Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:30:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 21 11 3 1406 549 88 Max 22 12 4 1419 569 98 Sum 1545 831 249 101629 40035 6627 bravais-lattice index = 14 lattice parameter (alat) = 8.1611 a.u. unit-cell volume = 1017.4541 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 4 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 44.0000 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)= 8.161116 celldm(2)= 1.000000 celldm(3)= 2.102496 celldm(4)= 0.038079 celldm(5)= 0.038079 celldm(6)= 0.453653 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.453653 0.891178 0.000000 ) a(3) = ( 0.080061 0.049083 2.100397 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.509048 -0.026222 ) b(2) = ( 0.000000 1.122110 -0.026222 ) b(3) = ( 0.000000 0.000000 0.476100 ) PseudoPot. # 1 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. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 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. # 4 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 K 9.00 39.09830 K( 1.00) I 7.00 126.90450 I( 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= 74 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1587001), wk = 0.0136054 k( 3) = ( 0.0000000 0.1603014 -0.0037460), wk = 0.0136054 k( 4) = ( 0.0000000 0.1603014 0.1549542), wk = 0.0136054 k( 5) = ( 0.0000000 0.1603014 -0.1624461), wk = 0.0136054 k( 6) = ( 0.0000000 0.3206028 -0.0074919), wk = 0.0136054 k( 7) = ( 0.0000000 0.3206028 0.1512082), wk = 0.0136054 k( 8) = ( 0.0000000 0.3206028 -0.1661920), wk = 0.0136054 k( 9) = ( 0.0000000 0.4809042 -0.0112379), wk = 0.0136054 k( 10) = ( 0.0000000 0.4809042 0.1474622), wk = 0.0136054 k( 11) = ( 0.0000000 0.4809042 -0.1699380), wk = 0.0136054 k( 12) = ( 0.1428571 -0.0727212 -0.0037460), wk = 0.0136054 k( 13) = ( 0.1428571 -0.0727212 0.1549542), wk = 0.0136054 k( 14) = ( 0.1428571 -0.0727212 -0.1624461), wk = 0.0136054 k( 15) = ( 0.1428571 0.0875802 -0.0074919), wk = 0.0136054 k( 16) = ( 0.1428571 0.0875802 0.1512082), wk = 0.0136054 k( 17) = ( 0.1428571 0.0875802 -0.1661920), wk = 0.0136054 k( 18) = ( 0.1428571 0.2478816 -0.0112379), wk = 0.0136054 k( 19) = ( 0.1428571 0.2478816 0.1474622), wk = 0.0136054 k( 20) = ( 0.1428571 0.2478816 -0.1699380), wk = 0.0136054 k( 21) = ( 0.1428571 0.4081830 -0.0149838), wk = 0.0136054 k( 22) = ( 0.1428571 0.4081830 0.1437163), wk = 0.0136054 k( 23) = ( 0.1428571 0.4081830 -0.1736840), wk = 0.0136054 k( 24) = ( 0.1428571 -0.5536254 0.0074919), wk = 0.0136054 k( 25) = ( 0.1428571 -0.5536254 0.1661920), wk = 0.0136054 k( 26) = ( 0.1428571 -0.5536254 -0.1512082), wk = 0.0136054 k( 27) = ( 0.1428571 -0.3933240 0.0037460), wk = 0.0136054 k( 28) = ( 0.1428571 -0.3933240 0.1624461), wk = 0.0136054 k( 29) = ( 0.1428571 -0.3933240 -0.1549542), wk = 0.0136054 k( 30) = ( 0.1428571 -0.2330226 0.0000000), wk = 0.0136054 k( 31) = ( 0.1428571 -0.2330226 0.1587001), wk = 0.0136054 k( 32) = ( 0.1428571 -0.2330226 -0.1587001), wk = 0.0136054 k( 33) = ( 0.2857143 -0.1454424 -0.0074919), wk = 0.0136054 k( 34) = ( 0.2857143 -0.1454424 0.1512082), wk = 0.0136054 k( 35) = ( 0.2857143 -0.1454424 -0.1661920), wk = 0.0136054 k( 36) = ( 0.2857143 0.0148590 -0.0112379), wk = 0.0136054 k( 37) = ( 0.2857143 0.0148590 0.1474622), wk = 0.0136054 k( 38) = ( 0.2857143 0.0148590 -0.1699380), wk = 0.0136054 k( 39) = ( 0.2857143 0.1751604 -0.0149838), wk = 0.0136054 k( 40) = ( 0.2857143 0.1751604 0.1437163), wk = 0.0136054 k( 41) = ( 0.2857143 0.1751604 -0.1736840), wk = 0.0136054 k( 42) = ( 0.2857143 0.3354618 -0.0187298), wk = 0.0136054 k( 43) = ( 0.2857143 0.3354618 0.1399703), wk = 0.0136054 k( 44) = ( 0.2857143 0.3354618 -0.1774299), wk = 0.0136054 k( 45) = ( 0.2857143 -0.6263466 0.0037460), wk = 0.0136054 k( 46) = ( 0.2857143 -0.6263466 0.1624461), wk = 0.0136054 k( 47) = ( 0.2857143 -0.6263466 -0.1549542), wk = 0.0136054 k( 48) = ( 0.2857143 -0.4660452 0.0000000), wk = 0.0136054 k( 49) = ( 0.2857143 -0.4660452 0.1587001), wk = 0.0136054 k( 50) = ( 0.2857143 -0.4660452 -0.1587001), wk = 0.0136054 k( 51) = ( 0.2857143 -0.3057438 -0.0037460), wk = 0.0136054 k( 52) = ( 0.2857143 -0.3057438 0.1549542), wk = 0.0136054 k( 53) = ( 0.2857143 -0.3057438 -0.1624461), wk = 0.0136054 k( 54) = ( 0.4285714 -0.2181636 -0.0112379), wk = 0.0136054 k( 55) = ( 0.4285714 -0.2181636 0.1474622), wk = 0.0136054 k( 56) = ( 0.4285714 -0.2181636 -0.1699380), wk = 0.0136054 k( 57) = ( 0.4285714 -0.0578622 -0.0149838), wk = 0.0136054 k( 58) = ( 0.4285714 -0.0578622 0.1437163), wk = 0.0136054 k( 59) = ( 0.4285714 -0.0578622 -0.1736840), wk = 0.0136054 k( 60) = ( 0.4285714 0.1024392 -0.0187298), wk = 0.0136054 k( 61) = ( 0.4285714 0.1024392 0.1399703), wk = 0.0136054 k( 62) = ( 0.4285714 0.1024392 -0.1774299), wk = 0.0136054 k( 63) = ( 0.4285714 0.2627406 -0.0224758), wk = 0.0136054 k( 64) = ( 0.4285714 0.2627406 0.1362244), wk = 0.0136054 k( 65) = ( 0.4285714 0.2627406 -0.1811759), wk = 0.0136054 k( 66) = ( 0.4285714 -0.6990677 0.0000000), wk = 0.0136054 k( 67) = ( 0.4285714 -0.6990677 0.1587001), wk = 0.0136054 k( 68) = ( 0.4285714 -0.6990677 -0.1587001), wk = 0.0136054 k( 69) = ( 0.4285714 -0.5387664 -0.0037460), wk = 0.0136054 k( 70) = ( 0.4285714 -0.5387664 0.1549542), wk = 0.0136054 k( 71) = ( 0.4285714 -0.5387664 -0.1624461), wk = 0.0136054 k( 72) = ( 0.4285714 -0.3784650 -0.0074919), wk = 0.0136054 k( 73) = ( 0.4285714 -0.3784650 0.1512082), wk = 0.0136054 k( 74) = ( 0.4285714 -0.3784650 -0.1661920), wk = 0.0136054 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 k( 5) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0136054 k( 7) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 k( 8) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0136054 k( 9) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 10) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 k( 11) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0136054 k( 12) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0136054 k( 13) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0136054 k( 14) = ( 0.1428571 -0.0000000 -0.3333333), wk = 0.0136054 k( 15) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 17) = ( 0.1428571 0.1428571 -0.3333333), wk = 0.0136054 k( 18) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0136054 k( 19) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 20) = ( 0.1428571 0.2857143 -0.3333333), wk = 0.0136054 k( 21) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 23) = ( 0.1428571 0.4285714 -0.3333333), wk = 0.0136054 k( 24) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0136054 k( 25) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 26) = ( 0.1428571 -0.4285714 -0.3333333), wk = 0.0136054 k( 27) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0136054 k( 28) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 29) = ( 0.1428571 -0.2857143 -0.3333333), wk = 0.0136054 k( 30) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0136054 k( 31) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 32) = ( 0.1428571 -0.1428571 -0.3333333), wk = 0.0136054 k( 33) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0136054 k( 35) = ( 0.2857143 -0.0000000 -0.3333333), wk = 0.0136054 k( 36) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0136054 k( 37) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 38) = ( 0.2857143 0.1428571 -0.3333333), wk = 0.0136054 k( 39) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 40) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 41) = ( 0.2857143 0.2857143 -0.3333333), wk = 0.0136054 k( 42) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0136054 k( 43) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 44) = ( 0.2857143 0.4285714 -0.3333333), wk = 0.0136054 k( 45) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0136054 k( 46) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 47) = ( 0.2857143 -0.4285714 -0.3333333), wk = 0.0136054 k( 48) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0136054 k( 49) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 50) = ( 0.2857143 -0.2857143 -0.3333333), wk = 0.0136054 k( 51) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0136054 k( 52) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 53) = ( 0.2857143 -0.1428571 -0.3333333), wk = 0.0136054 k( 54) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0136054 k( 55) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0136054 k( 56) = ( 0.4285714 -0.0000000 -0.3333333), wk = 0.0136054 k( 57) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0136054 k( 58) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0136054 k( 59) = ( 0.4285714 0.1428571 -0.3333333), wk = 0.0136054 k( 60) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0136054 k( 61) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 62) = ( 0.4285714 0.2857143 -0.3333333), wk = 0.0136054 k( 63) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0136054 k( 64) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 65) = ( 0.4285714 0.4285714 -0.3333333), wk = 0.0136054 k( 66) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0136054 k( 67) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 68) = ( 0.4285714 -0.4285714 -0.3333333), wk = 0.0136054 k( 69) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0136054 k( 70) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 71) = ( 0.4285714 -0.2857143 -0.3333333), wk = 0.0136054 k( 72) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0136054 k( 73) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 74) = ( 0.4285714 -0.1428571 -0.3333333), wk = 0.0136054 Dense grid: 101629 G-vectors FFT dimensions: ( 48, 48, 100) Smooth grid: 40035 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 152, 42) NL pseudopotentials 0.14 Mb ( 76, 124) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1408) G-vector shells 0.01 Mb ( 1319) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 152, 168) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.16 Mb ( 124, 2, 42) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 33.98099, renormalised to 34.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 8.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 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 25.2 secs total energy = -157.25638933 Ry Harris-Foulkes estimate = -158.30156179 Ry estimated scf accuracy < 1.36671772 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-03, avg # of iterations = 3.8 total cpu time spent up to now is 46.1 secs total energy = -157.12947360 Ry Harris-Foulkes estimate = -158.51943737 Ry estimated scf accuracy < 3.30997657 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-03, avg # of iterations = 3.2 total cpu time spent up to now is 64.7 secs total energy = -157.83749689 Ry Harris-Foulkes estimate = -157.94216164 Ry estimated scf accuracy < 0.28921240 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-04, avg # of iterations = 2.2 total cpu time spent up to now is 79.2 secs total energy = -157.87693519 Ry Harris-Foulkes estimate = -157.88061933 Ry estimated scf accuracy < 0.00833316 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 4.5 total cpu time spent up to now is 99.7 secs total energy = -157.87856439 Ry Harris-Foulkes estimate = -157.87867773 Ry estimated scf accuracy < 0.00038334 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 4.2 total cpu time spent up to now is 120.8 secs total energy = -157.87863351 Ry Harris-Foulkes estimate = -157.87865693 Ry estimated scf accuracy < 0.00005192 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 2.0 total cpu time spent up to now is 135.3 secs total energy = -157.87864300 Ry Harris-Foulkes estimate = -157.87864290 Ry estimated scf accuracy < 0.00000066 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 3.7 total cpu time spent up to now is 155.4 secs total energy = -157.87864330 Ry Harris-Foulkes estimate = -157.87864334 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 169.