Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 62 45 13 1830 1133 181 Max 64 46 14 1833 1146 186 Sum 2255 1643 489 65921 41039 6565 bravais-lattice index = 14 lattice parameter (alat) = 12.2952 a.u. unit-cell volume = 915.6112 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 48.0000 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)= 12.295245 celldm(2)= 1.000000 celldm(3)= 0.690555 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.700810 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.700810 0.713348 0.000000 ) a(3) = ( 0.000000 0.000000 0.690555 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.982424 -0.000000 ) b(2) = ( 0.000000 1.401840 -0.000000 ) b(3) = ( 0.000000 0.000000 1.448111 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 Sn 14.00 118.71000 Sn( 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2896223), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5792445), wk = 0.0160000 k( 4) = ( 0.0000000 0.2803681 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2803681 0.2896223), wk = 0.0160000 k( 6) = ( 0.0000000 0.2803681 0.5792445), wk = 0.0160000 k( 7) = ( 0.0000000 0.5607361 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.5607361 0.2896223), wk = 0.0160000 k( 9) = ( 0.0000000 0.5607361 0.5792445), wk = 0.0160000 k( 10) = ( 0.2000000 0.1964847 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1964847 0.2896223), wk = 0.0160000 k( 12) = ( 0.2000000 0.1964847 0.5792445), wk = 0.0160000 k( 13) = ( 0.2000000 0.4768528 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.4768528 0.2896223), wk = 0.0160000 k( 15) = ( 0.2000000 0.4768528 0.5792445), wk = 0.0160000 k( 16) = ( 0.2000000 0.7572208 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.7572208 0.2896223), wk = 0.0160000 k( 18) = ( 0.2000000 0.7572208 0.5792445), wk = 0.0160000 k( 19) = ( 0.2000000 -0.3642514 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3642514 0.2896223), wk = 0.0160000 k( 21) = ( 0.2000000 -0.3642514 0.5792445), wk = 0.0160000 k( 22) = ( 0.2000000 -0.0838833 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.0838833 0.2896223), wk = 0.0160000 k( 24) = ( 0.2000000 -0.0838833 0.5792445), wk = 0.0160000 k( 25) = ( 0.4000000 0.3929694 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.3929694 0.2896223), wk = 0.0160000 k( 27) = ( 0.4000000 0.3929694 0.5792445), wk = 0.0160000 k( 28) = ( 0.4000000 0.6733375 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.6733375 0.2896223), wk = 0.0160000 k( 30) = ( 0.4000000 0.6733375 0.5792445), wk = 0.0160000 k( 31) = ( 0.4000000 0.9537055 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.9537055 0.2896223), wk = 0.0160000 k( 33) = ( 0.4000000 0.9537055 0.5792445), wk = 0.0160000 k( 34) = ( 0.4000000 -0.1677667 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.1677667 0.2896223), wk = 0.0160000 k( 36) = ( 0.4000000 -0.1677667 0.5792445), wk = 0.0160000 k( 37) = ( 0.4000000 0.1126014 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.1126014 0.2896223), wk = 0.0160000 k( 39) = ( 0.4000000 0.1126014 0.5792445), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2803681 0.2896223), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2803681 0.5792445), wk = 0.0160000 k( 42) = ( 0.0000000 -0.5607361 0.2896223), wk = 0.0160000 k( 43) = ( 0.0000000 -0.5607361 0.5792445), wk = 0.0160000 k( 44) = ( -0.2000000 -0.1964847 0.2896223), wk = 0.0160000 k( 45) = ( -0.2000000 -0.1964847 0.5792445), wk = 0.0160000 k( 46) = ( -0.2000000 -0.4768528 0.2896223), wk = 0.0160000 k( 47) = ( -0.2000000 -0.4768528 0.5792445), wk = 0.0160000 k( 48) = ( -0.2000000 -0.7572208 0.2896223), wk = 0.0160000 k( 49) = ( -0.2000000 -0.7572208 0.5792445), wk = 0.0160000 k( 50) = ( -0.2000000 0.3642514 0.2896223), wk = 0.0160000 k( 51) = ( -0.2000000 0.3642514 0.5792445), wk = 0.0160000 k( 52) = ( -0.2000000 0.0838833 0.2896223), wk = 0.0160000 k( 53) = ( -0.2000000 0.0838833 0.5792445), wk = 0.0160000 k( 54) = ( -0.4000000 -0.3929694 0.2896223), wk = 0.0160000 k( 55) = ( -0.4000000 -0.3929694 0.5792445), wk = 0.0160000 k( 56) = ( -0.4000000 -0.6733375 0.2896223), wk = 0.0160000 k( 57) = ( -0.4000000 -0.6733375 0.5792445), wk = 0.0160000 k( 58) = ( -0.4000000 -0.9537055 0.2896223), wk = 0.0160000 k( 59) = ( -0.4000000 -0.9537055 0.5792445), wk = 0.0160000 k( 60) = ( -0.4000000 0.1677667 0.2896223), wk = 0.0160000 k( 61) = ( -0.4000000 0.1677667 0.5792445), wk = 0.0160000 k( 62) = ( -0.4000000 -0.1126014 0.2896223), wk = 0.0160000 k( 63) = ( -0.4000000 -0.1126014 0.5792445), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4000000 0.2000000), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0160000 k( 44) = ( -0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 45) = ( -0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 50) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( -0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 53) = ( -0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 54) = ( -0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 55) = ( -0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 56) = ( -0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 57) = ( -0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 58) = ( -0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 59) = ( -0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 60) = ( -0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 61) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 62) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 63) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0160000 Dense grid: 65921 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 41039 G-vectors FFT dimensions: ( 60, 60, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 290, 58) NL pseudopotentials 0.30 Mb ( 145, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1830) G-vector shells 0.01 Mb ( 918) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 290, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.98261, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 6.5 total cpu time spent up to now is 34.1 secs total energy = -466.43353603 Ry Harris-Foulkes estimate = -466.45539814 Ry estimated scf accuracy < 0.05713317 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 3.6 total cpu time spent up to now is 46.4 secs total energy = -466.43702140 Ry Harris-Foulkes estimate = -466.45356236 Ry estimated scf accuracy < 0.03016901 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-05, avg # of iterations = 2.4 total cpu time spent up to now is 57.7 secs total energy = -466.44552339 Ry Harris-Foulkes estimate = -466.44739113 Ry estimated scf accuracy < 0.00496231 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 2.5 total cpu time spent up to now is 68.1 secs total energy = -466.44640690 Ry Harris-Foulkes estimate = -466.44639645 Ry estimated scf accuracy < 0.00005000 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 4.2 total cpu time spent up to now is 82.6 secs total energy = -466.44643232 Ry Harris-Foulkes estimate = -466.44643641 Ry estimated scf accuracy < 0.00001105 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 2.0 total cpu time spent up to now is 93.0 secs total energy = -466.44643389 Ry Harris-Foulkes estimate = -466.44643413 Ry estimated scf accuracy < 0.00000066 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 2.7 total cpu time spent up to now is 105.0 secs total energy = -466.44643407 Ry Harris-Foulkes estimate = -466.44643410 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 2.7 total cpu time spent up to now is 116.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5157 PWs) bands (ev): -27.1691 -27.1691 -27.1454 -27.1454 -13.0660 -13.0660 -12.9989 -12.9989 -12.9618 -12.9618 -12.9547 -12.9547 -12.0564 -12.0564 -12.0140 -12.0140 -11.9491 -11.9491 -11.8938 -11.8938 -11.8884 -11.8884 -11.8757 -11.8757 -10.0246 -10.0246 -9.9279 -9.9279 -8.9413 -8.9413 -8.8420 -8.8420 -8.8129 -8.8129 -8.7364 -8.7364 -0.4852 -0.4852 3.1552 3.1552 6.5144 6.5144 7.0777 7.0777 7.5124 7.5124 8.6461 8.6461 9.3916 9.3916 9.6059 9.6059 10.9861 10.9861 11.1408 11.1408 11.7560 11.7561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4798 0.4798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2896 ( 5153 PWs) bands (ev): -27.1660 -27.1660 -27.1468 -27.1468 -13.0592 -13.0592 -13.0056 -13.0056 -12.9586 -12.9586 -12.9544 -12.9544 -12.0517 -12.0517 -12.0158 -12.0158 -11.9488 -11.9488 -11.9089 -11.9089 -11.8863 -11.8863 -11.8748 -11.8748 -10.0181 -10.0181 -9.9397 -9.9397 -8.9286 -8.9286 -8.8505 -8.8505 -8.8148 -8.8148 -8.7654 -8.7654 -0.1675 -0.1675 3.0124 3.0124 6.1221 6.1221 6.7720 6.7720 7.1204 7.1204 8.7232 8.7232 9.3942 9.3942 9.8648 9.8648 10.1785 10.1785 10.4579 10.4579 12.1983 12.1984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5792 ( 5156 PWs) bands (ev): -27.1586 -27.1586 -27.1513 -27.1513 -13.0418 -13.0418 -13.0216 -13.0216 -12.9547 -12.9547 -12.9536 -12.9536 -12.0402 -12.0402 -12.0240 -12.0240 -11.9462 -11.9462 -11.9236 -11.9236 -11.8886 -11.8886 -11.8777 -11.8777 -9.9989 -9.9989 -9.9689 -9.9689 -8.8977 -8.8977 -8.8632 -8.8632 -8.8244 -8.8244 -8.8146 -8.8146 0.7383 0.7383 2.0382 2.0382 5.9483 5.9483 6.8429 6.8429 7.3216 7.3216 7.8432 7.8432 8.2989 8.2989 9.0226 9.0226 10.6965 10.6965 11.4283 11.4283 12.3197 12.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2804-0.0000 ( 5166 PWs) bands (ev): -27.1679 -27.1679 -27.1462 -27.1462 -13.0660 -13.0660 -12.9999 -12.9999 -12.9614 -12.9614 -12.9553 -12.9553 -12.0563 -12.0563 -12.0168 -12.0168 -11.9489 -11.9489 -11.8947 -11.8947 -11.8874 -11.8874 -11.8757 -11.8757 -10.0190 -10.0190 -9.9374 -9.9374 -8.9345 -8.9345 -8.8468 -8.8468 -8.8223 -8.8223 -8.7396 -8.7396 -0.3262 -0.3262 3.2353 3.2353 5.8777 5.8777 7.2039 7.2039 7.4248 7.4248 8.1414 8.1414 9.3156 9.3156 10.2215 10.2215 10.5934 10.5934 11.0512 11.0512 11.4713 11.4713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2804 0.2896 ( 5163 PWs) bands (ev): -27.1649 -27.1649 -27.1474 -27.1474 -13.0591 -13.0591 -13.0062 -13.0062 -12.9578 -12.9578 -12.9544 -12.9544 -12.0518 -12.0518 -12.0169 -12.0169 -11.9488 -11.9488 -11.9070 -11.9070 -11.8866 -11.8866 -11.8745 -11.8745 -10.0150 -10.0150 -9.9488 -9.9488 -8.9264 -8.9264 -8.8538 -8.8538 -8.8272 -8.8272 -8.7640 -8.7640 -0.0321 -0.0321 3.0315 3.0315 5.9885 5.9885 6.3910 6.3910 7.2697 7.2697 8.1012 8.1012 9.3269 9.3269 10.1945 10.1945 10.7603 10.7603 10.9740 10.9740 11.8541 11.8541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2804 0.5792 ( 5140 PWs) bands (ev): -27.1581 -27.1581 -27.1514 -27.1514 -13.0417 -13.0417 -13.0217 -13.0217 -12.9536 -12.9536 -12.9526 -12.9526 -12.0399 -12.0399 -12.0236 -12.0236 -11.9449 -11.9449 -11.9233 -11.9233 -11.8867 -11.8867 -11.8767 -11.8767 -10.0019 -10.0019 -9.9752 -9.9752 -8.9074 -8.9074 -8.8722 -8.8722 -8.8301 -8.8301 -8.8046 -8.8046 0.8118 0.8118 2.0387 2.0387 5.9793 5.9793 6.7660 6.7660 6.9949 6.9949 7.6880 7.6880 8.6124 8.6124 9.2134 9.2134 11.1680 11.1680 11.4014 11.4014 12.1169 12.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9163 0.9163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5607-0.0000 ( 5159 PWs) bands (ev): -27.1656 -27.1656 -27.1478 -27.1478 -13.0660 -13.0660 -13.0014 -13.0014 -12.9606 -12.9606 -12.9564 -12.9564 -12.0560 -12.0560 -12.0211 -12.0211 -11.9487 -11.9487 -11.8960 -11.8960 -11.8860 -11.8860 -11.8758 -11.8758 -10.0085 -10.0085 -9.9549 -9.9549 -8.9242 -8.9242 -8.8668 -8.8668 -8.8220 -8.8220 -8.7461 -8.7461 -0.0478 -0.0478 3.3649 3.3649 5.3558 5.3558 6.7672 6.7672 7.1510 7.1510 7.7804 7.7804 9.6666 9.6666 10.0279 10.0279 10.6958 10.6958 11.3365 11.3365 11.4209 11.