Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11:28 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 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 43 26 7 2533 1193 188 Max 45 27 8 2538 1218 198 Sum 1555 957 285 91289 43425 6963 bravais-lattice index = 14 lattice parameter (alat) = 8.0880 a.u. unit-cell volume = 1268.5168 (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 = 40.0000 Ry charge density cutoff = 263.0000 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)= 8.088027 celldm(2)= 1.141822 celldm(3)= 2.144159 celldm(4)= 0.202445 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 1.141822 0.000000 ) a(3) = ( 0.000000 0.434075 2.099761 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.875793 -0.181049 ) b(3) = ( 0.000000 0.000000 0.476245 ) 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Sr 10.00 87.62000 Sr( 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 0.1587482), wk = 0.0185185 k( 3) = ( 0.0000000 0.1459655 -0.0301749), wk = 0.0185185 k( 4) = ( 0.0000000 0.1459655 0.1285734), wk = 0.0185185 k( 5) = ( 0.0000000 0.1459655 -0.1889231), wk = 0.0185185 k( 6) = ( 0.0000000 0.2919310 -0.0603497), wk = 0.0185185 k( 7) = ( 0.0000000 0.2919310 0.0983985), wk = 0.0185185 k( 8) = ( 0.0000000 0.2919310 -0.2190980), wk = 0.0185185 k( 9) = ( 0.0000000 -0.4378965 0.0905246), wk = 0.0092593 k( 10) = ( 0.0000000 -0.4378965 0.2492728), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0000000 0.1587482), wk = 0.0185185 k( 13) = ( 0.1666667 0.1459655 -0.0301749), wk = 0.0185185 k( 14) = ( 0.1666667 0.1459655 0.1285734), wk = 0.0185185 k( 15) = ( 0.1666667 0.1459655 -0.1889231), wk = 0.0185185 k( 16) = ( 0.1666667 0.2919310 -0.0603497), wk = 0.0185185 k( 17) = ( 0.1666667 0.2919310 0.0983985), wk = 0.0185185 k( 18) = ( 0.1666667 0.2919310 -0.2190980), wk = 0.0185185 k( 19) = ( 0.1666667 -0.4378965 0.0905246), wk = 0.0185185 k( 20) = ( 0.1666667 -0.4378965 0.2492728), wk = 0.0185185 k( 21) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 -0.0000000 0.1587482), wk = 0.0185185 k( 23) = ( 0.3333333 0.1459655 -0.0301749), wk = 0.0185185 k( 24) = ( 0.3333333 0.1459655 0.1285734), wk = 0.0185185 k( 25) = ( 0.3333333 0.1459655 -0.1889231), wk = 0.0185185 k( 26) = ( 0.3333333 0.2919310 -0.0603497), wk = 0.0185185 k( 27) = ( 0.3333333 0.2919310 0.0983985), wk = 0.0185185 k( 28) = ( 0.3333333 0.2919310 -0.2190980), wk = 0.0185185 k( 29) = ( 0.3333333 -0.4378965 0.0905246), wk = 0.0185185 k( 30) = ( 0.3333333 -0.4378965 0.2492728), wk = 0.0185185 k( 31) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 0.0000000 0.1587482), wk = 0.0185185 k( 33) = ( -0.5000000 0.1459655 -0.0301749), wk = 0.0185185 k( 34) = ( -0.5000000 0.1459655 0.1285734), wk = 0.0185185 k( 35) = ( -0.5000000 0.1459655 -0.1889231), wk = 0.0185185 k( 36) = ( -0.5000000 0.2919310 -0.0603497), wk = 0.0185185 k( 37) = ( -0.5000000 0.2919310 0.0983985), wk = 0.0185185 k( 38) = ( -0.5000000 0.2919310 -0.2190980), wk = 0.0185185 k( 39) = ( -0.5000000 -0.4378965 0.0905246), wk = 0.0092593 k( 40) = ( -0.5000000 -0.4378965 0.2492728), wk = 0.0185185 k( 41) = ( 0.1666667 -0.0000000 -0.1587482), wk = 0.0185185 k( 42) = ( 0.1666667 -0.1459655 0.0301749), wk = 0.0185185 k( 43) = ( 0.1666667 -0.1459655 -0.1285734), wk = 0.0185185 k( 44) = ( 0.1666667 -0.1459655 0.1889231), wk = 0.0185185 k( 45) = ( 0.1666667 -0.2919310 0.0603497), wk = 0.0185185 k( 46) = ( 0.1666667 -0.2919310 -0.0983985), wk = 0.0185185 k( 47) = ( 0.1666667 -0.2919310 0.2190980), wk = 0.0185185 k( 48) = ( 0.1666667 0.4378965 -0.2492728), wk = 0.0185185 k( 49) = ( 0.3333333 -0.0000000 -0.1587482), wk = 0.0185185 k( 50) = ( 0.3333333 -0.1459655 0.0301749), wk = 0.0185185 k( 51) = ( 0.3333333 -0.1459655 -0.1285734), wk = 0.0185185 k( 52) = ( 0.3333333 -0.1459655 0.1889231), wk = 0.0185185 k( 53) = ( 0.3333333 -0.2919310 0.0603497), wk = 0.0185185 k( 54) = ( 0.3333333 -0.2919310 -0.0983985), wk = 0.0185185 k( 55) = ( 0.3333333 -0.2919310 0.2190980), wk = 0.0185185 k( 56) = ( 0.3333333 0.4378965 -0.2492728), 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: 91289 G-vectors FFT dimensions: ( 45, 48, 90) Smooth grid: 43425 G-vectors FFT dimensions: ( 36, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 312, 48) NL pseudopotentials 0.49 Mb ( 156, 204) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2538) G-vector shells 0.02 Mb ( 2477) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 312, 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 39.98246, renormalised to 40.