Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:28 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), 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 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 14 11 3 220 146 25 Max 15 12 4 225 158 29 Sum 517 421 127 7991 5577 965 bravais-lattice index = 14 lattice parameter (alat) = 8.0709 a.u. unit-cell volume = 371.7469 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 23.0000 Ry charge density cutoff = 118.0000 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)= 8.070878 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Se 6.00 78.96000 Se( 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: 7991 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 5577 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 50, 20) NL pseudopotentials 0.01 Mb ( 25, 28) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 221) G-vector shells 0.00 Mb ( 92) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 50, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 28, 2, 20) Arrays for rho mixing 0.09 Mb ( 729, 8) Initial potential from superposition of free atoms starting charge 11.99985, renormalised to 12.00000 Starting wfc are 16 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 0.9 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 4.5 total cpu time spent up to now is 5.3 secs total energy = -41.55836836 Ry Harris-Foulkes estimate = -41.55865871 Ry estimated scf accuracy < 0.00228471 Ry iteration # 2 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 1.0 total cpu time spent up to now is 6.4 secs total energy = -41.55841458 Ry Harris-Foulkes estimate = -41.55841769 Ry estimated scf accuracy < 0.00014148 Ry iteration # 3 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 1.4 total cpu time spent up to now is 7.5 secs total energy = -41.55842054 Ry Harris-Foulkes estimate = -41.55842005 Ry estimated scf accuracy < 0.00000039 Ry iteration # 4 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 2.5 total cpu time spent up to now is 9.1 secs total energy = -41.55842080 Ry Harris-Foulkes estimate = -41.55842078 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.2 total cpu time spent up to now is 10.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 701 PWs) bands (ev): -10.8244 -10.8244 -4.3870 -4.3870 1.2472 1.2472 1.6473 1.6473 1.6473 1.6473 4.1984 4.1984 4.5877 4.5877 4.5877 4.5877 9.8051 9.8051 12.9942 12.9942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 691 PWs) bands (ev): -10.6664 -10.6664 -4.8636 -4.8636 1.1223 1.1223 1.4414 1.4414 1.5115 1.5115 4.5806 4.5806 4.8818 4.8818 4.9015 4.9015 10.5137 10.5137 12.4917 12.4927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 688 PWs) bands (ev): -10.2345 -10.2345 -5.8963 -5.8963 0.8123 0.8123 1.0829 1.0829 1.1911 1.1911 5.1853 5.1853 5.4570 5.4570 6.0281 6.0281 11.5834 11.5834 12.3749 12.3790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3370 0.3370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 694 PWs) bands (ev): -9.7382 -9.7382 -6.7986 -6.7986 0.5966 0.5966 0.8554 0.8554 0.9309 0.9309 5.5106 5.5106 5.7789 5.7789 7.4264 7.4264 11.9731 11.9731 13.0748 13.0770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 691 PWs) bands (ev): -10.6664 -10.6664 -4.8636 -4.8636 1.1223 1.1223 1.4414 1.4414 1.5115 1.5115 4.5806 4.5806 4.8818 4.8818 4.9015 4.9015 10.5137 10.5137 12.4917 12.