Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 8 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 37 10 3033 1442 222 Max 62 38 11 3040 1470 229 Sum 4423 2709 779 218591 104553 16267 bravais-lattice index = 14 lattice parameter (alat) = 12.3191 a.u. unit-cell volume = 2188.8053 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 12.319124 celldm(2)= 1.122718 celldm(3)= 1.170885 celldm(4)= -0.374283 celldm(5)= -0.263873 celldm(6)= 0.015882 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.017831 1.122577 0.000000 ) a(3) = ( -0.308965 -0.433390 1.042922 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.015884 0.289649 ) b(2) = ( 0.000000 0.890808 0.370179 ) b(3) = ( 0.000000 0.000000 0.958845 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 PseudoPot. # 5 for N read from file: /users/gautes/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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, 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 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2397112), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4794224), wk = 0.0156250 k( 4) = ( 0.0000000 0.2227020 0.0925446), wk = 0.0312500 k( 5) = ( 0.0000000 0.2227020 0.3322558), wk = 0.0312500 k( 6) = ( 0.0000000 0.2227020 -0.3868778), wk = 0.0312500 k( 7) = ( 0.0000000 0.2227020 -0.1471666), wk = 0.0312500 k( 8) = ( 0.0000000 -0.4454039 -0.1850893), wk = 0.0156250 k( 9) = ( 0.0000000 -0.4454039 0.0546219), wk = 0.0312500 k( 10) = ( 0.0000000 -0.4454039 -0.6645117), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0039710 0.0724122), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0039710 0.3121234), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0039710 -0.4070102), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0039710 -0.1672990), wk = 0.0312500 k( 15) = ( 0.2500000 0.2187310 0.1649569), wk = 0.0312500 k( 16) = ( 0.2500000 0.2187310 0.4046681), wk = 0.0312500 k( 17) = ( 0.2500000 0.2187310 -0.3144655), wk = 0.0312500 k( 18) = ( 0.2500000 0.2187310 -0.0747543), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4493749 -0.1126770), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4493749 0.1270342), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4493749 -0.5920994), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4493749 -0.3523882), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2266729 -0.0201324), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2266729 0.2195788), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2266729 -0.4995548), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2266729 -0.2598436), wk = 0.0312500 k( 27) = ( -0.5000000 0.0079419 -0.1448245), wk = 0.0156250 k( 28) = ( -0.5000000 0.0079419 0.0948867), wk = 0.0312500 k( 29) = ( -0.5000000 0.0079419 -0.6242468), wk = 0.0156250 k( 30) = ( -0.5000000 0.2306439 -0.0522798), wk = 0.0312500 k( 31) = ( -0.5000000 0.2306439 0.1874314), wk = 0.0312500 k( 32) = ( -0.5000000 0.2306439 -0.5317022), wk = 0.0312500 k( 33) = ( -0.5000000 0.2306439 -0.2919910), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4374620 -0.3299137), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4374620 -0.0902025), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4374620 -0.8093361), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 218591 G-vectors FFT dimensions: ( 72, 80, 90) Smooth grid: 104553 G-vectors FFT dimensions: ( 60, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 372, 110) NL pseudopotentials 0.83 Mb ( 186, 292) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.02 Mb ( 3040) G-vector shells 0.02 Mb ( 3040) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.50 Mb ( 372, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 0.98 Mb ( 292, 2, 110) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 91.96148, renormalised to 92.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 88.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 28.5 secs total energy = -424.27968877 Ry Harris-Foulkes estimate = -426.16849942 Ry estimated scf accuracy < 2.75806143 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 3.0 total cpu time spent up to now is 47.2 secs total energy = -424.18619739 Ry Harris-Foulkes estimate = -425.94345748 Ry estimated scf accuracy < 3.75508082 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 3.0 total cpu time spent up to now is 63.9 secs total energy = -425.05876535 Ry Harris-Foulkes estimate = -425.36651499 Ry estimated scf accuracy < 0.85614054 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 77.7 secs total energy = -425.19050946 Ry Harris-Foulkes estimate = -425.19593729 Ry estimated scf accuracy < 0.01092936 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 6.3 total cpu time spent up to now is 101.6 secs total energy = -425.19362129 Ry Harris-Foulkes estimate = -425.19515475 Ry estimated scf accuracy < 0.00295181 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-06, avg # of iterations = 4.9 total cpu time spent up to now is 121.9 secs total energy = -425.19431102 Ry Harris-Foulkes estimate = -425.19454220 