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5607 0.2896 ( 5151 PWs) bands (ev): -27.1630 -27.1630 -27.1487 -27.1487 -13.0590 -13.0590 -13.0072 -13.0072 -12.9565 -12.9565 -12.9547 -12.9547 -12.0521 -12.0521 -12.0187 -12.0187 -11.9489 -11.9489 -11.9041 -11.9041 -11.8870 -11.8870 -11.8740 -11.8740 -10.0088 -10.0088 -9.9650 -9.9650 -8.9256 -8.9256 -8.8672 -8.8672 -8.8323 -8.8323 -8.7647 -8.7647 0.2030 0.2030 3.0503 3.0503 5.6010 5.6010 6.4222 6.4222 6.9948 6.9948 7.6612 7.6612 9.2782 9.2782 10.2211 10.2211 10.9431 10.9431 11.3615 11.3615 11.8063 11.8065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5607 0.5792 ( 5119 PWs) bands (ev): -27.1572 -27.1572 -27.1517 -27.1517 -13.0416 -13.0416 -13.0219 -13.0219 -12.9519 -12.9519 -12.9511 -12.9511 -12.0394 -12.0394 -12.0231 -12.0231 -11.9430 -11.9430 -11.9226 -11.9226 -11.8836 -11.8836 -11.8751 -11.8751 -10.0051 -10.0051 -9.9873 -9.9873 -8.9207 -8.9207 -8.8922 -8.8922 -8.8260 -8.8260 -8.7982 -8.7982 0.9359 0.9359 2.0370 2.0370 6.0180 6.0180 6.6175 6.6175 6.7724 6.7724 7.5036 7.5036 8.7719 8.7719 9.3787 9.3787 11.2353 11.2353 11.8553 11.8553 12.1877 12.1877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1965-0.0000 ( 5166 PWs) bands (ev): -27.1679 -27.1679 -27.1462 -27.1462 -13.0660 -13.0660 -12.9999 -12.9999 -12.9614 -12.9614 -12.9553 -12.9553 -12.0563 -12.0563 -12.0168 -12.0168 -11.9489 -11.9489 -11.8947 -11.8947 -11.8874 -11.8874 -11.8757 -11.8757 -10.0190 -10.0190 -9.9374 -9.9374 -8.9345 -8.9345 -8.8468 -8.8468 -8.8223 -8.8223 -8.7396 -8.7396 -0.3262 -0.3262 3.2353 3.2353 5.8777 5.8777 7.2039 7.2039 7.4248 7.4248 8.1414 8.1414 9.3156 9.3156 10.2215 10.2215 10.5934 10.5934 11.0512 11.0512 11.4713 11.4713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1965 0.2896 ( 5163 PWs) bands (ev): -27.1649 -27.1649 -27.1474 -27.1474 -13.0591 -13.0591 -13.0062 -13.0062 -12.9578 -12.9578 -12.9544 -12.9544 -12.0518 -12.0518 -12.0169 -12.0169 -11.9488 -11.9488 -11.9070 -11.9070 -11.8866 -11.8866 -11.8745 -11.8745 -10.0150 -10.0150 -9.9488 -9.9488 -8.9264 -8.9264 -8.8538 -8.8538 -8.8272 -8.8272 -8.7640 -8.7640 -0.0321 -0.0321 3.0315 3.0315 5.9885 5.9885 6.3910 6.3910 7.2697 7.2697 8.1012 8.1012 9.3269 9.3269 10.1945 10.1945 10.7603 10.7603 10.9740 10.9740 11.8541 11.8541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1965 0.5792 ( 5140 PWs) bands (ev): -27.1581 -27.1581 -27.1514 -27.1514 -13.0417 -13.0417 -13.0217 -13.0217 -12.9536 -12.9536 -12.9526 -12.9526 -12.0399 -12.0399 -12.0236 -12.0236 -11.9449 -11.9449 -11.9233 -11.9233 -11.8867 -11.8867 -11.8767 -11.8767 -10.0019 -10.0019 -9.9752 -9.9752 -8.9074 -8.9074 -8.8722 -8.8722 -8.8301 -8.8301 -8.8046 -8.8046 0.8118 0.8118 2.0387 2.0387 5.9793 5.9793 6.7660 6.7660 6.9949 6.9949 7.6880 7.6880 8.6124 8.6124 9.2134 9.2134 11.1680 11.1680 11.4014 11.4014 12.1169 12.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9163 0.9163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4769-0.0000 ( 5155 PWs) bands (ev): -27.1662 -27.1662 -27.1472 -27.1472 -13.0660 -13.0660 -13.0012 -13.0012 -12.9608 -12.9608 -12.9563 -12.9563 -12.0561 -12.0561 -12.0208 -12.0208 -11.9488 -11.9488 -11.8958 -11.8958 -11.8864 -11.8864 -11.8757 -11.8757 -10.0113 -10.0113 -9.9514 -9.9514 -8.9268 -8.9268 -8.8646 -8.8646 -8.8248 -8.8248 -8.7418 -8.7418 -0.0726 -0.0726 3.4679 3.4679 5.1332 5.1332 7.0214 7.0214 7.2880 7.2880 7.4639 7.4639 9.7988 9.7988 10.1267 10.1267 11.0187 11.0187 11.0759 11.0759 11.2876 11.2876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4769 0.2896 ( 5145 PWs) bands (ev): -27.1636 -27.1636 -27.1482 -27.1482 -13.0591 -13.0591 -13.0071 -13.0071 -12.9568 -12.9568 -12.9545 -12.9545 -12.0522 -12.0522 -12.0185 -12.0185 -11.9488 -11.9488 -11.9044 -11.9044 -11.8869 -11.8869 -11.8741 -11.8741 -10.0109 -10.0109 -9.9621 -9.9621 -8.9247 -8.9247 -8.8691 -8.8691 -8.8315 -8.8315 -8.7642 -8.7642 0.1790 0.1790 3.0909 3.0909 5.4983 5.4983 6.4170 6.4170 7.2954 7.2954 7.5035 7.5035 9.3098 9.3098 10.0831 10.0831 10.9255 10.9255 11.6931 11.6932 11.7644 11.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4769 0.5792 ( 5135 PWs) bands (ev): -27.1574 -27.1574 -27.1515 -27.1515 -13.0415 -13.0415 -13.0218 -13.0218 -12.9523 -12.9523 -12.9508 -12.9508 -12.0395 -12.0395 -12.0230 -12.0230 -11.9429 -11.9429 -11.9227 -11.9227 -11.8836 -11.8836 -11.8751 -11.8751 -10.0056 -10.0056 -9.9855 -9.9855 -8.9208 -8.9208 -8.8799 -8.8799 -8.8372 -8.8372 -8.8000 -8.8000 0.9145 0.9145 2.0257 2.0257 6.2426 6.2426 6.4357 6.4357 6.8606 6.8606 7.4585 7.4585 8.9419 8.9419 9.4011 9.4011 10.6455 10.6455 11.5517 11.5517 12.3112 12.3112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7572-0.0000 ( 5137 PWs) bands (ev): -27.1644 -27.1644 -27.1490 -27.1490 -13.0659 -13.0659 -13.0017 -13.0017 -12.9603 -12.9603 -12.9565 -12.9565 -12.0559 -12.0559 -12.0214 -12.0214 -11.9485 -11.9485 -11.8963 -11.8963 -11.8855 -11.8855 -11.8758 -11.8758 -10.0028 -10.0028 -9.9615 -9.9615 -8.9178 -8.9178 -8.8720 -8.8720 -8.8178 -8.8178 -8.7530 -8.7530 -0.0091 -0.0091 3.2795 3.2795 5.3390 5.3390 6.9787 6.9787 7.2311 7.2311 7.7682 7.7682 9.3790 9.3790 10.0388 10.0388 10.4561 10.4561 11.2739 11.2739 11.4711 11.4711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7572 0.2896 ( 5132 PWs) bands (ev): -27.1621 -27.1621 -27.1496 -27.1496 -13.0590 -13.0590 -13.0074 -13.0074 -12.9564 -12.9564 -12.9548 -12.9548 -12.0520 -12.0520 -12.0189 -12.0189 -11.9489 -11.9489 -11.9036 -11.9036 -11.8874 -11.8874 -11.8739 -11.8739 -10.0046 -10.0046 -9.9706 -9.9706 -8.9246 -8.9246 -8.8726 -8.8726 -8.8258 -8.8258 -8.7675 -8.7675 0.2409 0.2409 3.0142 3.0142 5.6283 5.6283 6.1712 6.1712 7.2683 7.2683 7.7320 7.7320 9.2035 9.2035 10.1899 10.1899 10.7004 10.7004 11.1623 11.1623 11.7824 11.