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 693 PWs) bands (ev): -10.6113 -10.6113 -5.0058 -5.0058 0.9059 0.9059 1.0972 1.0972 2.0959 2.0959 4.0523 4.0523 5.1639 5.1639 5.3027 5.3027 10.7716 10.7716 11.5192 11.5192 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 692 PWs) bands (ev): -10.2593 -10.2593 -5.8211 -5.8211 0.4658 0.4658 0.6795 0.6795 2.3077 2.3077 4.2638 4.2638 5.8466 5.8466 6.0749 6.0749 11.0842 11.0842 11.8577 11.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 693 PWs) bands (ev): -9.7351 -9.7351 -6.7689 -6.7689 -0.0420 -0.0420 0.4844 0.4844 2.1902 2.1902 5.0538 5.0538 6.1707 6.1707 6.9989 6.9989 11.6679 11.6679 12.1417 12.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 694 PWs) bands (ev): -9.5037 -9.5037 -7.1202 -7.1202 -0.2676 -0.2676 0.5564 0.5564 2.0736 2.0736 5.5435 5.5435 6.0533 6.0533 7.4187 7.4187 11.5774 11.5774 12.7510 12.7515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 692 PWs) bands (ev): -9.9206 -9.9206 -6.4623 -6.4623 -0.0881 -0.0881 0.8496 0.8496 2.0414 2.0414 5.4019 5.4019 5.6196 5.6196 6.6233 6.6233 11.8656 11.8656 11.9389 11.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9669 0.9669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 686 PWs) bands (ev): -10.4120 -10.4120 -5.4970 -5.4970 0.4913 0.4913 1.2086 1.2086 1.8768 1.8768 4.8159 4.8159 5.0176 5.0176 5.7938 5.7938 11.3962 11.3962 11.7518 11.7518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 688 PWs) bands (ev): -10.2345 -10.2345 -5.8963 -5.8963 0.8123 0.8123 1.0829 1.0829 1.1911 1.1911 5.1853 5.1853 5.4570 5.4570 6.0281 6.0281 11.5834 11.5834 12.3756 12.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3370 0.3370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 692 PWs) bands (ev): -10.2593 -10.2593 -5.8211 -5.8211 0.4658 0.4658 0.6795 0.6795 2.3077 2.3077 4.2638 4.2638 5.8466 5.8466 6.0749 6.0749 11.0842 11.0842 11.8577 11.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -9.9879 -9.9879 -6.3201 -6.3201 0.2319 0.2319 0.3153 0.3153 2.9647 2.9647 3.4974 3.4974 6.6419 6.6419 6.7038 6.7038 10.4026 10.4026 12.7079 12.7079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 690 PWs) bands (ev): -9.4823 -9.4823 -7.1135 -7.1135 -0.2285 -0.2285 0.0898 0.0898 3.0829 3.0829 3.9245 3.9245 7.1379 7.1379 7.2026 7.2026 10.8797 10.8797 12.6658 12.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -9.0635 -9.0635 -7.6600 -7.6600 -0.6913 -0.6913 0.1629 0.1629 2.9670 2.9670 5.0759 5.0759 6.9858 6.9858 7.2084 7.2084 10.7365 10.7366 12.8330 12.8332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 690 PWs) bands (ev): -9.3991 -9.3991 -7.2310 -7.2310 -0.6903 -0.6903 0.4728 0.4728 2.7260 2.7260 5.6649 5.6649 6.3190 6.3190 6.8396 6.8396 10.9967 10.9967 12.1384 12.1384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.2916 ( 692 PWs) bands (ev): -9.9206 -9.9206 -6.4623 -6.4623 -0.0881 -0.0881 0.8496 0.8496 2.0414 2.0414 5.4019 5.4019 5.6196 5.6196 6.6233 6.6233 11.8656 11.8656 11.9389 11.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9669 0.9669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 694 PWs) bands (ev): -9.7382 -9.7382 -6.7986 -6.7986 0.5966 0.5966 0.8554 0.8554 0.9309 0.9309 5.5106 5.5106 5.7789 5.7789 7.4264 7.4264 11.9730 11.9731 13.0751 13.0761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 693 PWs) bands (ev): -9.7351 -9.7351 -6.7689 -6.7689 -0.0420 -0.0420 0.4844 0.4844 2.1902 2.1902 5.0538 5.0538 6.1707 6.1707 6.9989 6.9989 11.6679 11.6679 12.1417 12.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 690 PWs) bands (ev): -9.4823 -9.4823 -7.1135 -7.1135 -0.2285 -0.2285 0.0898 0.0898 3.0829 3.0829 3.9245 3.9245 7.1379 7.1379 7.2026 7.2026 10.8797 10.8797 12.6658 12.