Ry estimated scf accuracy < 0.00048775 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-07, avg # of iterations = 2.5 total cpu time spent up to now is 138.0 secs total energy = -425.19440179 Ry Harris-Foulkes estimate = -425.19446034 Ry estimated scf accuracy < 0.00013977 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 152.9 secs total energy = -425.19443085 Ry Harris-Foulkes estimate = -425.19443233 Ry estimated scf accuracy < 0.00000453 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-09, avg # of iterations = 2.0 total cpu time spent up to now is 168.6 secs total energy = -425.19443188 Ry Harris-Foulkes estimate = -425.19443198 Ry estimated scf accuracy < 0.00000028 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 2.1 total cpu time spent up to now is 185.2 secs total energy = -425.19443193 Ry Harris-Foulkes estimate = -425.19443198 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 2.0 total cpu time spent up to now is 200.2 secs total energy = -425.19443196 Ry Harris-Foulkes estimate = -425.19443197 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 2.0 total cpu time spent up to now is 215.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13063 PWs) bands (ev): -27.6182 -27.6182 -27.6145 -27.6145 -23.4915 -23.4915 -23.4765 -23.4765 -16.9372 -16.9372 -16.8503 -16.8503 -16.8074 -16.8074 -16.8009 -16.8009 -16.7706 -16.7706 -16.7382 -16.7382 -11.3219 -11.3219 -11.2975 -11.2975 -11.0711 -11.0711 -11.0516 -11.0516 -11.0470 -11.0470 -11.0070 -11.0070 -9.8900 -9.8900 -9.8770 -9.8770 -6.7184 -6.7184 -6.5813 -6.5813 -6.5763 -6.5763 -6.4721 -6.4721 -6.0347 -6.0347 -5.9918 -5.9918 -3.6974 -3.6974 -3.6768 -3.6768 -3.6600 -3.6600 -3.5999 -3.5999 -3.5176 -3.5176 -3.2151 -3.2151 -3.1158 -3.1158 -3.0681 -3.0681 -3.0638 -3.0638 -3.0070 -3.0070 -2.9598 -2.9598 -2.6385 -2.6385 -2.5912 -2.5912 -2.4887 -2.4887 -2.4781 -2.4781 -2.4096 -2.4096 -2.3269 -2.3269 -2.3113 -2.3113 -2.2128 -2.2128 -2.1200 -2.1200 -2.1060 -2.1060 -2.0122 -2.0122 4.1157 4.1157 4.2936 4.2936 4.8909 4.8909 5.1065 5.1065 5.1165 5.1165 5.2697 5.2697 6.0500 6.0500 6.3194 6.3194 6.3534 6.3534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2397 ( 13061 PWs) bands (ev): -27.6177 -27.6177 -27.6150 -27.6150 -23.4915 -23.4915 -23.4765 -23.4765 -16.9276 -16.9276 -16.8662 -16.8662 -16.8137 -16.8137 -16.8012 -16.8012 -16.7586 -16.7586 -16.7369 -16.7369 -11.3207 -11.3207 -11.3016 -11.3016 -11.0719 -11.0719 -11.0553 -11.0553 -11.0425 -11.0425 -11.0160 -11.0160 -9.8802 -9.8802 -9.8672 -9.8672 -6.7236 -6.7236 -6.6061 -6.6061 -6.5508 -6.5508 -6.4731 -6.4731 -6.0330 -6.0330 -6.0015 -6.0015 -3.7485 -3.7485 -3.6662 -3.6662 -3.6498 -3.6498 -3.6303 -3.6303 -3.3965 -3.3965 -3.2113 -3.2113 -3.1782 -3.1782 -3.1180 -3.1180 -3.0700 -3.0700 -2.9431 -2.9431 -2.8951 -2.8951 -2.6625 -2.6625 -2.6186 -2.6186 -2.5736 -2.5736 -2.4533 -2.4533 -2.4130 -2.4130 -2.3383 -2.3383 -2.2605 -2.2605 -2.2287 -2.2287 -2.1698 -2.1698 -2.0318 -2.0318 -2.0187 -2.0187 4.1380 4.1380 4.2584 4.2584 4.8509 4.8509 5.0144 5.0144 5.2037 5.2037 5.3055 5.3055 6.1854 6.1854 6.3269 6.3269 6.3665 6.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4794 ( 13066 PWs) bands (ev): -27.6170 -27.6170 -27.6158 -27.6158 -23.4915 -23.4915 -23.4766 -23.4766 -16.9073 -16.9073 -16.8928 -16.8928 -16.8165 -16.8165 -16.8015 -16.8015 -16.7502 -16.7502 -16.7356 -16.7356 -11.3182 -11.3182 -11.3071 -11.3071 -11.0738 -11.0738 -11.0559 -11.0559 -11.0340 -11.0340 -11.0308 -11.0308 -9.8705 -9.8705 -9.8575 -9.8575 -6.7264 -6.7264 -6.6226 -6.6226 -6.5363 -6.5363 -6.4735 -6.4735 -6.0268 -6.0268 -6.0162 -6.0162 -3.8022 -3.8022 -3.6765 -3.6765 -3.6046 -3.6046 -3.5971 -3.5971 -3.3517 -3.3517 -3.2686 -3.2686 -3.2266 -3.2266 -3.0998 -3.0998 -3.0255 -3.0255 -2.9162 -2.9162 -2.7995 -2.7995 -2.7640 -2.7640 -2.6366 -2.6366 -2.6171 -2.6171 -2.4614 -2.4614 -2.4187 -2.4187 -2.3338 -2.3338 -2.2883 -2.2883 -2.1990 -2.1990 -2.1518 -2.1518 -2.0469 -2.0469 -1.9886 -1.9886 4.1639 4.1639 4.2202 4.2202 4.8544 4.8544 4.9166 4.9166 5.2565 5.2565 5.3319 5.3319 6.2628 6.2628 6.3783 6.3783 6.4894 6.4894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2227 0.0925 ( 13061 PWs) bands (ev): -27.6182 -27.6182 -27.6146 -27.6146 -23.4915 -23.4915 -23.4765 -23.4765 -16.9267 -16.9267 -16.8662 -16.8662 -16.8069 -16.8069 -16.8049 -16.8049 -16.7639 -16.7639 -16.7359 -16.7359 -11.3228 -11.3228 -11.2997 -11.2997 -11.0711 -11.0711 -11.0555 -11.0555 -11.0495 -11.0495 -11.0079 -11.0079 -9.8845 -9.8845 -9.8672 -9.8672 -6.7021 -6.7021 -6.5813 -6.5813 -6.5754 -6.5754 -6.4855 -6.4855 -6.0445 -6.0445 -5.9922 -5.9922 -3.7835 -3.7835 -3.6772 -3.6772 -3.6499 -3.6499 -3.6016 -3.6016 -3.3635 -3.3635 -3.2681 -3.2681 -3.1550 -3.1550 -3.0829 -3.0829 -3.0340 -3.0340 -2.9837 -2.9837 -2.9257 -2.9257 -2.6904 -2.6904 -2.6049 -2.6049 -2.5544 -2.5544 -2.4395 -2.4395 -2.3949 -2.3949 -2.3715 -2.3715 -2.2749 -2.2749 -2.1753 -2.1753 -2.1456 -2.1456 -2.0692 -2.0692 -2.0308 -2.0308 4.0840 4.0840 4.3178 4.3178 4.9036 4.9036 5.0728 5.0728 5.1318 5.1318 5.2663 5.2663 6.2468 6.2468 6.2714 6.2714 6.3175 6.