0.7649 3.1810 3.1810 3.2788 3.2788 4.0733 4.0733 4.9017 4.9017 5.2272 5.2272 5.5282 5.5282 6.0541 6.0541 6.5624 6.5624 7.6552 7.6552 8.6730 8.6730 9.1450 9.1450 9.7045 9.7048 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2934 0.0739 ( 6139 PWs) bands (ev): -33.9553 -33.9553 -33.9547 -33.9547 -15.2438 -15.2438 -15.2403 -15.2403 -14.8796 -14.8796 -14.8754 -14.8754 -14.8544 -14.8544 -14.8513 -14.8513 -2.9162 -2.9162 -2.5071 -2.5071 -0.9529 -0.9529 -0.8993 -0.8993 2.7357 2.7357 3.1660 3.1660 4.0537 4.0537 4.1960 4.1960 4.6580 4.6580 5.2126 5.2126 5.8639 5.8639 6.3907 6.3907 8.2484 8.2485 8.9306 8.9306 9.5708 9.5708 9.8850 9.8851 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 = 0.3333-0.2934-0.0858 ( 6133 PWs) bands (ev): -33.9553 -33.9553 -33.9547 -33.9547 -15.2438 -15.2438 -15.2403 -15.2403 -14.8797 -14.8797 -14.8753 -14.8753 -14.8542 -14.8542 -14.8515 -14.8515 -2.9563 -2.9563 -2.4283 -2.4283 -1.0032 -1.0032 -0.9103 -0.9103 2.7441 2.7441 3.0940 3.0940 3.9570 3.9570 4.3271 4.3271 4.8769 4.8769 5.3364 5.3364 5.8941 5.8941 6.1574 6.1574 8.0609 8.0609 8.8805 8.8805 9.4632 9.4632 9.9349 9.9349 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 = 0.3333-0.2934 0.2336 ( 6128 PWs) bands (ev): -33.9553 -33.9553 -33.9547 -33.9547 -15.2435 -15.2435 -15.2406 -15.2406 -14.8793 -14.8793 -14.8758 -14.8758 -14.8540 -14.8540 -14.8515 -14.8515 -2.7968 -2.7968 -2.6581 -2.6581 -0.9526 -0.9526 -0.8629 -0.8629 2.6152 2.6152 3.3672 3.3672 3.9696 3.9696 4.3506 4.3506 4.6068 4.6068 5.2176 5.2176 5.5918 5.5918 6.5155 6.5155 8.5756 8.5756 8.6878 8.6878 9.5072 9.5072 9.8878 9.8878 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 0.4401-0.2705 ( 6130 PWs) bands (ev): -33.9552 -33.9552 -33.9546 -33.9546 -15.2445 -15.2445 -15.2415 -15.2415 -14.8810 -14.8810 -14.8775 -14.8775 -14.8542 -14.8542 -14.8513 -14.8513 -2.7981 -2.7981 -2.3051 -2.3051 -1.1966 -1.1966 -0.8792 -0.8792 2.6644 2.6644 3.2538 3.2538 3.5693 3.5693 4.0638 4.0638 4.6624 4.6624 5.2852 5.2852 5.5068 5.5068 6.2941 6.2941 8.3460 8.3460 8.6490 8.6490 9.7130 9.7130 10.0923 10.0923 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 7.5634 ev ! total energy = -230.07203522 Ry Harris-Foulkes estimate = -230.07203523 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -58.50808723 Ry hartree contribution = 42.40733538 Ry xc contribution = -73.39329049 Ry ewald contribution = -140.57792614 Ry smearing contrib. (-TS) = -0.00006675 Ry convergence has been achieved in 10 iterations Writing output data file CaSb2.save init_run : 2.76s CPU 3.36s WALL ( 1 calls) electrons : 98.90s CPU 103.53s WALL ( 1 calls) Called by init_run: wfcinit : 2.43s CPU 2.63s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 84.54s CPU 88.68s WALL ( 11 calls) sum_band : 13.03s CPU 13.15s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.04s WALL ( 11 calls) newd : 1.31s CPU 1.35s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.34s WALL ( 1288 calls) cegterg : 78.37s CPU 79.28s WALL ( 616 calls) Called by sum_band: sum_band:bec : 3.81s CPU 3.83s WALL ( 616 calls) addusdens : 0.92s CPU 0.93s WALL ( 11 calls) Called by *egterg: h_psi : 49.66s CPU 50.26s WALL ( 3551 calls) s_psi : 4.21s CPU 4.20s WALL ( 3551 calls) g_psi : 0.12s CPU 0.13s WALL ( 2879 calls) cdiaghg : 18.26s CPU 18.51s WALL ( 3439 calls) cegterg:over : 2.61s CPU 2.64s WALL ( 2879 calls) cegterg:upda : 2.64s CPU 2.66s WALL ( 2879 calls) cegterg:last : 1.00s CPU 1.01s WALL ( 728 calls) cdiaghg:chol : 1.11s CPU 1.11s WALL ( 3439 calls) cdiaghg:inve : 0.66s CPU 0.65s WALL ( 3439 calls) cdiaghg:para : 1.00s CPU 1.06s WALL ( 6878 calls) Called by h_psi: h_psi:vloc : 40.46s CPU 41.08s WALL ( 3551 calls) h_psi:vnl : 9.00s CPU 9.02s WALL ( 3551 calls) add_vuspsi : 4.88s CPU 4.84s WALL ( 3551 calls) General routines calbec : 5.27s CPU 5.37s WALL ( 4167 calls) fft : 0.10s CPU 0.11s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 43.66s CPU 44.50s WALL ( 429608 calls) interpolate : 0.04s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 15.08s CPU 15.26s WALL ( 430031 calls) PWSCF : 1m46.49s CPU 1m56.66s WALL This run was terminated on: 16:28:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=