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 692 PWs) bands (ev): -9.0023 -9.0023 -7.7366 -7.7366 -0.1681 -0.1681 -0.1438 -0.1438 3.2478 3.2478 3.2554 3.2554 7.8793 7.8793 7.8925 7.8925 11.0199 11.0199 12.6741 12.6741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 700 PWs) bands (ev): -8.5247 -8.5247 -8.2634 -8.2634 -0.4842 -0.4842 -0.1216 -0.1216 3.2040 3.2040 3.9133 3.9133 7.7561 7.7561 7.8123 7.8123 11.1891 11.1891 12.2582 12.2582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -9.0635 -9.0635 -7.6600 -7.6600 -0.6913 -0.6913 0.1629 0.1629 2.9670 2.9670 5.0759 5.0759 6.9858 6.9858 7.2084 7.2084 10.7365 10.7365 12.8331 12.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 694 PWs) bands (ev): -9.5037 -9.5037 -7.1202 -7.1202 -0.2676 -0.2676 0.5564 0.5564 2.0736 2.0736 5.5435 5.5435 6.0533 6.0533 7.4187 7.4187 11.5774 11.5774 12.7512 12.7513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 692 PWs) bands (ev): -10.2593 -10.2593 -5.8211 -5.8211 0.4658 0.4658 0.6795 0.6795 2.3077 2.3077 4.2638 4.2638 5.8466 5.8466 6.0749 6.0749 11.0842 11.0842 11.8577 11.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): -10.4120 -10.4120 -5.4970 -5.4970 0.4913 0.4913 1.2086 1.2086 1.8768 1.8768 4.8159 4.8159 5.0176 5.0176 5.7938 5.7938 11.3962 11.3962 11.7518 11.7518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 691 PWs) bands (ev): -9.8337 -9.8337 -6.5870 -6.5870 -0.1775 -0.1775 0.4540 0.4540 2.7906 2.7906 4.3936 4.3936 6.4674 6.4674 6.6297 6.6297 11.1002 11.1002 12.2827 12.2827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): -9.3092 -9.3092 -7.3533 -7.3533 -0.5764 -0.5764 0.2075 0.2075 2.9756 2.9756 5.0760 5.0760 6.6805 6.6805 7.0447 7.0447 11.2026 11.2026 12.0358 12.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 693 PWs) bands (ev): -9.7351 -9.7351 -6.7689 -6.7689 -0.0420 -0.0420 0.4844 0.4844 2.1902 2.1902 5.0538 5.0538 6.1707 6.1707 6.9989 6.9989 11.6679 11.6679 12.1417 12.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 692 PWs) bands (ev): -9.9206 -9.9206 -6.4623 -6.4623 -0.0881 -0.0881 0.8496 0.8496 2.0414 2.0414 5.4019 5.4019 5.6196 5.6196 6.6233 6.6233 11.8656 11.8656 11.9389 11.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9669 0.9669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 691 PWs) bands (ev): -9.8337 -9.8337 -6.5870 -6.5870 -0.1775 -0.1775 0.4540 0.4540 2.7906 2.7906 4.3936 4.3936 6.4674 6.4674 6.6297 6.6297 11.1002 11.1002 12.2827 12.2827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 690 PWs) bands (ev): -9.4823 -9.4823 -7.1135 -7.1135 -0.2285 -0.2285 0.0898 0.0898 3.0829 3.0829 3.9245 3.9245 7.1379 7.1379 7.2026 7.2026 10.8797 10.8797 12.6658 12.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 692 PWs) bands (ev): -8.9346 -8.9346 -7.8084 -7.8084 -0.4599 -0.4599 -0.2114 -0.2114 3.6070 3.6070 4.0291 4.0291 7.2227 7.2227 7.5313 7.5313 11.4345 11.4345 11.7633 11.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 698 PWs) bands (ev): -8.7585 -8.7585 -8.0040 -8.0040 -0.7032 -0.7032 -0.1663 -0.1663 3.6096 3.6096 4.8859 4.8859 7.0038 7.0038 7.0989 7.0989 10.8841 10.8841 12.1245 12.1245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): -9.3092 -9.3092 -7.3533 -7.3533 -0.5764 -0.5764 0.2075 0.2075 2.9756 2.9756 5.0760 5.0760 6.6805 6.6805 7.0447 7.0447 11.2026 11.2026 12.0358 12.