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 46.0 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.65E-05, avg # of iterations = 6.1 total cpu time spent up to now is 22.8 secs total energy = -220.35212203 Ry Harris-Foulkes estimate = -220.36262538 Ry estimated scf accuracy < 0.04132624 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.8 total cpu time spent up to now is 28.9 secs total energy = -220.35588684 Ry Harris-Foulkes estimate = -220.35816843 Ry estimated scf accuracy < 0.00580430 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 4.0 total cpu time spent up to now is 36.4 secs total energy = -220.35484347 Ry Harris-Foulkes estimate = -220.35916492 Ry estimated scf accuracy < 0.00984349 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 4.4 total cpu time spent up to now is 43.6 secs total energy = -220.35720377 Ry Harris-Foulkes estimate = -220.35814689 Ry estimated scf accuracy < 0.00312551 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-06, avg # of iterations = 2.4 total cpu time spent up to now is 49.2 secs total energy = -220.35753742 Ry Harris-Foulkes estimate = -220.35756864 Ry estimated scf accuracy < 0.00011303 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 4.3 total cpu time spent up to now is 56.5 secs total energy = -220.35757263 Ry Harris-Foulkes estimate = -220.35757445 Ry estimated scf accuracy < 0.00000827 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 2.1 total cpu time spent up to now is 61.9 secs total energy = -220.35757368 Ry Harris-Foulkes estimate = -220.35757381 Ry estimated scf accuracy < 0.00000052 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 3.8 total cpu time spent up to now is 69.5 secs total energy = -220.35757388 Ry Harris-Foulkes estimate = -220.35757389 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-11, avg # of iterations = 2.2 total cpu time spent up to now is 75.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5419 PWs) bands (ev): -28.1072 -28.1072 -28.1036 -28.1036 -10.9531 -10.9531 -10.9233 -10.9233 -9.8706 -9.8706 -9.8182 -9.8182 -9.7624 -9.7624 -9.7430 -9.7430 -3.9878 -3.9878 -3.2864 -3.2864 -0.5467 -0.5467 1.0375 1.0375 4.3245 4.3245 4.4561 4.4561 4.8452 4.8452 4.9785 4.9785 5.1085 5.1085 5.3303 5.3303 6.9563 6.9563 7.7137 7.7137 7.8535 7.8535 8.5197 8.5197 8.9252 8.9252 8.9631 8.9631 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 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1587 ( 5435 PWs) bands (ev): -28.1071 -28.1071 -28.1037 -28.1037 -10.9486 -10.9486 -10.9276 -10.9276 -9.8610 -9.8610 -9.8267 -9.8267 -9.7607 -9.7607 -9.7468 -9.7468 -3.8428 -3.8428 -3.4993 -3.4993 -0.3337 -0.3337 0.9673 0.9673 3.6999 3.6999 4.3519 4.3519 4.9472 4.9472 5.0117 5.0117 5.1442 5.1442 6.0758 6.0758 6.8152 6.8152 7.6798 7.6798 7.8816 7.8816 8.6096 8.6096 8.9146 8.9146 9.0884 9.0884 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 0.2220 0.2220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1460-0.0302 ( 5409 PWs) bands (ev): -28.1069 -28.1069 -28.1033 -28.1033 -10.9544 -10.9544 -10.9287 -10.9287 -9.8720 -9.8720 -9.8305 -9.8305 -9.7651 -9.7651 -9.7443 -9.7443 -3.8627 -3.8627 -3.2521 -3.2521 -0.4658 -0.4658 0.5790 0.5790 4.0914 4.0914 4.6592 4.6592 4.8040 4.8040 5.0641 5.0641 5.2645 5.2645 5.4208 5.4208 6.8125 6.8125 7.2907 7.2907 7.8494 7.8494 8.5399 8.5399 8.7820 8.7820 9.4531 9.4531 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 0.1460 0.1286 ( 5422 PWs) bands (ev): -28.1069 -28.1069 -28.1034 -28.1034 -10.9524 -10.9524 -10.9306 -10.9306 -9.8679 -9.8679 -9.8337 -9.8337 -9.7642 -9.7642 -9.7466 -9.7466 -3.7773 -3.7773 -3.3815 -3.3815 -0.2864 -0.2864 0.4917 0.4917 3.7704 3.7704 4.4965 4.4965 4.8017 4.8017 5.0331 5.0331 5.2627 5.2627 6.1415 6.1415 6.6429 6.6429 7.3389 7.3389 7.9343 7.9343 8.6646 8.6646 8.7871 8.7871 9.2541 9.2541 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 0.1460-0.1889 ( 5413 PWs) bands (ev): -28.1069 -28.1069 -28.1034 -28.1034 -10.9497 -10.9497 -10.9331 -10.9331 -9.8620 -9.8620 -9.8392 -9.8392 -9.7628 -9.7628 -9.7488 -9.7488 -3.6907 -3.6907 -3.4861 -3.4861 -0.2401 -0.2401 0.5024 0.5024 3.4949 3.4949 4.6547 4.6547 4.8396 4.8396 