Program PWSCF v.5.1.1 starts on 11Oct2015 at 23:55:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 30 9 1898 1039 171 Max 46 31 10 1902 1057 175 Sum 2163 1451 437 91181 50317 8325 bravais-lattice index = 14 lattice parameter (alat) = 7.6666 a.u. unit-cell volume = 938.3748 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.666618 celldm(2)= 1.525331 celldm(3)= 1.527138 celldm(4)= 0.105701 celldm(5)= -0.324378 celldm(6)= -0.326864 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.498576 1.441546 0.000000 ) a(3) = ( -0.495370 -0.000528 1.444562 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.345862 0.343047 ) b(2) = ( 0.000000 0.693699 0.000254 ) b(3) = ( 0.000000 0.000000 0.692251 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Re read from file: /home/autes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Re 15.00 186.20700 Re( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 52 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1730628), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3461257), wk = 0.0104167 k( 4) = ( 0.0000000 0.1734249 0.0000634), wk = 0.0208333 k( 5) = ( 0.0000000 0.1734249 0.1731262), wk = 0.0208333 k( 6) = ( 0.0000000 0.1734249 -0.3460623), wk = 0.0208333 k( 7) = ( 0.0000000 0.1734249 -0.1729995), wk = 0.0208333 k( 8) = ( 0.0000000 -0.3468497 -0.0001268), wk = 0.0104167 k( 9) = ( 0.0000000 -0.3468497 0.1729361), wk = 0.0208333 k( 10) = ( 0.0000000 -0.3468497 -0.3462525), wk = 0.0104167 k( 11) = ( 0.1666667 0.0576437 0.0571745), wk = 0.0208333 k( 12) = ( 0.1666667 0.0576437 0.2302373), wk = 0.0208333 k( 13) = ( 0.1666667 0.0576437 -0.2889512), wk = 0.0208333 k( 14) = ( 0.1666667 0.0576437 -0.1158884), wk = 0.0208333 k( 15) = ( 0.1666667 0.2310685 0.0572379), wk = 0.0208333 k( 16) = ( 0.1666667 0.2310685 0.2303007), wk = 0.0208333 k( 17) = ( 0.1666667 0.2310685 -0.2888878), wk = 0.0208333 k( 18) = ( 0.1666667 0.2310685 -0.1158250), wk = 0.0208333 k( 19) = ( 0.1666667 -0.2892061 0.0570477), wk = 0.0208333 k( 20) = ( 0.1666667 -0.2892061 0.2301105), wk = 0.0208333 k( 21) = ( 0.1666667 -0.2892061 -0.2890780), wk = 0.0208333 k( 22) = ( 0.1666667 -0.2892061 -0.1160151), wk = 0.0208333 k( 23) = ( 0.1666667 -0.1157812 0.0571111), wk = 0.0208333 k( 24) = ( 0.1666667 -0.1157812 0.2301739), wk = 0.0208333 k( 25) = ( 0.1666667 -0.1157812 -0.2890146), wk = 0.0208333 k( 26) = ( 0.1666667 -0.1157812 -0.1159518), wk = 0.0208333 k( 27) = ( 0.3333333 0.1152873 0.1143490), wk = 0.0208333 k( 28) = ( 0.3333333 0.1152873 0.2874118), wk = 0.0208333 k( 29) = ( 0.3333333 0.1152873 -0.2317767), wk = 0.0208333 k( 30) = ( 0.3333333 0.1152873 -0.0587139), wk = 0.0208333 k( 31) = ( 0.3333333 0.2887122 0.1144123), wk = 0.0208333 k( 32) = ( 0.3333333 0.2887122 0.2874752), wk = 0.0208333 k( 33) = ( 0.3333333 0.2887122 -0.2317133), wk = 0.0208333 k( 34) = ( 0.3333333 0.2887122 -0.0586505), wk = 0.0208333 k( 35) = ( 0.3333333 -0.2315624 0.1142222), wk = 0.0208333 k( 36) = ( 0.3333333 -0.2315624 0.2872850), wk = 0.0208333 k( 37) = ( 0.3333333 -0.2315624 -0.2319035), wk = 0.0208333 k( 38) = ( 0.3333333 -0.2315624 -0.0588407), wk = 0.0208333 k( 39) = ( 0.3333333 -0.0581375 0.1142856), wk = 0.0208333 k( 40) = ( 0.3333333 -0.0581375 0.2873484), wk = 0.0208333 k( 41) = ( 0.3333333 -0.0581375 -0.2318401), wk = 0.0208333 k( 42) = ( 0.3333333 -0.0581375 -0.0587773), wk = 0.0208333 k( 43) = ( -0.5000000 -0.1729310 -0.1715234), wk = 0.0104167 k( 44) = ( -0.5000000 -0.1729310 0.0015394), wk = 0.0208333 k( 45) = ( -0.5000000 -0.1729310 -0.5176491), wk = 0.0104167 k( 46) = ( -0.5000000 0.0004939 -0.1714601), wk = 0.0208333 k( 47) = ( -0.5000000 0.0004939 0.0016028), wk = 0.0208333 k( 48) = ( -0.5000000 0.0004939 -0.5175857), wk = 0.0208333 k( 49) = ( -0.5000000 0.0004939 -0.3445229), wk = 0.0208333 k( 50) = ( -0.5000000 -0.5197807 -0.1716502), wk = 0.0104167 k( 51) = ( -0.5000000 -0.5197807 0.0014126), wk = 0.0208333 k( 52) = ( -0.5000000 -0.5197807 -0.5177759), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0208333 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 11) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0208333 k( 12) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0208333 k( 13) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0208333 k( 14) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0208333 k( 15) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0208333 k( 16) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0208333 k( 17) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0208333 k( 18) = ( 0.1666667 0.2500000 -0.2500000), wk = 0.0208333 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0208333 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0208333 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0208333 k( 23) = ( 0.1666667 -0.2500000 0.0000000), wk = 0.0208333 k( 24) = ( 0.1666667 -0.2500000 0.2500000), wk = 0.0208333 k( 25) = ( 0.1666667 -0.2500000 -0.5000000), wk = 0.0208333 k( 26) = ( 0.1666667 -0.2500000 -0.2500000), wk = 0.0208333 k( 27) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0208333 k( 29) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0208333 k( 30) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0208333 k( 31) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0208333 k( 32) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0208333 k( 33) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0208333 k( 35) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0208333 k( 36) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0208333 k( 37) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 38) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0208333 k( 39) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0208333 k( 40) = ( 0.3333333 -0.2500000 0.2500000), wk = 0.0208333 k( 41) = ( 0.3333333 -0.2500000 -0.5000000), wk = 0.0208333 k( 42) = ( 0.3333333 -0.2500000 -0.2500000), wk = 0.0208333 k( 43) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 44) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 45) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 46) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 47) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0208333 k( 48) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 49) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0208333 k( 50) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 51) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 52) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 91181 G-vectors FFT dimensions: ( 45, 72, 72) Smooth grid: 50317 G-vectors FFT dimensions: ( 36, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 284, 58) NL pseudopotentials 0.40 Mb ( 142, 184) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.01 Mb ( 1900) G-vector shells 0.01 Mb ( 1869) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 284, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.33 Mb ( 184, 2, 58) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.99965, renormalised to 48.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 72.4 secs per-process dynamical memory: 53.4 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 98.7 secs total energy = -337.10766335 Ry Harris-Foulkes estimate = -337.73959477 Ry estimated scf accuracy < 1.42325789 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 2.0 total cpu time spent up to now is 118.6 secs total energy = -337.39721292 Ry Harris-Foulkes estimate = -337.56288263 Ry estimated scf accuracy < 0.54908352 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 1.5 total cpu time spent up to now is 135.7 secs total energy = -337.46944994 Ry Harris-Foulkes estimate = -337.48036427 Ry estimated scf accuracy < 0.03335547 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.95E-05, avg # of iterations = 2.0 total cpu time spent up to now is 156.6 secs total energy = -337.47342456 Ry Harris-Foulkes estimate = -337.47395416 Ry estimated scf accuracy < 0.00409293 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.53E-06, avg # of iterations = 2.1 total cpu time spent up to now is 174.9 secs total energy = -337.47351186 Ry Harris-Foulkes estimate = -337.47367447 Ry estimated scf accuracy < 0.00097209 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 1.3 total cpu time spent up to now is 191.6 secs total energy = -337.47357448 Ry Harris-Foulkes estimate = -337.47358015 Ry estimated scf accuracy < 0.00009394 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 2.0 total cpu time spent up to now is 211.7 secs total energy = -337.47358907 Ry Harris-Foulkes estimate = -337.47359058 Ry estimated scf accuracy < 0.00001099 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 230.2 secs total energy = -337.47359044 Ry Harris-Foulkes estimate = -337.47359008 Ry estimated scf accuracy < 0.00000209 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 250.8 secs total energy = -337.47359072 Ry Harris-Foulkes estimate = -337.47359085 Ry estimated scf accuracy < 0.00000047 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 270.8 secs total energy = -337.47359083 Ry Harris-Foulkes estimate = -337.47359080 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 293.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6287 PWs) bands (ev): -77.6105 -77.6105 -47.5970 -47.5970 -36.9509 -36.9509 -36.5864 -36.5864 -11.7319 -11.7319 -10.8150 -10.8150 -10.6133 -10.6133 -10.4106 -10.4106 -10.2775 -10.2775 -1.9540 -1.9540 -1.5121 -1.5121 -1.0148 -1.0148 -0.9259 -0.9259 -0.6758 -0.6758 0.0069 0.0069 0.2437 0.2437 1.4037 1.4037 1.8603 1.8603 1.9421 1.9421 2.2309 2.2309 2.2773 2.2773 2.3796 2.3796 2.5216 2.5216 2.7207 2.7207 3.9296 3.9296 5.9444 5.9444 6.2120 6.2120 7.7422 7.7422 8.0564 8.0564 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 0.0000 0.1731 ( 6271 PWs) bands (ev): -77.6105 -77.6105 -47.5970 -47.5970 -36.9509 -36.9509 -36.5863 -36.5863 -11.6587 -11.6497 -10.8651 -10.8323 -10.7100 -10.6416 -10.4462 -10.3988 -10.2806 -10.2714 -1.8359 -1.8300 -1.4270 -1.4043 -1.0435 -1.0045 -0.9634 -0.9234 -0.7173 -0.6897 -0.1125 -0.0953 0.4403 0.4612 1.3073 1.3135 1.7476 1.7878 1.8935 1.9067 2.0385 2.0833 2.2681 2.2900 2.3245 2.3446 2.4934 2.5118 2.7499 2.7574 4.0749 4.1072 5.9169 5.9447 6.1715 6.2174 7.7601 7.7749 8.0621 8.0786 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 0.0000-0.3461 ( 6266 PWs) bands (ev): -77.6105 -77.6105 -47.5970 -47.5970 -36.9509 -36.9509 -36.5863 -36.5863 -11.5561 -11.5561 -10.9023 -10.9023 -10.7532 -10.7532 -10.4334 -10.4334 -10.2603 -10.2603 -1.7240 -1.7240 -1.4111 -1.4111 -0.9985 -0.9985 -0.8463 -0.8463 -0.6037 -0.6037 -0.2930 -0.2930 0.5786 0.5786 1.2160 1.2160 1.5559 1.5559 1.8592 1.8592 1.9264 1.9264 2.2488 2.2488 2.3542 2.3542 2.6001 2.6001 2.7466 2.7466 4.2113 4.2113 5.9287 5.9287 6.1921 6.1921 7.7659 7.7659 8.0652 8.0652 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 0.1734 0.0001 ( 6264 PWs) bands (ev): -77.6105 -77.6105 -47.5970 -47.5970 -36.9509 -36.9509 -36.5863 -36.5863 -11.6562 -11.6462 -10.8985 -10.8731 -10.6300 -10.5979 -10.4720 -10.4388 -10.2832 -10.2591 -1.8332 -1.8236 -1.4431 -1.4054 -1.0410 -1.0079 -0.9583 -0.8984 -0.7202 -0.6748 -0.1031 -0.0804 0.3848 0.4027 1.3030 1.3113 1.7372 1.7527 1.9860 1.9913 2.0891 2.1274 2.2297 2.2338 2.3917 2.4288 2.4924 2.5108 2.6223 2.6452 4.0789 4.1097 5.9099 5.9503 6.1779 6.2132 7.7591 7.7773 8.0702 8.0879 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 0.1734 0.1731 ( 6265 PWs) bands (ev): -77.6105 -77.6105 -47.5970 -47.5970 -36.9509 -36.9509 -36.5863 -36.5863 -11.5824 -11.5674 -10.9320 -10.8971 -10.7054 -10.6094 -10.4830 -10.4349 -10.3179 -10.2787 -1.7168 -1.6946 -1.5188 -1.4820 -1.0520 -1.0082 -0.9572 -0.8737 -0.7326 -0.6617 0.1533 0.1715 0.4225 0.4445 1.1769 1.1838 1.6343 1.6904 1.8697 1.8931 2.0023 2.0389 2.1176 2.1297 2.2992 2.3106 2.5577 2.5693 2.7354 2.7472 4.1951 4.2510 5.9174 5.9640 6.1528 6.2339 7.6415 7.6807 8.0524 8.0854 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 0.1734-0.3461 ( 6279 PWs) bands (ev): -77.6105 -77.6105 -47.5970 -47.5970 -36.9509 -36.9509 -36.5863 -36.5863 -11.4895 -11.4771 -10.9528 -10.9246 -10.7660 -10.7168 -10.4832 -10.4187 -10.3469 -10.2846 -1.6832 -1.6408 -1.5935 -1.5585 -1.0003 -0.9795 -0.8530 -0.8039 -0.5919 -0.5461 0.1403 0.1551 0.6082 0.6185 1.0693 1.0755 1.4122 1.4412 1.7035 1.7650 1.9167 1.9662 2.1130 2.1221 2.3813 2.3942 2.5847 2.5943 2.7383 2.7506 4.3052 4.3530 5.9346 5.9638 6.1674 6.2454 7.5637 7.6016 7.9910 8.0240 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 0.1734-0.1730 ( 6265 PWs) bands (ev): -77.6105 -77.6105 -47.5970 -47.5970 -36.9509 -36.9509 -36.5863 -36.5863 -11.5857 -11.5713 -10.9181 -10.8905 -10.6844 -10.6522 -10.4685 -10.4278 -10.3323 -10.2773 -1.7608 -1.7440 -1.4641 -1.4454 -1.0698 -0.9982 -0.9466 -0.8805 -0.7281 -0.6745 0.1867 0.1986 0.4180 0.4287 1.1716 1.1821 1.6059 1.6653 1.8852 1.9026 2.0151 2.0361 2.1007 2.1240 2.3445 2.3586 2.5325 2.5423 2.7245 2.7323 4.2075 4.2589 5.9139 5.9512 6.1563 6.2467 7.6637 7.7011 8.0201 8.0580 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 = 0.0000-0.3468-0.0001 ( 6268 PWs) bands (ev): -77.6105 -77.6105 -47.5970 -47.5970 -36.9509 -36.9509 -36.5864 -36.5864 -11.5460 -11.5460 -10.9786 -10.9786 -10.6376 -10.6376 -10.4881 -10.4881 -10.2557 -10.2557 -1.7264 -1.7264 -1.3915 -1.3915 -1.0155 -1.0155 -0.8177 -0.8177 -0.6176 -0.6176 -0.2757 -0.2757 0.4913 0.4913 1.2058 1.2058 1.6089 1.6089 1.8642 1.8642 2.0393 2.0393 2.2771 2.2771 2.3394 2.3394 2.5777 2.5777 2.6358 2.6358 4.2106 4.2106 5.9290 5.9290 6.1896 6.1896 7.7804 7.7804 8.0738 8.0738 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 = 0.0000-0.3468 0.1729 ( 6272 PWs) bands (ev): -77.6105 -77.6105 -47.5970 -47.5970 -36.9509 -36.9509 -36.5863 -36.5863 -11.4812 -11.4698 -10.9958 -10.9799 -10.6930 -10.6390 -10.5060 -10.4842 -10.3256 -10.2864 -1.6815 -1.6750 -1.5633 -1.5327 -1.0245 -0.9663 -0.8336 -0.8055 -0.6045 -0.5633 0.1622 0.1900 0.5369 0.5602 1.0623 1.0704 1.4877 1.4970 1.7057 1.7515 1.9299 1.9700 2.1448 2.1613 2.3482 2.3656 2.5858 2.5940 2.7001 2.7105 4.3039 4.3561 5.9391 5.9616 6.1670 6.2403 7.5711 7.6047 7.9976 8.0299 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 = 0.0000-0.3468-0.3463 ( 6308 PWs) bands (ev): -77.6105 -77.6105 -47.5970 -47.5970 -36.9510 -36.9510 -36.5864 -36.5864 -11.3889 -11.3889 -10.9942 -10.9942 -10.7296 -10.7296 -10.5034 -10.5034 -10.3384 -10.3384 -1.8010 -1.8010 -1.5085 -1.5085 -0.9713 -0.9713 -0.7969 -0.7969 -0.3744 -0.3744 0.3753 0.3753 0.6628 0.6628 0.9573 0.9573 1.3352 1.3352 1.4517 1.4517 1.8694 1.8694 2.2260 2.2260 2.4329 2.4329 2.5661 2.5661 2.7067 2.7067 4.3964 4.3964 5.9690 5.9690 6.2226 6.2226 7.4154 7.4154 7.9500 7.9500 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 = 0.1667 0.0576 0.0572 ( 6293 PWs) bands (ev): -77.6105 -77.6105 -47.5972 -47.5972 -36.9533 -36.9532 -36.5861 -36.5861 -11.6355 -11.6247 -10.8293 -10.8146 -10.5950 -10.5218 -10.3704 -10.3332 -10.2512 -10.2217 -1.9059 -1.8994 -1.5395 -1.4624 -1.3338 -1.2591 -1.1774 -1.1021 -0.8480 -0.8341 -0.0391 0.0185 0.2555 0.3216 0.3855 0.4281 1.8183 1.8362 1.9514 1.9661 2.1202 2.1591 2.3086 2.3421 2.4103 2.4373 2.5375 2.5795 2.6959 2.7184 4.0070 4.0222 6.1042 6.2340 6.3900 6.4658 7.7311 7.7592 8.6762 8.7693 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 = 0.1667 0.0576 0.2302 ( 6290 PWs) bands (ev): -77.6105 -77.6105 -47.5972 -47.5972 -36.9533 -36.9532 -36.5861 -36.5861 -11.5324 -11.5154 -10.8805 -10.8500 -10.6953 -10.6106 -10.3763 -10.3351 -10.2459 -10.2262 -1.7726 -1.7647 -1.5071 -1.4404 -1.3159 -1.2356 -1.1387 -1.0632 -0.8532 -0.7974 -0.0880 -0.0501 0.1941 0.2643 0.6521 0.6648 1.5841 1.6040 1.8497 1.8648 2.0066 2.0275 2.1387 2.1466 2.3364 2.3605 2.6202 2.6320 2.7677 2.7930 4.1822 4.1979 6.1010 6.2068 6.3854 6.4239 7.7656 7.7951 8.8467 8.9442 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 = 0.1667 0.0576-0.2890 ( 6282 PWs) bands (ev): -77.6105 -77.6105 -47.5972 -47.5972 -36.9533 -36.9532 -36.5860 -36.5860 -11.4937 -11.4852 -10.8754 -10.8653 -10.7127 -10.6832 -10.3577 -10.3454 -10.2388 -10.2296 -1.7730 -1.7260 -1.5211 -1.4918 -1.2621 -1.2347 -1.1395 -1.0970 -0.7360 -0.7052 -0.0966 -0.0509 0.1924 0.2794 0.6532 0.7355 1.5520 1.5769 1.7423 1.7751 1.8808 1.9152 2.1497 2.1729 2.3440 2.3642 2.6408 2.6598 2.7462 2.7677 4.2510 4.2642 6.1290 6.2091 6.4022 6.4412 7.7481 7.7703 8.8682 8.9709 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 = 0.1667 0.0576-0.1159 ( 6295 PWs) bands (ev): -77.6105 -77.6105 -47.5973 -47.5972 -36.9533 -36.9532 -36.5861 -36.5861 -11.6067 -11.6019 -10.8374 -10.8198 -10.6032 -10.5700 -10.3580 -10.3407 -10.2427 -10.2371 -1.8963 -1.8625 -1.5444 -1.5129 -1.2482 -1.2382 -1.1481 -1.1030 -0.8617 -0.8393 0.0068 0.0321 0.2547 0.3283 0.4220 0.4545 1.7491 1.7847 1.8698 1.8955 2.1505 2.1721 2.2732 2.2845 2.4196 2.4333 2.4905 2.5024 2.7085 2.7228 4.0854 4.1030 6.1271 6.2285 6.3959 6.4709 7.7251 7.7503 8.7269 8.8200 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 = 0.1667 0.2311 0.0572 ( 6285 PWs) bands (ev): -77.6105 -77.6105 -47.5972 -47.5972 -36.9533 -36.9532 -36.5860 -36.5860 -11.5242 -11.5100 -10.9158 -10.9005 -10.6174 -10.5607 -10.4138 -10.3718 -10.2522 -10.2023 -1.7742 -1.7628 -1.5225 -1.4409 -1.3311 -1.2562 -1.0914 -1.0385 -0.8370 -0.8007 -0.0687 -0.0137 0.1848 0.2246 0.5961 0.6104 1.6316 1.6614 1.7922 1.8387 2.0438 2.0539 2.1875 2.2147 2.3852 2.4222 2.5680 2.6206 2.6513 2.6944 4.1901 4.2095 6.1052 6.2084 6.3937 6.4340 7.7511 7.7719 8.8529 8.9611 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 = 0.1667 0.2311 0.2303 ( 6284 PWs) bands (ev): -77.6105 -77.6105 -47.5972 -47.5971 -36.9532 -36.9531 -36.5860 -36.5860 -11.4279 -11.4069 -10.9461 -10.9230 -10.6888 -10.5938 -10.4460 -10.4024 -10.2707 -10.2230 -1.7114 -1.6892 -1.6439 -1.6073 -1.3014 -1.2247 -1.1326 -1.0637 -0.7049 -0.6545 0.0611 0.1334 0.4621 0.4920 0.6174 0.6538 1.4406 1.4756 1.6382 1.6519 1.8087 1.8288 2.1455 2.1561 2.4000 2.4284 2.5559 2.5902 2.7359 2.7481 4.3033 4.3304 6.1070 6.2331 6.3668 6.4667 7.5736 7.6080 8.8389 8.9548 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 = 0.1667 0.2311-0.2889 ( 6277 PWs) bands (ev): -77.6105 -77.6105 -47.5972 -47.5971 -36.9532 -36.9531 -36.5860 -36.5860 -11.3943 -11.3810 -10.9393 -10.9246 -10.6979 -10.6560 -10.4342 -10.4179 -10.2609 -10.2391 -1.7685 -1.7417 -1.6365 -1.5835 -1.2857 -1.2515 -1.1174 -1.0801 -0.5839 -0.5452 0.0838 0.1550 0.4805 0.5296 0.6802 0.7432 1.3888 1.4338 1.5325 1.5556 1.7283 1.7429 2.1247 2.1414 2.4197 2.4386 2.5657 2.5945 2.7266 2.7363 4.3550 4.3802 6.1234 6.2520 6.3759 6.4892 7.5051 7.5395 8.8320 8.9298 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 = 0.1667 0.2311-0.1158 ( 6277 PWs) bands (ev): -77.6105 -77.6105 -47.5972 -47.5971 -36.9533 -36.9531 -36.5860 -36.5860 -11.4981 -11.4891 -10.9233 -10.9046 -10.6077 -10.5763 -10.4150 -10.4002 -10.2421 -10.2294 -1.8084 -1.7678 -1.5283 -1.4910 -1.2738 -1.2305 -1.0918 -1.0565 -0.8172 -0.7917 0.0195 0.0615 0.2578 0.2747 0.6309 0.6423 1.4943 1.5275 1.7731 1.8266 2.0191 2.0435 2.1670 2.2083 2.3119 2.3374 2.5632 2.6017 2.7088 2.7469 4.2387 4.2630 6.1286 6.2100 6.3949 6.4498 7.6875 7.7251 8.8552 8.9430 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 = 0.1667-0.2892 0.0570 ( 6285 PWs) bands (ev): -77.6105 -77.6105 -47.5972 -47.5972 -36.9533 -36.9532 -36.5860 -36.5860 -11.4881 -11.4741 -10.9448 -10.9341 -10.6089 -10.5850 -10.4281 -10.3666 -10.2626 -10.1945 -1.7689 -1.7293 -1.4610 -1.4362 -1.3189 -1.2645 -1.1205 -1.0739 -0.7749 -0.7180 -0.0978 -0.0772 0.2123 0.2330 0.5980 0.6668 1.5985 1.6246 1.7260 1.7579 1.9964 2.0246 2.1571 2.1796 2.3623 2.3875 2.5815 2.6355 2.7068 2.7510 4.2281 4.2371 6.1119 6.2018 6.3960 6.4219 7.7772 7.7891 8.8793 8.9839 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 = 0.1667-0.2892 0.2301 ( 6286 PWs) bands (ev): -77.6105 -77.6105 -47.5972 -47.5971 -36.9532 -36.9531 -36.5861 -36.5861 -11.3965 -11.3762 -10.9608 -10.9447 -10.6738 -10.6144 -10.4615 -10.4172 -10.2781 -10.2205 -1.7621 -1.7153 -1.6080 -1.5976 -1.2988 -1.2534 -1.1007 -1.0802 -0.6309 -0.5941 0.1216 