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2227 0.3323 ( 13085 PWs) bands (ev): -27.6177 -27.6177 -27.6150 -27.6150 -23.4915 -23.4915 -23.4766 -23.4766 -16.9075 -16.9075 -16.8904 -16.8904 -16.8165 -16.8165 -16.8009 -16.8009 -16.7546 -16.7546 -16.7342 -16.7342 -11.3216 -11.3216 -11.3039 -11.3039 -11.0729 -11.0729 -11.0585 -11.0585 -11.0454 -11.0454 -11.0160 -11.0160 -9.8720 -9.8720 -9.8602 -9.8602 -6.7050 -6.7050 -6.6071 -6.6071 -6.5501 -6.5501 -6.4863 -6.4863 -6.0460 -6.0460 -5.9996 -5.9996 -3.8555 -3.8555 -3.6551 -3.6551 -3.6189 -3.6189 -3.5885 -3.5885 -3.3274 -3.3274 -3.2284 -3.2284 -3.1998 -3.1998 -3.1402 -3.1402 -3.0014 -3.0014 -2.9156 -2.9156 -2.8759 -2.8759 -2.7623 -2.7623 -2.6541 -2.6541 -2.5832 -2.5832 -2.4347 -2.4347 -2.3982 -2.3982 -2.3444 -2.3444 -2.2843 -2.2843 -2.2230 -2.2230 -2.1238 -2.1238 -2.0593 -2.0593 -2.0018 -2.0018 4.0610 4.0610 4.3126 4.3126 4.8756 4.8756 5.0035 5.0035 5.2060 5.2060 5.3121 5.3121 6.2113 6.2113 6.3194 6.3194 6.4070 6.4070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2227-0.3869 ( 13058 PWs) bands (ev): -27.6170 -27.6170 -27.6157 -27.6157 -23.4914 -23.4914 -23.4766 -23.4766 -16.9241 -16.9241 -16.8681 -16.8681 -16.8197 -16.8197 -16.7991 -16.7991 -16.7585 -16.7585 -16.7350 -16.7350 -11.3176 -11.3176 -11.3058 -11.3058 -11.0735 -11.0735 -11.0543 -11.0543 -11.0328 -11.0328 -11.0281 -11.0281 -9.8748 -9.8748 -9.8642 -9.8642 -6.7137 -6.7137 -6.6202 -6.6202 -6.5323 -6.5323 -6.4911 -6.4911 -6.0258 -6.0258 -6.0139 -6.0139 -3.8131 -3.8131 -3.6629 -3.6629 -3.5667 -3.5667 -3.5507 -3.5507 -3.3718 -3.3718 -3.2801 -3.2801 -3.1874 -3.1874 -3.1585 -3.1585 -3.0640 -3.0640 -2.9571 -2.9571 -2.8061 -2.8061 -2.7344 -2.7344 -2.6227 -2.6227 -2.5822 -2.5822 -2.4688 -2.4688 -2.4481 -2.4481 -2.3281 -2.3281 -2.2895 -2.2895 -2.2600 -2.2600 -2.1053 -2.1053 -2.0353 -2.0353 -1.9897 -1.9897 4.1122 4.1122 4.2937 4.2937 4.9083 4.9083 4.9482 4.9482 5.2316 5.2316 5.3233 5.3233 6.1764 6.1764 6.2927 6.2927 6.3681 6.3681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2227-0.1472 ( 13050 PWs) bands (ev): -27.6177 -27.6177 -27.6150 -27.6150 -23.4914 -23.4914 -23.4765 -23.4765 -16.9346 -16.9346 -16.8521 -16.8521 -16.8089 -16.8089 -16.8040 -16.8040 -16.7682 -16.7682 -16.7369 -16.7369 -11.3198 -11.3198 -11.3005 -11.3005 -11.0719 -11.0719 -11.0533 -11.0533 -11.0400 -11.0400 -11.0145 -11.0145 -9.8874 -9.8874 -9.8711 -9.8711 -6.7125 -6.7125 -6.6042 -6.6042 -6.5471 -6.5471 -6.4892 -6.4892 -6.0312 -6.0312 -5.9997 -5.9997 -3.7172 -3.7172 -3.7011 -3.7011 -3.6019 -3.6019 -3.5625 -3.5625 -3.4258 -3.4258 -3.2651 -3.2651 -3.1647 -3.1647 -3.1451 -3.1451 -3.0596 -3.0596 -2.9947 -2.9947 -2.9128 -2.9128 -2.6787 -2.6787 -2.5842 -2.5842 -2.5213 -2.5213 -2.4580 -2.4580 -2.4189 -2.4189 -2.3752 -2.3752 -2.2980 -2.2980 -2.2037 -2.2037 -2.1464 -2.1464 -2.0365 -2.0365 -2.0119 -2.0119 4.1525 4.1525 4.2805 4.2805 4.8980 4.8980 5.0352 5.0352 5.1846 5.1846 5.2711 5.2711 6.2010 6.2010 6.2338 6.2338 6.3330 6.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4454-0.1851 ( 13074 PWs) bands (ev): -27.6181 -27.6181 -27.6146 -27.6146 -23.4914 -23.4914 -23.4766 -23.4766 -16.9078 -16.9078 -16.8883 -16.8883 -16.8100 -16.8100 -16.8065 -16.8065 -16.7580 -16.7580 -16.7336 -16.7336 -11.3235 -11.3235 -11.3020 -11.3020 -11.0711 -11.0711 -11.0585 -11.0585 -11.0527 -11.0527 -11.0087 -11.0087 -9.8785 -9.8785 -9.8579 -9.8579 -6.6838 -6.6838 -6.5864 -6.5864 -6.5692 -6.5692 -6.5006 -6.5006 -6.0539 -6.0539 -5.9926 -5.9926 -3.8756 -3.8756 -3.6613 -3.6613 -3.6321 -3.6321 -3.5292 -3.5292 -3.3073 -3.3073 -3.2856 -3.2856 -3.2140 -3.2140 -3.1235 -3.1235 -3.0173 -3.0173 -2.8993 -2.8993 -2.8255 -2.8255 -2.8186 -2.8186 -2.6712 -2.6712 -2.5479 -2.5479 -2.4633 -2.4633 -2.3692 -2.3692 -2.3439 -2.3439 -2.2911 -2.2911 -2.1889 -2.1889 -2.1405 -2.1405 -2.0465 -2.0465 -2.0258 -2.0258 4.0462 4.0462 4.3368 4.3368 4.9664 4.9664 4.9914 4.9914 5.1946 5.1946 5.2468 5.2468 6.1936 6.1936 6.2353 6.2353 6.4339 6.4339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4454 0.0546 ( 13060 PWs) bands (ev): -27.6177 -27.6177 -27.6150 -27.6150 -23.4914 -23.4914 -23.4766 -23.4766 -16.9231 -16.9231 -16.8681 -16.8681 -16.8170 -16.8170 -16.7984 -16.7984 -16.7638 -16.7638 -16.7342 -16.7342 -11.3207 -11.3207 -11.3028 -11.3028 -11.0727 -11.0727 -11.0565 -11.0565 -11.0431 -11.0431 -11.0145 -11.0145 -9.8794 -9.8794 -9.8639 -9.8639 -6.6917 -6.6917 -6.6050 -6.6050 -6.5470 -6.5470 -6.5046 -6.5046 -6.0434 -6.0434 -5.9981 -5.9981 -3.8426 -3.8426 -3.6662 -3.6662 -3.5760 -3.5760 -3.5290 -3.5290 -3.3373 -3.3373 -3.2392 -3.2392 -3.2157 -3.2157 -3.1688 -3.1688 -3.0427 -3.0427 -3.0045 -3.0045 -2.8561 -2.8561 -2.6952 -2.6952 -2.6569 -2.6569 -2.5535 -2.5535 -2.4643 -2.4643 -2.4024 -2.4024 -2.3609 -2.3609 -2.2682 -2.2682 -2.2492 -2.2492 -2.0982 -2.0982 -2.0516 -2.0516 -2.0050 -2.0050 4.0767 4.0767 4.3276 4.3276 4.9711 4.9711 4.9899 4.9899 5.1807 5.1807 5.2718 5.2718 6.2008 6.2008 6.2395 6.2395 6.3983 6.3983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4454-0.6645 ( 13062 PWs) bands (ev): -27.6170 -27.6170 -27.6157 -27.6157 -23.4914 -23.4914 -23.4766 -23.4766 -16.9315 -16.9315 -16.8551 -16.8551 -16.8096 -16.8096 -16.8069 -16.8069 -16.7665 -16.7665 -16.7355 -16.7355 -11.3167 -11.3167 -11.3049 -11.3049 -11.0729 -11.0729 -11.0534 -11.0534 -11.0290 -11.0290 -11.0273 -11.0273 -9.8789 -9.8789 -9.8712 -9.8712 -6.6980 -6.6980 -6.6173 -6.6173 -6.5291 -6.5291 -6.5118 -6.5118 -6.0259 -6.0259 -6.0108 -6.0108 -3.7669 -3.7669 -3.7072 -3.7072 -3.5348 -3.5348 -3.5312 -3.5312 -3.2876 -3.2876 -3.2828 -3.2828 -3.2090 -3.2090 -3.1783 -3.1783 -3.1360 -3.1360 -3.0038 -3.0038 -2.8912 -2.8912 -2.6257 -2.6257 -2.6187 -2.6187 -2.5552 -2.5552 -2.4778 -2.4778 -2.4536 -2.4536 -2.3766 -2.3766 -2.2965 -2.2965 -2.2396 -2.2396 -2.0663 -2.0663 -2.0585 -2.0585 -1.9926 -1.9926 4.1105 4.1105 4.3214 4.3214 4.9509 4.9509 5.0008 5.0008 5.1739 5.1739 5.3005 5.3005 6.1937 6.1937 6.2693 6.2693 6.3396 6.3396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0040 0.0724 ( 13083 PWs) bands (ev): -27.6178 -27.6178 -27.6149 -27.6149 -23.4913 -23.4913 -23.4767 -23.4767 -16.9277 -16.9277 -16.8563 -16.8563 -16.8094 -16.8094 -16.7919 -16.7919 -16.7763 -16.7763 -16.7441 -16.7441 -11.3196 -11.3196 -11.3008 -11.3008 -11.0702 -11.0702 -11.0562 -11.0562 -11.0404 -11.0404 -11.0119 -11.0119 -9.8898 -9.8898 -9.8710 -9.8710 -6.7216 -6.7216 -6.5938 -6.5938 -6.5615 -6.5615 -6.4686 -6.4686 -6.0359 -6.0359 -5.9931 -5.9931 -3.7452 -3.7452 -3.6844 -3.6844 -3.6516 -3.6516 -3.5807 -3.5807 -3.4209 -3.4209 -3.3299 -3.3299 -3.2107 -3.2107 -3.1090 -3.1090 -3.0654 -3.0654 -2.9418 -2.9418 -2.8125 -2.8125 -2.6236 -2.6236 -2.5534 -2.5534 -2.5084 -2.5084 -2.4891 -2.4891 -2.4318 -2.4318 -2.3525 -2.3525 -2.3432 -2.3432 -2.2327 -2.2327 -2.1384 -2.1384 -2.0393 -2.0393 -1.9995 -1.9995 4.1606 4.1606 4.2793 4.2793 4.9126 4.9126 5.0316 5.0316 5.1347 5.1347 5.2635 5.2635 6.2425 6.2425 6.3163 6.3163 6.3692 6.3692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0040 0.3121 ( 13062 PWs) bands (ev): -27.6172 -27.6172 -27.6155 -27.6155 -23.4912 -23.4912 -23.4767 -23.4767 -16.9134 -16.9134 -16.8767 -16.8767 -16.8180 -16.8180 -16.7919 -16.7919 -16.7629 -16.7629 -16.7424 -16.7424 -11.3182 -11.3182 -11.3054 -11.3054 -11.0729 -11.0729 -11.0570 -11.0570 -11.0338 -11.0338 -11.0235 -11.0235 -9.8825 -9.8825 -9.8588 -9.8588 -6.7249 -6.7249 -6.6115 -6.6115 -6.5456 -6.5456 -6.4684 -6.4684 -6.0333 -6.0333 -6.0035 -6.0035 -3.7677 -3.7677 -3.7539 -3.7539 -3.6048 -3.6048 -3.5263 -3.5263 -3.3856 -3.3856 -3.3554 -3.3554 -3.1942 -3.1942 -3.1290 -3.1290 -3.0643 -3.0643 -2.9238 -2.9238 -2.7497 -2.7497 -2.7013 -2.7013 -2.5860 -2.5860 -2.5439 -2.5439 -2.4864 -2.4864 -2.4317 -2.4317 -2.3743 -2.3743 -2.3128 -2.3128 -2.2117 -2.2117 -2.1269 -2.1269 -2.0620 -2.0620 -1.9710 -1.9710 4.1680 4.1680 4.2569 4.2569 4.8766 4.8766 4.9480 4.9480 5.2180 5.2180 5.2893 5.2893 6.2808 6.2808 6.3772 6.3772 6.3948 6.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0040-0.4070 ( 13088 PWs) bands (ev): -27.6168 -27.6168 -27.6159 -27.6159 -23.4913 -23.4913 -23.4767 -23.4767 -16.9040 -16.9040 -16.8850 -16.8850 -16.8175 -16.8175 -16.7914 -16.7914 -16.7648 -16.7648 -16.7426 -16.7426 -11.3169 -11.3169 -11.3084 -11.3084 -11.0737 -11.0737 -11.0586 -11.0586 -11.0369 -11.0369 -11.0218 -11.0218 -9.8844 -9.8844 -9.8480 -9.8480 -6.7200 -6.7200 -6.6080 -6.6080 -6.5450 -6.5450 -6.4698 -6.4698 -6.0300 -6.0300 -6.0219 -6.0219 -3.7885 -3.7885 -3.7552 -3.7552 -3.6235 -3.6235 -3.5340 -3.5340 -3.4203 -3.4203 -3.2441 -3.2441 -3.1640 -3.1640 -3.1012 -3.1012 -2.9815 -2.9815 -2.9087 -2.9087 -2.8846 -2.8846 -2.7070 -2.7070 -2.6267 -2.6267 -2.5817 -2.5817 -2.4903 -2.4903 -2.4321 -2.4321 -2.3642 -2.3642 -2.2646 -2.2646 -2.1863 -2.1863 -2.1589 -2.1589 -2.0464 -2.0464 -2.0136 -2.0136 4.1747 4.1747 4.3198 4.3198 4.8152 4.8152 4.9916 4.9916 5.2014 5.2014 5.3182 5.3182 6.2727 6.2727 6.3298 6.3298 6.4225 6.4225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0040-0.1673 ( 13080 PWs) bands (ev): -27.6177 -27.6177 -27.6151 -27.6151 -23.4913 -23.4913 -23.4767 -23.4767 -16.9236 -16.9236 -16.8592 -16.8592 -16.8075 -16.8075 -16.7926 -16.7926 -16.7783 -16.7783 -16.7444 -16.7444 -11.3193 -11.3193 -11.3028 -11.3028 -11.0706 -11.0706 -11.0584 -11.0584 -11.0415 -11.0415 -11.0119 -11.0119 -9.8928 -9.8928 -9.8591 -9.8591 -6.7174 -6.7174 -6.5844 -6.5844 -6.5655 -6.5655 -6.4709 -6.4709 -6.0393 -6.0393 -6.0042 -6.0042 -3.7548 -3.7548 -3.7024 -3.7024 -3.6650 -3.6650 -3.5767 -3.5767 -3.4633 -3.4633 -3.2288 -3.2288 -3.1374 -3.1374 -3.0771 -3.0771 -3.0346 -3.0346 -2.9742 -2.9742 -2.8731 -2.8731 -2.6311 -2.6311 -2.6023 -2.6023 -2.5612 -2.5612 -2.4790 -2.4790 -2.4260 -2.4260 -2.3469 -2.3469 -2.3356 -2.3356 -2.1800 -2.1800 -2.1288 -2.1288 -2.0762 -2.0762 -2.0243 -2.0243 4.1678 4.1678 4.3434 4.3434 4.8632 4.8632 5.0420 5.0420 5.1518 5.1518 5.2804 5.2804 6.2276 6.2276 6.3337 6.3337 6.4022 6.4022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2187 0.1650 ( 13081 PWs) bands (ev): -27.6178 -27.6178 -27.6149 -27.6149 -23.4912 -23.4912 -23.4768 -23.4768 -16.9128 -16.9128 -16.8748 -16.8748 -16.8127 -16.8127 -16.7944 -16.7944 -16.7647 -16.7647 -16.7463 -16.7463 -11.3209 -11.3209 -11.3017 -11.3017 -11.0713 -11.0713 -11.0581 -11.0581 -11.0424 -11.0424 -11.0124 -11.0124 -9.8764 -9.8764 -9.8715 -9.8715 -6.7060 -6.7060 -6.6019 -6.6019 -6.5559 -6.5559 -6.4819 -6.4819 -6.0326 -6.0326 -6.0052 -6.0052 -3.8040 -3.8040 -3.6823 -3.6823 -3.6192 -3.6192 -3.5702 -3.5702 -3.3792 -3.3792 -3.3425 -3.3425 -3.1930 -3.1930 -3.1307 -3.1307 -3.0615 -3.0615 -2.9248 -2.9248 -2.7784 -2.7784 -2.7118 -2.7118 -2.5733 -2.5733 -2.5180 -2.5180 -2.4430 -2.4430 -2.4111 -2.4111 -2.3721 -2.3721 -2.3200 -2.3200 -2.2286 -2.2286 -2.1829 -2.1829 -2.0280 -2.0280 -1.9832 -1.9832 4.1696 4.1696 4.2487 4.2487 4.9158 4.9158 4.9783 4.9783 5.1541 5.1541 5.2512 5.2512 6.2505 6.2505 6.2694 6.2694 6.4017 6.4018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2187 0.4047 ( 13065 PWs) bands (ev): -27.6172 -27.6172 -27.6156 -27.6156 -23.4912 -23.4912 -23.4768 -23.4768 -16.9012 -16.9012 -16.8867 -16.8867 -16.8198 -16.8198 -16.7877 -16.7877 -16.7636 -16.7636 -16.7466 -16.7466 -11.3183 -11.3183 -11.3064 -11.3064 -11.0725 -11.0725 -11.0596 -11.0596 -11.0346 -11.0346 -11.0228 -11.0228 -9.8734 -9.8734 -9.8626 -9.8626 -6.7041 -6.7041 -6.6131 -6.6131 -6.5367 -6.5367 -6.4883 -6.4883 -6.0418 -6.0418 -6.0064 -6.0064 -3.8098 -3.8098 -3.6731 -3.6731 -3.6192 -3.6192 -3.5349 -3.5349 -3.4191 -3.4191 -3.3221 -3.3221 -3.2487 -3.2487 -3.0963 -3.0963 -2.9431 -2.9431 -2.9232 -2.9232 -2.8484 -2.8484 -2.7517 -2.7517 -2.6237 -2.6237 -2.5328 -2.5328 -2.4839 -2.4839 -2.4223 -2.4223 -2.3341 -2.3341 -2.3026 -2.3026 -2.2504 -2.2504 -2.1198 -2.1198 -2.0278 -2.0278 -1.9758 -1.9758 4.1551 4.1551 4.2838 4.2838 4.8563 4.8563 5.0049 5.0049 5.1992 5.1992 5.2803 5.2803 6.1669 6.1669 6.3300 6.3300 6.3493 6.3493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2187-0.3145 ( 13074 PWs) bands (ev): -27.6168 -27.6168 -27.6159 -27.6159 -23.4912 -23.4912 -23.4768 -23.4768 -16.9189 -16.9189 -16.8624 -16.8624 -16.8139 -16.8139 -16.7888 -16.7888 -16.7744 -16.7744 -16.7476 -16.7476 -11.3154 -11.3154 -11.3070 -11.3070 -11.0711 -11.0711 -11.0576 -11.0576 -11.0339 -11.0339 -11.0210 -11.0210 -9.8828 -9.8828 -9.8629 -9.8629 -6.7032 -6.7032 -6.6062 -6.6062 -6.5470 -6.5470 -6.4931 -6.4931 -6.0350 -6.0350 -6.0102 -6.0102 -3.7574 -3.7574 -3.6667 -3.6667 -3.6168 -3.6168 -3.5666 -3.5666 -3.4380 -3.4380 -3.2403 -3.2403 -3.2171 -3.2171 -3.1093 -3.1093 -3.0515 -3.0515 -2.9683 -2.9683 -2.7977 -2.7977 -2.6836 -2.6836 -2.6212 -2.6212 -2.5597 -2.5597 -2.4927 -2.4927 -2.4327 -2.4327 -2.3626 -2.3626 -2.3092 -2.3092 -2.1905 -2.1905 -2.1287 -2.1287 -2.0460 -2.0460 -2.0216 -2.0216 4.1790 4.1790 4.3326 4.3326 4.8558 4.8558 4.9954 4.9954 5.2043 5.2043 5.2757 5.2757 6.1920 6.1920 6.2619 6.2620 6.3891 6.3891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2187-0.0748 ( 13079 PWs) bands (ev): -27.6177 -27.6177 -27.6151 -27.6151 -23.4912 -23.4912 -23.4768 -23.4768 -16.9238 -16.9238 -16.8577 -16.8577 -16.8026 -16.8026 -16.7950 -16.7950 -16.7805 -16.7805 -16.7467 -16.7467 -11.3189 -11.3189 -11.3014 -11.3014 -11.0705 -11.0705 -11.0561 -11.0561 -11.0403 -11.0403 -11.0112 -11.0112 -9.8877 -9.8877 -9.8701 -9.8701 -6.7063 -6.7063 -6.5833 -6.5833 -6.5729 -6.5729 -6.4903 -6.4903 -6.0268 -6.0268 -6.0082 -6.0082 -3.7292 -3.7292 -3.6890 -3.6890 -3.6259 -3.6259 -3.5946 -3.5946 -3.4151 -3.4151 -3.2706 -3.2706 -3.1653 -3.1653 -3.1378 -3.1378 -3.0783 -3.0783 -2.9826 -2.9826 -2.8168 -2.8168 -2.6454 -2.6454 -2.5515 -2.5515 -2.5035 -2.5035 -2.4700 -2.4700 -2.4200 -2.4200 -2.3854 -2.3854 -2.3410 -2.3410 -2.2059 -2.2059 -2.1625 -2.1625 -2.0682 -2.0682 -2.0143 -2.0143 4.1893 4.1893 4.2999 4.2999 4.8942 4.8942 5.0297 5.0297 5.1018 5.1018 5.2590 5.2590 6.2203 6.2203 6.3088 6.3088 6.3920 6.3920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4494-0.1127 ( 13061 PWs) bands (ev): -27.6178 -27.6178 -27.6149 -27.6149 -23.4911 -23.4911 -23.4768 -23.4768 -16.9029 -16.9029 -16.8831 -16.8831 -16.8118 -16.8118 -16.7957 -16.7957 -16.7680 -16.7680 -16.7442 -16.7442 -11.3210 -11.3210 -11.3035 -11.3035 -11.0714 -11.0714 -11.0604 -11.0604 -11.0434 -11.0434 -11.0126 -11.0126 -9.8807 -9.8807 -9.8595 -9.8595 -6.6900 -6.6900 -6.5951 -6.5951 -6.5516 -6.5516 -6.4970 -6.4970 -6.0462 -6.0462 -6.0038 -6.0038 -3.8497 -3.8497 -3.6564 -3.6564 -3.5822 -3.5822 -3.5389 -3.5389 -3.4008 -3.4008 -3.3370 -3.3370 -3.2321 -3.2321 -3.1714 -3.1714 -2.9005 -2.9005 -2.8715 -2.8715 -2.8663 -2.8663 -2.8155 -2.8155 -2.5942 -2.5942 -2.5131 -2.5131 -2.4674 -2.4674 -2.3932 -2.3932 -2.3472 -2.3472 -2.3364 -2.3364 -2.2915 -2.2915 -2.1005 -2.1005 -2.0447 -2.0447 -1.9541 -1.9541 4.1315 4.1315 4.3146 4.3146 4.9457 4.9457 5.0221 5.0221 5.1354 5.1354 5.2393 5.2393 6.1397 6.1397 6.2262 6.2262 6.3929 6.3929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4494 0.1270 ( 13044 PWs) bands (ev): -27.6172 -27.6172 -27.6155 -27.6155 -23.4911 -23.4911 -23.4769 -23.4769 -16.9180 -16.9180 -16.8639 -16.8639 -16.8127 -16.8127 -16.7905 -16.7905 -16.7749 -16.7749 -16.7461 -16.7461 -11.3168 -11.3168 -11.3058 -11.3058 -11.0716 -11.0716 -11.0580 -11.0580 -11.0328 -11.0328 -11.0210 -11.0210 -9.8795 -9.8795 -9.8676 -9.8676 -6.6983 -6.6983 -6.6050 -6.6050 -6.5406 -6.5406 -6.4982 -6.4982 -6.0475 -6.0475 -5.9970 -5.9970 -3.8111 -3.8111 -3.6373 -3.6373 -3.5718 -3.5718 -3.5408 -3.5408 -3.3772 -3.3772 -3.3228 -3.3228 -3.2698 -3.2698 -3.1548 -3.1548 -3.0386 -3.0386 -2.9590 -2.9590 -2.7780 -2.7780 -2.6968 -2.6968 -2.6489 -2.6489 -2.5254 -2.5254 -2.4655 -2.4655 -2.4235 -2.4235 -2.3702 -2.3702 -2.3410 -2.3410 -2.2638 -2.2638 -2.0744 -2.0744 -2.0473 -2.0473 -1.9536 -1.9536 4.1728 4.1728 4.2998 4.2998 4.9282 4.9282 5.0062 5.0062 5.1648 5.1648 5.2638 5.2638 6.1383 6.1383 6.2716 6.2716 6.3229 6.3229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4494-0.5921 ( 13061 PWs) bands (ev): -27.6168 -27.6168 -27.6159 -27.6159 -23.4911 -23.4911 -23.4768 -23.4768 -16.9194 -16.9194 -16.8612 -16.8612 -16.8095 -16.8095 -16.7959 -16.7959 -16.7751 -16.7751 -16.7453 -16.7453 -11.3153 -11.3153 -11.3062 -11.3062 -11.0718 -11.0718 -11.0562 -11.0562 -11.0332 -11.0332 -11.0197 -11.0197 -9.8800 -9.8800 -9.8693 -9.8693 -6.6889 -6.6889 -6.6036 -6.6036 -6.5573 -6.5573 -6.5087 -6.5087 -6.0337 -6.0337 -6.0059 -6.0059 -3.7304 -3.7304 -3.7122 -3.7122 -3.5922 -3.5922 -3.5561 -3.5561 -3.2978 -3.2978 -3.2861 -3.2861 -3.2113 -3.2113 -3.1733 -3.1733 -3.1196 -3.1196 -3.0187 -3.0187 -2.7354 -2.7354 -2.6580 -2.6580 -2.6188 -2.6188 -2.5061 -2.5061 -2.4662 -2.4662 -2.4517 -2.4517 -2.4019 -2.4019 -2.3213 -2.3213 -2.2527 -2.2527 -2.1355 -2.1355 -2.0311 -2.0311 -2.0019 -2.0019 4.1453 4.1453 4.3333 4.3333 4.9222 4.9222 4.9783 4.9783 5.1753 5.1753 5.2535 5.2535 6.2040 6.2040 6.2356 6.2356 6.3802 6.3802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4494-0.3524 ( 13065 PWs) bands (ev): -27.6176 -27.6176 -27.6151 -27.6151 -23.4912 -23.4912 -23.4768 -23.4768 -16.9071 -16.9071 -16.8773 -16.8773 -16.8097 -16.8097 -16.8011 -16.8011 -16.7664 -16.7664 -16.7446 -16.7446 -11.3204 -11.3204 -11.3030 -11.3030 -11.0734 -11.0734 -11.0569 -11.0569 -11.0429 -11.0429 -11.0121 -11.0121 -9.8813 -9.8813 -9.8610 -9.8610 -6.6824 -6.6824 -6.5829 -6.5829 -6.5723 -6.5723 -6.5126 -6.5126 -6.0286 -6.0286 -6.0162 -6.0162 -3.8076 -3.8076 -3.6692 -3.6692 -3.6430 -3.6430 -3.5433 -3.5433 -3.3383 -3.3383 -3.2661 -3.2661 -3.2043 -3.2043 -3.1655 -3.1655 -3.0569 -3.0569 -2.9469 -2.9469 -2.7918 -2.7918 -2.7225 -2.7225 -2.5861 -2.5861 -2.5008 -2.5008 -2.4693 -2.4693 -2.3945 -2.3945 -2.3783 -2.3783 -2.3125 -2.3125 -2.2486 -2.2486 -2.1837 -2.1837 -2.0541 -2.0541 -1.9882 -1.9882 4.1101 4.1101 4.3410 4.3410 4.9408 4.9408 4.9777 4.9777 5.1634 5.1634 5.2295 5.2295 6.2031 6.2031 6.2144 6.2144 6.4233 6.4233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2267-0.0201 ( 13060 PWs) bands (ev): -27.6178 -27.6178 -27.6149 -27.6149 -23.4912 -23.4912 -23.4767 -23.4767 -16.9227 -16.9227 -16.8608 -16.8608 -16.8062 -16.8062 -16.7933 -16.7933 -16.7795 -16.7795 -16.7432 -16.7432 -11.3197 -11.3197 -11.3025 -11.3025 -11.0703 -11.0703 -11.0585 -11.0585 -11.0414 -11.0414 -11.0122 -11.0122 -9.8906 -9.8906 -9.8625 -9.8625 -6.7065 -6.7065 -6.5869 -6.5869 -6.5580 -6.5580 -6.4825 -6.4825 -6.0466 -6.0466 -5.9948 -5.9948 -3.7919 -3.7919 -3.6385 -3.6385 -3.6169 -3.6169 -3.5742 -3.5742 -3.4165 -3.4165 -3.3601 -3.3601 -3.2213 -3.2213 -3.1163 -3.1163 -3.0301 -3.0301 -2.9265 -2.9265 -2.8384 -2.8384 -2.6643 -2.6643 -2.5712 -2.5712 -2.5368 -2.5368 -2.4804 -2.4804 -2.4186 -2.4186 -2.3831 -2.3831 -2.3253 -2.3253 -2.2365 -2.2365 -2.1078 -2.1078 -2.0373 -2.0373 -1.9779 -1.9779 4.1290 4.1290 4.3531 4.3531 4.9204 4.9204 5.0852 5.0852 5.1072 5.1072 5.2428 5.2428 6.2491 6.2491 6.2589 6.2589 6.3532 6.3532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2267 0.2196 ( 13051 PWs) bands (ev): -27.6172 -27.6172 -27.6155 -27.6155 -23.4912 -23.4912 -23.4768 -23.4768 -16.9242 -16.9242 -16.8585 -16.8585 -16.8138 -16.8138 -16.7946 -16.7946 -16.7720 -16.7720 -16.7428 -16.7428 -11.3166 -11.3166 -11.3049 -11.3049 -11.0719 -11.0719 -11.0559 -11.0559 -11.0316 -11.0316 -11.0217 -11.0217 -9.8882 -9.8882 -9.8642 -9.8642 -6.7205 -6.7205 -6.6031 -6.6031 -6.5488 -6.5488 -6.4777 -6.4777 -6.0412 -6.0412 -5.9923 -5.9923 -3.7612 -3.7612 -3.7129 -3.7129 -3.5950 -3.5950 -3.5197 -3.5197 -3.3606 -3.3606 -3.3236 -3.3236 -3.2505 -3.2505 -3.1651 -3.1651 -3.0867 -3.0867 -2.9627 -2.9627 -2.7546 -2.7546 -2.6662 -2.6662 -2.5679 -2.5679 -2.5273 -2.5273 -2.4833 -2.4833 -2.4368 -2.4368 -2.3784 -2.3784 -2.3466 -2.3466 -2.2713 -2.2713 -2.1020 -2.1020 -2.0492 -2.0492 -1.9495 -1.9495 4.1952 4.1952 4.2642 4.2642 4.9092 4.9092 4.9818 4.9818 5.1937 5.1937 5.2727 5.2727 6.2110 6.2110 6.3096 6.3096 6.3362 6.