5.0476 5.0476 5.3016 5.3016 6.1570 6.1570 6.7592 6.7592 7.2142 7.2142 8.0462 8.0462 8.7072 8.7072 8.8077 8.8077 9.1928 9.1928 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 0.2919-0.0603 ( 5407 PWs) bands (ev): -28.1064 -28.1064 -28.1028 -28.1028 -10.9572 -10.9572 -10.9397 -10.9397 -9.8763 -9.8763 -9.8559 -9.8559 -9.7677 -9.7677 -9.7456 -9.7456 -3.5887 -3.5887 -3.1503 -3.1503 -0.5536 -0.5536 0.0830 0.0830 3.5084 3.5084 4.6170 4.6170 4.8392 4.8392 5.2614 5.2614 5.5189 5.5189 6.0240 6.0240 6.2872 6.2872 7.3894 7.3894 7.8878 7.8878 8.0394 8.0394 8.4808 8.4808 9.1657 9.1657 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 0.2919 0.0984 ( 5405 PWs) bands (ev): -28.1064 -28.1064 -28.1029 -28.1029 -10.9575 -10.9575 -10.9394 -10.9394 -9.8771 -9.8771 -9.8548 -9.8548 -9.7678 -9.7678 -9.7458 -9.7458 -3.5539 -3.5539 -3.2078 -3.2078 -0.4060 -0.4060 -0.0214 -0.0214 3.6241 3.6241 4.0532 4.0532 4.9055 4.9055 5.3480 5.3480 5.5979 5.5979 6.2091 6.2091 6.5754 6.5754 7.0692 7.0692 8.0202 8.0202 8.2119 8.2119 8.4479 8.4479 9.1658 9.1658 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 0.2919-0.2191 ( 5398 PWs) bands (ev): -28.1063 -28.1063 -28.1029 -28.1029 -10.9550 -10.9550 -10.9418 -10.9418 -9.8721 -9.8721 -9.8592 -9.8592 -9.7662 -9.7662 -9.7484 -9.7484 -3.4800 -3.4800 -3.2951 -3.2951 -0.4242 -0.4242 0.0536 0.0536 3.2595 3.2595 4.3723 4.3723 4.9182 4.9182 5.3682 5.3682 5.5874 5.5874 6.0540 6.0540 6.7123 6.7123 7.3603 7.3603 7.8229 7.8229 8.3461 8.3461 8.7556 8.7556 9.0320 9.0320 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 = 0.0000-0.4379 0.0905 ( 5428 PWs) bands (ev): -28.1061 -28.1061 -28.1026 -28.1026 -10.9585 -10.9585 -10.9457 -10.9457 -9.8785 -9.8785 -9.8693 -9.8693 -9.7677 -9.7677 -9.7459 -9.7459 -3.4499 -3.4499 -3.0531 -3.0531 -0.8553 -0.8553 0.1140 0.1140 3.2351 3.2351 4.6004 4.6004 4.9579 4.9579 5.0787 5.0787 5.7088 5.7088 5.8276 5.8276 7.0486 7.0486 7.2853 7.2853 7.7400 7.7400 8.0751 8.0751 8.1073 8.1073 8.7064 8.7064 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4379 0.2493 ( 5424 PWs) bands (ev): -28.1061 -28.1061 -28.1026 -28.1026 -10.9589 -10.9589 -10.9451 -10.9451 -9.8799 -9.8799 -9.8677 -9.8677 -9.7678 -9.7678 -9.7461 -9.7461 -3.4153 -3.4153 -3.1110 -3.1110 -0.7756 -0.7756 0.0831 0.0831 3.2561 3.2561 4.1735 4.1735 4.8609 4.8609 5.3421 5.3421 5.6341 5.6341 6.3703 6.3703 6.6989 6.6989 7.5464 7.5464 7.7563 7.7563 8.0437 8.0437 8.2389 8.2389 8.6088 8.6088 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 0.9998 0.9998 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 5412 PWs) bands (ev): -28.1057 -28.1057 -28.1025 -28.1025 -10.9564 -10.9564 -10.9312 -10.9312 -9.8643 -9.8643 -9.8164 -9.8164 -9.7826 -9.7826 -9.7689 -9.7689 -3.7555 -3.7555 -3.0913 -3.0913 -0.5488 -0.5488 0.5289 0.5289 3.4913 3.4913 4.4946 4.4946 4.8731 4.8731 5.0263 5.0263 5.1589 5.1589 5.4697 5.4697 6.5455 6.5455 7.3487 7.3487 8.3894 8.3894 8.7417 8.7417 8.9474 8.9474 9.1576 9.1576 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 0.1587 ( 5421 PWs) bands (ev): -28.1056 -28.1056 -28.1026 -28.1026 -10.9527 -10.9527 -10.9348 -10.9348 -9.8563 -9.8563 -9.8243 -9.8243 -9.7810 -9.7810 -9.7711 -9.7711 -3.6181 -3.6181 -3.2917 -3.2917 -0.3918 -0.3918 0.5087 0.5087 3.5381 3.5381 4.1020 4.1020 4.5748 4.5748 4.9839 4.9839 5.0491 5.0491 6.1549 6.1549 6.9593 6.9593 7.3238 7.3238 8.1251 8.1251 8.6948 8.6948 8.9204 8.9204 9.3087 9.3087 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 0.1460-0.0302 ( 5425 PWs) bands (ev): -28.1054 -28.1054 -28.1023 -28.1023 -10.9577 -10.9577 -10.9357 -10.9357 -9.8649 -9.8649 -9.8278 -9.8278 -9.7858 -9.7858 -9.7691 -9.7691 -3.6398 -3.6398 -3.0575 -3.0575 -0.5005 -0.5005 0.2713 0.2713 3.5484 3.5484 4.0359 4.0359 4.5353 4.5353 5.0684 5.0684 5.4525 5.4525 5.8839 5.8839 6.5317 6.5317 6.9021 6.9021 8.2593 8.2593 8.4837 8.4837 9.1753 9.1753 9.3557 9.3557 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 0.1460 0.1286 ( 5419 PWs) bands (ev): -28.1054 -28.1054 -28.1023 -28.1023 -10.9560 -10.9560 -10.9373 -10.9373 -9.8615 -9.8615 -9.8306 -9.8306 -9.7850 -9.7850 -9.7707 -9.7707 -3.5554 -3.5554 -3.1842 -3.1842 -0.3688 -0.3688 0.2324 0.2324 3.5809 3.5809 3.8804 3.8804 4.3938 4.3938 4.6845 4.6845 5.8825 5.8825 6.0751 6.0751 6.8090 6.8090 7.0080 7.0080 8.0880 8.0880 8.3491 8.3491 9.0724 9.0724 9.2257 9.2257 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 