0.1425 0.4459 0.5242 0.6498 0.7157 1.4255 1.4690 1.5514 1.5891 1.7251 1.7477 2.1324 2.1486 2.4462 2.4582 2.5609 2.5935 2.7165 2.7382 4.3303 4.3515 6.1204 6.2330 6.3779 6.4579 7.5437 7.5690 8.8237 8.9303 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 = 0.1667-0.2892-0.2891 ( 6284 PWs) bands (ev): -77.6105 -77.6105 -47.5972 -47.5971 -36.9532 -36.9531 -36.5861 -36.5861 -11.3571 -11.3467 -10.9666 -10.9530 -10.6926 -10.6439 -10.4740 -10.4245 -10.2657 -10.2358 -1.7616 -1.7298 -1.6680 -1.6201 -1.2790 -1.2276 -1.1293 -1.0961 -0.4987 -0.4865 0.1110 0.1675 0.4869 0.5904 0.7114 0.7605 1.3850 1.4030 1.5072 1.5450 1.6342 1.6479 2.1042 2.1097 2.4755 2.4902 2.5423 2.5779 2.7146 2.7308 4.3748 4.3900 6.1266 6.2584 6.3879 6.4832 7.4524 7.4856 8.8345 8.9172 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 = 0.1667-0.2892-0.1160 ( 6277 PWs) bands (ev): -77.6105 -77.6105 -47.5972 -47.5971 -36.9533 -36.9531 -36.5860 -36.5860 -11.4595 -11.4516 -10.9493 -10.9364 -10.6309 -10.5865 -10.4359 -10.3907 -10.2444 -10.2182 -1.7647 -1.6948 -1.5330 -1.5036 -1.2837 -1.2530 -1.1343 -1.0879 -0.7477 -0.7225 0.0446 0.0754 0.2675 0.3019 0.5648 0.6403 1.5890 1.6017 1.6524 1.6702 1.9542 1.9693 2.2042 2.2191 2.2884 2.3046 2.5683 2.6161 2.7036 2.7423 4.2840 4.3085 6.1286 6.2122 6.3948 6.4464 7.6828 7.7163 8.8937 8.9742 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 = 0.1667-0.1158 0.0571 ( 6298 PWs) bands (ev): -77.6105 -77.6105 -47.5973 -47.5972 -36.9533 -36.9532 -36.5861 -36.5861 -11.6111 -11.5992 -10.8463 -10.8353 -10.5854 -10.5391 -10.3878 -10.3261 -10.2787 -10.2069 -1.8877 -1.8602 -1.4739 -1.4378 -1.3371 -1.2782 -1.1646 -1.1138 -0.8787 -0.8302 -0.0300 0.0257 0.2467 0.2881 0.4299 0.4785 1.7417 1.7562 1.9395 1.9603 2.1166 2.1575 2.2746 2.3217 2.3935 2.4467 2.5109 2.5487 2.6914 2.7240 4.0602 4.0796 6.1013 6.2214 6.3804 6.4589 7.7651 7.7749 8.7230 8.8167 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 = 0.1667-0.1158 0.2302 ( 6289 PWs) bands (ev): -77.6105 -77.6105 -47.5972 -47.5972 -36.9533 -36.9532 -36.5861 -36.5861 -11.5114 -11.4940 -10.8787 -10.8598 -10.6898 -10.6312 -10.3997 -10.3243 -10.2794 -10.2150 -1.7894 -1.7438 -1.4808 -1.4489 -1.3214 -1.2828 -1.1321 -1.0909 -0.8372 -0.8011 0.0180 0.0660 0.2666 0.3328 0.5975 0.6219 1.5519 1.6012 1.7225 1.7523 2.0072 2.0376 2.1806 2.2046 2.3434 2.3526 2.5817 2.6073 2.7374 2.7527 4.2221 4.2484 6.1142 6.1986 6.3831 6.4358 7.7345 7.7515 8.8368 8.9261 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 = 0.1667-0.1158-0.2890 ( 6274 PWs) bands (ev): -77.6105 -77.6105 -47.5972 -47.5971 -36.9532 -36.9531 -36.5860 -36.5860 -11.4691 -11.4595 -10.9079 -10.8806 -10.7101 -10.6535 -10.4031 -10.3229 -10.2783 -10.2172 -1.7799 -1.6964 -1.5292 -1.4779 -1.3049 -1.2521 -1.1575 -1.1042 -0.7104 -0.6948 -0.0133 0.0276 0.2395 0.2982 0.6947 0.7639 1.4886 1.4937 1.6210 1.6475 1.9807 1.9946 2.1377 2.1609 2.3144 2.3391 2.6234 2.6488 2.7649 2.7831 4.2618 4.2833 6.1356 6.2138 6.3982 6.4467 7.6894 7.7190 8.8782 8.9646 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 = 0.1667-0.1158-0.1160 ( 6293 PWs) bands (ev): -77.6105 -77.6105 -47.5973 -47.5972 -36.9533 -36.9532 -36.5861 -36.5861 -11.5810 -11.5738 -10.8637 -10.8412 -10.6140 -10.5508 -10.3992 -10.3279 -10.2665 -10.2174 -1.8654 -1.8096 -1.5063 -1.4792 -1.2940 -1.2259 -1.1718 -1.1187 -0.8775 -0.8307 0.0238 0.0627 0.2504 0.3637 0.4308 0.4550 1.6796 1.7121 1.8780 1.9001 2.1258 2.1469 2.2694 2.3058 2.3305 2.3532 2.5183 2.5359 2.7096 2.7262 4.1243 4.1491 6.1230 6.2245 6.3841 6.4662 7.7249 7.7457 8.7876 8.8776 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 = 0.3333 0.1153 0.1143 ( 6287 PWs) bands (ev): -77.6105 -77.6105 -47.5976 -47.5976 -36.9579 -36.9578 -36.5854 -36.5854 -11.4305 -11.4191 -10.8399 -10.8304 -10.5608 -10.5158 -10.3303 -10.3028 -9.9335 -9.9189 -2.1356 -2.0352 -1.8204 -1.7772 -1.6917 -1.6595 -1.3142 -1.2864 -1.2186 -1.1629 -0.8498 -0.8278 0.2552 0.3353 0.4714 0.5632 1.3319 1.3510 1.6829 1.7030 2.0867 2.0920 2.3244 2.3493 2.3852 2.4225 2.5010 2.5417 2.7041 2.7231 4.1927 4.2007 6.7498 6.8340 7.0275 7.0872 7.7397 7.8000 9.6102 9.6570 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 = 0.3333 0.1153 0.2874 ( 6293 PWs) bands (ev): -77.6105 -77.6105 -47.5976 -47.5976 -36.9579 -36.9578 -36.5855 -36.5854 -11.3568 -11.3441 -10.8597 -10.8471 -10.6234 -10.5759 -10.3419 -10.3173 -9.9362 -9.9244 -2.1611 -2.0515 -1.8231 -1.7469 -1.6816 -1.6348 -1.3349 -1.3237 -1.1105 -1.0615 -0.7022 -0.6840 0.2524 0.2723 0.6499 0.6793 1.2069 1.2253 1.5474 1.5682 1.8496 1.8658 2.0977 2.1202 2.3982 2.4297 2.6631 2.6928 2.7751 2.7972 4.3091 4.3149 6.7497 6.8450 7.0189 7.0920 7.7515 7.7924 9.8075 9.8596 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 = 0.3333 0.1153-0.2318 ( 6293 PWs) bands (ev): -77.6105 -77.6105 -47.5976 -47.5976 -36.9579 -36.9578 -36.5854 -36.5854 -11.3762 -11.3652 -10.8495 -10.8402 -10.5954 -10.5687 -10.3374 -10.3259 -9.9346 -9.9235 -2.2012 -2.0604 -1.8545 -1.7597 -1.6559 -1.5365 -1.3008 -1.2782 -1.1801 -1.1568 -0.7346 -0.7146 0.2989 