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 694 PWs) bands (ev): -9.5037 -9.5037 -7.1202 -7.1202 -0.2676 -0.2676 0.5564 0.5564 2.0736 2.0736 5.5435 5.5435 6.0533 6.0533 7.4187 7.4187 11.5774 11.5774 12.7511 12.7517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 686 PWs) bands (ev): -9.3092 -9.3092 -7.3533 -7.3533 -0.5764 -0.5764 0.2075 0.2075 2.9756 2.9756 5.0760 5.0760 6.6805 6.6805 7.0447 7.0447 11.2026 11.2026 12.0358 12.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 692 PWs) bands (ev): -8.9346 -8.9346 -7.8084 -7.8084 -0.4599 -0.4599 -0.2114 -0.2114 3.6070 3.6070 4.0291 4.0291 7.2227 7.2227 7.5313 7.5313 11.4345 11.4345 11.7633 11.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 700 PWs) bands (ev): -8.5247 -8.5247 -8.2634 -8.2634 -0.4842 -0.4842 -0.1216 -0.1216 3.2040 3.2040 3.9133 3.9134 7.7561 7.7561 7.8123 7.8123 11.1891 11.1891 12.2582 12.2582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -9.0635 -9.0635 -7.6600 -7.6600 -0.6913 -0.6913 0.1629 0.1629 2.9670 2.9670 5.0759 5.0759 6.9858 6.9858 7.2084 7.2084 10.7365 10.7365 12.8330 12.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): -9.3092 -9.3092 -7.3533 -7.3533 -0.5764 -0.5764 0.2075 0.2075 2.9756 2.9756 5.0760 5.0760 6.6805 6.6805 7.0447 7.0447 11.2026 11.2026 12.0358 12.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 690 PWs) bands (ev): -9.3991 -9.3991 -7.2310 -7.2310 -0.6903 -0.6903 0.4728 0.4728 2.7260 2.7260 5.6649 5.6649 6.3190 6.3190 6.8396 6.8396 10.9967 10.9967 12.1384 12.1384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.6598-0.2916 ( 698 PWs) bands (ev): -8.7585 -8.7585 -8.0040 -8.0040 -0.7032 -0.7032 -0.1663 -0.1663 3.6096 3.6096 4.8859 4.8859 7.0038 7.0038 7.0989 7.0989 10.8841 10.8841 12.1245 12.1245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 691 PWs) bands (ev): -10.6664 -10.6664 -4.8636 -4.8636 1.1223 1.1223 1.4414 1.4414 1.5115 1.5115 4.5806 4.5806 4.8818 4.8818 4.9015 4.9015 10.5137 10.5137 12.4920 12.4926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0825 0.1166 ( 693 PWs) bands (ev): -10.6113 -10.6113 -5.0058 -5.0058 0.9059 0.9059 1.0972 1.0972 2.0959 2.0959 4.0523 4.0523 5.1639 5.1639 5.3027 5.3027 10.7716 10.7716 11.5192 11.5192 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 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0825 0.2916 ( 692 PWs) bands (ev): -10.2593 -10.2593 -5.8211 -5.8211 0.4658 0.4658 0.6795 0.6795 2.3077 2.3077 4.2638 4.2638 5.8466 5.8466 6.0749 6.0749 11.0842 11.0842 11.8577 11.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 693 PWs) bands (ev): -9.7351 -9.7351 -6.7689 -6.7689 -0.0420 -0.0420 0.4844 0.4844 2.1902 2.1902 5.0538 5.0538 6.1707 6.1707 6.9989 6.9989 11.6679 11.6679 12.1417 12.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 694 PWs) bands (ev): -9.5037 -9.5037 -7.1202 -7.1202 -0.2676 -0.2676 0.5564 0.5564 2.0736 2.0736 5.5435 5.5435 6.0533 6.0533 7.4187 7.4187 11.5774 11.5774 12.7511 12.7518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0825-0.4082 ( 692 PWs) bands (ev): -9.9206 -9.9206 -6.4623 -6.4623 -0.0881 -0.0881 0.8496 0.8496 2.0414 2.0414 5.4019 5.4019 5.6196 5.6196 6.6233 6.6233 11.8656 11.8656 11.9389 11.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9669 0.9669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0825-0.2333 ( 686 PWs) bands (ev): -10.4120 -10.4120 -5.4970 -5.4970 0.4913 0.4913 1.2086 1.2086 1.8768 1.8768 4.8159 4.8159 5.0176 5.0176 5.7938 5.7938 11.3962 11.3962 11.7518 11.7518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1650-0.1166 ( 688 PWs) bands (ev): -10.2345 -10.2345 -5.8963 -5.8963 0.8123 0.8123 1.0829 1.0829 1.1911 1.1911 5.1853 5.1853 5.4570 5.4570 6.0281 6.0281 11.5834 11.5834 12.3805 12.3876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3370 0.3370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1650 0.0583 ( 692 PWs) bands (ev): -10.2593 -10.2593 -5.8211 -5.8211 0.4658 0.4658 0.6795 0.6795 2.3077 2.3077 4.2638 4.2638 5.8466 5.8466 6.0749 6.0749 11.0842 11.0842 11.8577 11.