0.1460-0.1889 ( 5426 PWs) bands (ev): -28.1053 -28.1053 -28.1024 -28.1024 -10.9538 -10.9538 -10.9395 -10.9395 -9.8567 -9.8567 -9.8353 -9.8353 -9.7838 -9.7838 -9.7723 -9.7723 -3.4786 -3.4786 -3.2768 -3.2768 -0.3334 -0.3334 0.2320 0.2320 3.6043 3.6043 3.9315 3.9315 4.0806 4.0806 4.8201 4.8201 5.8960 5.8960 6.1956 6.1956 6.5752 6.5752 7.2498 7.2498 8.2059 8.2059 8.3589 8.3589 8.9927 8.9927 9.4375 9.4375 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 0.2919-0.0603 ( 5411 PWs) bands (ev): -28.1049 -28.1049 -28.1018 -28.1018 -10.9602 -10.9602 -10.9451 -10.9451 -9.8686 -9.8686 -9.8512 -9.8512 -9.7887 -9.7887 -9.7684 -9.7684 -3.3914 -3.3914 -2.9533 -2.9533 -0.5701 -0.5701 -0.1175 -0.1175 3.5468 3.5468 4.0051 4.0051 4.1450 4.1450 4.9541 4.9541 5.4653 5.4653 5.8455 5.8455 6.1656 6.1656 6.9903 6.9903 8.1777 8.1777 8.5221 8.5221 9.0762 9.0762 9.9621 9.9621 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 0.2919 0.0984 ( 5409 PWs) bands (ev): -28.1048 -28.1048 -28.1018 -28.1018 -10.9605 -10.9605 -10.9449 -10.9449 -9.8693 -9.8693 -9.8503 -9.8503 -9.7887 -9.7887 -9.7686 -9.7686 -3.3536 -3.3536 -3.0147 -3.0147 -0.4476 -0.4476 -0.1882 -0.1882 3.6961 3.6961 3.9017 3.9017 3.9722 3.9722 4.5331 4.5331 5.7909 5.7909 6.1004 6.1004 6.4601 6.4601 6.8561 6.8561 8.1840 8.1840 8.3248 8.3248 8.9740 8.9740 10.0798 10.0798 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 0.2919-0.2191 ( 5411 PWs) bands (ev): -28.1048 -28.1048 -28.1018 -28.1018 -10.9584 -10.9584 -10.9469 -10.9469 -9.8655 -9.8655 -9.8537 -9.8537 -9.7871 -9.7871 -9.7708 -9.7708 -3.2908 -3.2908 -3.0900 -3.0900 -0.4448 -0.4448 -0.1578 -0.1578 3.4950 3.4950 3.8415 3.8415 4.1357 4.1357 4.6075 4.6075 5.6833 5.6833 6.1135 6.1135 6.5013 6.5013 7.0839 7.0839 8.2361 8.2361 8.5299 8.5299 8.8983 8.8983 9.7352 9.7352 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 = 0.1667-0.4379 0.0905 ( 5412 PWs) bands (ev): -28.1046 -28.1046 -28.1015 -28.1015 -10.9615 -10.9615 -10.9502 -10.9502 -9.8713 -9.8713 -9.8633 -9.8633 -9.7884 -9.7884 -9.7678 -9.7678 -3.2702 -3.2702 -2.8530 -2.8530 -0.8137 -0.8137 -0.1359 -0.1359 3.3958 3.3958 4.1021 4.1021 4.2835 4.2835 4.8518 4.8518 5.4085 5.4085 5.5472 5.5472 5.9485 5.9485 6.9094 6.9094 8.5573 8.5573 8.7845 8.7845 9.2286 9.2286 9.7002 9.7002 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 = 0.1667-0.4379 0.2493 ( 5402 PWs) bands (ev): -28.1045 -28.1045 -28.1016 -28.1016 -10.9618 -10.9618 -10.9498 -10.9498 -9.8724 -9.8724 -9.8621 -9.8621 -9.7884 -9.7884 -9.7680 -9.7680 -3.2356 -3.2356 -2.9118 -2.9118 -0.7418 -0.7418 -0.1546 -0.1546 3.4845 3.4845 4.0110 4.0110 4.0822 4.0822 4.5082 4.5082 5.5205 5.5205 5.8294 5.8294 6.4797 6.4797 6.7117 6.7117 8.4134 8.4134 8.7706 8.7706 9.2789 9.2789 9.6859 9.6859 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 ( 5434 PWs) bands (ev): -28.1025 -28.1025 -28.1006 -28.1006 -10.9632 -10.9632 -10.9492 -10.9492 -9.8576 -9.8576 -9.8291 -9.8291 -9.8113 -9.8113 -9.8047 -9.8047 -3.0834 -3.0834 -2.5201 -2.5201 -0.9212 -0.9212 -0.6239 -0.6239 2.7834 2.7834 4.4389 4.4389 4.9335 4.9335 5.1586 5.1586 5.3119 5.3119 5.8598 5.8598 6.2871 6.2871 6.5994 6.5994 7.8890 7.8890 8.2401 8.2401 8.6097 8.6097 9.1183 9.1183 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 0.1587 ( 5418 PWs) bands (ev): -28.1024 -28.1024 -28.1007 -28.1007 -10.9613 -10.9613 -10.9512 -10.9512 -9.8553 -9.8553 -9.8351 -9.8351 -9.8090 -9.8090 -9.8030 -9.8030 -2.9662 -2.9662 -2.6867 -2.6867 -0.8781 -0.8781 -0.6233 -0.6233 3.0743 3.0743 4.2299 4.2299 4.8779 4.8779 5.0981 5.0981 5.3178 5.3178 5.3849 5.3849 6.3810 6.3810 6.6246 6.6246 7.9966 7.9966 8.1910 8.1910 8.5785 8.5785 9.4033 9.4033 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 0.1460-0.0302 ( 5423 PWs) bands (ev): -28.1022 -28.1022 -28.1004 -28.1004 -10.9643 -10.9643 -10.9520 -10.9520 -9.8555 -9.8555 -9.8318 -9.8318 -9.8188 -9.8188 -9.8077 -9.8077 -2.9933 -2.9933 -2.4900 -2.4900 -0.9242 -0.9242 -0.6477 -0.6477 2.9314 2.9314 3.8828 3.8828 4.4090 4.4090 4.9782 4.9782 5.5775 5.5775 5.8296 5.8296 6.1620 6.1620 6.4842 6.4842 7.9234 7.9234 8.0545 8.0545 9.2280 9.2280 9.6894 9.6894 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 0.1460 0.1286 ( 5414 PWs) bands (ev): -28.1021 -28.1021 -28.1004 -28.1004 -10.9635 -10.9635 -10.9530 -10.9530 -9.8548 -9.8548 -9.8348 -9.8348 -9.8167 -9.8167 -9.8073 -9.8073 -2.9123 -2.9123 -2.6076 -2.6076 -0.8861 -0.8861 -0.6474 -0.6474 3.1338 3.1338 3.6851 3.6851 4.6198 4.6198 4.9401 4.9401 5.1997 5.1997 5.5954 5.5954 6.2676 6.2676 6.6695 6.6695 7.7918 7.7918 8.1913 8.1913 9.3294 9.3294 9.8251 9.8252 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 0.1460-0.1889 ( 5423 PWs) bands (ev): -28.1021 -28.1021 -28.1004 -28.1004 -10.9624 -10.9624 -10.9542 -10.9542 -9.8538 -9.8538 -9.8375 -9.8375 -9.8154 -9.8154 -9.8068 -9.8068 -2.8611 -2.8611 -2.6689 -2.6689 -0.8798 -0.8798 -0.6454 -0.6454 3.1996 3.1996 3.7169 3.7169 4.4584 4.4584 4.8610 4.8610 5.3079 5.3079 5.6178 5.6178 6.1503 6.1503 6.6109 6.6109 7.9202 7.9202 8.6237 8.6237 9.3562 9.3562 9.7443 9.7443 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 0.2919-0.0603 ( 5416 PWs) bands (ev): -28.1016 -28.1016 -28.0998 -28.0998 -10.9667 -10.9667 -10.9580 -10.9580 -9.8570 -9.8570 -9.8444 -9.8444 -9.8255 -9.8255 -9.8081 -9.8081 -2.8155 -2.8155 -2.3847 -2.3847 -0.9355 -0.9355 -0.7577 -0.7577 3.0462 3.0462 3.4391 3.4391 4.2058 4.2058 4.4717 4.4717 5.0636 5.0636 5.6816 5.6816 5.8554 5.8554 6.2864 6.2864 8.3661 8.3661 9.0943 9.0943 9.5097 9.5097 10.1315 10.1315 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 0.2919 0.0984 ( 5411 PWs) bands (ev): -28.1016 -28.1016 -28.0999 -28.0999 -10.9668 -10.9668 -10.9579 -10.9579 -9.8571 -9.8571 -9.8447 -9.8447 -9.8248 -9.8248 -9.8083 -9.8083 -2.7733 -2.7733 -2.4531 -2.4531 -0.9000 -0.9000 -0.7552 -0.7552 3.0628 3.0628 3.4283 3.4283 4.3481 4.3481 4.4669 4.4669 4.8893 4.8893 5.3771 5.3771 5.9559 5.9559 6.4427 6.4427 8.3990 8.3990 8.9353 8.9353 9.6739 9.6739 10.5554 10.5554 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 0.2919-0.2191 ( 5435 PWs) bands (ev): -28.1016 -28.1016 -28.0999 -28.0999 -10.9658 -10.9658 -10.9590 -10.9590 -9.8571 -9.8571 -9.8463 -9.8463 -9.8226 -9.8226 -9.8089 -9.8089 -2.7370 -2.7370 -2.4980 -2.4980 -0.8886 -0.8886 -0.7562 -0.7562 2.9436 2.9436 3.6137 3.6137 4.2333 4.2333 4.5057 4.5057 4.9060 4.9060 5.4096 5.4096 5.8558 5.8558 6.5058 6.5058 8.6010 8.6010 9.1472 9.1472 9.6448 9.6448 9.9164 9.9164 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 = 0.3333-0.4379 0.0905 ( 5426 PWs) bands (ev): -28.1013 -28.1013 -28.0996 -28.0996 -10.9679 -10.9679 -10.9612 -10.9612 -9.8614 -9.8614 -9.8522 -9.8522 -9.8245 -9.8245 -9.8069 -9.8069 -2.7391 -2.7391 -2.2837 -2.2837 -0.9574 -0.9574 -0.8491 -0.8491 2.9351 2.9351 3.6114 3.6114 3.9492 3.9492 4.2848 4.2848 4.8558 4.8558 5.5879 5.5879 5.8250 5.8250 6.1476 6.1476 8.7997 8.7997 8.9208 8.9208 9.5418 9.5418 10.3295 10.3295 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 = 0.3333-0.4379 0.2493 ( 5426 PWs) bands (ev): -28.1013 -28.1013 -28.0996 -28.0996 -10.9681 -10.9681 -10.9610 -10.9610 -9.8612 -9.8612 -9.8526 -9.8526 -9.8240 -9.8240 -9.8071 -9.8071 -2.7066 -2.7066 -2.3444 -2.3444 -0.9064 -0.9064 -0.8553 -0.8553 2.8925 2.8925 3.6639 3.6639 4.0343 4.0343 4.2398 4.2398 4.7452 4.7452 5.3890 5.3890 5.8360 5.8360 6.3540 6.3540 8.6654 8.6654 9.0221 9.0221 9.9864 9.9864 10.5009 10.5009 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 ( 5420 PWs) bands (ev): -28.1003 -28.1003 -28.1003 -28.1003 -10.9631 -10.9631 -10.9631 -10.9631 -9.8571 -9.8571 -9.8571 -9.8571 -9.8104 -9.8104 -9.8104 -9.8104 -2.0440 -2.0440 -2.0440 -2.0440 -1.6460 -1.6460 -1.6460 -1.6460 3.2838 3.2838 3.2838 3.2838 5.3580 5.3580 5.3580 5.3580 5.7749 5.7749 5.7749 5.7749 6.4743 6.4743 6.4743 6.4743 7.7039 7.7039 7.7039 7.7039 7.9186 7.9186 7.9186 7.9186 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 0.0464 0.0464 0.0464 0.0464 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1587 ( 5432 PWs) bands (ev): -28.1003 -28.1003 -28.1003 -28.1003 -10.9632 -10.9632 -10.9632 -10.9632 -9.8594 -9.8594 -9.8594 -9.8594 -9.8079 -9.8079 -9.8079 -9.8079 -1.9576 -1.9576 -1.9573 -1.9573 -1.7563 -1.7563 -1.7561 -1.7561 3.6002 3.6002 3.6043 3.6043 5.1207 5.1207 5.1255 5.1255 5.6743 5.6743 5.7229 5.7229 5.8283 5.8283 5.8710 5.8710 7.6497 7.6497 7.6631 7.6631 9.0601 9.0601 9.0692 9.0692 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 0.7238 0.7238 0.4934 0.4934 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1460-0.0302 ( 5426 PWs) bands (ev): -28.1000 -28.1000 -28.1000 -28.1000 -10.9649 -10.9649 -10.9643 -10.9643 -9.8565 -9.8565 -9.8541 -9.8541 -9.8177 -9.8177 -9.8159 -9.8159 -1.9967 -1.9967 -1.9961 -1.9961 -1.6272 -1.6272 -1.6261 -1.6261 3.3255 3.3255 3.3558 3.3558 4.6502 4.6502 4.6736 4.6736 5.5280 5.5280 5.5281 5.5281 6.3071 6.3071 6.3359 6.3359 8.0607 8.0607 8.1091 8.1091 8.8671 8.8671 8.8873 8.8873 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 0.1460 0.1286 ( 5418 PWs) bands (ev): -28.1000 -28.1000 -28.1000 -28.1000 -10.9649 -10.9649 -10.9644 -10.9644 -9.8575 -9.8575 -9.8561 -9.8561 -9.8156 -9.8156 -9.8147 -9.8147 -1.9344 -1.9344 -1.9342 -1.9342 -1.7063 -1.7063 -1.7049 -1.7049 3.5739 3.5739 3.6058 3.6058 4.5182 4.5182 4.5236 4.5236 5.4937 5.4937 5.5645 5.5645 5.7713 5.7713 5.9185 5.9185 8.3926 8.3926 8.4692 8.4692 9.0633 9.0633 9.1470 9.1470 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 0.1460-0.1889 ( 5426 PWs) bands (ev): -28.1000 -28.1000 -28.1000 -28.1000 -10.9650 -10.9650 -10.9644 -10.9644 -9.8583 -9.8583 -9.8576 -9.8576 -9.8140 -9.8140 -9.8138 -9.8138 -1.9163 -1.9163 -1.9154 -1.9154 -1.7284 -1.7284 -1.7258 -1.7258 3.5948 3.5948 3.6190 3.6190 4.5632 4.5632 4.6425 4.6425 5.3226 5.3226 5.4880 5.4880 5.7742 5.7742 5.7767 5.7767 8.5287 8.5287 8.6450 8.6450 9.4641 9.4641 9.5289 9.5289 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 0.2919-0.0603 ( 5430 PWs) bands (ev): -28.0994 -28.0994 -28.0994 -28.0994 -10.9681 -10.9681 -10.9675 -10.9675 -9.8574 -9.8574 -9.8542 -9.8542 -9.8263 -9.8263 -9.8236 -9.8236 -1.9242 -1.9242 -1.9233 -1.9233 -1.5526 -1.5526 -1.5495 -1.5495 3.2051 3.2051 3.2319 3.2319 4.0357 4.0357 4.0457 4.0457 5.2098 5.2098 5.2385 5.2385 6.1045 6.1045 6.1055 6.1055 8.4809 8.4809 8.5163 8.5163 9.9856 9.9857 9.9882 9.9882 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 0.2919 0.0984 ( 5422 PWs) bands (ev): -28.0994 -28.0994 -28.0994 -28.0994 -10.9681 -10.9681 -10.9675 -10.9675 -9.8577 -9.8577 -9.8545 -9.8545 -9.8260 -9.8260 -9.8233 -9.8233 -1.9041 -1.9041 -1.9031 -1.9031 -1.5806 -1.5806 -1.5774 -1.5774 3.3389 3.3389 3.3762 3.3762 3.9495 3.9495 3.9782 3.9782 5.2375 5.2375 5.2417 5.2417 5.8137 5.8137 5.8434 5.8434 8.7496 8.7496 8.7850 8.7850 10.3643 10.3644 10.4170 10.4171 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 0.2919-0.2191 ( 5436 PWs) bands (ev): -28.0994 -28.0994 -28.0994 -28.0994 -10.9681 -10.9681 -10.9676 -10.9676 -9.8576 -9.8576 -9.8576 -9.8576 -9.8233 -9.8233 -9.8228 -9.8228 -1.8957 -1.8957 -1.8931 -1.8931 -1.5918 -1.5918 -1.5870 -1.5870 3.2420 3.2420 3.2671 3.2671 4.1523 4.1523 4.1711 4.1711 5.1566 5.1566 5.2253 5.2253 5.7595 5.7595 5.7752 5.7752 8.7947 8.7947 8.8620 8.8620 10.2486 10.2486 10.2605 10.2605 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 =-0.5000-0.4379 0.0905 ( 5440 PWs) bands (ev): -28.0992 -28.0992 -28.0992 -28.0992 -10.9695 -10.9695 -10.9695 -10.9695 -9.8591 -9.8591 -9.8591 -9.8591 -9.8257 -9.8257 -9.8257 -9.8257 -1.9020 -1.9020 -1.9020 -1.9020 -1.4895 -1.4895 -1.4895 -1.4895 2.9673 2.9673 2.9673 2.9673 4.0347 4.0347 4.0347 4.0347 5.0877 5.0877 5.0877 5.0877 6.0402 6.0402 6.0402 6.0402 8.6432 8.6432 8.6432 8.6432 9.9739 9.9739 9.9739 9.9739 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 =-0.5000-0.4379 0.2493 ( 5440 PWs) bands (ev): -28.0992 -28.0992 -28.0992 -28.0992 -10.9695 -10.9695 -10.9695 -10.9695 -9.8603 -9.8603 -9.8583 -9.8583 -9.8266 -9.8266 -9.8245 -9.8245 -1.8966 -1.8966 -1.8958 -1.8958 -1.4994 -1.4994 -1.4988 -1.4988 3.0143 3.0143 3.0199 3.0199 4.0381 4.0381 4.0393 4.0393 5.0836 5.0836 5.0950 5.0950 5.8315 5.8315 5.8372 5.8372 8.8107 8.8107 8.8746 8.8746 10.3540 10.3540 10.4312 10.4312 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 = 0.1667-0.0000-0.1587 ( 5421 PWs) bands (ev): -28.1056 -28.1056 -28.1026 -28.1026 -10.9527 -10.9527 -10.9348 -10.9348 -9.8563 -9.8563 -9.8243 -9.8243 -9.7810 -9.7810 -9.7711 -9.7711 -3.6181 -3.6181 -3.2917 -3.2917 -0.3918 -0.3918 0.5087 0.5087 3.5381 3.5381 4.1020 4.1020 4.5748 4.5748 4.9839 4.9839 5.0491 5.0491 6.1549 6.1549 6.9593 6.9593 7.3238 7.3238 8.1251 8.1251 8.6948 8.6948 8.9204 8.9204 9.3087 9.3087 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 = 0.1667-0.1460 0.0302 ( 5425 PWs) bands (ev): -28.1054 -28.1054 -28.1023 -28.1023 -10.9577 -10.9577 -10.9357 -10.9357 -9.8649 -9.8649 -9.8278 -9.8278 -9.7858 -9.7858 -9.7691 -9.7691 -3.6398 -3.6398 -3.0575 -3.0575 -0.5005 -0.5005 0.2713 0.2713 3.5484 3.5484 4.0359 4.0359 4.5353 4.5353 5.0684 5.0684 5.4525 5.4525 5.8839 5.8839 6.5317 6.5317 6.9021 6.9021 8.2593 