0.3132 0.5866 0.6207 1.2423 1.2660 1.5707 1.5903 1.9610 1.9746 2.1182 2.1326 2.3832 2.4094 2.6029 2.6307 2.7360 2.7549 4.3195 4.3250 6.7754 6.8504 7.0595 7.0925 7.7290 7.7478 9.7495 9.8167 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 = 0.3333 0.1153-0.0587 ( 6283 PWs) bands (ev): -77.6105 -77.6105 -47.5976 -47.5976 -36.9579 -36.9578 -36.5854 -36.5854 -11.4459 -11.4358 -10.8343 -10.8264 -10.5342 -10.5098 -10.3245 -10.3110 -9.9316 -9.9183 -2.1712 -2.0347 -1.8373 -1.7646 -1.6678 -1.5786 -1.3687 -1.3449 -1.2529 -1.2143 -0.8315 -0.8010 0.2586 0.3437 0.4808 0.5777 1.3940 1.4204 1.7223 1.7388 1.9498 1.9804 2.2667 2.2964 2.4023 2.4236 2.5955 2.6341 2.7207 2.7452 4.1796 4.1862 6.7631 6.8740 7.0410 7.1191 7.6915 7.7385 9.5409 9.6017 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 = 0.3333 0.2887 0.1144 ( 6303 PWs) bands (ev): -77.6105 -77.6105 -47.5977 -47.5976 -36.9579 -36.9578 -36.5855 -36.5855 -11.3499 -11.3381 -10.8919 -10.8830 -10.5731 -10.5397 -10.3584 -10.3334 -9.9376 -9.9210 -2.1457 -2.0504 -1.7894 -1.7338 -1.6918 -1.6666 -1.3374 -1.3152 -1.1101 -1.0740 -0.7331 -0.6968 0.2568 0.2907 0.5808 0.6338 1.2637 1.2856 1.5636 1.5945 1.8416 1.8512 2.1532 2.1698 2.4343 2.4506 2.5856 2.6294 2.7509 2.7872 4.2991 4.3049 6.7555 6.8258 7.0474 7.0632 7.7881 7.7949 9.8117 9.8805 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 = 0.3333 0.2887 0.2875 ( 6296 PWs) bands (ev): -77.6105 -77.6105 -47.5976 -47.5976 -36.9579 -36.9578 -36.5854 -36.5854 -11.2896 -11.2770 -10.9053 -10.8968 -10.6058 -10.5654 -10.3847 -10.3627 -9.9412 -9.9267 -2.1867 -2.1026 -1.7951 -1.7565 -1.7114 -1.6730 -1.4748 -1.4402 -0.9881 -0.9508 -0.6267 -0.6051 0.4331 0.5956 0.6271 0.8187 1.1995 1.2051 1.5319 1.5619 1.7476 1.7675 1.9533 1.9697 2.5048 2.5544 2.5839 2.6157 2.7314 2.7480 4.3215 4.3301 6.7475 6.8661 7.0077 7.0826 7.5601 7.5900 9.7285 9.7888 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 = 0.3333 0.2887-0.2317 ( 6299 PWs) bands (ev): -77.6105 -77.6105 -47.5977 -47.5976 -36.9579 -36.9578 -36.5855 -36.5855 -11.3041 -11.2928 -10.9014 -10.8911 -10.5868 -10.5597 -10.3815 -10.3671 -9.9401 -9.9249 -2.2159 -2.1026 -1.8225 -1.7665 -1.6803 -1.5670 -1.3999 -1.3762 -1.0916 -1.0699 -0.6154 -0.5976 0.4346 0.5380 0.6349 0.7776 1.1545 1.1666 1.4908 1.5075 1.8422 1.8871 1.9964 2.0109 2.4807 2.5018 2.5506 2.5789 2.7395 2.7706 4.3502 4.3579 6.7572 6.8826 7.0198 7.1178 7.5603 7.6067 9.7615 9.8145 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 = 0.3333 0.2887-0.0587 ( 6291 PWs) bands (ev): -77.6105 -77.6105 -47.5976 -47.5976 -36.9579 -36.9578 -36.5854 -36.5854 -11.3618 -11.3511 -10.8880 -10.8796 -10.5569 -10.5393 -10.3543 -10.3339 -9.9365 -9.9191 -2.1689 -2.0455 -1.7839 -1.7139 -1.6783 -1.5895 -1.2913 -1.2575 -1.2110 -1.2013 -0.6816 -0.6684 0.1902 0.2079 0.6064 0.6370 1.2951 1.3185 1.5780 1.6270 1.7876 1.8185 1.9766 2.0188 2.5294 2.5491 2.6177 2.6611 2.7840 2.8313 4.3101 4.3158 6.7613 6.8457 7.0533 7.0931 7.7793 7.8167 9.8267 9.8881 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 = 0.3333-0.2316 0.1142 ( 6302 PWs) bands (ev): -77.6105 -77.6105 -47.5977 -47.5976 -36.9579 -36.9578 -36.5855 -36.5855 -11.3782 -11.3665 -10.8768 -10.8645 -10.5528 -10.5290 -10.3533 -10.3349 -9.9377 -9.9193 -2.1591 -2.0386 -1.7977 -1.7718 -1.6692 -1.5781 -1.3996 -1.3334 -1.1218 -1.0795 -0.7598 -0.7578 0.2616 0.2810 0.5960 0.6186 1.1799 1.1909 1.6328 1.6517 1.9648 1.9811 2.2005 2.2165 2.4310 2.4400 2.5460 2.5943 2.7583 2.8012 4.2588 4.2646 6.7609 6.8224 7.0285 7.0518 7.8026 7.8215 9.7383 9.7880 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 = 0.3333-0.2316 0.2873 ( 6309 PWs) bands (ev): -77.6105 -77.6105 -47.5977 -47.5976 -36.9579 -36.9578 -36.5855 -36.5855 -11.3137 -11.3011 -10.8874 -10.8823 -10.6027 -10.5700 -10.3708 -10.3526 -9.9406 -9.9251 -2.1944 -2.0809 -1.7717 -1.7538 -1.6663 -1.6177 -1.5100 -1.4338 -1.0100 -0.9929 -0.6764 -0.6489 0.4112 0.5053 0.6513 0.7707 1.1369 1.1584 1.5600 1.5870 1.8203 1.8555 2.0218 2.0433 2.4303 2.4482 2.6241 2.6493 2.7481 2.7669 4.3072 4.3162 6.7624 6.8453 7.0033 7.0663 7.6365 7.6890 9.7601 9.7999 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 = 0.3333-0.2316-0.2319 ( 6300 PWs) bands (ev): -77.6105 -77.6105 -47.5977 -47.5976 -36.9579 -36.9578 -36.5855 -36.5855 -11.3254 -11.3143 -10.8888 -10.8772 -10.6041 -10.5532 -10.3743 -10.3398 -9.9397 -9.9231 -2.2220 -2.0874 -1.7769 -1.7037 -1.6599 -1.5973 -1.3996 -1.3742 -1.1165 -1.1037 -0.6680 -0.6471 0.3992 0.4638 0.6036 0.6890 1.1453 1.1547 1.5867 1.5995 1.9343 1.9517 2.0176 2.0394 2.4458 2.4650 2.5150 2.5516 2.7717 2.7849 4.3336 4.3415 6.7632 6.8550 7.0297 7.0915 7.6345 7.6772 9.8052 9.8468 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 = 0.3333-0.2316-0.0588 ( 6285 PWs) bands (ev): -77.6105 -77.6105 -47.5976 -47.5976 -36.9579 -36.9578 -36.5854 -36.5854 -11.3886 -11.3779 -10.8676 -10.8646 -10.5597 -10.5272 -10.3494 -10.3178 -9.9367 -9.9171 -2.1761 -2.0317 -1.7706 -1.6963 -1.6585 -1.5779 -1.3389 -1.3189 -1.2303 -1.1816 -0.7594 -0.7389 0.2418 0.2554 0.5341 0.5529 