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -9.9879 -9.9879 -6.3201 -6.3201 0.2319 0.2319 0.3153 0.3153 2.9647 2.9647 3.4974 3.4974 6.6419 6.6419 6.7038 6.7038 10.4026 10.4026 12.7079 12.7080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 690 PWs) bands (ev): -9.4823 -9.4823 -7.1135 -7.1135 -0.2285 -0.2285 0.0898 0.0898 3.0829 3.0829 3.9245 3.9245 7.1379 7.1379 7.2026 7.2026 10.8797 10.8797 12.6658 12.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -9.0635 -9.0635 -7.6600 -7.6600 -0.6913 -0.6913 0.1629 0.1629 2.9670 2.9670 5.0759 5.0759 6.9858 6.9858 7.2084 7.2084 10.7365 10.7365 12.8330 12.8330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 690 PWs) bands (ev): -9.3991 -9.3991 -7.2310 -7.2310 -0.6903 -0.6903 0.4728 0.4728 2.7260 2.7260 5.6649 5.6649 6.3190 6.3190 6.8396 6.8396 10.9967 10.9967 12.1384 12.1384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.1650-0.2916 ( 692 PWs) bands (ev): -9.9206 -9.9206 -6.4623 -6.4623 -0.0881 -0.0881 0.8496 0.8496 2.0414 2.0414 5.4019 5.4019 5.6196 5.6196 6.6233 6.6233 11.8656 11.8656 11.9389 11.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9669 0.9669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2474-0.1750 ( 694 PWs) bands (ev): -9.7382 -9.7382 -6.7986 -6.7986 0.5966 0.5966 0.8554 0.8554 0.9309 0.9309 5.5106 5.5106 5.7789 5.7789 7.4264 7.4264 11.9730 11.9731 13.0748 13.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2474 0.0000 ( 693 PWs) bands (ev): -9.7351 -9.7351 -6.7689 -6.7689 -0.0420 -0.0420 0.4844 0.4844 2.1902 2.1902 5.0538 5.0538 6.1707 6.1707 6.9989 6.9989 11.6679 11.6679 12.1417 12.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 690 PWs) bands (ev): -9.4823 -9.4823 -7.1135 -7.1135 -0.2285 -0.2285 0.0898 0.0898 3.0829 3.0829 3.9245 3.9245 7.1379 7.1379 7.2026 7.2026 10.8797 10.8797 12.6658 12.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 692 PWs) bands (ev): -9.0023 -9.0023 -7.7366 -7.7366 -0.1681 -0.1681 -0.1438 -0.1438 3.2478 3.2478 3.2554 3.2554 7.8793 7.8793 7.8925 7.8925 11.0199 11.0199 12.6741 12.6741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 700 PWs) bands (ev): -8.5247 -8.5247 -8.2634 -8.2634 -0.4842 -0.4842 -0.1217 -0.1217 3.2040 3.2040 3.9134 3.9134 7.7561 7.7561 7.8123 7.8123 11.1891 11.1891 12.2582 12.2582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -9.0635 -9.0635 -7.6600 -7.6600 -0.6913 -0.6913 0.1629 0.1629 2.9670 2.9670 5.0759 5.0759 6.9858 6.9858 7.2084 7.2084 10.7365 10.7365 12.8331 12.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 694 PWs) bands (ev): -9.5037 -9.5037 -7.1202 -7.1202 -0.2676 -0.2676 0.5564 0.5564 2.0736 2.0736 5.5435 5.5435 6.0533 6.0533 7.4187 7.4187 11.5774 11.5774 12.7510 12.7511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.0000-0.1750 ( 692 PWs) bands (ev): -10.2593 -10.2593 -5.8211 -5.8211 0.4658 0.4658 0.6795 0.6795 2.3077 2.3077 4.2638 4.2638 5.8466 5.8466 6.0749 6.0749 11.0842 11.0842 11.8577 11.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 692 PWs) bands (ev): -10.2593 -10.2593 -5.8211 -5.8211 0.4658 0.4658 0.6795 0.6795 2.3077 2.3077 4.2638 4.2638 5.8466 5.8466 6.0749 6.0749 11.0842 11.0842 11.8577 11.