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5025 PWs) bands (ev): -27.4708 -27.4708 -16.3373 -16.3373 -16.3311 -16.3311 -11.2430 -11.2430 -11.1210 -11.1210 -10.8738 -10.8738 -10.8232 -10.8232 -5.6176 -5.6176 -3.7920 -3.7920 -2.4499 -2.4499 -2.2502 -2.2502 -2.2266 -2.2266 -2.1916 -2.1916 -2.0937 -2.0937 -0.7664 -0.7664 0.2314 0.2314 0.9674 0.9674 5.5593 5.5593 5.5965 5.5965 5.8501 5.8501 6.0325 6.0325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1587 ( 5022 PWs) bands (ev): -27.4708 -27.4708 -16.3389 -16.3389 -16.3295 -16.3295 -11.2454 -11.2454 -11.1188 -11.1188 -10.8729 -10.8729 -10.8231 -10.8231 -5.6544 -5.6544 -3.5111 -3.5111 -2.8530 -2.8530 -2.3000 -2.3000 -2.2281 -2.2281 -2.1377 -2.1377 -2.0705 -2.0705 -0.5839 -0.5839 0.2171 0.2171 0.9546 0.9546 5.3833 5.3833 5.7251 5.7251 6.1280 6.1280 6.2438 6.2438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1603-0.0037 ( 5029 PWs) bands (ev): -27.4692 -27.4692 -16.3366 -16.3366 -16.3257 -16.3257 -11.2124 -11.2124 -11.1272 -11.1272 -10.8819 -10.8819 -10.8339 -10.8339 -5.6104 -5.6104 -3.7357 -3.7357 -2.4998 -2.4998 -2.2962 -2.2962 -2.2799 -2.2799 -2.2323 -2.2323 -2.1271 -2.1271 -0.7218 -0.7218 0.0701 0.0701 0.7917 0.7917 5.5631 5.5631 5.6692 5.6692 5.7999 5.7999 6.4729 6.4729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1603 0.1550 ( 5019 PWs) bands (ev): -27.4692 -27.4692 -16.3353 -16.3353 -16.3271 -16.3271 -11.2135 -11.2135 -11.1258 -11.1258 -10.8815 -10.8815 -10.8340 -10.8340 -5.6445 -5.6445 -3.4064 -3.4064 -2.9603 -2.9603 -2.3617 -2.3617 -2.2515 -2.2515 -2.1873 -2.1873 -2.0881 -2.0881 -0.5522 -0.5522 0.0536 0.0536 0.7778 0.7778 5.3983 5.3983 5.8354 5.8354 6.0952 6.0952 6.4468 6.4468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1603-0.1624 ( 5030 PWs) bands (ev): -27.4692 -27.4692 -16.3339 -16.3339 -16.3284 -16.3284 -11.2112 -11.2112 -11.1275 -11.1275 -10.8820 -10.8820 -10.8345 -10.8345 -5.6288 -5.6288 -3.5845 -3.5845 -2.7509 -2.7509 -2.3388 -2.3388 -2.2377 -2.2377 -2.2074 -2.2074 -2.1091 -2.1091 -0.6118 -0.6118 0.0600 0.0600 0.7843 0.7843 5.4582 5.4582 5.7215 5.7215 5.9490 5.9490 6.5890 6.5891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3206-0.0075 ( 5015 PWs) bands (ev): -27.4657 -27.4657 -16.3351 -16.3351 -16.3136 -16.3136 -11.1683 -11.1683 -11.1163 -11.1163 -10.9023 -10.9023 -10.8529 -10.8529 -5.5957 -5.5957 -3.5986 -3.5986 -2.6520 -2.6520 -2.4982 -2.4982 -2.3799 -2.3799 -2.2379 -2.2379 -2.1650 -2.1650 -0.6374 -0.6374 -0.3216 -0.3216 0.5648 0.5648 5.5560 5.5560 5.6459 5.6459 5.8149 5.8149 6.5299 6.5299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3206 0.1512 ( 5015 PWs) bands (ev): -27.4657 -27.4657 -16.3315 -16.3315 -16.3173 -16.3173 -11.1612 -11.1612 -11.1207 -11.1207 -10.9042 -10.9042 -10.8536 -10.8536 -5.6095 -5.6095 -3.3916 -3.3916 -2.9400 -2.9400 -2.5332 -2.5332 -2.3329 -2.3329 -2.2528 -2.2528 -2.1301 -2.1301 -0.5465 -0.5465 -0.3256 -0.3256 0.5558 0.5558 5.4838 5.4838 5.7319 5.7319 5.9022 5.9022 6.4324 6.4325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3206-0.1662 ( 5027 PWs) bands (ev): -27.4657 -27.4657 -16.3300 -16.3300 -16.3188 -16.3188 -11.1550 -11.1550 -11.1254 -11.1254 -10.9056 -10.9056 -10.8544 -10.8544 -5.5888 -5.5888 -3.6057 -3.6057 -2.7068 -2.7068 -2.4809 -2.4809 -2.3569 -2.3569 -2.2338 -2.2338 -2.1607 -2.1607 -0.6156 -0.6156 -0.3273 -0.3273 0.5635 0.5635 5.5105 5.5105 5.5436 5.5436 5.8861 5.8861 6.7572 6.7572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4809-0.0112 ( 5024 PWs) bands (ev): -27.4629 -27.4629 -16.3340 -16.3340 -16.3039 -16.3039 -11.1766 -11.1766 -11.0655 -11.0655 -10.9179 -10.9179 -10.8640 -10.8640 -5.5859 -5.5859 -3.4670 -3.4670 -2.8526 -2.8526 -2.6128 -2.6128 -2.4444 -2.4444 -2.2464 -2.2464 -2.1845 -2.1845 -0.6245 -0.6245 -0.5729 -0.5729 0.4477 0.4477 5.5317 5.5317 5.5937 5.5937 5.8565 5.8565 6.2503 6.2503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4809 0.1475 ( 5012 PWs) bands (ev): -27.4629 -27.4629 -16.3300 -16.3300 -16.3079 -16.3079 -11.1705 -11.1705 -11.0643 -11.0643 -10.9241 -10.9241 -10.8658 -10.8658 -5.5766 -5.5766 -3.4889 -3.4889 -2.7862 -2.7862 -2.6924 -2.6924 -2.4480 -2.4480 -2.2437 -2.2437 -2.1745 -2.1745 -0.6256 -0.6256 -0.5420 -0.5420 0.4468 0.4468 5.3868 5.3868 5.5576 5.5576 5.8763 5.8763 6.5192 6.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4809-0.1699 ( 5019 PWs) bands (ev): -27.4629 -27.4629 -16.3295 -16.3295 -16.3084 -16.3084 -11.1695 -11.1695 -11.0639 -11.0639 -10.9253 -10.9253 -10.8662 -10.8662 -5.5669 -5.5669 -3.5735 -3.5735 -2.7528 -2.7528 -2.5987 -2.5987 -2.4671 -2.4671 -2.2197 -2.2197 -2.2037 -2.2037 -0.6294 -0.6294 -0.5731 -0.5731 0.4502 0.4502 5.3323 5.3323 5.5548 5.5548 5.8772 5.8772 6.6601 6.6601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0727-0.0037 ( 5029 PWs) bands (ev): -27.4692 -27.4692 -16.3366 -16.3366 -16.3257 -16.3257 -11.2124 -11.2124 -11.1272 -11.1272 -10.8819 -10.8819 -10.8339 -10.8339 -5.6104 -5.6104 -3.7357 -3.7357 -2.4998 -2.4998 -2.2962 -2.2962 -2.2799 -2.2799 -2.2323 -2.2323 -2.1271 -2.1271 -0.7218 -0.7218 0.0701 0.0701 0.7917 0.7917 5.5631 5.5631 5.6692 5.6692 5.7999 5.7999 6.4729 6.4729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0727 