Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 27 8 853 569 93 Max 36 28 9 859 585 96 Sum 1285 1003 301 30827 20827 3383 bravais-lattice index = 14 lattice parameter (alat) = 8.6738 a.u. unit-cell volume = 461.4360 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 8.673789 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 100 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0116618 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0116618 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0116618 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0116618 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0116618 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0116618 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0116618 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0116618 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0116618 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0116618 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0116618 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0116618 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0116618 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0116618 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0116618 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0116618 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0116618 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0116618 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0116618 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0116618 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0116618 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0116618 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0116618 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0116618 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0116618 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0116618 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0116618 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0116618 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0116618 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0116618 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0116618 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0116618 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0116618 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0116618 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0116618 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0116618 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0116618 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0116618 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0116618 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0116618 k( 45) = ( -0.1428571 -0.0824786 -0.0583212), wk = 0.0058309 k( 46) = ( -0.1428571 -0.0824786 0.1166424), wk = 0.0058309 k( 47) = ( -0.1428571 -0.0824786 0.2916059), wk = 0.0058309 k( 48) = ( -0.1428571 -0.0824786 0.4665695), wk = 0.0058309 k( 49) = ( -0.1428571 -0.0824786 -0.5832118), wk = 0.0058309 k( 50) = ( -0.1428571 -0.0824786 -0.4082483), wk = 0.0058309 k( 51) = ( -0.1428571 -0.0824786 -0.2332847), wk = 0.0058309 k( 52) = ( -0.2857143 -0.1649572 -0.1166424), wk = 0.0058309 k( 53) = ( -0.2857143 -0.1649572 0.0583212), wk = 0.0058309 k( 54) = ( -0.2857143 -0.1649572 0.2332847), wk = 0.0058309 k( 55) = ( -0.2857143 -0.1649572 0.4082483), wk = 0.0058309 k( 56) = ( -0.2857143 -0.1649572 -0.6415330), wk = 0.0058309 k( 57) = ( -0.2857143 -0.1649572 -0.4665695), wk = 0.0058309 k( 58) = ( -0.2857143 -0.1649572 -0.2916059), wk = 0.0058309 k( 59) = ( -0.4285714 -0.2474358 -0.1749636), wk = 0.0058309 k( 60) = ( -0.4285714 -0.2474358 0.0000000), wk = 0.0058309 k( 61) = ( -0.4285714 -0.2474358 0.1749636), wk = 0.0058309 k( 62) = ( -0.4285714 -0.2474358 0.3499271), wk = 0.0058309 k( 63) = ( -0.4285714 -0.2474358 -0.6998542), wk = 0.0058309 k( 64) = ( -0.4285714 -0.2474358 -0.5248907), wk = 0.0058309 k( 65) = ( -0.4285714 -0.2474358 -0.3499271), wk = 0.0058309 k( 66) = ( -0.2857143 -0.0000000 -0.1749636), wk = 0.0116618 k( 67) = ( 0.1428571 -0.2474358 -0.1749636), wk = 0.0116618 k( 68) = ( 0.1428571 -0.2474358 -0.0000000), wk = 0.0058309 k( 69) = ( -0.2857143 -0.0000000 0.3499271), wk = 0.0116618 k( 70) = ( 0.1428571 -0.2474358 0.3499271), wk = 0.0116618 k( 71) = ( -0.2857143 -0.0000000 -0.6998542), wk = 0.0116618 k( 72) = ( 0.1428571 -0.2474358 -0.6998542), wk = 0.0116618 k( 73) = ( -0.4285714 -0.0824786 -0.2332847), wk = 0.0116618 k( 74) = ( 0.2857143 -0.3299144 -0.2332847), wk = 0.0116618 k( 75) = ( -0.4285714 -0.0824786 -0.0583212), wk = 0.0116618 k( 76) = ( 0.2857143 -0.3299144 -0.0583212), wk = 0.0116618 k( 77) = ( -0.4285714 -0.0824786 0.1166424), wk = 0.0116618 k( 78) = ( 0.2857143 -0.3299144 0.1166424), wk = 0.0116618 k( 79) = ( -0.4285714 -0.0824786 0.2916059), wk = 0.0116618 k( 80) = ( 0.2857143 -0.3299144 0.2916059), wk = 0.0116618 k( 81) = ( -0.4285714 -0.0824786 -0.7581754), wk = 0.0116618 k( 82) = ( 0.2857143 -0.3299144 -0.7581754), wk = 0.0116618 k( 83) = ( -0.4285714 -0.0824786 -0.5832118), wk = 0.0116618 k( 84) = ( 0.2857143 -0.3299144 -0.5832118), wk = 0.0116618 k( 85) = ( -0.4285714 -0.0824786 -0.4082483), wk = 0.0116618 k( 86) = ( 0.2857143 -0.3299144 -0.4082483), wk = 0.0116618 k( 87) = ( 0.4285714 0.4123930 0.1166424), wk = 0.0116618 k( 88) = ( -0.5714286 0.1649572 0.1166424), wk = 0.0116618 k( 89) = ( 0.4285714 0.4123930 0.4665695), wk = 0.0116618 k( 90) = ( -0.5714286 0.1649572 0.4665695), wk = 0.0116618 k( 91) = ( 0.4285714 0.4123930 0.6415330), wk = 0.0116618 k( 92) = ( -0.5714286 0.1649572 0.6415330), wk = 0.0116618 k( 93) = ( 0.4285714 0.4123930 -0.4082483), wk = 0.0058309 k( 94) = ( 0.4285714 0.5773503 0.0583212), wk = 0.0116618 k( 95) = ( -0.7142857 0.0824786 0.0583212), wk = 0.0116618 k( 96) = ( 0.4285714 0.5773503 0.2332847), wk = 0.0116618 k( 97) = ( -0.7142857 0.0824786 0.2332847), wk = 0.0116618 k( 98) = ( -0.7142857 0.0824786 0.4082483), wk = 0.0058309 k( 99) = ( 0.4285714 0.5773503 -0.2916059), wk = 0.0116618 k( 100) = ( -0.7142857 0.0824786 -0.2916059), wk = 0.0116618 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0116618 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0116618 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0116618 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0116618 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0116618 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0116618 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0116618 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0116618 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0116618 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0116618 