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7572 0.5792 ( 5131 PWs) bands (ev): -27.1569 -27.1569 -27.1521 -27.1521 -13.0416 -13.0416 -13.0220 -13.0220 -12.9520 -12.9520 -12.9508 -12.9508 -12.0393 -12.0393 -12.0231 -12.0231 -11.9431 -11.9431 -11.9225 -11.9225 -11.8837 -11.8837 -11.8752 -11.8752 -10.0039 -10.0039 -9.9905 -9.9905 -8.9278 -8.9278 -8.8953 -8.8953 -8.8229 -8.8229 -8.7900 -8.7900 0.9708 0.9708 2.0590 2.0590 5.9043 5.9043 6.2912 6.2912 6.9223 6.9223 7.5099 7.5099 9.0280 9.0280 9.6194 9.6194 11.1463 11.1463 11.5028 11.5028 12.0340 12.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3643 0.0000 ( 5148 PWs) bands (ev): -27.1652 -27.1652 -27.1489 -27.1489 -13.0658 -13.0658 -13.0006 -13.0006 -12.9608 -12.9608 -12.9556 -12.9556 -12.0559 -12.0559 -12.0177 -12.0177 -11.9482 -11.9482 -11.8955 -11.8955 -11.8860 -11.8860 -11.8759 -11.8759 -10.0072 -10.0072 -9.9516 -9.9516 -8.9192 -8.9192 -8.8553 -8.8553 -8.8167 -8.8167 -8.7569 -8.7569 -0.2249 -0.2249 2.9904 2.9904 6.2489 6.2489 7.1323 7.1323 7.4052 7.4052 8.4454 8.4454 9.1632 9.1632 9.8925 9.8925 10.4562 10.4562 10.9001 10.9002 11.3102 11.3103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3643 0.2896 ( 5145 PWs) bands (ev): -27.1627 -27.1627 -27.1496 -27.1496 -13.0590 -13.0590 -13.0068 -13.0068 -12.9573 -12.9573 -12.9547 -12.9547 -12.0515 -12.0515 -12.0175 -12.0175 -11.9490 -11.9490 -11.9057 -11.9057 -11.8874 -11.8874 -11.8743 -11.8743 -10.0064 -10.0064 -9.9609 -9.9609 -8.9234 -8.9234 -8.8569 -8.8569 -8.8263 -8.8263 -8.7665 -8.7665 0.0648 0.0648 2.9149 2.9149 5.8056 5.8056 6.5302 6.5302 7.3304 7.3304 8.2900 8.2900 9.1580 9.1580 10.3019 10.3019 10.5583 10.5583 11.1205 11.1205 11.6632 11.6632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3643 0.5792 ( 5148 PWs) bands (ev): -27.1573 -27.1573 -27.1522 -27.1522 -13.0418 -13.0418 -13.0221 -13.0221 -12.9531 -12.9531 -12.9527 -12.9527 -12.0397 -12.0397 -12.0238 -12.0238 -11.9451 -11.9451 -11.9230 -11.9230 -11.8869 -11.8869 -11.8769 -11.8769 -10.0006 -10.0006 -9.9820 -9.9820 -8.9210 -8.9210 -8.8922 -8.8922 -8.8124 -8.8124 -8.7855 -8.7855 0.8975 0.8975 2.0936 2.0936 5.5288 5.5288 6.3937 6.3937 7.1805 7.1805 7.7828 7.7828 8.9605 8.9605 9.6649 9.6649 11.1154 11.1154 11.4603 11.4603 11.7207 11.7207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0839-0.0000 ( 5147 PWs) bands (ev): -27.1674 -27.1674 -27.1472 -27.1472 -13.0658 -13.0658 -12.9995 -12.9995 -12.9614 -12.9614 -12.9549 -12.9549 -12.0562 -12.0562 -12.0148 -12.0148 -11.9485 -11.9485 -11.8944 -11.8944 -11.8872 -11.8872 -11.8758 -11.8758 -10.0171 -10.0171 -9.9371 -9.9371 -8.9303 -8.9303 -8.8440 -8.8440 -8.8135 -8.8135 -8.7488 -8.7488 -0.4107 -0.4107 2.9800 2.9800 6.8339 6.8339 7.1148 7.1148 7.4999 7.4999 8.6419 8.6419 9.3748 9.3748 9.5756 9.5756 10.7658 10.7658 10.8720 10.8720 11.8536 11.8539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5554 0.5554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0839 0.2896 ( 5150 PWs) bands (ev): -27.1645 -27.1645 -27.1482 -27.1482 -13.0591 -13.0591 -13.0061 -13.0061 -12.9583 -12.9583 -12.9544 -12.9544 -12.0514 -12.0514 -12.0163 -12.0163 -11.9489 -11.9489 -11.9078 -11.9078 -11.8868 -11.8868 -11.8746 -11.8746 -10.0127 -10.0127 -9.9478 -9.9478 -8.9258 -8.9258 -8.8456 -8.8456 -8.8250 -8.8250 -8.7644 -8.7644 -0.0971 -0.0971 2.9298 2.9298 5.8204 5.8204 7.1317 7.1317 7.2570 7.2570 8.8567 8.8567 9.0737 9.0737 9.6021 9.6021 10.3655 10.3655 10.9040 10.9040 11.4588 11.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0839 0.5792 ( 5152 PWs) bands (ev): -27.1580 -27.1580 -27.1518 -27.1518 -13.0419 -13.0419 -13.0219 -13.0219 -12.9544 -12.9544 -12.9535 -12.9535 -12.0400 -12.0400 -12.0241 -12.0241 -11.9464 -11.9464 -11.9234 -11.9234 -11.8887 -11.8887 -11.8778 -11.8778 -9.9985 -9.9985 -9.9736 -9.9736 -8.9113 -8.9113 -8.8772 -8.8772 -8.8176 -8.8176 -8.7912 -8.7912 0.7995 0.7995 2.0798 2.0798 5.5727 5.5727 6.6220 6.6220 7.3824 7.3824 7.9243 7.9243 8.6381 8.6381 9.3577 9.3577 10.8067 10.8067 11.4899 11.4899 11.7617 11.7617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6227 0.6227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3930-0.0000 ( 5159 PWs) bands (ev): -27.1656 -27.1656 -27.1478 -27.1478 -13.0660 -13.0660 -13.0014 -13.0014 -12.9606 -12.9606 -12.9564 -12.9564 -12.0560 -12.0560 -12.0211 -12.0211 -11.9487 -11.9487 -11.8960 -11.8960 -11.8860 -11.8860 -11.8758 -11.8758 -10.0085 -10.0085 -9.9549 -9.9549 -8.9242 -8.9242 -8.8668 -8.8668 -8.8220 -8.8220 -8.7461 -8.7461 -0.0478 -0.0478 3.3649 3.3649 5.3558 5.3558 6.7672 6.7672 7.1510 7.1510 7.7804 7.7804 9.6666 9.6666 10.0279 10.0279 10.6958 10.6958 11.3365 11.3365 11.4209 11.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3930 0.2896 ( 5151 PWs) bands (ev): -27.1630 -27.1630 -27.1487 -27.1487 -13.0590 -13.0590 -13.0072 -13.0072 -12.9565 -12.9565 -12.9547 -12.9547 -12.0521 -12.0521 -12.0187 -12.0187 -11.9489 -11.9489 -11.9041 -11.9041 -11.8870 -11.8870 -11.8740 -11.8740 -10.0088 -10.0088 -9.9650 -9.9650 -8.9256 -8.9256 -8.8672 -8.8672 -8.8323 -8.8323 -8.7647 -8.7647 0.2030 0.2030 3.0503 3.0503 5.6010 5.6010 6.4222 6.4222 6.9948 6.9948 7.6612 7.6612 9.2782 9.2782 10.2211 10.2211 10.9431 10.9431 11.3615 11.3615 11.8058 11.