0.1550 ( 5019 PWs) bands (ev): -27.4692 -27.4692 -16.3353 -16.3353 -16.3271 -16.3271 -11.2135 -11.2135 -11.1258 -11.1258 -10.8815 -10.8815 -10.8340 -10.8340 -5.6445 -5.6445 -3.4064 -3.4064 -2.9603 -2.9603 -2.3617 -2.3617 -2.2515 -2.2515 -2.1873 -2.1873 -2.0881 -2.0881 -0.5522 -0.5522 0.0536 0.0536 0.7778 0.7778 5.3983 5.3983 5.8354 5.8354 6.0952 6.0952 6.4468 6.4469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0727-0.1624 ( 5030 PWs) bands (ev): -27.4692 -27.4692 -16.3339 -16.3339 -16.3284 -16.3284 -11.2112 -11.2112 -11.1275 -11.1275 -10.8820 -10.8820 -10.8345 -10.8345 -5.6288 -5.6288 -3.5845 -3.5845 -2.7509 -2.7509 -2.3388 -2.3388 -2.2377 -2.2377 -2.2074 -2.2074 -2.1091 -2.1091 -0.6118 -0.6118 0.0600 0.0600 0.7843 0.7843 5.4582 5.4582 5.7215 5.7215 5.9490 5.9490 6.5890 6.5890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0876-0.0075 ( 5021 PWs) bands (ev): -27.4689 -27.4689 -16.3338 -16.3338 -16.3254 -16.3254 -11.2048 -11.2048 -11.1271 -11.1271 -10.8793 -10.8793 -10.8419 -10.8419 -5.6212 -5.6212 -3.7026 -3.7026 -2.5571 -2.5571 -2.3021 -2.3021 -2.2728 -2.2728 -2.2180 -2.2180 -2.1814 -2.1814 -0.7161 -0.7161 0.0687 0.0687 0.8028 0.8028 5.4998 5.4998 5.7433 5.7433 5.9642 5.9642 6.4634 6.4634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0876 0.1512 ( 5015 PWs) bands (ev): -27.4688 -27.4688 -16.3333 -16.3333 -16.3260 -16.3260 -11.2042 -11.2042 -11.1267 -11.1267 -10.8787 -10.8787 -10.8433 -10.8433 -5.6498 -5.6498 -3.3588 -3.3588 -3.0316 -3.0316 -2.3408 -2.3408 -2.3071 -2.3071 -2.1538 -2.1538 -2.1176 -2.1176 -0.5607 -0.5607 0.0538 0.0538 0.7876 0.7876 5.3342 5.3342 5.8502 5.8502 6.3539 6.3539 6.5029 6.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0876-0.1662 ( 4994 PWs) bands (ev): -27.4688 -27.4688 -16.3331 -16.3331 -16.3260 -16.3260 -11.2033 -11.2033 -11.1278 -11.1278 -10.8792 -10.8792 -10.8427 -10.8427 -5.6264 -5.6264 -3.6487 -3.6487 -2.6730 -2.6730 -2.3102 -2.3102 -2.2678 -2.2678 -2.1903 -2.1903 -2.1732 -2.1732 -0.6591 -0.6591 0.0632 0.0632 0.7993 0.7993 5.4274 5.4274 5.7727 5.7727 6.0206 6.0206 6.6176 6.6176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2479-0.0112 ( 5002 PWs) bands (ev): -27.4661 -27.4661 -16.3304 -16.3304 -16.3170 -16.3170 -11.1660 -11.1660 -11.1211 -11.1211 -10.8932 -10.8932 -10.8603 -10.8603 -5.6149 -5.6149 -3.5927 -3.5927 -2.6762 -2.6762 -2.4311 -2.4311 -2.3580 -2.3580 -2.2887 -2.2887 -2.1842 -2.1842 -0.6622 -0.6622 -0.1827 -0.1827 0.5968 0.5968 5.4855 5.4855 5.8070 5.8070 5.9357 5.9357 6.7196 6.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2479 0.1475 ( 5019 PWs) bands (ev): -27.4661 -27.4661 -16.3266 -16.3266 -16.3210 -16.3210 -11.1554 -11.1554 -11.1285 -11.1285 -10.8949 -10.8949 -10.8621 -10.8621 -5.6238 -5.6238 -3.4120 -3.4120 -2.9595 -2.9595 -2.4807 -2.4807 -2.3105 -2.3105 -2.2597 -2.2597 -2.1477 -2.1477 -0.5786 -0.5786 -0.1945 -0.1945 0.5866 0.5866 5.3797 5.3797 5.8632 5.8632 6.1065 6.1065 6.6266 6.6266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2479-0.1699 ( 5012 PWs) bands (ev): -27.4661 -27.4661 -16.3276 -16.3276 -16.3199 -16.3199 -11.1606 -11.1606 -11.1250 -11.1250 -10.8946 -10.8946 -10.8606 -10.8606 -5.6055 -5.6055 -3.6442 -3.6442 -2.6569 -2.6569 -2.4464 -2.4464 -2.2973 -2.2973 -2.2725 -2.2725 -2.2062 -2.2062 -0.6637 -0.6637 -0.1949 -0.1949 0.5975 0.5975 5.4319 5.4319 5.8056 5.8056 5.9448 5.9448 6.7156 6.7156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4082-0.0150 ( 5023 PWs) bands (ev): -27.4630 -27.4630 -16.3287 -16.3287 -16.3072 -16.3072 -11.1720 -11.1720 -11.0667 -11.0667 -10.9125 -10.9125 -10.8733 -10.8733 -5.5972 -5.5972 -3.4829 -3.4829 -2.8075 -2.8075 -2.5827 -2.5827 -2.4364 -2.4364 -2.3178 -2.3178 -2.2023 -2.2023 -0.6117 -0.6117 -0.4767 -0.4767 0.3824 0.3824 5.5157 5.5157 5.7340 5.7340 5.8710 5.8710 6.4604 6.4604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4082 0.1437 ( 5010 PWs) bands (ev): -27.4630 -27.4630 -16.3243 -16.3243 -16.3116 -16.3116 -11.1659 -11.1659 -11.0661 -11.0661 -10.9188 -10.9188 -10.8744 -10.8744 -5.5875 -5.5875 -3.5014 -3.5014 -2.8040 -2.8040 -2.6297 -2.6297 -2.4072 -2.4072 -2.3134 -2.3134 -2.1922 -2.1922 -0.5919 -0.5919 -0.4753 -0.4753 0.3796 0.3796 5.4502 5.4502 5.6744 5.6744 5.8593 5.8593 6.6833 6.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4082-0.1737 ( 5032 PWs) bands (ev): -27.4630 -27.4630 -16.3252 -16.3252 -16.3108 -16.3108 -11.1695 -11.1695 -11.0667 -11.0667 -10.9158 -10.9158 -10.8727 -10.8727 -5.5843 -5.5843 -3.5820 -3.5820 -2.7218 -2.7218 -2.5818 -2.5818 -2.4081 -2.4081 -2.2715 -2.2715 -2.2491 -2.2491 -0.6396 -0.6396 -0.4796 -0.4796 0.3850 0.3850 5.4828 5.4828 5.5826 5.5826 5.9595 5.9595 6.7361 6.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5536 0.0075 ( 5024 PWs) bands (ev): -27.4619 -27.4619 -16.3300 -16.3300 -16.3032 -16.3032 -11.1772 -11.1772 -11.0453 -11.0453 -10.9189 -10.9189 -10.8776 -10.8776 -5.5783 -5.5783 -3.4767 -3.4767 -2.8270 -2.8270 -2.6103 -2.6103 -2.4417 -2.4417 -2.3215 -2.3215 -2.2354 -2.2354 -0.6349 -0.6349 -0.5646 -0.5646 0.2807 0.2807 5.5099 5.5099 5.6518 5.6518 5.8644 5.8644 6.3766 6.3766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5536 0.1662 ( 5021 PWs) bands (ev): -27.4619 -27.4619 -16.3256 -16.3256 -16.3078 -16.3078 -11.1724 -11.1724 -11.0420 -11.0420 -10.9273 -10.9273 -10.8781 -10.8781 -5.5646 -5.5646 -3.5468 -3.5468 -2.7286 -2.7286 -2.6168 -2.6168 -2.4842 -2.4842 -2.3229 -2.3229 -2.2317 -2.2317 -0.6163 -0.6163 -0.5686 -0.5686 0.2802 0.2802 5.3894 5.3894 5.5585 5.5585 5.8806 5.8806 6.7160 6.7160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5536-0.1512 ( 5021 PWs) bands (ev): -27.4619 -27.4619 -16.3265 -16.3265 -16.3068 -16.3068 -11.1756 -11.1756 -11.0448 -11.0448 -10.9227 -10.9227 -10.8760 -10.8760 -5.5756 -5.5756 -3.4885 -3.4885 -2.7574 -2.7574 -2.6781 -2.6781 -2.4563 -2.4563 -2.3051 -2.3051 -2.2393 -2.2393 -0.6579 -0.6579 -0.5239 -0.5239 0.2780 0.2780 5.4342 5.4342 5.5543 5.5543 5.9875 5.9875 6.5646 6.