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0116618 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0116618 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0116618 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0116618 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0116618 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0116618 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0116618 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0116618 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0116618 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0116618 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0116618 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0116618 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0116618 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0116618 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0116618 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0116618 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0116618 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0116618 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0116618 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0116618 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0116618 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0116618 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0116618 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0116618 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0116618 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0116618 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0116618 k( 45) = ( -0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 46) = ( -0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 47) = ( -0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 48) = ( -0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 49) = ( -0.1428571 -0.1428571 -0.5714286), wk = 0.0058309 k( 50) = ( -0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 51) = ( -0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 52) = ( -0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 53) = ( -0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 54) = ( -0.2857143 -0.2857143 -0.0000000), wk = 0.0058309 k( 55) = ( -0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 56) = ( -0.2857143 -0.2857143 -0.7142857), wk = 0.0058309 k( 57) = ( -0.2857143 -0.2857143 -0.5714286), wk = 0.0058309 k( 58) = ( -0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 59) = ( -0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 60) = ( -0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 61) = ( -0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 62) = ( -0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 63) = ( -0.4285714 -0.4285714 -0.8571429), wk = 0.0058309 k( 64) = ( -0.4285714 -0.4285714 -0.7142857), wk = 0.0058309 k( 65) = ( -0.4285714 -0.4285714 -0.5714286), wk = 0.0058309 k( 66) = ( -0.2857143 -0.1428571 -0.2857143), wk = 0.0116618 k( 67) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0116618 k( 68) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 69) = ( -0.2857143 -0.1428571 0.1428571), wk = 0.0116618 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0116618 k( 71) = ( -0.2857143 -0.1428571 -0.7142857), wk = 0.0116618 k( 72) = ( 0.1428571 -0.1428571 -0.5714286), wk = 0.0116618 k( 73) = ( -0.4285714 -0.2857143 -0.4285714), wk = 0.0116618 k( 74) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0116618 k( 75) = ( -0.4285714 -0.2857143 -0.2857143), wk = 0.0116618 k( 76) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0116618 k( 77) = ( -0.4285714 -0.2857143 -0.1428571), wk = 0.0116618 k( 78) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0116618 k( 79) = ( -0.4285714 -0.2857143 -0.0000000), wk = 0.0116618 k( 80) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0116618 k( 81) = ( -0.4285714 -0.2857143 -0.8571429), wk = 0.0116618 k( 82) = ( 0.2857143 -0.1428571 -0.5714286), wk = 0.0116618 k( 83) = ( -0.4285714 -0.2857143 -0.7142857), wk = 0.0116618 k( 84) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0116618 k( 85) = ( -0.4285714 -0.2857143 -0.5714286), wk = 0.0116618 k( 86) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0116618 k( 87) = ( 0.4285714 0.5714286 0.4285714), wk = 0.0116618 k( 88) = ( -0.5714286 -0.1428571 -0.1428571), wk = 0.0116618 k( 89) = ( 0.4285714 0.5714286 0.7142857), wk = 0.0116618 k( 90) = ( -0.5714286 -0.1428571 0.1428571), wk = 0.0116618 k( 91) = ( 0.4285714 0.5714286 0.8571429), wk = 0.0116618 k( 92) = ( -0.5714286 -0.1428571 0.2857143), wk = 0.0116618 k( 93) = ( 0.4285714 0.5714286 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 0.7142857 0.4285714), wk = 0.0116618 k( 95) = ( -0.7142857 -0.2857143 -0.2857143), wk = 0.0116618 k( 96) = ( 0.4285714 0.7142857 0.5714286), wk = 0.0116618 k( 97) = ( -0.7142857 -0.2857143 -0.1428571), wk = 0.0116618 k( 98) = ( -0.7142857 -0.2857143 0.0000000), wk = 0.0058309 k( 99) = ( 0.4285714 0.7142857 0.1428571), wk = 0.0116618 k( 100) = ( -0.7142857 -0.2857143 -0.5714286), wk = 0.0116618 Dense grid: 30827 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 20827 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 158, 36) NL pseudopotentials 0.08 Mb ( 79, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 858) G-vector shells 0.00 Mb ( 260) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 158, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 68, 2, 36) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 27.99781, renormalised to 28.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 21.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.56E-05, avg # of iterations = 3.6 total cpu time spent up to now is 14.7 secs total energy = -325.83097389 Ry Harris-Foulkes estimate = -325.83357174 Ry estimated scf accuracy < 0.02174234 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 19.0 secs total energy = -325.83160998 Ry Harris-Foulkes estimate = -325.83170276 Ry estimated scf accuracy < 0.00161916 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-06, avg # of iterations = 2.1 total cpu time spent up to now is 25.0 secs total energy = -325.83182952 Ry Harris-Foulkes estimate = -325.83186832 Ry estimated scf accuracy < 0.00008084 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 2.0 total cpu time spent up to now is 30.7 secs total energy = -325.83185047 Ry Harris-Foulkes estimate = -325.83184809 Ry estimated scf accuracy < 0.00000290 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 35.7 secs total energy = -325.83185101 Ry Harris-Foulkes estimate = -325.83185088 Ry estimated scf accuracy < 0.00000011 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-10, avg # of iterations = 2.4 total cpu time spent up to now is 40.