1.3271 1.3549 1.6247 1.6455 1.9438 1.9638 2.0295 2.0537 2.4822 2.5017 2.5873 2.6202 2.7688 2.8040 4.2838 4.2890 6.7580 6.8416 7.0393 7.0822 7.7896 7.8355 9.7804 9.8346 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 = 0.3333-0.0581 0.1143 ( 6284 PWs) bands (ev): -77.6105 -77.6105 -47.5976 -47.5976 -36.9579 -36.9578 -36.5854 -36.5854 -11.4521 -11.4416 -10.8279 -10.8174 -10.5473 -10.5148 -10.3150 -10.3024 -9.9332 -9.9172 -2.1381 -2.0130 -1.8156 -1.7706 -1.6744 -1.6097 -1.4131 -1.3692 -1.2289 -1.1627 -0.8781 -0.8497 0.2437 0.3407 0.4723 0.5926 1.4250 1.4453 1.6475 1.6577 2.0524 2.0712 2.2880 2.3046 2.4259 2.4628 2.5370 2.5538 2.7711 2.7909 4.1421 4.1490 6.7527 6.8379 7.0219 7.0783 7.7605 7.8262 9.5397 9.5770 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 = 0.3333-0.0581 0.2873 ( 6295 PWs) bands (ev): -77.6105 -77.6105 -47.5976 -47.5976 -36.9579 -36.9578 -36.5855 -36.5854 -11.3756 -11.3636 -10.8426 -10.8358 -10.6202 -10.5905 -10.3203 -10.3111 -9.9354 -9.9225 -2.1608 -2.0227 -1.7871 -1.6886 -1.6636 -1.6202 -1.3953 -1.3506 -1.1369 -1.1031 -0.7180 -0.6804 0.1774 0.1915 0.6339 0.6552 1.3020 1.3323 1.5489 1.5748 1.8505 1.8732 1.9587 1.9961 2.4611 2.5003 2.6940 2.7279 2.7992 2.8390 4.2868 4.2910 6.7646 6.8325 7.0361 7.0670 7.8347 7.8710 9.8333 9.8643 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 = 0.3333-0.0581-0.2318 ( 6283 PWs) bands (ev): -77.6105 -77.6105 -47.5976 -47.5976 -36.9579 -36.9578 -36.5854 -36.5854 -11.3924 -11.3823 -10.8439 -10.8288 -10.6081 -10.5667 -10.3248 -10.3044 -9.9340 -9.9216 -2.2019 -2.0422 -1.7924 -1.6830 -1.6522 -1.5812 -1.3180 -1.2931 -1.2307 -1.2095 -0.7180 -0.7122 0.2000 0.2184 0.6169 0.6362 1.2415 1.2600 1.6385 1.6676 1.9142 1.9552 1.9919 2.0129 2.4574 2.4958 2.6447 2.6729 2.8021 2.8337 4.2785 4.2831 6.7733 6.8427 7.0612 7.0886 7.7814 7.7949 9.7574 9.8174 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 = 0.3333-0.0581-0.0588 ( 6299 PWs) bands (ev): -77.6105 -77.6105 -47.5977 -47.5976 -36.9579 -36.9578 -36.5855 -36.5855 -11.4659 -11.4566 -10.8218 -10.8166 -10.5373 -10.5045 -10.3143 -10.2933 -9.9316 -9.9161 -2.1713 -2.0125 -1.8087 -1.7086 -1.6777 -1.6138 -1.4151 -1.3758 -1.2984 -1.2524 -0.8688 -0.8353 0.2618 0.3896 0.4435 0.5947 1.5217 1.5583 1.6720 1.6814 2.0001 2.0312 2.1297 2.1636 2.4595 2.5072 2.6323 2.6630 2.7579 2.7777 4.1262 4.1330 6.7534 6.8830 7.0253 7.1231 7.6968 7.7469 9.4869 9.5443 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 =-0.5000-0.1729-0.1715 ( 6296 PWs) bands (ev): -77.6105 -77.6105 -47.5978 -47.5978 -36.9601 -36.9601 -36.5852 -36.5852 -11.3178 -11.3178 -10.8420 -10.8420 -10.5440 -10.5440 -10.3212 -10.3212 -9.6967 -9.6967 -2.5651 -2.5651 -2.0077 -2.0077 -1.8762 -1.8762 -1.3476 -1.3476 -1.2550 -1.2550 -0.7479 -0.7479 0.3075 0.3075 0.5334 0.5334 1.0460 1.0460 1.5865 1.5865 2.1243 2.1243 2.3091 2.3091 2.3797 2.3797 2.4155 2.4155 2.7046 2.7046 4.2929 4.2929 7.1659 7.1659 7.4043 7.4043 7.8603 7.8603 9.9887 9.9887 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 =-0.5000-0.1729 0.0015 ( 6303 PWs) bands (ev): -77.6105 -77.6105 -47.5978 -47.5978 -36.9602 -36.9602 -36.5852 -36.5852 -11.3166 -11.3154 -10.8453 -10.8408 -10.5420 -10.5333 -10.3318 -10.3264 -9.6969 -9.6963 -2.5697 -2.5663 -1.9935 -1.9817 -1.8637 -1.8445 -1.3846 -1.3651 -1.3240 -1.3030 -0.7489 -0.7276 0.3322 0.4360 0.5229 0.6394 1.1462 1.1615 1.5355 1.5660 1.7482 1.7662 2.1852 2.1951 2.3977 2.4349 2.6206 2.6280 2.7725 2.7967 4.2946 4.3007 7.1781 7.2310 7.3892 7.4379 7.7881 7.8317 9.9266 9.9442 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 =-0.5000-0.1729-0.5176 ( 6298 PWs) bands (ev): -77.6105 -77.6105 -47.5978 -47.5978 -36.9601 -36.9601 -36.5852 -36.5852 -11.3141 -11.3141 -10.8437 -10.8437 -10.5320 -10.5320 -10.3371 -10.3371 -9.6963 -9.6963 -2.5662 -2.5662 -1.9976 -1.9976 -1.8731 -1.8731 -1.4073 -1.4073 -1.2548 -1.2548 -0.6818 -0.6818 0.3348 0.3348 0.5713 0.5713 1.0412 1.0412 1.5196 1.5196 2.1339 2.1339 2.2084 2.2084 2.3218 2.3218 2.4949 2.4949 2.7204 2.7204 4.3361 4.3361 7.2208 7.2208 7.4216 7.4216 7.7867 7.7867 9.9608 9.9608 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 =-0.5000 0.0005-0.1715 ( 6306 PWs) bands (ev): -77.6105 -77.6105 -47.5978 -47.5978 -36.9602 -36.9602 -36.5852 -36.5852 -11.3213 -11.3205 -10.8442 -10.8417 -10.5363 -10.5346 -10.3256 -10.3244 -9.6970 -9.6965 -2.5703 -2.5616 -1.9896 -1.9631 -1.8669 -1.8375 -1.4353 -1.4037 -1.2689 -1.2506 -0.7883 -0.7722 0.3110 0.4341 0.5085 0.6486 1.1009 1.1138 1.5864 1.6115 1.7585 1.7862 2.2599 2.2726 2.4233 2.4390 2.5336 2.5690 2.7954 2.8305 4.2620 4.2678 7.1604 7.1746 7.3589 7.4330 7.8396 7.9219 9.9344 9.9562 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 =-0.5000 0.0005 0.0016 ( 6304 PWs) bands (ev): -77.6105 -77.6105 -47.5978 -47.5978 -36.9602 -36.9602 -36.5852 -36.5852 -11.3271 -11.3254 -10.8461 -10.8456 -10.5289 -10.5272 -10.3212 -10.3202 -9.6965 -9.6960 -2.5751 -2.5640 -1.9749 -1.9249 -1.8708 -1.8118 -1.4950 -1.4770 -1.4123 -1.3831 -0.7784 -0.7464 0.3526 0.5177 0.5933 0.7967 1.3842 1.4131 