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3930 0.5792 ( 5119 PWs) bands (ev): -27.1572 -27.1572 -27.1517 -27.1517 -13.0416 -13.0416 -13.0219 -13.0219 -12.9519 -12.9519 -12.9511 -12.9511 -12.0394 -12.0394 -12.0231 -12.0231 -11.9430 -11.9430 -11.9226 -11.9226 -11.8836 -11.8836 -11.8751 -11.8751 -10.0051 -10.0051 -9.9873 -9.9873 -8.9207 -8.9207 -8.8922 -8.8922 -8.8260 -8.8260 -8.7982 -8.7982 0.9359 0.9359 2.0370 2.0370 6.0180 6.0180 6.6175 6.6175 6.7724 6.7724 7.5036 7.5036 8.7719 8.7719 9.3787 9.3787 11.2353 11.2353 11.8553 11.8553 12.1877 12.1877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6733-0.0000 ( 5137 PWs) bands (ev): -27.1644 -27.1644 -27.1490 -27.1490 -13.0659 -13.0659 -13.0017 -13.0017 -12.9603 -12.9603 -12.9565 -12.9565 -12.0559 -12.0559 -12.0214 -12.0214 -11.9485 -11.9485 -11.8963 -11.8963 -11.8855 -11.8855 -11.8758 -11.8758 -10.0028 -10.0028 -9.9615 -9.9615 -8.9178 -8.9178 -8.8720 -8.8720 -8.8178 -8.8178 -8.7530 -8.7530 -0.0091 -0.0091 3.2795 3.2795 5.3390 5.3390 6.9787 6.9787 7.2311 7.2311 7.7682 7.7682 9.3790 9.3790 10.0388 10.0388 10.4561 10.4561 11.2739 11.2739 11.4711 11.4711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6733 0.2896 ( 5132 PWs) bands (ev): -27.1621 -27.1621 -27.1496 -27.1496 -13.0590 -13.0590 -13.0074 -13.0074 -12.9564 -12.9564 -12.9548 -12.9548 -12.0520 -12.0520 -12.0189 -12.0189 -11.9489 -11.9489 -11.9036 -11.9036 -11.8874 -11.8874 -11.8739 -11.8739 -10.0046 -10.0046 -9.9706 -9.9706 -8.9246 -8.9246 -8.8726 -8.8726 -8.8258 -8.8258 -8.7675 -8.7675 0.2409 0.2409 3.0142 3.0142 5.6283 5.6283 6.1712 6.1712 7.2683 7.2683 7.7320 7.7320 9.2035 9.2035 10.1899 10.1899 10.7004 10.7004 11.1623 11.1623 11.7823 11.7825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6733 0.5792 ( 5131 PWs) bands (ev): -27.1569 -27.1569 -27.1521 -27.1521 -13.0416 -13.0416 -13.0220 -13.0220 -12.9520 -12.9520 -12.9508 -12.9508 -12.0393 -12.0393 -12.0231 -12.0231 -11.9431 -11.9431 -11.9225 -11.9225 -11.8837 -11.8837 -11.8752 -11.8752 -10.0039 -10.0039 -9.9905 -9.9905 -8.9278 -8.9278 -8.8953 -8.8953 -8.8229 -8.8229 -8.7900 -8.7900 0.9708 0.9708 2.0590 2.0590 5.9043 5.9043 6.2912 6.2912 6.9223 6.9223 7.5099 7.5099 9.0280 9.0280 9.6194 9.6194 11.1463 11.1463 11.5028 11.5029 12.0340 12.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9537-0.0000 ( 5154 PWs) bands (ev): -27.1629 -27.1629 -27.1511 -27.1511 -13.0656 -13.0656 -13.0011 -13.0011 -12.9604 -12.9604 -12.9558 -12.9558 -12.0557 -12.0557 -12.0183 -12.0183 -11.9479 -11.9479 -11.8959 -11.8959 -11.8851 -11.8851 -11.8760 -11.8760 -9.9949 -9.9949 -9.9652 -9.9652 -8.9047 -8.9047 -8.8660 -8.8660 -8.8098 -8.8098 -8.7705 -8.7705 -0.1583 -0.1583 2.8581 2.8581 6.2748 6.2748 7.2380 7.2380 7.7014 7.7014 8.6269 8.6269 8.7806 8.7806 9.5119 9.5119 10.4856 10.4856 10.8087 10.8087 11.3516 11.3517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7904 0.7904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9537 0.2896 ( 5122 PWs) bands (ev): -27.1609 -27.1609 -27.1514 -27.1514 -13.0589 -13.0589 -13.0072 -13.0072 -12.9570 -12.9570 -12.9548 -12.9548 -12.0514 -12.0514 -12.0179 -12.0179 -11.9491 -11.9491 -11.9049 -11.9049 -11.8879 -11.8879 -11.8741 -11.8741 -9.9972 -9.9972 -9.9723 -9.9723 -8.9197 -8.9197 -8.8668 -8.8668 -8.8166 -8.8166 -8.7712 -8.7712 0.1285 0.1285 2.8416 2.8416 5.7558 5.7558 6.4481 6.4481 7.4563 7.4563 8.5012 8.5012 9.0908 9.0908 10.3395 10.3395 10.5879 10.5879 11.0870 11.0870 11.1568 11.1568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9537 0.5792 ( 5129 PWs) bands (ev): -27.1565 -27.1565 -27.1529 -27.1529 -13.0418 -13.0418 -13.0223 -13.0223 -12.9531 -12.9531 -12.9524 -12.9524 -12.0396 -12.0396 -12.0239 -12.0239 -11.9452 -11.9452 -11.9228 -11.9228 -11.8870 -11.8870 -11.8770 -11.8770 -9.9986 -9.9986 -9.9875 -9.9875 -8.9280 -8.9280 -8.9009 -8.9009 -8.8031 -8.8031 -8.7772 -8.7772 0.9542 0.9542 2.1289 2.1289 5.3205 5.3205 6.1697 6.1697 7.2220 7.2220 7.8283 7.8283 9.5340 9.5340 10.3026 10.3026 10.3308 10.3308 10.7074 10.7074 12.1462 12.1462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1678-0.0000 ( 5139 PWs) bands (ev): -27.1635 -27.1635 -27.1510 -27.1510 -13.0656 -13.0656 -13.0004 -13.0004 -12.9607 -12.9607 -12.9552 -12.9552 -12.0557 -12.0557 -12.0161 -12.0161 -11.9477 -11.9477 -11.8953 -11.8953 -11.8854 -11.8854 -11.8761 -11.8761 -9.9983 -9.9983 -9.9584 -9.9584 -8.9047 -8.9047 -8.8571 -8.8571 -8.8071 -8.8071 -8.7741 -8.7741 -0.2800 -0.2800 2.7155 2.7155 7.1764 7.1764 7.3432 7.3432 7.6398 7.6398 8.4078 8.4078 8.9653 8.9653 10.1280 10.1280 10.6500 10.6500 10.8844 10.8844 11.0316 11.0316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1678 0.2896 ( 5146 PWs) bands (ev): -27.1614 -27.1614 -27.1513 -27.1513 -13.0589 -13.0589 -13.0068 -13.0068 -12.9577 -12.9577 -12.9546 -12.9546 -12.0511 -12.0511 -12.0170 -12.0170 -11.9491 -11.9491 -11.9063 -11.9063 -11.8877 -11.8877 -11.8744 -11.8744 -9.9987 -9.9987 -9.9660 -9.9660 -8.9181 -8.9181 -8.8584 -8.8584 -8.8175 -8.8175 -8.7692 -8.7692 0.0265 0.0265 2.7795 2.7795 5.6336 5.6336 7.2243 7.2243 7.4451 7.4451 8.8913 8.8913 9.1573 9.1573 9.8168 9.8168 10.4815 10.4815 10.7298 10.7298 11.2959 11.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1678 0.5792 ( 5162 PWs) bands (ev): -27.1568 -27.1568 -27.1530 -27.1530 -13.0420 -13.0420 -13.0223 -13.0223 -12.9540 -12.9540 -12.9534 -12.9534 -12.0398 -12.0398 -12.0242 -12.0242 -11.9466 -11.9466 -11.9230 -11.9230 -11.8889 -11.8889 -11.8780 -11.8780 -9.9959 -9.9959 -9.9831 -9.9831 -8.9240 -8.9240 -8.8990 -8.8990 -8.7953 -8.7953 -8.7750 -8.7750 0.9070 0.9070 2.1494 2.1494 5.1350 5.1350 6.2170 6.2170 7.4922 7.4922 8.0893 8.0893 9.2504 9.2504 9.8086 9.8086 11.0726 11.0726 11.1378 11.1378 11.6003 11.6003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1126-0.0000 ( 5148 PWs) bands (ev): -27.1652 -27.1652 -27.1489 -27.1489 -13.0658 -13.0658 -13.0006 -13.0006 -12.9608 -12.9608 -12.9556 -12.9556 -12.0559 -12.0559 -12.0177 -12.0177 -11.9482 -11.9482 -11.8955 -11.8955 -11.8860 -11.8860 -11.8759 -11.8759 -10.0072 -10.0072 -9.9516 -9.9516 -8.9192 -8.9192 -8.8553 -8.8553 -8.8167 -8.8167 -8.7569 -8.7569 -0.2249 -0.2249 2.9904 2.9904 6.2489 6.2489 7.1323 7.1323 7.4052 7.4052 8.4454 8.4454 9.1632 9.1632 9.8925 9.8925 10.4562 10.4562 10.9001 10.9001 11.3101 11.3102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1126 0.2896 ( 5145 PWs) bands (ev): -27.1627 -27.1627 -27.1496 -27.1496 -13.0590 -13.0590 -13.0068 -13.0068 -12.9573 -12.9573 -12.9547 -12.9547 -12.0515 -12.0515 -12.0175 -12.0175 -11.9490 -11.9490 -11.9057 -11.9057 -11.8874 -11.8874 -11.8743 -11.8743 -10.0064 -10.0064 -9.9609 -9.9609 -8.9234 -8.9234 -8.8569 -8.8569 -8.8263 -8.8263 -8.7665 -8.7665 0.0648 0.0648 2.9149 2.9149 5.8056 5.8056 6.5302 6.5302 7.3304 7.3304 8.2900 8.2900 9.1580 9.1580 10.3019 10.3019 10.5583 10.5583 11.1205 11.1205 11.6632 11.6632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1126 0.5792 ( 5148 PWs) bands (ev): -27.1573 -27.1573 -27.1522 -27.1522 -13.0418 -13.0418 -13.0221 -13.0221 -12.9531 -12.9531 -12.9527 -12.9527 -12.0397 -12.0397 -12.0238 -12.0238 -11.9451 -11.9451 -11.9230 -11.9230 -11.8869 -11.8869 -11.8769 -11.8769 -10.0006 -10.0006 -9.9820 -9.9820 -8.9210 -8.9210 -8.8922 -8.8922 -8.8124 -8.8124 -8.7855 -8.7855 0.8975 0.8975 2.0936 2.0936 5.5288 5.5288 6.3937 6.3937 7.1805 7.1805 7.7828 7.7828 8.9605 8.9605 9.6649 9.6649 11.1154 11.1154 11.4603 11.4603 11.7207 11.7207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2804 0.2896 ( 5163 PWs) bands (ev): -27.1649 -27.1649 -27.1474 -27.1474 -13.0591 -13.0591 -13.0062 -13.0062 -12.9578 -12.9578 -12.9544 -12.9544 -12.0518 -12.0518 -12.0169 -12.0169 -11.9488 -11.9488 -11.9070 -11.9070 -11.8866 -11.8866 -11.8745 -11.8745 -10.0150 -10.0150 -9.9488 -9.9488 -8.9264 -8.9264 -8.8538 -8.8538 -8.8272 -8.8272 -8.7640 -8.7640 -0.0321 -0.0321 3.0315 3.0315 5.9885 5.9885 6.3910 6.3910 7.2697 7.2697 8.1012 8.1012 9.3269 9.3269 10.1945 10.1945 10.7603 10.7603 10.9740 10.9740 11.8541 11.8541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2804 0.5792 ( 5140 PWs) bands (ev): -27.1581 -27.1581 -27.1514 -27.1514 -13.0417 -13.0417 -13.0217 -13.0217 -12.9536 -12.9536 -12.9526 -12.9526 -12.0399 -12.0399 -12.0236 -12.0236 -11.9449 -11.9449 -11.9233 -11.9233 -11.8867 -11.8867 -11.8767 -11.8767 -10.0019 -10.0019 -9.9752 -9.9752 -8.9074 -8.9074 -8.8722 -8.8722 -8.8301 -8.8301 -8.8046 -8.8046 0.8118 0.8118 2.0387 2.0387 5.9793 5.9793 6.7660 6.7660 6.9949 6.9949 7.6880 7.6880 8.6124 8.6124 9.2134 9.2134 11.1680 11.1680 11.4014 11.4014 12.1169 12.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9163 0.9163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5607 0.2896 ( 5151 PWs) bands (ev): -27.1630 -27.1630 -27.1487 -27.1487 -13.0590 -13.0590 -13.0072 -13.0072 -12.9565 -12.9565 -12.9547 -12.9547 -12.0521 -12.0521 -12.0187 -12.0187 -11.9489 -11.9489 -11.9041 -11.9041 -11.8870 -11.8870 -11.8740 -11.8740 -10.0088 -10.0088 -9.9650 -9.9650 -8.9256 -8.9256 -8.8672 -8.8672 -8.8323 -8.8323 -8.7647 -8.7647 0.2030 0.2030 3.0503 3.0503 5.6010 5.6010 6.4222 6.4222 6.9948 6.9948 7.6612 7.6612 9.2782 9.2782 10.2211 10.2211 10.9431 10.9431 11.3615 11.3615 11.8064 11.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5607 0.5792 ( 5119 PWs) bands (ev): -27.1572 -27.1572 -27.1517 -27.1517 -13.0416 -13.0416 -13.0219 -13.0219 -12.9519 -12.9519 -12.9511 -12.9511 -12.0394 -12.0394 -12.0231 -12.0231 -11.9430 -11.9430 -11.9226 -11.9226 -11.8836 -11.8836 -11.8751 -11.8751 -10.0051 -10.0051 -9.9873 -9.9873 -8.9207 -8.9207 -8.8922 -8.8922 -8.8260 -8.8260 -8.7982 -8.7982 0.9359 0.9359 2.0370 2.0370 6.0180 6.0180 6.6175 6.6175 6.7724 6.7724 7.5036 7.5036 8.7719 8.7719 9.3787 9.3787 11.2353 11.2354 11.8553 11.8553 12.1877 12.1877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1965 0.2896 ( 5163 PWs) bands (ev): -27.1649 -27.1649 -27.1474 -27.1474 -13.0591 -13.0591 -13.0062 -13.0062 -12.9578 -12.9578 -12.9544 -12.9544 -12.0518 -12.0518 -12.0169 -12.0169 -11.9488 -11.9488 -11.9070 -11.9070 -11.8866 -11.8866 -11.8745 -11.8745 -10.0150 -10.0150 -9.9488 -9.9488 -8.9264 -8.9264 -8.8538 -8.8538 -8.8272 -8.8272 -8.7640 -8.7640 -0.0321 -0.0321 3.0315 3.0315 5.9885 5.9885 6.3910 6.3910 7.2697 7.2697 8.1012 8.1012 9.3269 9.3269 10.1945 10.1945 10.7603 10.7603 10.9740 10.9740 11.8541 11.8541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1965 0.5792 ( 5140 PWs) bands (ev): -27.1581 -27.1581 -27.1514 -27.1514 -13.0417 -13.0417 -13.0217 -13.0217 -12.9536 -12.9536 -12.9526 -12.9526 -12.0399 -12.0399 -12.0236 -12.0236 -11.9449 -11.9449 -11.9233 -11.9233 -11.8867 -11.8867 -11.8767 -11.8767 -10.0019 -10.0019 -9.9752 -9.9752 -8.9074 -8.9074 -8.8722 -8.8722 -8.8301 -8.8301 -8.8046 -8.8046 0.8118 0.8118 2.0387 2.0387 5.9793 5.9793 6.7660 6.7660 6.9949 6.9949 7.6880 7.6880 8.6124 8.6124 9.2134 9.2134 11.1680 11.1680 11.4014 11.4014 12.1169 12.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9163 0.9163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4769 0.2896 ( 5145 PWs) bands (ev): -27.1636 -27.1636 -27.1482 -27.1482 -13.0591 -13.0591 -13.0071 -13.0071 -12.9568 -12.9568 -12.9545 -12.9545 -12.0522 -12.0522 -12.0185 -12.0185 -11.9488 -11.9488 -11.9044 -11.9044 -11.8869 -11.8869 -11.8741 -11.8741 -10.0109 -10.0109 -9.9621 -9.9621 -8.9247 -8.9247 -8.8691 -8.8691 -8.8315 -8.8315 -8.7642 -8.7642 0.1790 0.1790 3.0909 3.0909 5.4983 5.4983 6.4170 6.4170 7.2954 7.2954 7.5035 7.5035 9.3098 9.3098 10.0831 10.0831 10.9255 10.9255 11.6931 11.6931 11.7644 11.