8.2593 8.4837 8.4837 9.1753 9.1753 9.3557 9.3557 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 = 0.1667-0.1460-0.1286 ( 5419 PWs) bands (ev): -28.1054 -28.1054 -28.1023 -28.1023 -10.9560 -10.9560 -10.9373 -10.9373 -9.8615 -9.8615 -9.8306 -9.8306 -9.7850 -9.7850 -9.7707 -9.7707 -3.5554 -3.5554 -3.1842 -3.1842 -0.3688 -0.3688 0.2324 0.2324 3.5809 3.5809 3.8804 3.8804 4.3938 4.3938 4.6845 4.6845 5.8825 5.8825 6.0751 6.0751 6.8090 6.8090 7.0080 7.0080 8.0880 8.0880 8.3491 8.3491 9.0724 9.0724 9.2257 9.2257 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 = 0.1667-0.1460 0.1889 ( 5426 PWs) bands (ev): -28.1053 -28.1053 -28.1024 -28.1024 -10.9538 -10.9538 -10.9395 -10.9395 -9.8567 -9.8567 -9.8353 -9.8353 -9.7838 -9.7838 -9.7723 -9.7723 -3.4786 -3.4786 -3.2768 -3.2768 -0.3334 -0.3334 0.2320 0.2320 3.6043 3.6043 3.9315 3.9315 4.0806 4.0806 4.8201 4.8201 5.8960 5.8960 6.1956 6.1956 6.5752 6.5752 7.2498 7.2498 8.2059 8.2059 8.3589 8.3589 8.9927 8.9927 9.4375 9.4375 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 = 0.1667-0.2919 0.0603 ( 5411 PWs) bands (ev): -28.1049 -28.1049 -28.1018 -28.1018 -10.9602 -10.9602 -10.9451 -10.9451 -9.8686 -9.8686 -9.8512 -9.8512 -9.7887 -9.7887 -9.7684 -9.7684 -3.3914 -3.3914 -2.9533 -2.9533 -0.5701 -0.5701 -0.1175 -0.1175 3.5468 3.5468 4.0051 4.0051 4.1450 4.1450 4.9541 4.9541 5.4653 5.4653 5.8455 5.8455 6.1656 6.1656 6.9903 6.9903 8.1777 8.1777 8.5221 8.5221 9.0762 9.0762 9.9621 9.9621 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 = 0.1667-0.2919-0.0984 ( 5409 PWs) bands (ev): -28.1048 -28.1048 -28.1018 -28.1018 -10.9605 -10.9605 -10.9449 -10.9449 -9.8693 -9.8693 -9.8503 -9.8503 -9.7887 -9.7887 -9.7686 -9.7686 -3.3536 -3.3536 -3.0147 -3.0147 -0.4476 -0.4476 -0.1882 -0.1882 3.6961 3.6961 3.9017 3.9017 3.9722 3.9722 4.5331 4.5331 5.7909 5.7909 6.1004 6.1004 6.4601 6.4601 6.8561 6.8561 8.1840 8.1840 8.3248 8.3248 8.9740 8.9740 10.0798 10.0798 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 = 0.1667-0.2919 0.2191 ( 5411 PWs) bands (ev): -28.1048 -28.1048 -28.1018 -28.1018 -10.9584 -10.9584 -10.9469 -10.9469 -9.8655 -9.8655 -9.8537 -9.8537 -9.7871 -9.7871 -9.7708 -9.7708 -3.2908 -3.2908 -3.0900 -3.0900 -0.4448 -0.4448 -0.1578 -0.1578 3.4950 3.4950 3.8415 3.8415 4.1357 4.1357 4.6075 4.6075 5.6833 5.6833 6.1135 6.1135 6.5013 6.5013 7.0839 7.0839 8.2361 8.2361 8.5299 8.5299 8.8983 8.8983 9.7353 9.7353 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 0.4379-0.2493 ( 5402 PWs) bands (ev): -28.1045 -28.1045 -28.1016 -28.1016 -10.9618 -10.9618 -10.9498 -10.9498 -9.8724 -9.8724 -9.8621 -9.8621 -9.7884 -9.7884 -9.7680 -9.7680 -3.2356 -3.2356 -2.9118 -2.9118 -0.7418 -0.7418 -0.1546 -0.1546 3.4845 3.4845 4.0110 4.0110 4.0822 4.0822 4.5082 4.5082 5.5205 5.5205 5.8294 5.8294 6.4797 6.4797 6.7117 6.7117 8.4134 8.4134 8.7706 8.7706 9.2789 9.2789 9.6859 9.6859 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 = 0.3333-0.0000-0.1587 ( 5418 PWs) bands (ev): -28.1024 -28.1024 -28.1007 -28.1007 -10.9613 -10.9613 -10.9512 -10.9512 -9.8553 -9.8553 -9.8351 -9.8351 -9.8090 -9.8090 -9.8030 -9.8030 -2.9662 -2.9662 -2.6867 -2.6867 -0.8781 -0.8781 -0.6233 -0.6233 3.0743 3.0743 4.2299 4.2299 4.8779 4.8779 5.0981 5.0981 5.3178 5.3178 5.3849 5.3849 6.3810 6.3810 6.6246 6.6246 7.9966 7.9966 8.1910 8.1910 8.5785 8.5785 9.4033 9.4033 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 = 0.3333-0.1460 0.0302 ( 5423 PWs) bands (ev): -28.1022 -28.1022 -28.1004 -28.1004 -10.9643 -10.9643 -10.9520 -10.9520 -9.8555 -9.8555 -9.8318 -9.8318 -9.8188 -9.8188 -9.8077 -9.8077 -2.9933 -2.9933 -2.4900 -2.4900 -0.9242 -0.9242 -0.6477 -0.6477 2.9314 2.9314 3.8828 3.8828 4.4090 4.4090 4.9782 4.9782 5.5775 5.5775 5.8296 5.8296 6.1620 6.1620 6.4842 6.4842 7.9234 7.9234 8.0545 8.0545 9.2280 9.2280 9.6894 9.6894 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 = 0.3333-0.1460-0.1286 ( 5414 PWs) bands (ev): -28.1021 -28.1021 -28.1004 -28.1004 -10.9635 -10.9635 -10.9530 -10.9530 -9.8548 -9.8548 -9.8348 -9.8348 -9.8167 -9.8167 -9.8073 -9.8073 -2.9123 -2.9123 -2.6076 -2.6076 -0.8861 -0.8861 -0.6474 -0.6474 3.1338 3.1338 3.6851 3.6851 4.6198 4.6198 4.9401 4.9401 5.1997 5.1997 5.5954 5.5954 6.2676 6.2676 6.6695 6.6695 7.7918 7.7918 8.1913 8.1913 9.3294 9.3294 9.8251 9.8251 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 = 0.3333-0.1460 