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -14.2336 -14.2336 -14.2336 -14.2336 -14.1365 -14.1365 -14.1365 -14.1365 -13.3322 -13.3322 -13.1196 -13.1196 -13.1196 -13.1196 -13.0665 -13.0665 -13.0665 -13.0665 -12.9494 -12.9494 -2.6834 -2.6834 7.2868 7.2868 7.5363 7.5363 8.2170 8.2170 8.2170 8.2170 9.7518 9.7518 10.2270 10.2270 10.2270 10.2270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2622 PWs) bands (ev): -14.2360 -14.2360 -14.2288 -14.2288 -14.1414 -14.1414 -14.1332 -14.1332 -13.3204 -13.3204 -13.1429 -13.1429 -13.1330 -13.1330 -13.0519 -13.0519 -13.0485 -13.0485 -12.9550 -12.9550 -2.4871 -2.4871 5.4601 5.4601 7.4046 7.4046 7.8564 7.8564 8.4949 8.4949 10.3721 10.3721 10.6847 10.6847 10.9948 10.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9855 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2584 PWs) bands (ev): -14.2404 -14.2404 -14.2159 -14.2159 -14.1543 -14.1543 -14.1265 -14.1265 -13.2908 -13.2908 -13.1806 -13.1806 -13.1524 -13.1524 -13.0297 -13.0297 -13.0241 -13.0241 -12.9695 -12.9695 -1.9290 -1.9290 3.3906 3.3906 6.8988 6.8988 7.3352 7.3352 8.1792 8.1792 10.9175 10.9175 11.2004 11.2004 12.9705 12.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 ( 2581 PWs) bands (ev): -14.2433 -14.2433 -14.1997 -14.1997 -14.1702 -14.1702 -14.1219 -14.1219 -13.2564 -13.2564 -13.2152 -13.2152 -13.1637 -13.1637 -13.0161 -13.0161 -13.0051 -13.0051 -12.9869 -12.9869 -1.2173 -1.2173 1.8746 1.8746 6.6022 6.6022 7.0354 7.0354 7.9386 7.9386 11.0360 11.0360 11.2548 11.2548 13.6613 13.6613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1395 0.1395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2622 PWs) bands (ev): -14.2360 -14.2360 -14.2288 -14.2288 -14.1414 -14.1414 -14.1332 -14.1332 -13.3204 -13.3204 -13.1429 -13.1429 -13.1330 -13.1330 -13.0519 -13.0519 -13.0485 -13.0485 -12.9550 -12.9550 -2.4871 -2.4871 5.4601 5.4601 7.4046 7.4046 7.8564 7.8564 8.4949 8.4949 10.3721 10.3721 10.6847 10.6847 10.9948 10.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9855 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2613 PWs) bands (ev): -14.2345 -14.2345 -14.2296 -14.2296 -14.1415 -14.1415 -14.1334 -14.1334 -13.3164 -13.3164 -13.1529 -13.1529 -13.1308 -13.1308 -13.0492 -13.0492 -13.0458 -13.0458 -12.9558 -12.9558 -2.4200 -2.4200 5.3640 5.3640 6.9965 6.9965 7.2158 7.2158 9.4506 9.4506 9.6937 9.6937 11.2501 11.2501 11.3197 11.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2606 PWs) bands (ev): -14.2382 -14.2382 -14.2202 -14.2202 -14.1510 -14.1510 -14.1277 -14.1277 -13.2928 -13.2928 -13.1809 -13.1809 -13.1444 -13.1443 -13.0450 -13.0450 -13.0212 -13.0212 -12.9630 -12.9630 -1.9738 -1.9738 3.8079 3.8079 6.3763 6.3763 6.6734 6.6734 9.4415 9.4415 10.1251 10.1251 11.9760 11.9760 12.1070 12.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 0.4666 ( 2585 PWs) bands (ev): -14.2422 -14.2422 -14.2055 -14.2055 -14.1660 -14.1660 -14.1211 -14.1211 -13.2622 -13.2622 -13.2067 -13.2067 -13.1577 -13.1577 -13.0470 -13.0470 -13.0026 -13.0026 -12.9673 -12.9673 -1.2592 -1.2592 2.2077 2.2077 5.7867 5.7867 6.4317 6.4317 9.1805 9.1805 10.8234 10.8234 12.0034 12.0034 12.8109 12.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.5832 ( 2586 PWs) bands (ev): -14.2437 -14.2437 -14.1971 -14.1970 -14.1747 -14.1747 -14.1186 -14.1186 -13.2493 -13.2493 -13.2165 -13.2165 -13.1615 -13.1615 -13.0503 -13.0502 -12.9978 -12.9978 -12.9670 -12.9670 -0.9012 -0.9012 1.6157 1.6157 5.4822 5.4822 6.5610 6.5610 9.0648 9.0648 11.0718 11.0718 11.7050 11.7050 14.0573 14.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.4082 ( 2585 PWs) bands (ev): -14.2421 -14.2421 -14.2086 -14.2085 -14.1632 -14.1632 -14.1216 -14.1216 -13.2728 -13.2728 -13.1988 -13.1988 -13.1519 -13.1519 -13.0512 -13.0512 -13.0019 -13.0019 -12.9680 -12.9680 -1.5168 -1.5168 2.7008 2.7008 5.5834 5.5834 6.9996 6.9996 9.1622 9.1622 11.2399 11.2399 11.3840 11.3840 12.8767 12.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.2333 ( 2605 PWs) bands (ev): -14.2385 -14.2385 -14.2220 -14.2220 -14.1491 -14.1491 -14.1284 -14.1284 -13.3028 -13.3028 -13.1699 -13.1699 -13.1396 -13.1396 -13.0511 -13.0511 -13.0236 -13.0236 -12.9618 -12.9618 -2.1662 -2.1662 4.3061 4.3061 6.2700 6.2700 7.5496 7.5496 9.1679 9.1679 10.6539 10.6539 10.8750 10.8750 12.0364 12.0364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.1166 ( 2584 PWs) bands (ev): -14.2404 -14.2404 -14.2159 -14.2159 -14.1543 -14.1543 -14.1265 -14.1265 -13.2908 -13.2908 -13.1806 -13.1806 -13.1524 -13.1524 -13.0297 -13.0297 -13.0241 -13.0241 -12.9695 -12.9695 -1.9290 -1.9290 3.3906 3.3906 6.8988 6.8988 7.3352 7.3352 8.1792 8.1792 10.9175 10.9175 11.2004 11.2004 12.9705 12.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299 0.0583 ( 2606 PWs) bands (ev): -14.2382 -14.2382 -14.2202 -14.2202 -14.1510 -14.1510 -14.1277 -14.1277 -13.2928 -13.2928 -13.1809 -13.1809 -13.1444 -13.1443 -13.0450 -13.0450 -13.0212 -13.0212 -12.9630 -12.9630 -1.9738 -1.9738 3.8079 3.8079 6.3763 6.3763 6.6734 6.6734 9.4415 9.4415 10.1251 10.1251 11.9760 11.9760 12.1070 12.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299 0.2333 ( 2610 PWs) bands (ev): -14.2345 -14.2345 -14.2223 -14.2223 -14.1493 -14.1493 -14.1299 -14.1299 -13.2767 -13.2767 -13.1962 -13.1962 -13.1474 -13.1474 -13.0492 -13.0492 -13.0142 -13.0142 -12.9609 -12.9609 -1.6405 -1.6405 3.2403 3.2403 6.0250 6.0250 6.1190 6.1190 8.7665 8.7665 9.9320 9.9320 13.1815 13.1815 13.2868 13.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299 0.4082 ( 2586 PWs) bands (ev): -14.2373 -14.2373 -14.2146 -14.2146 -14.1571 -14.1571 -14.1250 -14.1250 -13.2550 -13.2550 -13.2099 -13.2098 -13.1507 -13.1507 -13.0710 -13.0710 -12.9977 -12.9977 -12.9574 -12.9574 -0.9807 -0.9807 2.0852 2.0852 5.3174 5.3174 5.8410 5.8410 9.0240 9.0240 10.1036 10.1036 13.0521 13.0521 13.6862 13.6862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.6415 ( 2589 PWs) bands (ev): -14.2416 -14.2416 -14.2051 -14.2050 -14.1683 -14.1683 -14.1177 -14.1177 -13.2498 -13.2498 -13.2052 -13.2052 -13.1511 -13.1511 -13.0900 -13.0900 -12.9958 -12.9958 -12.9488 -12.9488 -0.3668 -0.3668 1.2606 1.2606 4.6272 4.6272 5.9636 5.9636 9.1453 9.1453 11.7801 11.7801 12.7987 12.7987 13.2764 13.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.4666 ( 2592 PWs) bands (ev): -14.2434 -14.2434 -14.2015 -14.2014 -14.1723 -14.1722 -14.1163 -14.1163 -13.2552 -13.2551 -13.2065 -13.2065 -13.1493 -13.1493 -13.0816 -13.0816 -12.9963 -12.9963 -12.9531 -12.9531 -0.8220 -0.8220 1.8269 1.8269 4.5996 4.5996 6.4203 6.4203 9.3874 9.3874 12.3159 12.3159 12.4628 12.4628 12.7440 12.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.2916 ( 2585 PWs) bands (ev): -14.2421 -14.2421 -14.2086 -14.2085 -14.1632 -14.1632 -14.1216 -14.1216 -13.2728 -13.2728 -13.1988 -13.1988 -13.1519 -13.1519 -13.0512 -13.0512 -13.0019 -13.0019 -12.9680 -12.9680 -1.5168 -1.5168 2.7008 2.7008 5.5834 5.5834 6.9996 6.9996 9.1622 9.1622 11.2399 11.2399 11.3840 11.3840 12.8767 12.