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4769 0.5792 ( 5135 PWs) bands (ev): -27.1574 -27.1574 -27.1515 -27.1515 -13.0415 -13.0415 -13.0218 -13.0218 -12.9523 -12.9523 -12.9508 -12.9508 -12.0395 -12.0395 -12.0230 -12.0230 -11.9429 -11.9429 -11.9227 -11.9227 -11.8836 -11.8836 -11.8751 -11.8751 -10.0056 -10.0056 -9.9855 -9.9855 -8.9208 -8.9208 -8.8799 -8.8799 -8.8372 -8.8372 -8.8000 -8.8000 0.9145 0.9145 2.0257 2.0257 6.2426 6.2426 6.4357 6.4357 6.8606 6.8606 7.4585 7.4585 8.9419 8.9419 9.4011 9.4011 10.6455 10.6455 11.5516 11.5516 12.3112 12.3112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.7572 0.2896 ( 5132 PWs) bands (ev): -27.1621 -27.1621 -27.1496 -27.1496 -13.0590 -13.0590 -13.0074 -13.0074 -12.9564 -12.9564 -12.9548 -12.9548 -12.0520 -12.0520 -12.0189 -12.0189 -11.9489 -11.9489 -11.9036 -11.9036 -11.8874 -11.8874 -11.8739 -11.8739 -10.0046 -10.0046 -9.9706 -9.9706 -8.9246 -8.9246 -8.8726 -8.8726 -8.8258 -8.8258 -8.7675 -8.7675 0.2409 0.2409 3.0142 3.0142 5.6283 5.6283 6.1712 6.1712 7.2683 7.2683 7.7320 7.7320 9.2035 9.2035 10.1899 10.1899 10.7004 10.7004 11.1623 11.1623 11.7824 11.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.7572 0.5792 ( 5131 PWs) bands (ev): -27.1569 -27.1569 -27.1521 -27.1521 -13.0416 -13.0416 -13.0220 -13.0220 -12.9520 -12.9520 -12.9508 -12.9508 -12.0393 -12.0393 -12.0231 -12.0231 -11.9431 -11.9431 -11.9225 -11.9225 -11.8837 -11.8837 -11.8752 -11.8752 -10.0039 -10.0039 -9.9905 -9.9905 -8.9278 -8.9278 -8.8953 -8.8953 -8.8229 -8.8229 -8.7900 -8.7900 0.9708 0.9708 2.0590 2.0590 5.9043 5.9043 6.2912 6.2912 6.9223 6.9223 7.5099 7.5099 9.0280 9.0280 9.6194 9.6194 11.1463 11.1463 11.5028 11.5028 12.0340 12.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3643 0.2896 ( 5145 PWs) bands (ev): -27.1627 -27.1627 -27.1496 -27.1496 -13.0590 -13.0590 -13.0068 -13.0068 -12.9573 -12.9573 -12.9547 -12.9547 -12.0515 -12.0515 -12.0175 -12.0175 -11.9490 -11.9490 -11.9057 -11.9057 -11.8874 -11.8874 -11.8743 -11.8743 -10.0064 -10.0064 -9.9609 -9.9609 -8.9234 -8.9234 -8.8569 -8.8569 -8.8263 -8.8263 -8.7665 -8.7665 0.0648 0.0648 2.9149 2.9149 5.8056 5.8056 6.5302 6.5302 7.3304 7.3304 8.2900 8.2900 9.1580 9.1580 10.3019 10.3019 10.5583 10.5583 11.1205 11.1205 11.6632 11.6632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3643 0.5792 ( 5148 PWs) bands (ev): -27.1573 -27.1573 -27.1522 -27.1522 -13.0418 -13.0418 -13.0221 -13.0221 -12.9531 -12.9531 -12.9527 -12.9527 -12.0397 -12.0397 -12.0238 -12.0238 -11.9451 -11.9451 -11.9230 -11.9230 -11.8869 -11.8869 -11.8769 -11.8769 -10.0006 -10.0006 -9.9820 -9.9820 -8.9210 -8.9210 -8.8922 -8.8922 -8.8124 -8.8124 -8.7855 -8.7855 0.8975 0.8975 2.0936 2.0936 5.5288 5.5288 6.3937 6.3937 7.1805 7.1805 7.7828 7.7828 8.9605 8.9605 9.6649 9.6649 11.1154 11.1154 11.4603 11.4603 11.7207 11.7207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0839 0.2896 ( 5150 PWs) bands (ev): -27.1645 -27.1645 -27.1482 -27.1482 -13.0591 -13.0591 -13.0061 -13.0061 -12.9583 -12.9583 -12.9544 -12.9544 -12.0514 -12.0514 -12.0163 -12.0163 -11.9489 -11.9489 -11.9078 -11.9078 -11.8868 -11.8868 -11.8746 -11.8746 -10.0127 -10.0127 -9.9478 -9.9478 -8.9258 -8.9258 -8.8456 -8.8456 -8.8250 -8.8250 -8.7644 -8.7644 -0.0971 -0.0971 2.9298 2.9298 5.8204 5.8204 7.1317 7.1317 7.2570 7.2570 8.8567 8.8567 9.0737 9.0737 9.6021 9.6021 10.3655 10.3655 10.9040 10.9040 11.4588 11.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0839 0.5792 ( 5152 PWs) bands (ev): -27.1580 -27.1580 -27.1518 -27.1518 -13.0419 -13.0419 -13.0219 -13.0219 -12.9544 -12.9544 -12.9535 -12.9535 -12.0400 -12.0400 -12.0241 -12.0241 -11.9464 -11.9464 -11.9234 -11.9234 -11.8887 -11.8887 -11.8778 -11.8778 -9.9985 -9.9985 -9.9736 -9.9736 -8.9113 -8.9113 -8.8772 -8.8772 -8.8176 -8.8176 -8.7912 -8.7912 0.7995 0.7995 2.0798 2.0798 5.5727 5.5727 6.6220 6.6220 7.3824 7.3824 7.9243 7.9243 8.6381 8.6381 9.3577 9.3577 10.8067 10.8067 11.4899 11.4899 11.7617 11.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6228 0.6228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3930 0.2896 ( 5151 PWs) bands (ev): -27.1630 -27.1630 -27.1487 -27.1487 -13.0590 -13.0590 -13.0072 -13.0072 -12.9565 -12.9565 -12.9547 -12.9547 -12.0521 -12.0521 -12.0187 -12.0187 -11.9489 -11.9489 -11.9041 -11.9041 -11.8870 -11.8870 -11.8740 -11.8740 -10.0088 -10.0088 -9.9650 -9.9650 -8.9256 -8.9256 -8.8672 -8.8672 -8.8323 -8.8323 -8.7647 -8.7647 0.2030 0.2030 3.0503 3.0503 5.6010 5.6010 6.4222 6.4222 6.9948 6.9948 7.6612 7.6612 9.2782 9.2782 10.2211 10.2211 10.9431 10.9431 11.3615 11.3615 11.8064 11.8065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3930 0.5792 ( 5119 PWs) bands (ev): -27.1572 -27.1572 -27.1517 -27.1517 -13.0416 -13.0416 -13.0219 -13.0219 -12.9519 -12.9519 -12.9511 -12.9511 -12.0394 -12.0394 -12.0231 -12.0231 -11.9430 -11.9430 -11.9226 -11.9226 -11.8836 -11.8836 -11.8751 -11.8751 -10.0051 -10.0051 -9.9873 -9.9873 -8.9207 -8.9207 -8.8922 -8.8922 -8.8260 -8.8260 -8.7982 -8.7982 0.9359 0.9359 2.0370 2.0370 6.0180 6.0180 6.6175 6.6175 6.7724 6.7724 7.5036 7.5036 8.7719 8.7719 9.3787 9.3787 11.2353 11.2353 11.8553 11.8553 12.1877 12.1877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.6733 0.2896 ( 5132 PWs) bands (ev): -27.1621 -27.1621 -27.1496 -27.1496 -13.0590 -13.0590 -13.0074 -13.0074 -12.9564 -12.9564 -12.9548 -12.9548 -12.0520 -12.0520 -12.0189 -12.0189 -11.9489 -11.9489 -11.9036 -11.9036 -11.8874 -11.8874 -11.8739 -11.8739 -10.0046 -10.0046 -9.9706 -9.9706 -8.9246 -8.9246 -8.8726 -8.8726 -8.8258 -8.8258 -8.7675 -8.7675 0.2409 0.2409 3.0142 3.0142 5.6283 5.6283 6.1712 6.1712 7.2683 7.2683 7.7320 7.7320 9.2035 9.2035 10.1899 10.1899 10.7004 10.7004 11.1623 11.1623 11.7824 11.