0.1889 ( 5423 PWs) bands (ev): -28.1021 -28.1021 -28.1004 -28.1004 -10.9624 -10.9624 -10.9542 -10.9542 -9.8538 -9.8538 -9.8375 -9.8375 -9.8154 -9.8154 -9.8068 -9.8068 -2.8611 -2.8611 -2.6689 -2.6689 -0.8798 -0.8798 -0.6454 -0.6454 3.1996 3.1996 3.7169 3.7169 4.4584 4.4584 4.8610 4.8610 5.3079 5.3079 5.6178 5.6178 6.1503 6.1503 6.6109 6.6109 7.9202 7.9202 8.6237 8.6237 9.3562 9.3562 9.7443 9.7443 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 = 0.3333-0.2919 0.0603 ( 5416 PWs) bands (ev): -28.1016 -28.1016 -28.0998 -28.0998 -10.9667 -10.9667 -10.9580 -10.9580 -9.8570 -9.8570 -9.8444 -9.8444 -9.8255 -9.8255 -9.8081 -9.8081 -2.8155 -2.8155 -2.3847 -2.3847 -0.9355 -0.9355 -0.7577 -0.7577 3.0462 3.0462 3.4391 3.4391 4.2058 4.2058 4.4717 4.4717 5.0636 5.0636 5.6816 5.6816 5.8554 5.8554 6.2864 6.2864 8.3661 8.3661 9.0943 9.0943 9.5097 9.5097 10.1315 10.1315 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 = 0.3333-0.2919-0.0984 ( 5411 PWs) bands (ev): -28.1016 -28.1016 -28.0999 -28.0999 -10.9668 -10.9668 -10.9579 -10.9579 -9.8571 -9.8571 -9.8447 -9.8447 -9.8248 -9.8248 -9.8083 -9.8083 -2.7733 -2.7733 -2.4531 -2.4531 -0.9000 -0.9000 -0.7552 -0.7552 3.0628 3.0628 3.4283 3.4283 4.3481 4.3481 4.4669 4.4669 4.8893 4.8893 5.3771 5.3771 5.9559 5.9559 6.4427 6.4427 8.3990 8.3990 8.9353 8.9353 9.6739 9.6739 10.5554 10.5554 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 = 0.3333-0.2919 0.2191 ( 5435 PWs) bands (ev): -28.1016 -28.1016 -28.0999 -28.0999 -10.9658 -10.9658 -10.9590 -10.9590 -9.8571 -9.8571 -9.8463 -9.8463 -9.8226 -9.8226 -9.8089 -9.8089 -2.7370 -2.7370 -2.4980 -2.4980 -0.8886 -0.8886 -0.7562 -0.7562 2.9436 2.9436 3.6137 3.6137 4.2333 4.2333 4.5057 4.5057 4.9060 4.9060 5.4096 5.4096 5.8558 5.8558 6.5058 6.5058 8.6010 8.6010 9.1472 9.1472 9.6448 9.6448 9.9164 9.9164 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 0.4379-0.2493 ( 5426 PWs) bands (ev): -28.1013 -28.1013 -28.0996 -28.0996 -10.9681 -10.9681 -10.9610 -10.9610 -9.8612 -9.8612 -9.8526 -9.8526 -9.8240 -9.8240 -9.8071 -9.8071 -2.7066 -2.7066 -2.3444 -2.3444 -0.9064 -0.9064 -0.8553 -0.8553 2.8925 2.8925 3.6639 3.6639 4.0343 4.0343 4.2398 4.2398 4.7452 4.7452 5.3890 5.3890 5.8360 5.8360 6.3540 6.3540 8.6654 8.6654 9.0221 9.0221 9.9864 9.9864 10.5010 10.5010 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 7.6628 ev ! total energy = -220.35757388 Ry Harris-Foulkes estimate = -220.35757389 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -25.54056208 Ry hartree contribution = 27.58269136 Ry xc contribution = -85.88799981 Ry ewald contribution = -136.51162640 Ry smearing contrib. (-TS) = -0.00007696 Ry convergence has been achieved in 9 iterations Writing output data file SrSb2.save init_run : 2.69s CPU 2.78s WALL ( 1 calls) electrons : 68.90s CPU 69.94s WALL ( 1 calls) Called by init_run: wfcinit : 1.95s CPU 1.99s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 57.07s CPU 57.98s WALL ( 10 calls) sum_band : 10.60s CPU 10.72s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.22s CPU 1.24s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.24s WALL ( 1176 calls) cegterg : 52.21s CPU 52.83s WALL ( 560 calls) Called by sum_band: sum_band:bec : 3.59s CPU 3.50s WALL ( 560 calls) addusdens : 0.88s CPU 0.87s WALL ( 10 calls) Called by *egterg: h_psi : 31.69s CPU 32.14s WALL ( 2669 calls) s_psi : 3.24s CPU 3.25s WALL ( 2669 calls) g_psi : 0.09s CPU 0.09s WALL ( 2053 calls) cdiaghg : 13.64s CPU 13.63s WALL ( 2557 calls) cegterg:over : 1.78s CPU 1.77s WALL ( 2053 calls) cegterg:upda : 1.60s CPU 1.72s WALL ( 2053 calls) cegterg:last : 0.52s CPU 0.49s WALL ( 560 calls) cdiaghg:chol : 0.77s CPU 0.81s WALL ( 2557 calls) cdiaghg:inve : 0.49s CPU 0.49s WALL ( 2557 calls) cdiaghg:para : 0.67s CPU 0.77s WALL ( 5114 calls) Called by h_psi: h_psi:vloc : 24.50s CPU 25.00s WALL ( 2669 calls) h_psi:vnl : 7.07s CPU 7.03s WALL ( 2669 calls) add_vuspsi : 3.80s CPU 3.78s WALL ( 2669 calls) General routines calbec : 4.31s CPU 4.30s WALL ( 3229 calls) fft : 0.08s CPU 0.09s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 26.99s CPU 27.59s WALL ( 355488 calls) interpolate : 0.02s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 11.46s CPU 11.71s WALL ( 355872 calls) PWSCF : 1m16.24s CPU 1m19.93s WALL This run was terminated on: 21:12:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=