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.1750 ( 2581 PWs) bands (ev): -14.2433 -14.2433 -14.1997 -14.1997 -14.1702 -14.1702 -14.1219 -14.1219 -13.2564 -13.2564 -13.2152 -13.2152 -13.1637 -13.1637 -13.0161 -13.0161 -13.0051 -13.0051 -12.9869 -12.9869 -1.2173 -1.2173 1.8746 1.8746 6.6022 6.6022 7.0354 7.0354 7.9386 7.9386 11.0360 11.0360 11.2548 11.2548 13.6613 13.6613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1395 0.1395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2585 PWs) bands (ev): -14.2422 -14.2422 -14.2055 -14.2055 -14.1660 -14.1660 -14.1211 -14.1211 -13.2622 -13.2622 -13.2067 -13.2067 -13.1577 -13.1577 -13.0470 -13.0470 -13.0026 -13.0026 -12.9673 -12.9673 -1.2592 -1.2592 2.2077 2.2077 5.7867 5.7867 6.4317 6.4317 9.1805 9.1805 10.8234 10.8234 12.0034 12.0034 12.8109 12.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949 0.1750 ( 2586 PWs) bands (ev): -14.2373 -14.2373 -14.2146 -14.2146 -14.1571 -14.1571 -14.1250 -14.1250 -13.2550 -13.2550 -13.2099 -13.2098 -13.1507 -13.1507 -13.0710 -13.0710 -12.9977 -12.9977 -12.9574 -12.9574 -0.9807 -0.9807 2.0852 2.0852 5.3174 5.3174 5.8410 5.8410 9.0240 9.0240 10.1036 10.1036 13.0521 13.0521 13.6862 13.6862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949 0.3499 ( 2574 PWs) bands (ev): -14.2299 -14.2299 -14.2227 -14.2227 -14.1460 -14.1460 -14.1348 -14.1348 -13.2398 -13.2398 -13.2226 -13.2226 -13.1399 -13.1399 -13.0936 -13.0936 -12.9808 -12.9808 -12.9628 -12.9628 -0.3819 -0.3819 1.2823 1.2823 5.4916 5.4916 5.5192 5.5192 8.5977 8.5977 9.0419 9.0419 15.0687 15.0688 15.2209 15.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.6999 ( 2588 PWs) bands (ev): -14.2351 -14.2351 -14.2162 -14.2161 -14.1551 -14.1551 -14.1263 -14.1263 -13.2439 -13.2439 -13.2129 -13.2129 -13.1306 -13.1306 -13.1132 -13.1131 -12.9862 -12.9862 -12.9525 -12.9525 0.2849 0.2849 0.5645 0.5645 4.9331 4.9331 5.5597 5.5597 8.8353 8.8353 9.7706 9.7706 14.6138 14.6138 14.9084 14.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.5249 ( 2589 PWs) bands (ev): -14.2416 -14.2416 -14.2051 -14.2050 -14.1683 -14.1683 -14.1177 -14.1177 -13.2498 -13.2498 -13.2052 -13.2052 -13.1511 -13.1511 -13.0900 -13.0900 -12.9958 -12.9958 -12.9488 -12.9488 -0.3668 -0.3668 1.2606 1.2606 4.6272 4.6272 5.9636 5.9636 9.1453 9.1453 11.7801 11.7801 12.7987 12.7987 13.2764 13.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.3499 ( 2586 PWs) bands (ev): -14.2437 -14.2437 -14.1971 -14.1970 -14.1747 -14.1747 -14.1186 -14.1186 -13.2493 -13.2493 -13.2165 -13.2165 -13.1615 -13.1615 -13.0503 -13.0502 -12.9978 -12.9978 -12.9670 -12.9670 -0.9012 -0.9012 1.6157 1.6157 5.4822 5.4822 6.5610 6.5610 9.0648 9.0648 11.0718 11.0718 11.7050 11.7050 14.0573 14.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474-0.1750 ( 2606 PWs) bands (ev): -14.2382 -14.2382 -14.2202 -14.2202 -14.1510 -14.1510 -14.1277 -14.1277 -13.2928 -13.2928 -13.1809 -13.1809 -13.1444 -13.1443 -13.0450 -13.0450 -13.0212 -13.0212 -12.9630 -12.9630 -1.9738 -1.9738 3.8079 3.8079 6.3763 6.3763 6.6734 6.6734 9.4415 9.4415 10.1251 10.1251 11.9760 11.9760 12.1070 12.1071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474-0.0000 ( 2605 PWs) bands (ev): -14.2385 -14.2385 -14.2220 -14.2220 -14.1491 -14.1491 -14.1284 -14.1284 -13.3028 -13.3028 -13.1699 -13.1699 -13.1396 -13.1396 -13.0511 -13.0511 -13.0236 -13.0236 -12.9618 -12.9618 -2.1662 -2.1662 4.3061 4.3061 6.2700 6.2700 7.5496 7.5496 9.1679 9.1679 10.6539 10.6539 10.8750 10.8750 12.0364 12.0364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474 0.3499 ( 2585 PWs) bands (ev): -14.2402 -14.2402 -14.2123 -14.2122 -14.1601 -14.1601 -14.1226 -14.1226 -13.2695 -13.2695 -13.2008 -13.2008 -13.1490 -13.1490 -13.0600 -13.0600 -13.0038 -13.0038 -12.9609 -12.9609 -1.4239 -1.4239 2.7506 2.7506 5.3452 5.3452 6.3629 6.3629 9.9907 9.9907 10.2529 10.2529 11.7758 11.7758 13.0159 13.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474-0.6999 ( 2597 PWs) bands (ev): -14.2425 -14.2425 -14.2034 -14.2033 -14.1700 -14.1700 -14.1174 -14.1174 -13.2523 -13.2523 -13.2070 -13.2070 -13.1538 -13.1538 -13.0784 -13.0784 -12.9980 -12.9980 -12.9521 -12.9521 -0.6971 -0.6971 1.6288 1.6288 4.8402 4.8402 5.9671 5.9671 10.0170 10.0170 10.9157 10.9157 12.2625 12.2625 13.4161 13.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124-0.2333 ( 2585 PWs) bands (ev): -14.2422 -14.2422 -14.2055 -14.2055 -14.1660 -14.1660 -14.1211 -14.1211 -13.2622 -13.2622 -13.2067 -13.2067 -13.1577 -13.1577 -13.0470 -13.0470 -13.0026 -13.0026 -12.9673 -12.9673 -1.2592 -1.2592 2.2077 2.2077 5.7867 5.7867 6.4317 6.4317 9.1805 9.1805 10.8234 10.8234 12.0034 12.0034 12.8109 12.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124-0.0583 ( 2585 PWs) bands (ev): -14.2421 -14.2421 -14.2086 -14.2085 -14.1632 -14.1632 -14.1216 -14.1216 -13.2728 -13.2728 -13.1988 -13.1988 -13.1519 -13.1519 -13.0512 -13.0512 -13.0019 -13.0019 -12.9680 -12.9680 -1.5168 -1.5168 2.7008 2.7008 5.5834 5.5834 6.9996 6.9996 9.1622 9.1622 11.2399 11.2399 11.3840 11.3840 12.8767 12.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124 0.1166 ( 2585 PWs) bands (ev): -14.2402 -14.2402 -14.2123 -14.2122 -14.1601 -14.1601 -14.1226 -14.1226 -13.2695 -13.2695 -13.2008 -13.2008 -13.1490 -13.1490 -13.0600 -13.0600 -13.0038 -13.0038 -12.9609 -12.9609 -1.4239 -1.4239 2.7506 2.7506 5.3452 5.3452 6.3629 6.3629 9.9907 9.9907 10.2529 10.2529 11.7758 11.7758 13.0159 13.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124 0.2916 ( 2586 PWs) bands (ev): -14.2373 -14.2373 -14.2146 -14.2146 -14.1571 -14.1571 -14.1250 -14.1250 -13.2550 -13.2550 -13.2099 -13.2098 -13.1507 -13.1507 -13.0710 -13.0710 -12.9977 -12.9977 -12.9574 -12.9574 -0.9807 -0.9807 2.0852 2.0852 5.3174 5.3174 5.8410 5.8410 9.0240 9.0240 10.1036 10.1036 13.0521 13.0521 13.6862 13.6862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124-0.7582 ( 2580 PWs) bands (ev): -14.2382 -14.2382 -14.2122 -14.2122 -14.1606 -14.1606 -14.1216 -14.1216 -13.2487 -13.2487 -13.2068 -13.2068 -13.1437 -13.1437 -13.0991 -13.0990 -12.9935 -12.9935 -12.9484 -12.9484 -0.2597 -0.2597 1.1921 1.1921 4.9648 4.9648 5.3305 5.3305 9.7804 9.7804 10.0687 10.0687 12.8349 12.8349 14.4857 14.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124-0.5832 ( 2588 PWs) bands (ev): -14.2410 -14.2410 -14.2074 -14.2073 -14.1669 -14.1668 -14.1168 -14.1168 -13.2514 -13.2514 -13.1981 -13.1981 -13.1427 -13.1427 -13.1090 -13.1090 -12.9967 -12.9967 -12.9424 -12.9424 0.0156 0.0156 0.9098 0.9098 4.5634 4.5634 5.3914 5.3914 10.1188 10.1188 11.8141 11.8141 12.4638 12.4638 12.5153 12.