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3933 0.0037 ( 5021 PWs) bands (ev): -27.4637 -27.4637 -16.3334 -16.3334 -16.3080 -16.3080 -11.1687 -11.1687 -11.0814 -11.0814 -10.9114 -10.9114 -10.8688 -10.8688 -5.5728 -5.5728 -3.5705 -3.5705 -2.6722 -2.6722 -2.5526 -2.5526 -2.3915 -2.3915 -2.2764 -2.2764 -2.2604 -2.2604 -0.6070 -0.6070 -0.4940 -0.4940 0.3420 0.3420 5.4805 5.4805 5.6762 5.6762 5.8271 5.8271 6.5323 6.5323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3933 0.1624 ( 5022 PWs) bands (ev): -27.4637 -27.4637 -16.3286 -16.3286 -16.3129 -16.3129 -11.1634 -11.1634 -11.0825 -11.0825 -10.9161 -10.9161 -10.8686 -10.8686 -5.5727 -5.5727 -3.5325 -3.5325 -2.7447 -2.7447 -2.5290 -2.5290 -2.4087 -2.4087 -2.3215 -2.3215 -2.2141 -2.2141 -0.5767 -0.5767 -0.4813 -0.4813 0.3351 0.3351 5.4409 5.4409 5.5776 5.5776 5.9247 5.9247 6.6799 6.6799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3933-0.1550 ( 5028 PWs) bands (ev): -27.4637 -27.4637 -16.3297 -16.3297 -16.3119 -16.3119 -11.1666 -11.1666 -11.0822 -11.0822 -10.9141 -10.9141 -10.8674 -10.8674 -5.5851 -5.5851 -3.4255 -3.4255 -2.8489 -2.8489 -2.5681 -2.5681 -2.4089 -2.4089 -2.3069 -2.3069 -2.2040 -2.2040 -0.5681 -0.5681 -0.4605 -0.4605 0.3312 0.3312 5.5047 5.5047 5.5851 5.5851 5.9978 5.9978 6.4440 6.4440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2330 0.0000 ( 5031 PWs) bands (ev): -27.4669 -27.4669 -16.3364 -16.3364 -16.3180 -16.3180 -11.1731 -11.1731 -11.1302 -11.1302 -10.8954 -10.8954 -10.8480 -10.8480 -5.5881 -5.5881 -3.6790 -3.6790 -2.5259 -2.5259 -2.4266 -2.4266 -2.3125 -2.3125 -2.2541 -2.2541 -2.1950 -2.1950 -0.6707 -0.6707 -0.1839 -0.1839 0.5523 0.5523 5.5558 5.5558 5.6964 5.6964 5.7272 5.7272 6.7765 6.7765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2330 0.1587 ( 5026 PWs) bands (ev): -27.4669 -27.4669 -16.3321 -16.3321 -16.3224 -16.3224 -11.1693 -11.1693 -11.1328 -11.1328 -10.8965 -10.8965 -10.8478 -10.8478 -5.6093 -5.6093 -3.4773 -3.4773 -2.8423 -2.8423 -2.4144 -2.4144 -2.3150 -2.3150 -2.2557 -2.2557 -2.1442 -2.1442 -0.5573 -0.5573 -0.1934 -0.1934 0.5397 0.5397 5.5107 5.5107 5.7265 5.7265 5.9067 5.9067 6.5173 6.5173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2330-0.1587 ( 5026 PWs) bands (ev): -27.4669 -27.4669 -16.3321 -16.3321 -16.3224 -16.3224 -11.1693 -11.1693 -11.1328 -11.1328 -10.8965 -10.8965 -10.8478 -10.8478 -5.6093 -5.6093 -3.4773 -3.4773 -2.8423 -2.8423 -2.4144 -2.4144 -2.3150 -2.3150 -2.2557 -2.2557 -2.1442 -2.1442 -0.5573 -0.5573 -0.1934 -0.1934 0.5397 0.5397 5.5107 5.5107 5.7265 5.7265 5.9067 5.9067 6.5173 6.5173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1454-0.0075 ( 5015 PWs) bands (ev): -27.4657 -27.4657 -16.3351 -16.3351 -16.3136 -16.3136 -11.1683 -11.1683 -11.1163 -11.1163 -10.9023 -10.9023 -10.8529 -10.8529 -5.5957 -5.5957 -3.5986 -3.5986 -2.6520 -2.6520 -2.4982 -2.4982 -2.3799 -2.3799 -2.2379 -2.2379 -2.1650 -2.1650 -0.6374 -0.6374 -0.3216 -0.3216 0.5648 0.5648 5.5560 5.5560 5.6459 5.6459 5.8149 5.8149 6.5299 6.5299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1454 0.1512 ( 5015 PWs) bands (ev): -27.4657 -27.4657 -16.3315 -16.3315 -16.3173 -16.3173 -11.1612 -11.1612 -11.1207 -11.1207 -10.9042 -10.9042 -10.8536 -10.8536 -5.6095 -5.6095 -3.3916 -3.3916 -2.9400 -2.9400 -2.5332 -2.5332 -2.3329 -2.3329 -2.2528 -2.2528 -2.1301 -2.1301 -0.5465 -0.5465 -0.3256 -0.3256 0.5558 0.5558 5.4838 5.4838 5.7319 5.7319 5.9022 5.9022 6.4324 6.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1454-0.1662 ( 5027 PWs) bands (ev): -27.4657 -27.4657 -16.3300 -16.3300 -16.3188 -16.3188 -11.1550 -11.1550 -11.1254 -11.1254 -10.9056 -10.9056 -10.8544 -10.8544 -5.5888 -5.5888 -3.6057 -3.6057 -2.7068 -2.7068 -2.4809 -2.4809 -2.3569 -2.3569 -2.2338 -2.2338 -2.1607 -2.1607 -0.6156 -0.6156 -0.3273 -0.3273 0.5635 0.5635 5.5105 5.5105 5.5436 5.5436 5.8861 5.8861 6.7572 6.7572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0149-0.0112 ( 5002 PWs) bands (ev): -27.4661 -27.4661 -16.3304 -16.3304 -16.3170 -16.3170 -11.1660 -11.1660 -11.1211 -11.1211 -10.8932 -10.8932 -10.8603 -10.8603 -5.6149 -5.6149 -3.5927 -3.5927 -2.6762 -2.6762 -2.4311 -2.4311 -2.3580 -2.3580 -2.2887 -2.2887 -2.1842 -2.1842 -0.6622 -0.6622 -0.1827 -0.1827 0.5968 0.5968 5.4855 5.4855 5.8069 5.8070 5.9357 5.9357 6.7196 6.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0149 0.1475 ( 5019 PWs) bands (ev): -27.4661 -27.4661 -16.3266 -16.3266 -16.3210 -16.3210 -11.1554 -11.1554 -11.1285 -11.1285 -10.8949 -10.8949 -10.8621 -10.8621 -5.6238 -5.6238 -3.4120 -3.4120 -2.9595 -2.9595 -2.4807 -2.4807 -2.3105 -2.3105 -2.2597 -2.2597 -2.1477 -2.1477 -0.5786 -0.5786 -0.1945 -0.1945 0.5866 0.5866 5.3797 5.3797 5.8632 5.8632 6.1065 6.1065 6.6266 6.6266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0149-0.1699 ( 5012 PWs) bands (ev): -27.4661 -27.4661 -16.3276 -16.3276 -16.3199 -16.3199 -11.1606 -11.1606 -11.1250 -11.1250 -10.8946 -10.8946 -10.8606 -10.8606 -5.6055 -5.6055 -3.6442 -3.6442 -2.6569 -2.6569 -2.4464 -2.4464 -2.2973 -2.2973 -2.2725 -2.2725 -2.2062 -2.2062 -0.6637 -0.6637 -0.1949 -0.1949 0.5975 0.5975 5.4319 5.4319 5.8056 5.8056 5.9448 5.9448 6.7156 6.7156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1752-0.0150 ( 5010 PWs) bands (ev): -27.4646 -27.4646 -16.3242 -16.3242 -16.3144 -16.3144 -11.1606 -11.1606 -11.0968 -11.0968 -10.8948 -10.8948 -10.8797 -10.8797 -5.6191 -5.6191 -3.5526 -3.5526 -2.7352 -2.7352 -2.4838 -2.4838 -2.3581 -2.3581 -2.3267 -2.3267 -2.2637 -2.2637 -0.6680 -0.6680 -0.2533 -0.2533 0.5438 0.5438 5.4214 5.4214 5.7475 5.7475 6.1737 6.1737 6.9978 6.