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.6733 0.5792 ( 5131 PWs) bands (ev): -27.1569 -27.1569 -27.1521 -27.1521 -13.0416 -13.0416 -13.0220 -13.0220 -12.9520 -12.9520 -12.9508 -12.9508 -12.0393 -12.0393 -12.0231 -12.0231 -11.9431 -11.9431 -11.9225 -11.9225 -11.8837 -11.8837 -11.8752 -11.8752 -10.0039 -10.0039 -9.9905 -9.9905 -8.9278 -8.9278 -8.8953 -8.8953 -8.8229 -8.8229 -8.7900 -8.7900 0.9708 0.9708 2.0590 2.0590 5.9043 5.9043 6.2912 6.2912 6.9223 6.9223 7.5099 7.5099 9.0280 9.0280 9.6194 9.6194 11.1463 11.1463 11.5028 11.5028 12.0341 12.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.9537 0.2896 ( 5122 PWs) bands (ev): -27.1609 -27.1609 -27.1514 -27.1514 -13.0589 -13.0589 -13.0072 -13.0072 -12.9570 -12.9570 -12.9548 -12.9548 -12.0514 -12.0514 -12.0179 -12.0179 -11.9491 -11.9491 -11.9049 -11.9049 -11.8879 -11.8879 -11.8741 -11.8741 -9.9972 -9.9972 -9.9723 -9.9723 -8.9197 -8.9197 -8.8668 -8.8668 -8.8166 -8.8166 -8.7712 -8.7712 0.1285 0.1285 2.8416 2.8416 5.7558 5.7558 6.4481 6.4481 7.4563 7.4563 8.5012 8.5012 9.0908 9.0908 10.3395 10.3395 10.5879 10.5879 11.0870 11.0870 11.1568 11.1568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.9537 0.5792 ( 5129 PWs) bands (ev): -27.1565 -27.1565 -27.1529 -27.1529 -13.0418 -13.0418 -13.0223 -13.0223 -12.9531 -12.9531 -12.9524 -12.9524 -12.0396 -12.0396 -12.0239 -12.0239 -11.9452 -11.9452 -11.9228 -11.9228 -11.8870 -11.8870 -11.8770 -11.8770 -9.9986 -9.9986 -9.9875 -9.9875 -8.9280 -8.9280 -8.9009 -8.9009 -8.8031 -8.8031 -8.7772 -8.7772 0.9542 0.9542 2.1289 2.1289 5.3205 5.3205 6.1697 6.1697 7.2220 7.2220 7.8283 7.8283 9.5340 9.5340 10.3026 10.3026 10.3308 10.3308 10.7074 10.7074 12.1462 12.1463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1678 0.2896 ( 5146 PWs) bands (ev): -27.1614 -27.1614 -27.1513 -27.1513 -13.0589 -13.0589 -13.0068 -13.0068 -12.9577 -12.9577 -12.9546 -12.9546 -12.0511 -12.0511 -12.0170 -12.0170 -11.9491 -11.9491 -11.9063 -11.9063 -11.8877 -11.8877 -11.8744 -11.8744 -9.9987 -9.9987 -9.9660 -9.9660 -8.9181 -8.9181 -8.8584 -8.8584 -8.8175 -8.8175 -8.7692 -8.7692 0.0265 0.0265 2.7795 2.7795 5.6336 5.6336 7.2243 7.2243 7.4451 7.4451 8.8913 8.8913 9.1573 9.1573 9.8168 9.8168 10.4815 10.4815 10.7298 10.7298 11.2959 11.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1678 0.5792 ( 5162 PWs) bands (ev): -27.1568 -27.1568 -27.1530 -27.1530 -13.0420 -13.0420 -13.0223 -13.0223 -12.9540 -12.9540 -12.9534 -12.9534 -12.0398 -12.0398 -12.0242 -12.0242 -11.9466 -11.9466 -11.9230 -11.9230 -11.8889 -11.8889 -11.8780 -11.8780 -9.9959 -9.9959 -9.9831 -9.9831 -8.9240 -8.9240 -8.8990 -8.8990 -8.7953 -8.7953 -8.7750 -8.7750 0.9070 0.9070 2.1494 2.1494 5.1350 5.1350 6.2170 6.2170 7.4922 7.4922 8.0893 8.0893 9.2504 9.2504 9.8086 9.8086 11.0726 11.0726 11.1378 11.1378 11.6003 11.6003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1126 0.2896 ( 5145 PWs) bands (ev): -27.1627 -27.1627 -27.1496 -27.1496 -13.0590 -13.0590 -13.0068 -13.0068 -12.9573 -12.9573 -12.9547 -12.9547 -12.0515 -12.0515 -12.0175 -12.0175 -11.9490 -11.9490 -11.9057 -11.9057 -11.8874 -11.8874 -11.8743 -11.8743 -10.0064 -10.0064 -9.9609 -9.9609 -8.9234 -8.9234 -8.8569 -8.8569 -8.8263 -8.8263 -8.7665 -8.7665 0.0648 0.0648 2.9149 2.9149 5.8056 5.8056 6.5302 6.5302 7.3304 7.3304 8.2900 8.2900 9.1580 9.1580 10.3019 10.3019 10.5583 10.5583 11.1205 11.1205 11.6632 11.6632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1126 0.5792 ( 5148 PWs) bands (ev): -27.1573 -27.1573 -27.1522 -27.1522 -13.0418 -13.0418 -13.0221 -13.0221 -12.9531 -12.9531 -12.9527 -12.9527 -12.0397 -12.0397 -12.0238 -12.0238 -11.9451 -11.9451 -11.9230 -11.9230 -11.8869 -11.8869 -11.8769 -11.8769 -10.0006 -10.0006 -9.9820 -9.9820 -8.9210 -8.9210 -8.8922 -8.8922 -8.8124 -8.8124 -8.7855 -8.7855 0.8975 0.8975 2.0936 2.0936 5.5288 5.5288 6.3937 6.3937 7.1805 7.1805 7.7828 7.7828 8.9605 8.9605 9.6649 9.6649 11.1154 11.1154 11.4603 11.4603 11.7207 11.7207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6450 ev ! total energy = -466.44643409 Ry Harris-Foulkes estimate = -466.44643409 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -186.31829647 Ry hartree contribution = 117.18305900 Ry xc contribution = -132.99454390 Ry ewald contribution = -264.31652315 Ry smearing contrib. (-TS) = -0.00012957 Ry convergence has been achieved in 8 iterations Writing output data file SrSn.save init_run : 3.95s CPU 4.06s WALL ( 1 calls) electrons : 108.65s CPU 109.90s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 3.67s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 93.03s CPU 94.09s WALL ( 9 calls) sum_band : 14.90s CPU 15.04s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.67s CPU 0.71s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 1197 calls) cegterg : 89.80s CPU 90.62s WALL ( 567 calls) Called by sum_band: sum_band:bec : 2.41s CPU 2.43s WALL ( 567 calls) addusdens : 0.45s CPU 0.47s WALL ( 9 calls) Called by *egterg: h_psi : 66.72s CPU 67.39s WALL ( 2673 calls) s_psi : 2.59s CPU 2.56s WALL ( 2673 calls) g_psi : 0.11s CPU 0.10s WALL ( 2043 calls) cdiaghg : 16.79s CPU 17.01s WALL ( 2547 calls) cegterg:over : 2.24s CPU 2.26s WALL ( 2043 calls) cegterg:upda : 1.93s CPU 1.98s WALL ( 2043 calls) cegterg:last : 0.63s CPU 0.63s WALL ( 567 calls) cdiaghg:chol : 0.99s CPU 1.00s WALL ( 2547 calls) cdiaghg:inve : 0.61s CPU 0.62s WALL ( 2547 calls) cdiaghg:para : 1.03s CPU 1.01s WALL ( 5094 calls) Called by h_psi: h_psi:vloc : 61.10s CPU 61.65s WALL ( 2673 calls) h_psi:vnl : 5.50s CPU 5.59s WALL ( 2673 calls) add_vuspsi : 2.80s CPU 2.90s WALL ( 2673 calls) General routines calbec : 3.51s CPU 3.49s WALL ( 3240 calls) fft : 0.10s CPU 0.10s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 67.23s CPU 67.91s WALL ( 431120 calls) interpolate : 0.06s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 19.64s CPU 20.17s WALL ( 431465 calls) PWSCF : 1m57.72s CPU 2m 2.87s WALL This run was terminated on: 21:17:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=