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124-0.4082 ( 2597 PWs) bands (ev): -14.2425 -14.2425 -14.2034 -14.2033 -14.1700 -14.1700 -14.1174 -14.1174 -13.2523 -13.2523 -13.2070 -13.2070 -13.1538 -13.1538 -13.0784 -13.0784 -12.9980 -12.9980 -12.9521 -12.9521 -0.6971 -0.6971 1.6288 1.6288 4.8402 4.8402 5.9671 5.9671 10.0170 10.0170 10.9157 10.9157 12.2625 12.2625 13.4161 13.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774 0.1166 ( 2586 PWs) bands (ev): -14.2437 -14.2437 -14.1971 -14.1970 -14.1747 -14.1747 -14.1186 -14.1186 -13.2493 -13.2493 -13.2165 -13.2165 -13.1615 -13.1615 -13.0503 -13.0502 -12.9978 -12.9978 -12.9670 -12.9670 -0.9012 -0.9012 1.6157 1.6157 5.4822 5.4822 6.5610 6.5610 9.0648 9.0648 11.0718 11.0718 11.7050 11.7050 14.0573 14.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774 0.4666 ( 2597 PWs) bands (ev): -14.2425 -14.2425 -14.2034 -14.2033 -14.1700 -14.1700 -14.1174 -14.1174 -13.2523 -13.2523 -13.2070 -13.2070 -13.1538 -13.1538 -13.0784 -13.0784 -12.9980 -12.9980 -12.9521 -12.9521 -0.6971 -0.6971 1.6288 1.6288 4.8402 4.8402 5.9671 5.9671 10.0170 10.0170 10.9157 10.9157 12.2625 12.2625 13.4161 13.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774 0.6415 ( 2580 PWs) bands (ev): -14.2382 -14.2382 -14.2122 -14.2122 -14.1606 -14.1606 -14.1216 -14.1216 -13.2487 -13.2487 -13.2068 -13.2068 -13.1437 -13.1437 -13.0991 -13.0990 -12.9935 -12.9935 -12.9484 -12.9484 -0.2597 -0.2597 1.1921 1.1921 4.9648 4.9648 5.3305 5.3305 9.7804 9.7804 10.0687 10.0687 12.8349 12.8349 14.4857 14.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774-0.4082 ( 2588 PWs) bands (ev): -14.2351 -14.2351 -14.2162 -14.2161 -14.1551 -14.1551 -14.1263 -14.1263 -13.2439 -13.2439 -13.2129 -13.2129 -13.1306 -13.1306 -13.1132 -13.1131 -12.9862 -12.9862 -12.9525 -12.9525 0.2849 0.2849 0.5645 0.5645 4.9331 4.9331 5.5597 5.5597 8.8353 8.8353 9.7706 9.7706 14.6138 14.6138 14.9084 14.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.6598 0.0583 ( 2589 PWs) bands (ev): -14.2416 -14.2416 -14.2051 -14.2050 -14.1683 -14.1683 -14.1177 -14.1177 -13.2498 -13.2498 -13.2052 -13.2052 -13.1511 -13.1511 -13.0900 -13.0900 -12.9958 -12.9958 -12.9488 -12.9488 -0.3668 -0.3668 1.2606 1.2606 4.6272 4.6272 5.9636 5.9636 9.1453 9.1453 11.7801 11.7801 12.7987 12.7987 13.2764 13.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.6598 0.2333 ( 2597 PWs) bands (ev): -14.2425 -14.2425 -14.2034 -14.2033 -14.1700 -14.1700 -14.1174 -14.1174 -13.2523 -13.2523 -13.2070 -13.2070 -13.1538 -13.1538 -13.0784 -13.0784 -12.9980 -12.9980 -12.9521 -12.9521 -0.6971 -0.6971 1.6288 1.6288 4.8402 4.8402 5.9671 5.9671 10.0170 10.0170 10.9157 10.9157 12.2625 12.2625 13.4161 13.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.6598 0.4082 ( 2592 PWs) bands (ev): -14.2434 -14.2434 -14.2015 -14.2014 -14.1723 -14.1722 -14.1163 -14.1163 -13.2552 -13.2551 -13.2065 -13.2065 -13.1493 -13.1493 -13.0816 -13.0816 -12.9963 -12.9963 -12.9531 -12.9531 -0.8220 -0.8220 1.8269 1.8269 4.5996 4.5996 6.4203 6.4203 9.3874 9.3874 12.3159 12.3159 12.4628 12.4628 12.7440 12.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.6598-0.2916 ( 2588 PWs) bands (ev): -14.2410 -14.2410 -14.2074 -14.2073 -14.1669 -14.1668 -14.1168 -14.1168 -13.2514 -13.2514 -13.1981 -13.1981 -13.1427 -13.1427 -13.1090 -13.1090 -12.9967 -12.9967 -12.9424 -12.9424 0.0156 0.0156 0.9098 0.9098 4.5634 4.5634 5.3914 5.3914 10.1188 10.1188 11.8141 11.8141 12.4638 12.4638 12.5153 12.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.0825-0.0583 ( 2622 PWs) bands (ev): -14.2360 -14.2360 -14.2288 -14.2288 -14.1414 -14.1414 -14.1332 -14.1332 -13.3204 -13.3204 -13.1429 -13.1429 -13.1330 -13.1330 -13.0519 -13.0519 -13.0485 -13.0485 -12.9550 -12.9550 -2.4871 -2.4871 5.4601 5.4601 7.4046 7.4046 7.8564 7.8564 8.4949 8.4949 10.3721 10.3721 10.6847 10.6847 10.9948 10.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0825 0.1166 ( 2613 PWs) bands (ev): -14.2345 -14.2345 -14.2296 -14.2296 -14.1415 -14.1415 -14.1334 -14.1334 -13.3164 -13.3164 -13.1529 -13.1529 -13.1308 -13.1308 -13.0492 -13.0492 -13.0458 -13.0458 -12.9558 -12.9558 -2.4200 -2.4200 5.3640 5.3640 6.9965 6.9965 7.2158 7.2158 9.4506 9.4506 9.6937 9.6937 11.2501 11.2501 11.3197 11.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0825 0.2916 ( 2606 PWs) bands (ev): -14.2382 -14.2382 -14.2202 -14.2202 -14.1510 -14.1510 -14.1277 -14.1277 -13.2928 -13.2928 -13.1809 -13.1809 -13.1444 -13.1443 -13.0450 -13.0450 -13.0212 -13.0212 -12.9630 -12.9630 -1.9738 -1.9738 3.8079 3.8079 6.3763 6.3763 6.6734 6.6734 9.4415 9.4415 10.1251 10.1251 11.9760 11.9760 12.1070 12.1071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.0825 0.4666 ( 2585 PWs) bands (ev): -14.2422 -14.2422 -14.2055 -14.2055 -14.1660 -14.1660 -14.1211 -14.1211 -13.2622 -13.2622 -13.2067 -13.2067 -13.1577 -13.1577 -13.0470 -13.0470 -13.0026 -13.0026 -12.9673 -12.9673 -1.2592 -1.2592 2.2077 2.2077 5.7867 5.7867 6.4317 6.4317 9.1805 9.1805 10.8234 10.8234 12.0034 12.0034 12.8109 12.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.0825-0.5832 ( 2586 PWs) bands (ev): -14.2437 -14.2437 -14.1971 -14.1970 -14.1747 -14.1747 -14.1186 -14.1186 -13.2493 -13.2493 -13.2165 -13.2165 -13.1615 -13.1615 -13.0503 -13.0502 -12.9978 -12.9978 -12.9670 -12.9670 -0.9012 -0.9012 1.6157 1.6157 5.4822 5.4822 6.5610 6.5610 9.0648 9.0648 11.0718 11.0718 11.7050 11.7050 14.0573 14.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.0825-0.4082 ( 2585 PWs) bands (ev): -14.2421 -14.2421 -14.2086 -14.2085 -14.1632 -14.1632 -14.1216 -14.1216 -13.2728 -13.2728 -13.1988 -13.1988 -13.1519 -13.1519 -13.0512 -13.0512 -13.0019 -13.0019 -12.9680 -12.9680 -1.5168 -1.5168 2.7008 2.7008 5.5834 5.5834 6.9996 6.9996 9.1622 9.1622 11.2399 11.2399 11.3840 11.3840 12.8767 12.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.0825-0.2333 ( 2605 PWs) bands (ev): -14.2385 -14.2385 -14.2220 -14.2220 -14.1491 -14.1491 -14.1284 -14.1284 -13.3028 -13.3028 -13.1699 -13.1699 -13.1396 -13.1396 -13.0511 -13.0511 -13.0236 -13.0236 -12.9618 -12.9618 -2.1662 -2.1662 4.3061 4.3061 6.2700 6.2700 7.5496 7.5496 9.1679 9.1679 10.6539 10.6539 10.8750 10.8750 12.0364 12.0364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.1650-0.1166 ( 2584 PWs) bands (ev): -14.2404 -14.2404 -14.2159 -14.2159 -14.1543 -14.1543 -14.1265 -14.1265 -13.2908 -13.2908 -13.1806 -13.1806 -13.1524 -13.1524 -13.0297 -13.0297 -13.0241 -13.0241 -12.9695 -12.9695 -1.9290 -1.9290 3.3906 3.3906 6.8988 6.8988 7.3352 7.3352 8.1792 8.1792 10.9175 10.9175 11.2004 11.2004 12.9705 12.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.1650 0.0583 ( 2606 PWs) bands (ev): -14.2382 -14.2382 -14.2202 -14.2202 -14.1510 -14.1510 -14.1277 -14.1277 -13.2928 -13.2928 -13.1809 -13.1809 -13.1444 -13.1443 -13.0450 -13.0450 -13.0212 -13.0212 -12.9630 -12.9630 -1.9738 -1.9738 3.8079 3.8079 6.3763 6.3763 6.6734 6.6734 9.4415 9.4415 10.1251 10.1251 11.9760 11.9760 12.1070 12.