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1752 0.1437 ( 5012 PWs) bands (ev): -27.4646 -27.4646 -16.3203 -16.3203 -16.3183 -16.3183 -11.1552 -11.1552 -11.0991 -11.0991 -10.8968 -10.8968 -10.8811 -10.8811 -5.6197 -5.6197 -3.4708 -3.4708 -2.9098 -2.9098 -2.5144 -2.5144 -2.3818 -2.3818 -2.2451 -2.2451 -2.2087 -2.2087 -0.6199 -0.6199 -0.2732 -0.2732 0.5312 0.5312 5.3258 5.3258 5.8529 5.8529 6.3227 6.3227 6.8334 6.8337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1752-0.1737 ( 4988 PWs) bands (ev): -27.4645 -27.4645 -16.3252 -16.3252 -16.3134 -16.3134 -11.1649 -11.1649 -11.0951 -11.0951 -10.8935 -10.8935 -10.8779 -10.8779 -5.6124 -5.6124 -3.6275 -3.6275 -2.6539 -2.6539 -2.5019 -2.5019 -2.3526 -2.3526 -2.3150 -2.3150 -2.2424 -2.2424 -0.6777 -0.6777 -0.2796 -0.2796 0.5425 0.5425 5.3641 5.3641 5.9291 5.9291 6.0715 6.0715 6.7111 6.7111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3355-0.0187 ( 5002 PWs) bands (ev): -27.4622 -27.4622 -16.3194 -16.3194 -16.3095 -16.3095 -11.1701 -11.1701 -11.0467 -11.0467 -10.9109 -10.9109 -10.8911 -10.8911 -5.6065 -5.6065 -3.5128 -3.5128 -2.7679 -2.7679 -2.5594 -2.5594 -2.4640 -2.4640 -2.3814 -2.3814 -2.2712 -2.2712 -0.6459 -0.6459 -0.4084 -0.4084 0.3454 0.3454 5.4169 5.4169 5.7147 5.7147 6.1064 6.1064 6.8861 6.8861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3355 0.1400 ( 5004 PWs) bands (ev): -27.4622 -27.4622 -16.3158 -16.3158 -16.3130 -16.3130 -11.1691 -11.1691 -11.0463 -11.0463 -10.9134 -10.9134 -10.8900 -10.8900 -5.6023 -5.6023 -3.5195 -3.5195 -2.8184 -2.8184 -2.6058 -2.6058 -2.4164 -2.4164 -2.3482 -2.3482 -2.2386 -2.2386 -0.6334 -0.6334 -0.4284 -0.4284 0.3374 0.3374 5.3555 5.3555 5.8549 5.8549 6.0691 6.0691 6.9064 6.9064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3355-0.1774 ( 5001 PWs) bands (ev): -27.4622 -27.4622 -16.3204 -16.3204 -16.3084 -16.3084 -11.1749 -11.1749 -11.0494 -11.0494 -10.9055 -10.9055 -10.8880 -10.8880 -5.6060 -5.6060 -3.5685 -3.5685 -2.7183 -2.7183 -2.6018 -2.6018 -2.3846 -2.3846 -2.3483 -2.3483 -2.2999 -2.2999 -0.6563 -0.6563 -0.4436 -0.4436 0.3459 0.3459 5.3790 5.3790 5.9419 5.9419 5.9748 5.9748 6.7791 6.7791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6263 0.0037 ( 5006 PWs) bands (ev): -27.4609 -27.4609 -16.3193 -16.3193 -16.3062 -16.3062 -11.1769 -11.1769 -11.0177 -11.0177 -10.9177 -10.9177 -10.8998 -10.8998 -5.5829 -5.5829 -3.5076 -3.5076 -2.7387 -2.7387 -2.5826 -2.5826 -2.4940 -2.4940 -2.4420 -2.4420 -2.2972 -2.2972 -0.6310 -0.6310 -0.4899 -0.4899 0.1028 0.1028 5.4559 5.4559 5.7704 5.7704 5.8858 5.8858 6.6979 6.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6263 0.1624 ( 5006 PWs) bands (ev): -27.4609 -27.4609 -16.3151 -16.3151 -16.3104 -16.3104 -11.1773 -11.1773 -11.0193 -11.0193 -10.9201 -10.9201 -10.8950 -10.8950 -5.5813 -5.5813 -3.5240 -3.5240 -2.7109 -2.7109 -2.6034 -2.6034 -2.5041 -2.5041 -2.4305 -2.4305 -2.2891 -2.2891 -0.6241 -0.6241 -0.4940 -0.4940 0.0998 0.0998 5.4250 5.4250 5.7219 5.7219 5.9164 5.9164 6.8938 6.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6263-0.1550 ( 5021 PWs) bands (ev): -27.4609 -27.4609 -16.3175 -16.3175 -16.3080 -16.3080 -11.1800 -11.1800 -11.0235 -11.0235 -10.9141 -10.9141 -10.8936 -10.8936 -5.5882 -5.5882 -3.5034 -3.5034 -2.7269 -2.7269 -2.6389 -2.6389 -2.4583 -2.4583 -2.3787 -2.3787 -2.3442 -2.3442 -0.6401 -0.6401 -0.4916 -0.4916 0.1040 0.1040 5.4469 5.4469 5.7043 5.7043 5.9990 5.9990 6.8253 6.8253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4660 0.0000 ( 5025 PWs) bands (ev): -27.4615 -27.4615 -16.3261 -16.3261 -16.3050 -16.3050 -11.1746 -11.1746 -11.0345 -11.0345 -10.9153 -10.9153 -10.8935 -10.8935 -5.5661 -5.5661 -3.5326 -3.5326 -2.6767 -2.6767 -2.5909 -2.5909 -2.4725 -2.4725 -2.3683 -2.3683 -2.3195 -2.3195 -0.6223 -0.6223 -0.5205 -0.5205 0.0961 0.0961 5.4731 5.4731 5.7204 5.7204 5.8476 5.8476 6.5994 6.5994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4660 0.1587 ( 5035 PWs) bands (ev): -27.4615 -27.4615 -16.3223 -16.3223 -16.3089 -16.3089 -11.1748 -11.1748 -11.0357 -11.0357 -10.9191 -10.9191 -10.8880 -10.8880 -5.5720 -5.5720 -3.4833 -3.4833 -2.7277 -2.7277 -2.5640 -2.5640 -2.4969 -2.4969 -2.4113 -2.4113 -2.2970 -2.2970 -0.6212 -0.6212 -0.4839 -0.4839 0.0897 0.0897 5.4691 5.4691 5.5748 5.5748 6.0024 6.0024 6.7075 6.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4660-0.1587 ( 5035 PWs) bands (ev): -27.4615 -27.4615 -16.3223 -16.3223 -16.3089 -16.3089 -11.1748 -11.1748 -11.0357 -11.0357 -10.9191 -10.9191 -10.8880 -10.8880 -5.5720 -5.5720 -3.4833 -3.4833 -2.7277 -2.7277 -2.5640 -2.5640 -2.4969 -2.4969 -2.4113 -2.4113 -2.2970 -2.2970 -0.6212 -0.6212 -0.4839 -0.4839 0.0897 0.0897 5.4691 5.4691 5.5748 5.5748 6.0024 6.0024 6.7075 6.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3057-0.0037 ( 5021 PWs) bands (ev): -27.4637 -27.4637 -16.3334 -16.3334 -16.3080 -16.3080 -11.1687 -11.1687 -11.0814 -11.0814 -10.9114 -10.9114 -10.8688 -10.8688 -5.5728 -5.5728 -3.5705 -3.5705 -2.6722 -2.6722 -2.5526 -2.5526 -2.3915 -2.3915 -2.2764 -2.2764 -2.2604 -2.2604 -0.6070 -0.6070 -0.4940 -0.4940 0.3420 0.3420 5.4805 5.4805 5.6762 5.6762 5.8271 5.8271 6.5323 6.5323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3057 0.1550 ( 5028 PWs) bands (ev): -27.4637 -27.4637 -16.3297 -16.3297 -16.3119 -16.3119 -11.1666 -11.1666 -11.0822 -11.0822 -10.9141 -10.9141 -10.8674 -10.8674 -5.5851 -5.5851 -3.4255 -3.4255 -2.8489 -2.8489 -2.5681 -2.5681 -2.4089 -2.4089 -2.3069 -2.3069 -2.2040 -2.2040 -0.5681 -0.5681 -0.4605 -0.4605 0.3312 0.3312 5.5047 5.5047 5.5851 5.5851 5.9978 5.9978 6.4440 6.4440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3057-0.1624 ( 5022 PWs) bands (ev): -27.4637 -27.4637 -16.3286 -16.3286 -16.3129 -16.3129 -11.1634 -11.1634 -11.0825 -11.0825 -10.9161 -10.9161 -10.8686 -10.8686 -5.5727 -5.5727 -3.5325 -3.5325 -2.7447 -2.7447 -2.5290 -2.5290 -2.4087 -2.4087 -2.3215 -2.3215 -2.2141 -2.2141 -0.5767 -0.5767 -0.4813 -0.4813 0.3351 0.3351 5.4409 5.4409 5.5776 5.5776 5.9247 5.9247 6.6799 6.6799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2182-0.0112 ( 5024 PWs) bands (ev): -27.4629 -27.4629 -16.3340 -16.3340 -16.3039 -16.3039 -11.1766 -11.1766 -11.0655 -11.0655 -10.9179 -10.9179 -10.8640 -10.8640 -5.5859 -5.5859 -3.4670 -3.4670 -2.8526 -2.8526 -2.6128 -2.6128 -2.4444 -2.4444 -2.2464 -2.2464 -2.1845 -2.1845 -0.6245 -0.6245 -0.5729 -0.5729 0.4477 0.4477 5.5317 5.5317 5.5937 5.5937 5.8565 5.8565 6.2503 6.2503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2182 0.1475 ( 5012 PWs) bands (ev): -27.4629 -27.4629 -16.3300 -16.3300 -16.3079 -16.3079 -11.1705 -11.1705 -11.0643 -11.0643 -10.9241 -10.9241 -10.8658 -10.8658 -5.5766 -5.5766 -3.4889 -3.4889 -2.7862 -2.7862 -2.6924 -2.6924 -2.4480 -2.4480 -2.2437 -2.2437 -2.1745 -2.1745 -0.6256 -0.6256 -0.5420 -0.5420 0.4468 0.4468 5.3868 5.3868 5.5576 5.5576 5.8763 5.8763 6.5192 6.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2182-0.1699 ( 5019 PWs) bands (ev): -27.4629 -27.4629 -16.3295 -16.3295 -16.3084 -16.3084 -11.1695 -11.1695 -11.0639 -11.0639 -10.9253 -10.9253 -10.8662 -10.8662 -5.5669 -5.5669 -3.5735 -3.5735 -2.7528 -2.7528 -2.5987 -2.5987 -2.4671 -2.4671 -2.2197 -2.2197 -2.2037 -2.2037 -0.6294 -0.6294 -0.5731 -0.5731 0.4502 0.4502 5.3323 5.3323 5.5548 5.5548 5.8772 5.8772 6.6601 6.6601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0579-0.0150 ( 5023 PWs) bands (ev): -27.4630 -27.4630 -16.3287 -16.3287 -16.3072 -16.3072 -11.1720 -11.1720 -11.0667 -11.0667 -10.9125 -10.9125 -10.8733 -10.8733 -5.5972 -5.5972 -3.4829 -3.4829 -2.8075 -2.8075 -2.5827 -2.5827 -2.4364 -2.4364 -2.3178 -2.3178 -2.2023 -2.2023 -0.6117 -0.6117 -0.4767 -0.4767 0.3824 0.3824 5.5157 5.5157 5.7340 5.7340 5.8710 5.8710 6.4604 6.4604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0579 0.1437 ( 5010 PWs) bands (ev): -27.4630 -27.4630 -16.3243 -16.3243 -16.3116 -16.3116 -11.1659 -11.1659 -11.0661 -11.0661 -10.9188 -10.9188 -10.8744 -10.8744 -5.5875 -5.5875 -3.5014 -3.5014 -2.8040 -2.8040 -2.6297 -2.6297 -2.4072 -2.4072 -2.3134 -2.3134 -2.1922 -2.1922 -0.5919 -0.5919 -0.4753 -0.4753 0.3796 0.3796 5.4502 5.4502 5.6744 5.6744 5.8593 5.8593 6.6833 6.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0579-0.1737 ( 5032 PWs) bands (ev): -27.4630 -27.4630 -16.3252 -16.3252 -16.3108 -16.3108 -11.1695 -11.1695 -11.0667 -11.0667 -10.9158 -10.9158 -10.8727 -10.8727 -5.5843 -5.5843 -3.5820 -3.5820 -2.7218 -2.7218 -2.5818 -2.5818 -2.4081 -2.4081 -2.2715 -2.2715 -2.2491 -2.2491 -0.6396 -0.6396 -0.4796 -0.4796 0.3850 0.3850 5.4828 5.4828 5.5826 5.5826 5.9595 5.9595 6.7360 6.7360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1024-0.0187 ( 5002 PWs) bands (ev): -27.4622 -27.4622 -16.3194 -16.3194 -16.3095 -16.3095 -11.1701 -11.1701 -11.0467 -11.0467 -10.9109 -10.9109 -10.8911 -10.8911 -5.6065 -5.6065 -3.5128 -3.5128 -2.7679 -2.7679 -2.5594 -2.5594 -2.4640 -2.4640 -2.3814 -2.3814 -2.2712 -2.2712 -0.6459 -0.6459 -0.4084 -0.4084 0.3454 0.3454 5.4169 5.4169 5.7147 5.7147 6.1064 6.1064 6.8861 6.8861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1024 0.1400 ( 5004 PWs) bands (ev): -27.4622 -27.4622 -16.3158 -16.3158 -16.3130 -16.3130 -11.1691 -11.1691 -11.0463 -11.0463 -10.9134 -10.9134 -10.8900 -10.8900 -5.6023 -5.6023 -3.5195 -3.5195 -2.8184 -2.8184 -2.6058 -2.6058 -2.4164 -2.4164 -2.3482 -2.3482 -2.2386 -2.2386 -0.6334 -0.6334 -0.4284 -0.4284 0.3374 0.3374 5.3555 5.3555 5.8549 5.8549 6.0691 6.0691 6.9064 6.9064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1024-0.1774 ( 5001 PWs) bands (ev): -27.4622 -27.4622 -16.3204 -16.3204 -16.3084 -16.3084 -11.1749 -11.1749 -11.0494 -11.0494 -10.9055 -10.9055 -10.8880 -10.8880 -5.6060 -5.6060 -3.5685 -3.5685 -2.7183 -2.7183 -2.6018 -2.6018 -2.3846 -2.3846 -2.3483 -2.3483 -2.2999 -2.2999 -0.6563 -0.6563 -0.4436 -0.4436 0.3459 0.3459 5.3790 5.3790 5.9419 5.9419 5.9748 5.9748 6.7791 6.7791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2627-0.0225 ( 4985 PWs) bands (ev): -27.4611 -27.4611 -16.3148 -16.3148 -16.3071 -16.3071 -11.1748 -11.1748 -11.0172 -11.0172 -10.9231 -10.9231 -10.8955 -10.8955 -5.6085 -5.6085 -3.5365 -3.5365 -2.7538 -2.7538 -2.6120 -2.6120 -2.5098 -2.5098 -2.3775 -2.3775 -2.3044 -2.3044 -0.6564 -0.6564 -0.4781 -0.4781 0.3890 0.3890 5.3675 5.3675 5.5970 5.5970 6.2789 6.2789 7.1217 7.1217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2627 0.1362 ( 4984 PWs) bands (ev): -27.4611 -27.4611 -16.3167 -16.3167 -16.3052 -16.3052 -11.1784 -11.1784 -11.0225 -11.0225 -10.9137 -10.9137 -10.8953 -10.8953 -5.6120 -5.6120 -3.5304 -3.5304 -2.8356 -2.8356 -2.6555 -2.6555 -2.4228 -2.4228 -2.3536 -2.3536 -2.2585 -2.2585 -0.6585 -0.6585 -0.5135 -0.5135 0.3802 0.3802 5.3140 5.3140 5.8364 5.8364 6.2414 6.2414 6.9341 6.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2627-0.1812 ( 4981 PWs) bands (ev): -27.4611 -27.4611 -16.3187 -16.3187 -16.3032 -16.3032 -11.1820 -11.1820 -11.0269 -11.0269 -10.9058 -10.9058 -10.8943 -10.8943 -5.6169 -5.6169 -3.5435 -3.5435 -2.7937 -2.7937 -2.6410 -2.6410 -2.4122 -2.4122 -2.3835 -2.3835 -2.2717 -2.2717 -0.6557 -0.6557 -0.5297 -0.5297 0.3845 0.3845 5.3217 5.3217 5.8970 5.8970 6.1632 6.1632 6.8182 6.