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2267-0.4996 ( 13065 PWs) bands (ev): -27.6168 -27.6168 -27.6159 -27.6159 -23.4912 -23.4912 -23.4768 -23.4768 -16.9080 -16.9080 -16.8785 -16.8785 -16.8177 -16.8177 -16.7960 -16.7960 -16.7647 -16.7647 -16.7407 -16.7407 -11.3172 -11.3172 -11.3073 -11.3073 -11.0747 -11.0747 -11.0567 -11.0567 -11.0364 -11.0364 -11.0204 -11.0204 -9.8841 -9.8841 -9.8519 -9.8519 -6.7095 -6.7095 -6.6049 -6.6049 -6.5545 -6.5545 -6.4829 -6.4829 -6.0309 -6.0309 -6.0147 -6.0147 -3.8139 -3.8139 -3.7335 -3.7335 -3.6190 -3.6190 -3.5231 -3.5231 -3.3106 -3.3106 -3.2439 -3.2439 -3.1827 -3.1827 -3.1421 -3.1421 -3.1061 -3.1061 -2.9375 -2.9375 -2.7840 -2.7840 -2.6977 -2.6977 -2.6235 -2.6235 -2.5211 -2.5211 -2.4893 -2.4893 -2.4229 -2.4229 -2.3892 -2.3892 -2.3257 -2.3257 -2.2438 -2.2438 -2.1445 -2.1445 -2.0398 -2.0398 -1.9844 -1.9844 4.1225 4.1225 4.3382 4.3382 4.8711 4.8711 4.9900 4.9900 5.1672 5.1672 5.3193 5.3193 6.1984 6.1984 6.3269 6.3269 6.3752 6.3752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2267-0.2598 ( 13071 PWs) bands (ev): -27.6176 -27.6176 -27.6151 -27.6151 -23.4913 -23.4913 -23.4767 -23.4767 -16.9049 -16.9049 -16.8819 -16.8819 -16.8103 -16.8103 -16.7992 -16.7992 -16.7679 -16.7679 -16.7413 -16.7413 -11.3206 -11.3206 -11.3046 -11.3046 -11.0734 -11.0734 -11.0592 -11.0592 -11.0440 -11.0440 -11.0128 -11.0128 -9.8859 -9.8859 -9.8506 -9.8506 -6.6967 -6.6967 -6.5834 -6.5834 -6.5653 -6.5653 -6.4901 -6.4901 -6.0423 -6.0423 -6.0113 -6.0113 -3.8373 -3.8373 -3.6865 -3.6865 -3.6511 -3.6511 -3.5509 -3.5509 -3.3796 -3.3796 -3.2551 -3.2551 -3.1533 -3.1533 -3.1326 -3.1326 -2.9535 -2.9535 -2.9406 -2.9406 -2.8624 -2.8624 -2.7690 -2.7690 -2.5821 -2.5821 -2.5553 -2.5553 -2.4774 -2.4774 -2.3939 -2.3939 -2.3636 -2.3636 -2.3183 -2.3183 -2.2172 -2.2172 -2.1372 -2.1372 -2.0475 -2.0475 -2.0132 -2.0132 4.0924 4.0924 4.3902 4.3902 4.8881 4.8881 5.0722 5.0722 5.1032 5.1032 5.2823 5.2823 6.2076 6.2076 6.2888 6.2888 6.4143 6.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0079-0.1448 ( 13086 PWs) bands (ev): -27.6173 -27.6173 -27.6154 -27.6154 -23.4910 -23.4910 -23.4769 -23.4769 -16.9146 -16.9146 -16.8646 -16.8646 -16.8178 -16.8178 -16.7824 -16.7824 -16.7671 -16.7671 -16.7603 -16.7603 -11.3159 -11.3159 -11.3055 -11.3055 -11.0689 -11.0689 -11.0597 -11.0597 -11.0330 -11.0330 -11.0190 -11.0190 -9.8895 -9.8895 -9.8650 -9.8650 -6.7213 -6.7213 -6.6041 -6.6041 -6.5544 -6.5544 -6.4631 -6.4631 -6.0368 -6.0368 -5.9944 -5.9944 -3.7845 -3.7845 -3.6850 -3.6850 -3.6086 -3.6086 -3.5878 -3.5878 -3.4226 -3.4226 -3.3662 -3.3662 -3.2744 -3.2744 -3.0879 -3.0879 -3.0107 -3.0107 -2.9518 -2.9518 -2.7258 -2.7258 -2.6278 -2.6278 -2.5237 -2.5237 -2.5147 -2.5147 -2.4763 -2.4763 -2.4459 -2.4459 -2.4419 -2.4419 -2.3496 -2.3496 -2.2365 -2.2365 -2.0963 -2.0963 -2.0768 -2.0768 -1.9573 -1.9573 4.2059 4.2059 4.2831 4.2831 4.9217 4.9217 4.9309 4.9309 5.1849 5.1849 5.2464 5.2464 6.2927 6.2927 6.3287 6.3287 6.3623 6.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-2.0927 -1.9898 -1.9898 4.1935 4.1935 4.3589 4.3589 4.8558 4.8558 5.0053 5.0053 5.1365 5.1365 5.2869 5.2869 6.2669 6.2669 6.3323 6.3323 6.3664 6.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0079-0.6242 ( 13064 PWs) bands (ev): -27.6166 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-11.0194 -11.0194 -9.8835 -9.8835 -9.8655 -9.8655 -6.7079 -6.7079 -6.5996 -6.5996 -6.5524 -6.5524 -6.4757 -6.4757 -6.0353 -6.0353 -6.0071 -6.0071 -3.7897 -3.7897 -3.6601 -3.6601 -3.6077 -3.6077 -3.5480 -3.5480 -3.4408 -3.4408 -3.3741 -3.3741 -3.2948 -3.2948 -3.0992 -3.0992 -3.0182 -3.0182 -2.9216 -2.9216 -2.7486 -2.7486 -2.6665 -2.6665 -2.5393 -2.5393 -2.5193 -2.5193 -2.4677 -2.4677 -2.4616 -2.4616 -2.4020 -2.4020 -2.3313 -2.3313 -2.2524 -2.2524 -2.1373 -2.1373 -2.0304 -2.0304 -1.9404 -1.9404 4.1898 4.1898 4.3238 4.3238 4.8689 4.8689 5.0289 5.0289 5.1288 5.1288 5.2403 5.2403 6.1883 6.1884 6.2859 6.2859 6.3317 6.3317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-3.0903 -2.9237 -2.9237 -2.9110 -2.9110 -2.8707 -2.8707 -2.7346 -2.7346 -2.5631 -2.5631 -2.5150 -2.5150 -2.4968 -2.4968 -2.4106 -2.4106 -2.3614 -2.3614 -2.3301 -2.3301 -2.2587 -2.2587 -2.0771 -2.0771 -2.0676 -2.0676 -1.9896 -1.9896 4.1637 4.1637 4.3954 4.3954 4.8787 4.8787 5.0036 5.0036 5.1466 5.1466 5.2615 5.2615 6.1628 6.1628 6.2872 6.2872 6.3348 6.3348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2306-0.5317 ( 13073 PWs) bands (ev): -27.6166 -27.6166 -27.6161 -27.6161 -23.4910 -23.4910 -23.4770 -23.4770 -16.9037 -16.9037 -16.8710 -16.8710 -16.8063 -16.8063 -16.7954 -16.7954 -16.7681 -16.7681 -16.7628 -16.7628 -11.3135 -11.3135 -11.3099 -11.3099 -11.0715 -11.0715 -11.0604 -11.0604 -11.0353 -11.0353 -11.0159 -11.0159 -9.8906 -9.8906 -9.8522 -9.8522 -6.7010 -6.7010 -6.5860 -6.5860 -6.5630 -6.5630 -6.4943 -6.4943 -6.0391 -6.0391 -6.0113 -6.0113 -3.7703 -3.7703 -3.6951 -3.6951 -3.6796 -3.6796 -3.5463 -3.5463 -3.3960 -3.3960 -3.2195 -3.2195 -3.2091 -3.2091 -3.1297 -3.1297 -3.0429 -3.0429 -2.9403 -2.9403 -2.7821 -2.7821 -2.6628 -2.6628 -2.5473 -2.5473 -2.5426 -2.5426 -2.4978 -2.4978 -2.4253 -2.4253 -2.3880 -2.3880 -2.3736 -2.3736 -2.2063 -2.2063 -2.1494 -2.1494 -2.0616 -2.0616 -2.0088 -2.0088 4.1919 4.1919 4.3840 4.3840 4.8851 4.8851 5.0090 5.0090 5.0761 5.0761 5.2828 5.2828 6.1962 6.1962 6.3012 6.3012 6.3630 6.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2306-0.2920 ( 13088 PWs) bands (ev): -27.6171 -27.6171 -27.6156 -27.6156 -23.4909 -23.4909 -23.4770 -23.4770 -16.9103 -16.9103 -16.8650 -16.8650 -16.8144 -16.8144 -16.7842 -16.7842 -16.7718 -16.7718 -16.7616 -16.7616 -11.3150 -11.3150 -11.3065 -11.3065 -11.0699 -11.0699 -11.0593 -11.0593 -11.0334 -11.0334 -11.0171 -11.0171 -9.8883 -9.8883 -9.8633 -9.8633 -6.7124 -6.7124 -6.5965 -6.5965 -6.5622 -6.5622 -6.4787 -6.4787 -6.0400 -6.0400 -5.9972 -5.9972 -3.7789 -3.7789 -3.6815 -3.6815 -3.6548 -3.6548 -3.5308 -3.5308 -3.3727 -3.3727 -3.3490 -3.3490 -3.2278 -3.2278 -3.1304 -3.1304 -3.0503 -3.0503 -2.9513 -2.9513 -2.7364 -2.7364 -2.5955 -2.5955 -2.5547 -2.5547 -2.5006 -2.5006 -2.4668 -2.4668 -2.4514 -2.4514 -2.4163 -2.4163 -2.3798 -2.3798 -2.2461 -2.2461 -2.2011 -2.2011 -2.0134 -2.0134 -1.9718 -1.9718 4.2401 4.2401 4.2913 4.2913 4.9102 4.9102 4.9465 4.9465 5.1162 5.1162 5.2556 5.2556 6.2218 6.2218 6.2944 6.2944 6.3613 6.