1.5905 1.6251 1.7095 1.7578 1.8099 1.9063 2.5109 2.5577 2.6882 2.7139 2.7611 2.7881 4.2035 4.2148 7.1635 7.2192 7.3148 7.4136 7.7019 7.8127 9.8001 9.8075 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 =-0.5000 0.0005-0.5176 ( 6303 PWs) bands (ev): -77.6105 -77.6105 -47.5978 -47.5978 -36.9602 -36.9602 -36.5852 -36.5852 -11.3153 -11.3143 -10.8439 -10.8418 -10.5414 -10.5381 -10.3307 -10.3278 -9.6966 -9.6960 -2.5715 -2.5610 -1.9709 -1.9409 -1.8638 -1.8317 -1.4498 -1.4383 -1.3092 -1.2929 -0.7269 -0.7089 0.3475 0.4470 0.5299 0.6503 1.1194 1.1236 1.5451 1.5695 1.7378 1.7718 2.1788 2.2034 2.4031 2.4437 2.5513 2.5880 2.7967 2.8317 4.3114 4.3187 7.1891 7.2389 7.3980 7.4422 7.7845 7.8221 9.9542 9.9663 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 =-0.5000 0.0005-0.3445 ( 6288 PWs) bands (ev): -77.6105 -77.6105 -47.5978 -47.5978 -36.9601 -36.9601 -36.5851 -36.5851 -11.3094 -11.3093 -10.8420 -10.8378 -10.5493 -10.5452 -10.3357 -10.3311 -9.6975 -9.6968 -2.5724 -2.5637 -1.9447 -1.9273 -1.8435 -1.8397 -1.3680 -1.3510 -1.2684 -1.2572 -0.7673 -0.7610 0.3158 0.3313 0.5195 0.5349 1.3147 1.3466 1.5040 1.5373 1.6186 1.6625 1.7220 1.7566 2.5637 2.6066 2.7302 2.7560 2.8328 2.8758 4.3318 4.3395 7.1980 7.2081 7.4333 7.4423 7.9237 7.9329 10.1018 10.1211 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 =-0.5000-0.5198-0.1717 ( 6294 PWs) bands (ev): -77.6105 -77.6105 -47.5978 -47.5978 -36.9601 -36.9601 -36.5852 -36.5852 -11.3240 -11.3240 -10.8436 -10.8436 -10.5277 -10.5277 -10.3287 -10.3287 -9.6965 -9.6965 -2.5616 -2.5616 -1.9868 -1.9868 -1.8533 -1.8533 -1.4480 -1.4480 -1.2089 -1.2089 -0.7643 -0.7643 0.3008 0.3008 0.5791 0.5791 1.0232 1.0232 1.5554 1.5554 2.1350 2.1350 2.3133 2.3133 2.3856 2.3856 2.4192 2.4192 2.7421 2.7421 4.2666 4.2666 7.1607 7.1607 7.3901 7.3901 7.9089 7.9089 9.9719 9.9719 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 =-0.5000-0.5198 0.0014 ( 6302 PWs) bands (ev): -77.6105 -77.6105 -47.5978 -47.5978 -36.9602 -36.9602 -36.5852 -36.5852 -11.3203 -11.3192 -10.8449 -10.8406 -10.5395 -10.5355 -10.3262 -10.3240 -9.6967 -9.6962 -2.5654 -2.5629 -1.9562 -1.9287 -1.8717 -1.8348 -1.4160 -1.4068 -1.3367 -1.3193 -0.7698 -0.7479 0.3358 0.4287 0.5386 0.6552 1.1087 1.1349 1.5558 1.5883 1.7548 1.7792 2.1572 2.1801 2.4100 2.4460 2.6346 2.6531 2.7871 2.8099 4.2762 4.2823 7.1767 7.1949 7.3587 7.4314 7.8284 7.9104 9.9674 9.9766 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 =-0.5000-0.5198-0.5178 ( 6300 PWs) bands (ev): -77.6105 -77.6105 -47.5978 -47.5978 -36.9601 -36.9601 -36.5852 -36.5852 -11.3155 -11.3155 -10.8417 -10.8417 -10.5478 -10.5478 -10.3216 -10.3216 -9.6960 -9.6960 -2.5616 -2.5616 -1.9581 -1.9581 -1.8582 -1.8582 -1.4102 -1.4102 -1.3071 -1.3071 -0.6984 -0.6984 0.3201 0.3201 0.5519 0.5519 1.0454 1.0454 1.5670 1.5670 2.0669 2.0669 2.2392 2.2392 2.3470 2.3470 2.4769 2.4769 2.7529 2.7529 4.3229 4.3229 7.1969 7.1969 7.4048 7.4048 7.8425 7.8425 10.0358 10.0358 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 3.2900 ev ! total energy = -337.47359085 Ry Harris-Foulkes estimate = -337.47359084 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -173.90506371 Ry hartree contribution = 100.86625869 Ry xc contribution = -88.63977298 Ry ewald contribution = -175.79501285 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ReNCl4.save init_run : 9.44s CPU 28.40s WALL ( 1 calls) electrons : 217.37s CPU 221.67s WALL ( 1 calls) Called by init_run: wfcinit : 5.82s CPU 7.90s WALL ( 1 calls) potinit : 0.68s CPU 3.05s WALL ( 1 calls) Called by electrons: c_bands : 179.46s CPU 181.31s WALL ( 11 calls) sum_band : 31.53s CPU 32.34s WALL ( 11 calls) v_of_rho : 0.31s CPU 1.72s WALL ( 12 calls) v_h : 0.03s CPU 0.09s WALL ( 12 calls) v_xc : 0.27s CPU 1.22s WALL ( 12 calls) newd : 5.12s CPU 5.60s WALL ( 12 calls) mix_rho : 1.15s CPU 1.79s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.69s WALL ( 1196 calls) cegterg : 169.62s CPU 171.30s WALL ( 572 calls) Called by sum_band: sum_band:bec : 3.20s CPU 3.36s WALL ( 572 calls) addusdens : 1.99s CPU 2.00s WALL ( 11 calls) Called by *egterg: h_psi : 113.91s CPU 116.19s WALL ( 1781 calls) s_psi : 12.46s CPU 12.50s WALL ( 1781 calls) g_psi : 0.19s CPU 0.18s WALL ( 1157 calls) cdiaghg : 22.30s CPU 23.25s WALL ( 1729 calls) cegterg:over : 10.72s CPU 10.40s WALL ( 1157 calls) cegterg:upda : 2.13s CPU 2.54s WALL ( 1157 calls) cegterg:last : 1.32s CPU 1.53s WALL ( 572 calls) Called by h_psi: h_psi:vloc : 90.39s CPU 91.73s WALL ( 1781 calls) h_psi:vnl : 23.37s CPU 24.23s WALL ( 1781 calls) add_vuspsi : 9.32s CPU 9.85s WALL ( 1781 calls) General routines calbec : 19.66s CPU 19.57s WALL ( 2353 calls) fft : 1.11s CPU 4.25s WALL ( 356 calls) ffts : 0.04s CPU 0.04s WALL ( 92 calls) fftw : 103.58s CPU 105.06s WALL ( 387600 calls) interpolate : 0.28s CPU 0.30s WALL ( 92 calls) Parallel routines fft_scatter : 65.26s CPU 66.32s WALL ( 388048 calls) PWSCF : 3m59.21s CPU 5m18.06s WALL This run was terminated on: 0: 0:35 12Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=