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.1650 0.2333 ( 2610 PWs) bands (ev): -14.2345 -14.2345 -14.2223 -14.2223 -14.1493 -14.1493 -14.1299 -14.1299 -13.2767 -13.2767 -13.1962 -13.1962 -13.1474 -13.1474 -13.0492 -13.0492 -13.0142 -13.0142 -12.9609 -12.9609 -1.6405 -1.6405 3.2403 3.2403 6.0250 6.0250 6.1190 6.1190 8.7665 8.7665 9.9320 9.9320 13.1815 13.1815 13.2868 13.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.1650 0.4082 ( 2586 PWs) bands (ev): -14.2373 -14.2373 -14.2146 -14.2146 -14.1571 -14.1571 -14.1250 -14.1250 -13.2550 -13.2550 -13.2099 -13.2098 -13.1507 -13.1507 -13.0710 -13.0710 -12.9977 -12.9977 -12.9574 -12.9574 -0.9807 -0.9807 2.0852 2.0852 5.3174 5.3174 5.8410 5.8410 9.0240 9.0240 10.1036 10.1036 13.0521 13.0521 13.6862 13.6862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.1650-0.6415 ( 2589 PWs) bands (ev): -14.2416 -14.2416 -14.2051 -14.2050 -14.1683 -14.1683 -14.1177 -14.1177 -13.2498 -13.2498 -13.2052 -13.2052 -13.1511 -13.1511 -13.0900 -13.0900 -12.9958 -12.9958 -12.9488 -12.9488 -0.3668 -0.3668 1.2606 1.2606 4.6272 4.6272 5.9636 5.9636 9.1453 9.1453 11.7801 11.7801 12.7987 12.7987 13.2764 13.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.1650-0.4666 ( 2592 PWs) bands (ev): -14.2434 -14.2434 -14.2015 -14.2014 -14.1723 -14.1722 -14.1163 -14.1163 -13.2552 -13.2551 -13.2065 -13.2065 -13.1493 -13.1493 -13.0816 -13.0816 -12.9963 -12.9963 -12.9531 -12.9531 -0.8220 -0.8220 1.8269 1.8269 4.5996 4.5996 6.4203 6.4203 9.3874 9.3874 12.3159 12.3159 12.4628 12.4628 12.7440 12.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.1650-0.2916 ( 2585 PWs) bands (ev): -14.2421 -14.2421 -14.2086 -14.2085 -14.1632 -14.1632 -14.1216 -14.1216 -13.2728 -13.2728 -13.1988 -13.1988 -13.1519 -13.1519 -13.0512 -13.0512 -13.0019 -13.0019 -12.9680 -12.9680 -1.5168 -1.5168 2.7008 2.7008 5.5834 5.5834 6.9996 6.9996 9.1622 9.1622 11.2399 11.2399 11.3840 11.3840 12.8767 12.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.2474-0.1750 ( 2581 PWs) bands (ev): -14.2433 -14.2433 -14.1997 -14.1997 -14.1702 -14.1702 -14.1219 -14.1219 -13.2564 -13.2564 -13.2152 -13.2152 -13.1637 -13.1637 -13.0161 -13.0161 -13.0051 -13.0051 -12.9869 -12.9869 -1.2173 -1.2173 1.8746 1.8746 6.6022 6.6022 7.0354 7.0354 7.9386 7.9386 11.0360 11.0360 11.2548 11.2548 13.6613 13.6613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1394 0.1394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2474 0.0000 ( 2585 PWs) bands (ev): -14.2422 -14.2422 -14.2055 -14.2055 -14.1660 -14.1660 -14.1211 -14.1211 -13.2622 -13.2622 -13.2067 -13.2067 -13.1577 -13.1577 -13.0470 -13.0470 -13.0026 -13.0026 -12.9673 -12.9673 -1.2592 -1.2592 2.2077 2.2077 5.7867 5.7867 6.4317 6.4317 9.1805 9.1805 10.8234 10.8234 12.0034 12.0034 12.8109 12.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.2474 0.1750 ( 2586 PWs) bands (ev): -14.2373 -14.2373 -14.2146 -14.2146 -14.1571 -14.1571 -14.1250 -14.1250 -13.2550 -13.2550 -13.2099 -13.2098 -13.1507 -13.1507 -13.0710 -13.0710 -12.9977 -12.9977 -12.9574 -12.9574 -0.9807 -0.9807 2.0852 2.0852 5.3174 5.3174 5.8410 5.8410 9.0240 9.0240 10.1036 10.1036 13.0521 13.0521 13.6862 13.6862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.2474 0.3499 ( 2574 PWs) bands (ev): -14.2299 -14.2299 -14.2227 -14.2227 -14.1460 -14.1460 -14.1348 -14.1348 -13.2398 -13.2398 -13.2226 -13.2226 -13.1399 -13.1399 -13.0936 -13.0936 -12.9808 -12.9808 -12.9628 -12.9628 -0.3819 -0.3819 1.2823 1.2823 5.4916 5.4916 5.5192 5.5192 8.5977 8.5977 9.0419 9.0419 15.0687 15.0687 15.2209 15.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.2474-0.6999 ( 2588 PWs) bands (ev): -14.2351 -14.2351 -14.2162 -14.2161 -14.1551 -14.1551 -14.1263 -14.1263 -13.2439 -13.2439 -13.2129 -13.2129 -13.1306 -13.1306 -13.1132 -13.1131 -12.9862 -12.9862 -12.9525 -12.9525 0.2849 0.2849 0.5645 0.5645 4.9331 4.9331 5.5597 5.5597 8.8353 8.8353 9.7706 9.7706 14.6138 14.6138 14.9084 14.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.2474-0.5249 ( 2589 PWs) bands (ev): -14.2416 -14.2416 -14.2051 -14.2050 -14.1683 -14.1683 -14.1177 -14.1177 -13.2498 -13.2498 -13.2052 -13.2052 -13.1511 -13.1511 -13.0900 -13.0900 -12.9958 -12.9958 -12.9488 -12.9488 -0.3668 -0.3668 1.2606 1.2606 4.6272 4.6272 5.9636 5.9636 9.1453 9.1453 11.7801 11.7801 12.7987 12.7987 13.2764 13.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.2474-0.3499 ( 2586 PWs) bands (ev): -14.2437 -14.2437 -14.1971 -14.1970 -14.1747 -14.1747 -14.1186 -14.1186 -13.2493 -13.2493 -13.2165 -13.2165 -13.1615 -13.1615 -13.0503 -13.0502 -12.9978 -12.9978 -12.9670 -12.9670 -0.9012 -0.9012 1.6157 1.6157 5.4822 5.4822 6.5610 6.5610 9.0648 9.0648 11.0718 11.0718 11.7050 11.7050 14.0573 14.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.0000-0.1750 ( 2606 PWs) bands (ev): -14.2382 -14.2382 -14.2202 -14.2202 -14.1510 -14.1510 -14.1277 -14.1277 -13.2928 -13.2928 -13.1809 -13.1809 -13.1444 -13.1443 -13.0450 -13.0450 -13.0212 -13.0212 -12.9630 -12.9630 -1.9738 -1.9738 3.8079 3.8079 6.3763 6.3763 6.6734 6.6734 9.4415 9.4415 10.1251 10.1251 11.9760 11.9760 12.1070 12.1071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2474-0.1750 ( 2606 PWs) bands (ev): -14.2382 -14.2382 -14.2202 -14.2202 -14.1510 -14.1510 -14.1277 -14.1277 -13.2928 -13.2928 -13.1809 -13.1809 -13.1444 -13.1443 -13.0450 -13.0450 -13.0212 -13.0212 -12.9630 -12.9630 -1.9738 -1.9738 3.8079 3.8079 6.3763 6.3763 6.6734 6.6734 9.4415 9.4415 10.1251 10.1251 11.9760 11.9760 12.1070 12.1071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2474-0.0000 ( 2605 PWs) bands (ev): -14.2385 -14.2385 -14.2220 -14.2220 -14.1491 -14.1491 -14.1284 -14.1284 -13.3028 -13.3028 -13.1699 -13.1699 -13.1396 -13.1396 -13.0511 -13.0511 -13.0236 -13.0236 -12.9618 -12.9618 -2.1662 -2.1662 4.3061 4.3061 6.2700 6.2700 7.5496 7.5496 9.1679 9.1679 10.6539 10.6539 10.8750 10.8750 12.0364 12.0364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.0000 0.3499 ( 2585 PWs) bands (ev): -14.2402 -14.2402 -14.2123 -14.2122 -14.1601 -14.1601 -14.1226 -14.1226 -13.2695 -13.2695 -13.2008 -13.2008 -13.1490 -13.1490 -13.0600 -13.0600 -13.0038 -13.0038 -12.9609 -12.9609 -1.4239 -1.4239 2.7506 2.7506 5.3452 5.3452 6.3629 6.3629 9.9907 9.9907 10.2529 10.2529 11.7758 11.7758 13.0159 13.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2474 0.3499 ( 2585 PWs) bands (ev): -14.2402 -14.2402 -14.2123 -14.2122 -14.1601 -14.1601 -14.1226 -14.1226 -13.2695 -13.2695 -13.2008 -13.2008 -13.1490 -13.1490 -13.0600 -13.0600 -13.0038 -13.0038 -12.9609 -12.9609 -1.4239 -1.4239 2.7506 2.7506 5.3452 5.3452 6.3629 6.3629 9.9907 9.9907 10.2529 10.2529 11.7758 11.7758 13.0159 13.