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-6.6941 -6.5941 -6.5941 -6.5506 -6.5506 -6.4888 -6.4888 -6.0312 -6.0312 -6.0222 -6.0222 -3.7861 -3.7861 -3.6649 -3.6649 -3.5845 -3.5845 -3.5608 -3.5608 -3.4321 -3.4321 -3.3563 -3.3563 -3.3206 -3.3206 -3.1092 -3.1092 -2.9177 -2.9177 -2.8924 -2.8924 -2.8625 -2.8625 -2.7538 -2.7538 -2.5283 -2.5283 -2.4949 -2.4949 -2.4638 -2.4638 -2.4224 -2.4224 -2.3806 -2.3806 -2.3787 -2.3787 -2.2967 -2.2967 -2.0703 -2.0703 -2.0531 -2.0531 -1.9218 -1.9218 4.2528 4.2528 4.2655 4.2655 4.9018 4.9018 5.0542 5.0542 5.0816 5.0816 5.2511 5.2511 6.0855 6.0855 6.2601 6.2601 6.2934 6.2934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4375-0.0902 ( 13047 PWs) bands (ev): -27.6170 -27.6170 -27.6157 -27.6157 -23.4908 -23.4908 -23.4771 -23.4771 -16.9005 -16.9005 -16.8740 -16.8740 -16.8068 -16.8068 -16.7906 -16.7906 -16.7699 -16.7699 -16.7658 -16.7658 -11.3160 -11.3160 -11.3065 -11.3065 -11.0720 -11.0720 -11.0582 -11.0582 -11.0341 -11.0341 -11.0177 -11.0177 -9.8772 -9.8772 -9.8689 -9.8689 -6.6875 -6.6875 -6.5932 -6.5932 -6.5612 -6.5612 -6.5023 -6.5023 -6.0380 -6.0380 -6.0095 -6.0095 -3.7599 -3.7599 -3.6655 -3.6655 -3.6086 -3.6086 -3.5861 -3.5861 -3.3971 -3.3971 -3.3184 -3.3184 -3.2547 -3.2547 -3.1214 -3.1214 -3.0642 -3.0642 -2.9072 -2.9072 -2.7662 -2.7662 -2.6932 -2.6932 -2.5537 -2.5537 -2.4753 -2.4753 -2.4616 -2.4616 -2.4290 -2.4290 -2.4026 -2.4026 -2.3713 -2.3713 -2.2971 -2.2971 -2.1295 -2.1295 -2.0440 -2.0440 -1.9530 -1.9530 4.2049 4.2049 4.3234 4.3234 4.9127 4.9127 4.9958 4.9958 5.1098 5.1098 5.2288 5.2288 6.1458 6.1458 6.2528 6.2528 6.3300 6.3300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4375-0.8093 ( 13070 PWs) bands (ev): -27.6165 -27.6165 -27.6162 -27.6162 -23.4909 -23.4909 -23.4771 -23.4771 -16.9044 -16.9044 -16.8680 -16.8680 -16.8073 -16.8073 -16.7902 -16.7902 -16.7750 -16.7750 -16.7631 -16.7631 -11.3115 -11.3115 -11.3100 -11.3100 -11.0685 -11.0685 -11.0609 -11.0609 -11.0342 -11.0342 -11.0156 -11.0156 -9.8796 -9.8796 -9.8688 -9.8688 -6.6806 -6.6806 -6.5853 -6.5853 -6.5738 -6.5738 -6.5212 -6.5212 -6.0395 -6.0395 -6.0022 -6.0022 -3.7156 -3.7156 -3.6669 -3.6669 -3.6312 -3.6312 -3.6082 -3.6082 -3.3286 -3.3286 -3.3268 -3.3268 -3.2066 -3.2066 -3.1787 -3.1787 -3.0619 -3.0619 -2.9729 -2.9729 -2.6787 -2.6787 -2.6569 -2.6569 -2.5345 -2.5345 -2.4968 -2.4968 -2.4681 -2.4681 -2.4335 -2.4335 -2.4138 -2.4138 -2.3893 -2.3893 -2.2377 -2.2377 -2.2370 -2.2370 -2.0430 -2.0430 -1.9806 -1.9806 4.1876 4.1876 4.3520 4.3520 4.9240 4.9240 4.9579 4.9579 5.1306 5.1306 5.1921 5.1921 6.1938 6.1939 6.2813 6.2813 6.3605 6.3605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.2463 ev ! total energy = -425.19443197 Ry Harris-Foulkes estimate = -425.19443197 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -253.81567912 Ry hartree contribution = 158.64405231 Ry xc contribution = -109.07762223 Ry ewald contribution = -220.94518293 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file KBC3N3F.save init_run : 7.47s CPU 7.68s WALL ( 1 calls) electrons : 201.47s CPU 204.02s WALL ( 1 calls) Called by init_run: wfcinit : 6.77s CPU 6.88s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 174.29s CPU 176.36s WALL ( 12 calls) sum_band : 25.77s CPU 26.18s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.13s WALL ( 13 calls) newd : 1.17s CPU 1.22s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.45s WALL ( 900 calls) cegterg : 170.16s CPU 171.88s WALL ( 432 calls) Called by sum_band: sum_band:bec : 1.93s CPU 1.94s WALL ( 432 calls) addusdens : 0.98s CPU 0.99s WALL ( 12 calls) Called by *egterg: h_psi : 113.24s CPU 115.05s WALL ( 1688 calls) s_psi : 7.28s CPU 7.16s WALL ( 1688 calls) g_psi : 0.21s CPU 0.18s WALL ( 1220 calls) cdiaghg : 35.49s CPU 35.48s WALL ( 1652 calls) cegterg:over : 7.76s CPU 7.78s WALL ( 1220 calls) cegterg:upda : 5.10s CPU 5.10s WALL ( 1220 calls) cegterg:last : 2.12s CPU 2.13s WALL ( 432 calls) cdiaghg:chol : 1.74s CPU 1.62s WALL ( 1652 calls) cdiaghg:inve : 1.18s CPU 1.14s WALL ( 1652 calls) cdiaghg:para : 2.16s CPU 2.32s WALL ( 3304 calls) Called by h_psi: h_psi:vloc : 96.09s CPU 97.72s WALL ( 1688 calls) h_psi:vnl : 16.85s CPU 16.96s WALL ( 1688 calls) add_vuspsi : 7.97s CPU 7.97s WALL ( 1688 calls) General routines calbec : 12.13s CPU 12.27s WALL ( 2120 calls) fft : 0.28s CPU 0.33s WALL ( 387 calls) ffts : 0.03s CPU 0.04s WALL ( 100 calls) fftw : 108.15s CPU 110.05s WALL ( 612808 calls) interpolate : 0.10s CPU 0.12s WALL ( 100 calls) Parallel routines fft_scatter : 69.14s CPU 70.75s WALL ( 613295 calls) PWSCF : 3m40.61s CPU 3m49.34s WALL This run was terminated on: 4:29:58 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=