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6991 0.0000 ( 4997 PWs) bands (ev): -27.4605 -27.4605 -16.3112 -16.3112 -16.3093 -16.3093 -11.1776 -11.1776 -11.0033 -11.0033 -10.9262 -10.9262 -10.9006 -10.9006 -5.5981 -5.5981 -3.5349 -3.5349 -2.7303 -2.7303 -2.5815 -2.5815 -2.5572 -2.5572 -2.4255 -2.4255 -2.3120 -2.3120 -0.6442 -0.6442 -0.4963 -0.4963 0.2356 0.2356 5.3857 5.3857 5.6404 5.6404 6.1485 6.1485 6.9992 6.9993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6991 0.1587 ( 5003 PWs) bands (ev): -27.4605 -27.4605 -16.3151 -16.3151 -16.3053 -16.3053 -11.1827 -11.1827 -11.0144 -11.0144 -10.9098 -10.9098 -10.8996 -10.8996 -5.6060 -5.6060 -3.5234 -3.5234 -2.7911 -2.7911 -2.6496 -2.6496 -2.4502 -2.4502 -2.3881 -2.3881 -2.3038 -2.3038 -0.6458 -0.6458 -0.5301 -0.5301 0.2325 0.2325 5.3496 5.3496 5.8933 5.8933 6.0383 6.0383 6.9200 6.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6991-0.1587 ( 5003 PWs) bands (ev): -27.4605 -27.4605 -16.3151 -16.3151 -16.3053 -16.3053 -11.1827 -11.1827 -11.0144 -11.0144 -10.9098 -10.9098 -10.8996 -10.8996 -5.6060 -5.6060 -3.5234 -3.5234 -2.7911 -2.7911 -2.6496 -2.6496 -2.4502 -2.4502 -2.3881 -2.3881 -2.3038 -2.3038 -0.6458 -0.6458 -0.5301 -0.5301 0.2325 0.2325 5.3496 5.3496 5.8933 5.8933 6.0383 6.0383 6.9200 6.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5388-0.0037 ( 5006 PWs) bands (ev): -27.4609 -27.4609 -16.3193 -16.3193 -16.3062 -16.3062 -11.1769 -11.1769 -11.0177 -11.0177 -10.9177 -10.9177 -10.8998 -10.8998 -5.5829 -5.5829 -3.5076 -3.5076 -2.7387 -2.7387 -2.5826 -2.5826 -2.4940 -2.4940 -2.4420 -2.4420 -2.2972 -2.2972 -0.6310 -0.6310 -0.4899 -0.4899 0.1028 0.1028 5.4559 5.4559 5.7704 5.7704 5.8858 5.8858 6.6979 6.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5388 0.1550 ( 5021 PWs) bands (ev): -27.4609 -27.4609 -16.3175 -16.3175 -16.3080 -16.3080 -11.1800 -11.1800 -11.0235 -11.0235 -10.9141 -10.9141 -10.8936 -10.8936 -5.5882 -5.5882 -3.5034 -3.5034 -2.7269 -2.7269 -2.6389 -2.6389 -2.4583 -2.4583 -2.3787 -2.3787 -2.3442 -2.3442 -0.6401 -0.6401 -0.4916 -0.4916 0.1040 0.1040 5.4469 5.4469 5.7043 5.7043 5.9990 5.9990 6.8253 6.8253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5388-0.1624 ( 5006 PWs) bands (ev): -27.4609 -27.4609 -16.3151 -16.3151 -16.3104 -16.3104 -11.1773 -11.1773 -11.0193 -11.0193 -10.9201 -10.9201 -10.8950 -10.8950 -5.5813 -5.5813 -3.5240 -3.5240 -2.7109 -2.7109 -2.6034 -2.6034 -2.5041 -2.5041 -2.4305 -2.4305 -2.2891 -2.2891 -0.6241 -0.6241 -0.4940 -0.4940 0.0998 0.0998 5.4250 5.4250 5.7219 5.7219 5.9164 5.9164 6.8938 6.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3785-0.0075 ( 5024 PWs) bands (ev): -27.4619 -27.4619 -16.3300 -16.3300 -16.3032 -16.3032 -11.1772 -11.1772 -11.0453 -11.0453 -10.9189 -10.9189 -10.8776 -10.8776 -5.5783 -5.5783 -3.4767 -3.4767 -2.8270 -2.8270 -2.6103 -2.6103 -2.4417 -2.4417 -2.3215 -2.3215 -2.2354 -2.2354 -0.6349 -0.6349 -0.5646 -0.5646 0.2807 0.2807 5.5099 5.5099 5.6518 5.6518 5.8644 5.8644 6.3766 6.3766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3785 0.1512 ( 5021 PWs) bands (ev): -27.4619 -27.4619 -16.3265 -16.3265 -16.3068 -16.3068 -11.1756 -11.1756 -11.0448 -11.0448 -10.9227 -10.9227 -10.8760 -10.8760 -5.5756 -5.5756 -3.4885 -3.4885 -2.7574 -2.7574 -2.6781 -2.6781 -2.4563 -2.4563 -2.3051 -2.3051 -2.2393 -2.2393 -0.6579 -0.6579 -0.5239 -0.5239 0.2780 0.2780 5.4342 5.4342 5.5543 5.5543 5.9875 5.9875 6.5646 6.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3785-0.1662 ( 5021 PWs) bands (ev): -27.4619 -27.4619 -16.3256 -16.3256 -16.3078 -16.3078 -11.1724 -11.1724 -11.0420 -11.0420 -10.9273 -10.9273 -10.8781 -10.8781 -5.5646 -5.5646 -3.5468 -3.5468 -2.7286 -2.7286 -2.6168 -2.6168 -2.4842 -2.4842 -2.3229 -2.3229 -2.2317 -2.2317 -0.6163 -0.6163 -0.5686 -0.5686 0.2802 0.2802 5.3894 5.3894 5.5585 5.5585 5.8806 5.8806 6.7160 6.7160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8181 ev ! total energy = -157.87864333 Ry Harris-Foulkes estimate = -157.87864333 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -79.35356536 Ry hartree contribution = 50.82610552 Ry xc contribution = -47.50203859 Ry ewald contribution = -81.84914490 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KC2IN2.save init_run : 13.61s CPU 7.14s WALL ( 1 calls) electrons : 304.48s CPU 159.43s WALL ( 1 calls) Called by init_run: wfcinit : 12.36s CPU 6.35s WALL ( 1 calls) potinit : 0.19s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 265.19s CPU 138.95s WALL ( 9 calls) sum_band : 37.10s CPU 19.30s WALL ( 9 calls) v_of_rho : 0.22s CPU 0.12s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.20s CPU 0.11s WALL ( 10 calls) newd : 1.73s CPU 0.91s WALL ( 10 calls) mix_rho : 0.20s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.19s WALL ( 1406 calls) cegterg : 262.18s CPU 137.42s WALL ( 666 calls) Called by sum_band: sum_band:bec : 5.40s CPU 2.73s WALL ( 666 calls) addusdens : 0.85s CPU 0.45s WALL ( 9 calls) Called by *egterg: h_psi : 161.40s CPU 84.78s WALL ( 2781 calls) s_psi : 3.84s CPU 1.99s WALL ( 2781 calls) g_psi : 0.10s CPU 0.05s WALL ( 2041 calls) cdiaghg : 89.49s CPU 46.94s WALL ( 2707 calls) cegterg:over : 7.98s CPU 4.02s WALL ( 2041 calls) cegterg:upda : 4.26s CPU 2.19s WALL ( 2041 calls) cegterg:last : 1.42s CPU 0.79s WALL ( 666 calls) cdiaghg:chol : 2.98s CPU 1.61s WALL ( 2707 calls) cdiaghg:inve : 0.61s CPU 0.33s WALL ( 2707 calls) cdiaghg:para : 6.60s CPU 3.52s WALL ( 5414 calls) Called by h_psi: h_psi:vloc : 150.82s CPU 79.32s WALL ( 2781 calls) h_psi:vnl : 10.46s CPU 5.40s WALL ( 2781 calls) add_vuspsi : 5.43s CPU 2.81s WALL ( 2781 calls) General routines calbec : 6.58s CPU 3.38s WALL ( 3447 calls) fft : 0.74s CPU 0.40s WALL ( 294 calls) ffts : 0.10s CPU 0.05s WALL ( 76 calls) fftw : 174.46s CPU 91.64s WALL ( 370924 calls) interpolate : 0.22s CPU 0.12s WALL ( 76 calls) Parallel routines fft_scatter : 137.24s CPU 71.92s WALL ( 371294 calls) PWSCF : 5m29.28s CPU 3m 5.55s WALL This run was terminated on: 22:33:34 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=