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.0000-0.6999 ( 2597 PWs) bands (ev): -14.2425 -14.2425 -14.2034 -14.2033 -14.1700 -14.1700 -14.1174 -14.1174 -13.2523 -13.2523 -13.2070 -13.2070 -13.1538 -13.1538 -13.0784 -13.0784 -12.9980 -12.9980 -12.9521 -12.9521 -0.6971 -0.6971 1.6288 1.6288 4.8402 4.8402 5.9671 5.9671 10.0170 10.0170 10.9157 10.9157 12.2625 12.2625 13.4161 13.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2474-0.6999 ( 2597 PWs) bands (ev): -14.2425 -14.2425 -14.2034 -14.2033 -14.1700 -14.1700 -14.1174 -14.1174 -13.2523 -13.2523 -13.2070 -13.2070 -13.1538 -13.1538 -13.0784 -13.0784 -12.9980 -12.9980 -12.9521 -12.9521 -0.6971 -0.6971 1.6288 1.6288 4.8402 4.8402 5.9671 5.9671 10.0170 10.0170 10.9157 10.9157 12.2625 12.2625 13.4161 13.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.0825-0.2333 ( 2585 PWs) bands (ev): -14.2422 -14.2422 -14.2055 -14.2055 -14.1660 -14.1660 -14.1211 -14.1211 -13.2622 -13.2622 -13.2067 -13.2067 -13.1577 -13.1577 -13.0470 -13.0470 -13.0026 -13.0026 -12.9673 -12.9673 -1.2592 -1.2592 2.2077 2.2077 5.7867 5.7867 6.4317 6.4317 9.1805 9.1805 10.8234 10.8234 12.0034 12.0034 12.8109 12.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3299-0.2333 ( 2585 PWs) bands (ev): -14.2422 -14.2422 -14.2055 -14.2055 -14.1660 -14.1660 -14.1211 -14.1211 -13.2622 -13.2622 -13.2067 -13.2067 -13.1577 -13.1577 -13.0470 -13.0470 -13.0026 -13.0026 -12.9673 -12.9673 -1.2592 -1.2592 2.2077 2.2077 5.7867 5.7867 6.4317 6.4317 9.1805 9.1805 10.8234 10.8234 12.0034 12.0034 12.8109 12.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.0825-0.0583 ( 2585 PWs) bands (ev): -14.2421 -14.2421 -14.2086 -14.2085 -14.1632 -14.1632 -14.1216 -14.1216 -13.2728 -13.2728 -13.1988 -13.1988 -13.1519 -13.1519 -13.0512 -13.0512 -13.0019 -13.0019 -12.9680 -12.9680 -1.5168 -1.5168 2.7008 2.7008 5.5834 5.5834 6.9996 6.9996 9.1622 9.1622 11.2399 11.2399 11.3840 11.3840 12.8767 12.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3299-0.0583 ( 2585 PWs) bands (ev): -14.2421 -14.2421 -14.2086 -14.2085 -14.1632 -14.1632 -14.1216 -14.1216 -13.2728 -13.2728 -13.1988 -13.1988 -13.1519 -13.1519 -13.0512 -13.0512 -13.0019 -13.0019 -12.9680 -12.9680 -1.5168 -1.5168 2.7008 2.7008 5.5834 5.5834 6.9996 6.9996 9.1622 9.1622 11.2399 11.2399 11.3840 11.3840 12.8767 12.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.0825 0.1166 ( 2585 PWs) bands (ev): -14.2402 -14.2402 -14.2123 -14.2122 -14.1601 -14.1601 -14.1226 -14.1226 -13.2695 -13.2695 -13.2008 -13.2008 -13.1490 -13.1490 -13.0600 -13.0600 -13.0038 -13.0038 -12.9609 -12.9609 -1.4239 -1.4239 2.7506 2.7506 5.3452 5.3452 6.3629 6.3629 9.9907 9.9907 10.2529 10.2529 11.7758 11.7758 13.0159 13.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3299 0.1166 ( 2585 PWs) bands (ev): -14.2402 -14.2402 -14.2123 -14.2122 -14.1601 -14.1601 -14.1226 -14.1226 -13.2695 -13.2695 -13.2008 -13.2008 -13.1490 -13.1490 -13.0600 -13.0600 -13.0038 -13.0038 -12.9609 -12.9609 -1.4239 -1.4239 2.7506 2.7506 5.3452 5.3452 6.3629 6.3629 9.9907 9.9907 10.2529 10.2529 11.7758 11.7758 13.0159 13.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.0825 0.2916 ( 2586 PWs) bands (ev): -14.2373 -14.2373 -14.2146 -14.2146 -14.1571 -14.1571 -14.1250 -14.1250 -13.2550 -13.2550 -13.2099 -13.2098 -13.1507 -13.1507 -13.0710 -13.0710 -12.9977 -12.9977 -12.9574 -12.9574 -0.9807 -0.9807 2.0852 2.0852 5.3174 5.3174 5.8410 5.8410 9.0240 9.0240 10.1036 10.1036 13.0521 13.0521 13.6862 13.6862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3299 0.2916 ( 2586 PWs) bands (ev): -14.2373 -14.2373 -14.2146 -14.2146 -14.1571 -14.1571 -14.1250 -14.1250 -13.2550 -13.2550 -13.2099 -13.2098 -13.1507 -13.1507 -13.0710 -13.0710 -12.9977 -12.9977 -12.9574 -12.9574 -0.9807 -0.9807 2.0852 2.0852 5.3174 5.3174 5.8410 5.8410 9.0240 9.0240 10.1036 10.1036 13.0521 13.0521 13.6862 13.6862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.0825-0.7582 ( 2580 PWs) bands (ev): -14.2382 -14.2382 -14.2122 -14.2122 -14.1606 -14.1606 -14.1216 -14.1216 -13.2487 -13.2487 -13.2068 -13.2068 -13.1437 -13.1437 -13.0991 -13.0990 -12.9935 -12.9935 -12.9484 -12.9484 -0.2597 -0.2597 1.1921 1.1921 4.9648 4.9648 5.3305 5.3305 9.7804 9.7804 10.0687 10.0687 12.8349 12.8349 14.4857 14.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3299-0.7582 ( 2580 PWs) bands (ev): -14.2382 -14.2382 -14.2122 -14.2122 -14.1606 -14.1606 -14.1216 -14.1216 -13.2487 -13.2487 -13.2068 -13.2068 -13.1437 -13.1437 -13.0991 -13.0990 -12.9935 -12.9935 -12.9484 -12.9484 -0.2597 -0.2597 1.1921 1.1921 4.9648 4.9648 5.3305 5.3305 9.7804 9.7804 10.0687 10.0687 12.8349 12.8349 14.4857 14.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.0825-0.5832 ( 2588 PWs) bands (ev): -14.2410 -14.2410 -14.2074 -14.2073 -14.1669 -14.1668 -14.1168 -14.1168 -13.2514 -13.2514 -13.1981 -13.1981 -13.1427 -13.1427 -13.1090 -13.1090 -12.9967 -12.9967 -12.9424 -12.9424 0.0156 0.0156 0.9098 0.9098 4.5634 4.5634 5.3914 5.3914 10.1188 10.1188 11.8141 11.8141 12.4638 12.4638 12.5153 12.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3299-0.5832 ( 2588 PWs) bands (ev): -14.2410 -14.2410 -14.2074 -14.2073 -14.1669 -14.1668 -14.1168 -14.1168 -13.2514 -13.2514 -13.1981 -13.1981 -13.1427 -13.1427 -13.1090 -13.1090 -12.9967 -12.9967 -12.9424 -12.9424 0.0156 0.0156 0.9098 0.9098 4.5634 4.5634 5.3914 5.3914 10.1188 10.1188 11.8141 11.8141 12.4638 12.4638 12.5152 12.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.0825-0.4082 ( 2597 PWs) bands (ev): -14.2425 -14.2425 -14.2034 -14.2033 -14.1700 -14.1700 -14.1174 -14.1174 -13.2523 -13.2523 -13.2070 -13.2070 -13.1538 -13.1538 -13.0784 -13.0784 -12.9980 -12.9980 -12.9521 -12.9521 -0.6971 -0.6971 1.6288 1.6288 4.8402 4.8402 5.9671 5.9671 10.0170 10.0170 10.9157 10.9157 12.2625 12.2625 13.4161 13.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3299-0.4082 ( 2597 PWs) bands (ev): -14.2425 -14.2425 -14.2034 -14.2033 -14.1700 -14.1700 -14.1174 -14.1174 -13.2523 -13.2523 -13.2070 -13.2070 -13.1538 -13.1538 -13.0784 -13.0784 -12.9980 -12.9980 -12.9521 -12.9521 -0.6971 -0.6971 1.6288 1.6288 4.8402 4.8402 5.9671 5.9671 10.0170 10.0170 10.9157 10.9157 12.2625 12.2625 13.4161 13.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124 0.1166 ( 2586 PWs) bands (ev): -14.2437 -14.2437 -14.1971 -14.1970 -14.1747 -14.1747 -14.1186 -14.1186 -13.2493 -13.2493 -13.2165 -13.2165 -13.1615 -13.1615 -13.0503 -13.0502 -12.9978 -12.9978 -12.9670 -12.9670 -0.9012 -0.9012 1.6157 1.6157 5.4822 5.4822 6.5610 6.5610 9.0648 9.0648 11.0718 11.0718 11.7050 11.7050 14.0573 14.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5714 0.1650 0.1166 ( 2586 PWs) bands (ev): -14.2437 -14.2437 -14.1971 -14.1970 -14.1747 -14.1747 -14.1186 -14.1186 -13.2493 -13.2493 -13.2165 -13.2165 -13.1615 -13.1615 -13.0503 -13.0502 -12.9978 -12.9978 -12.9670 -12.9670 -0.9012 -0.9012 1.6157 1.6157 5.4822 5.4822 6.5610 6.5610 9.0648 9.0648 11.0718 11.0718 11.7050 11.7050 14.0573 14.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124 0.4666 ( 2597 PWs) bands (ev): -14.2425 -14.2425 -14.2034 -14.2033 -14.1700 -14.1700 -14.1174 -14.1174 -13.2523 -13.2523 -13.2070 -13.2070 -13.1538 -13.1538 -13.0784 -13.0784 -12.9980 -12.9980 -12.9521 -12.9521 -0.6971 -0.6971 1.6288 1.6288 4.8402 4.8402 5.9671 5.9671 10.0170 10.0170 10.9157 10.9157 12.2625 12.2625 13.4161 13.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5714 0.1650 0.4666 ( 2597 PWs) bands (ev): -14.2425 -14.2425 -14.2034 -14.2033 -14.1700 -14.1700 -14.1174 -14.1174 -13.2523 -13.2523 -13.2070 -13.2070 -13.1538 -13.1538 -13.0784 -13.0784 -12.9980 -12.9980 -12.9521 -12.9521 -0.6971 -0.6971 1.6288 1.6288 4.8402 4.8402 5.9671 5.9671 10.0170 10.0170 10.9157 10.9157 12.2625 12.2625 13.4161 13.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124 0.6415 ( 2580 PWs) bands (ev): -14.2382 -14.2382 -14.2122 -14.2122 -14.1606 -14.1606 -14.1216 -14.1216 -13.2487 -13.2487 -13.2068 -13.2068 -13.1437 -13.1437 -13.0991 -13.0990 -12.9935 -12.9935 -12.9484 -12.9484 -0.2597 -0.2597 1.1921 1.1921 4.9648 4.9648 5.3305 5.3305 9.7804 9.7804 10.0687 10.0687 12.8349 12.8349 14.4857 14.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5714 0.1650 0.6415 ( 2580 PWs) bands (ev): -14.2382 -14.2382 -14.2122 -14.2122 -14.1606 -14.1606 -14.1216 -14.1216 -13.2487 -13.2487 -13.2068 -13.2068 -13.1437 -13.1437 -13.0991 -13.0990 -12.9935 -12.9935 -12.9484 -12.9484 -0.2597 -0.2597 1.1921 1.1921 4.9648 4.9648 5.3305 5.3305 9.7804 9.7804 10.0687 10.0687 12.8349 12.8349 14.4857 14.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124-0.4082 ( 2588 PWs) bands (ev): -14.2351 -14.2351 -14.2162 -14.2161 -14.1551 -14.1551 -14.1263 -14.1263 -13.2439 -13.2439 -13.2129 -13.2129 -13.1306 -13.1306 -13.1132 -13.1131 -12.9862 -12.9862 -12.9525 -12.9525 0.2849 0.2849 0.5645 0.5645 4.9331 4.9331 5.5597 5.5597 8.8353 8.8353 9.7706 9.7706 14.6138 14.6138 14.9084 14.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.0583 ( 2589 PWs) bands (ev): -14.2416 -14.2416 -14.2051 -14.2050 -14.1683 -14.1683 -14.1177 -14.1177 -13.2498 -13.2498 -13.2052 -13.2052 -13.1511 -13.1511 -13.0900 -13.0900 -12.9958 -12.9958 -12.9488 -12.9488 -0.3668 -0.3668 1.2606 1.2606 4.6272 4.6272 5.9636 5.9636 9.1453 9.1453 11.7801 11.7801 12.7987 12.7987 13.2764 13.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.7143 0.0825 0.0583 ( 2589 PWs) bands (ev): -14.2416 -14.2416 -14.2051 -14.2050 -14.1683 -14.1683 -14.1177 -14.1177 -13.2498 -13.2498 -13.2052 -13.2052 -13.1511 -13.1511 -13.0900 -13.0900 -12.9958 -12.9958 -12.9488 -12.9488 -0.3668 -0.3668 1.2606 1.2606 4.6272 4.6272 5.9636 5.9636 9.1453 9.1453 11.7801 11.7801 12.7987 12.7987 13.2764 13.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.2333 ( 2597 PWs) bands (ev): -14.2425 -14.2425 -14.2034 -14.2033 -14.1700 -14.1700 -14.1174 -14.1174 -13.2523 -13.2523 -13.2070 -13.2070 -13.1538 -13.1538 -13.0784 -13.0784 -12.9980 -12.9980 -12.9521 -12.9521 -0.6971 -0.6971 1.6288 1.6288 4.8402 4.8402 5.9671 5.9671 10.0170 10.0170 10.9157 10.9157 12.2625 12.2625 13.4161 13.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.7143 0.0825 0.2333 ( 2597 PWs) bands (ev): -14.2425 -14.2425 -14.2034 -14.2033 -14.1700 -14.1700 -14.1174 -14.1174 -13.2523 -13.2523 -13.2070 -13.2070 -13.1538 -13.1538 -13.0784 -13.0784 -12.9980 -12.9980 -12.9521 -12.9521 -0.6971 -0.6971 1.6288 1.6288 4.8402 4.8402 5.9671 5.9671 10.0170 10.0170 10.9157 10.9157 12.2625 12.2625 13.4161 13.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.7143 0.0825 0.4082 ( 2592 PWs) bands (ev): -14.2434 -14.2434 -14.2015 -14.2014 -14.1723 -14.1722 -14.1163 -14.1163 -13.2552 -13.2551 -13.2065 -13.2065 -13.1493 -13.1493 -13.0816 -13.0816 -12.9963 -12.9963 -12.9531 -12.9531 -0.8220 -0.8220 1.8269 1.8269 4.5996 4.5996 6.4203 6.4203 9.3874 9.3874 12.3159 12.3159 12.4628 12.4628 12.7440 12.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.2916 ( 2588 PWs) bands (ev): -14.2410 -14.2410 -14.2074 -14.2073 -14.1669 -14.1668 -14.1168 -14.1168 -13.2514 -13.2514 -13.1981 -13.1981 -13.1427 -13.1427 -13.1090 -13.1090 -12.9967 -12.9967 -12.9424 -12.9424 0.0156 0.0156 0.9098 0.9098 4.5634 4.5634 5.3914 5.3914 10.1188 10.1188 11.8141 11.8141 12.4638 12.4638 12.5152 12.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.7143 0.0825-0.2916 ( 2588 PWs) bands (ev): -14.2410 -14.2410 -14.2074 -14.2073 -14.1669 -14.1668 -14.1168 -14.1168 -13.2514 -13.2514 -13.1981 -13.1981 -13.1427 -13.1427 -13.1090 -13.1090 -12.9967 -12.9967 -12.9424 -12.9424 0.0156 0.0156 0.9098 0.9098 4.5634 4.5634 5.3914 5.3914 10.1188 10.1188 11.8141 11.8141 12.4638 12.4638 12.5153 12.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9139 ev ! total energy = -325.83185104 Ry Harris-Foulkes estimate = -325.83185104 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -150.22666131 Ry hartree contribution = 92.72228091 Ry xc contribution = -96.18303429 Ry ewald contribution = -172.14441399 Ry smearing contrib. (-TS) = -0.00002237 Ry convergence has been achieved in 6 iterations Writing output data file Sn.save init_run : 1.62s CPU 1.70s WALL ( 1 calls) electrons : 37.22s CPU 38.20s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.57s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 31.07s CPU 31.89s WALL ( 7 calls) sum_band : 5.94s CPU 6.05s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.19s CPU 0.20s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 1500 calls) cegterg : 29.99s CPU 30.60s WALL ( 700 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.40s WALL ( 700 calls) addusdens : 0.08s CPU 0.08s WALL ( 7 calls) Called by *egterg: h_psi : 22.13s CPU 22.62s WALL ( 2482 calls) s_psi : 0.62s CPU 0.65s WALL ( 2482 calls) g_psi : 0.03s CPU 0.03s WALL ( 1682 calls) cdiaghg : 6.90s CPU 6.91s WALL ( 2282 calls) cegterg:over : 0.52s CPU 0.60s WALL ( 1682 calls) cegterg:upda : 0.35s CPU 0.41s WALL ( 1682 calls) cegterg:last : 0.22s CPU 0.23s WALL ( 700 calls) cdiaghg:chol : 0.38s CPU 0.37s WALL ( 2282 calls) cdiaghg:inve : 0.10s CPU 0.12s WALL ( 2282 calls) cdiaghg:para : 0.48s CPU 0.45s WALL ( 4564 calls) Called by h_psi: h_psi:vloc : 20.54s CPU 21.01s WALL ( 2482 calls) h_psi:vnl : 1.58s CPU 1.60s WALL ( 2482 calls) add_vuspsi : 0.90s CPU 0.87s WALL ( 2482 calls) General routines calbec : 0.91s CPU 0.96s WALL ( 3182 calls) fft : 0.04s CPU 0.04s WALL ( 211 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 23.13s CPU 23.66s WALL ( 309732 calls) interpolate : 0.02s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 8.20s CPU 8.74s WALL ( 309999 calls) PWSCF : 42.25s CPU 46.36s WALL This run was terminated on: 21:16: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=