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): -10.4120 -10.4120 -5.4970 -5.4970 0.4913 0.4913 1.2086 1.2086 1.8768 1.8768 4.8159 4.8159 5.0176 5.0176 5.7938 5.7938 11.3962 11.3962 11.7518 11.7518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.0000 0.3499 ( 691 PWs) bands (ev): -9.8337 -9.8337 -6.5870 -6.5870 -0.1775 -0.1775 0.4540 0.4540 2.7906 2.7906 4.3936 4.3936 6.4674 6.4674 6.6297 6.6297 11.1002 11.1002 12.2827 12.2827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 691 PWs) bands (ev): -9.8337 -9.8337 -6.5870 -6.5870 -0.1775 -0.1775 0.4540 0.4540 2.7906 2.7906 4.3936 4.3936 6.4674 6.4674 6.6297 6.6297 11.1002 11.1002 12.2827 12.2827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): -9.3092 -9.3092 -7.3533 -7.3533 -0.5764 -0.5764 0.2075 0.2075 2.9756 2.9756 5.0760 5.0760 6.6805 6.6805 7.0447 7.0447 11.2026 11.2026 12.0358 12.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2474-0.6999 ( 686 PWs) bands (ev): -9.3092 -9.3092 -7.3533 -7.3533 -0.5764 -0.5764 0.2075 0.2075 2.9756 2.9756 5.0760 5.0760 6.6805 6.6805 7.0447 7.0447 11.2026 11.2026 12.0358 12.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0825-0.2333 ( 693 PWs) bands (ev): -9.7351 -9.7351 -6.7689 -6.7689 -0.0420 -0.0420 0.4844 0.4844 2.1902 2.1902 5.0538 5.0538 6.1707 6.1707 6.9989 6.9989 11.6679 11.6679 12.1417 12.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 693 PWs) bands (ev): -9.7351 -9.7351 -6.7689 -6.7689 -0.0420 -0.0420 0.4844 0.4844 2.1902 2.1902 5.0538 5.0538 6.1707 6.1707 6.9989 6.9989 11.6679 11.6679 12.1417 12.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 692 PWs) bands (ev): -9.9206 -9.9206 -6.4623 -6.4623 -0.0881 -0.0881 0.8496 0.8496 2.0414 2.0414 5.4019 5.4019 5.6196 5.6196 6.6233 6.6233 11.8656 11.8656 11.9389 11.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9669 0.9669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3299-0.0583 ( 692 PWs) bands (ev): -9.9206 -9.9206 -6.4623 -6.4623 -0.0881 -0.0881 0.8496 0.8496 2.0414 2.0414 5.4019 5.4019 5.6196 5.6196 6.6233 6.6233 11.8656 11.8657 11.9389 11.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9669 0.9669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0825 0.1166 ( 691 PWs) bands (ev): -9.8337 -9.8337 -6.5870 -6.5870 -0.1775 -0.1775 0.4540 0.4540 2.7906 2.7906 4.3936 4.3936 6.4674 6.4674 6.6297 6.6297 11.1002 11.1002 12.2827 12.2827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 691 PWs) bands (ev): -9.8337 -9.8337 -6.5870 -6.5870 -0.1775 -0.1775 0.4540 0.4540 2.7906 2.7906 4.3936 4.3936 6.4674 6.4674 6.6297 6.6297 11.1002 11.1002 12.2827 12.2827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 690 PWs) bands (ev): -9.4823 -9.4823 -7.1135 -7.1135 -0.2285 -0.2285 0.0898 0.0898 3.0829 3.0829 3.9245 3.9245 7.1379 7.1379 7.2026 7.2026 10.8797 10.8797 12.6658 12.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 690 PWs) bands (ev): -9.4823 -9.4823 -7.1135 -7.1135 -0.2285 -0.2285 0.0898 0.0898 3.0829 3.0829 3.9245 3.9245 7.1379 7.1379 7.2026 7.2026 10.8797 10.8797 12.6658 12.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 692 PWs) bands (ev): -8.9346 -8.9346 -7.8084 -7.8084 -0.4599 -0.4599 -0.2114 -0.2114 3.6070 3.6070 4.0291 4.0291 7.2227 7.2227 7.5313 7.5313 11.4345 11.4345 11.7633 11.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 692 PWs) bands (ev): -8.9346 -8.9346 -7.8084 -7.8084 -0.4599 -0.4599 -0.2114 -0.2114 3.6070 3.6070 4.0291 4.0291 7.2227 7.2227 7.5313 7.5313 11.4345 11.4345 11.7633 11.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 698 PWs) bands (ev): -8.7585 -8.7585 -8.0040 -8.0040 -0.7032 -0.7032 -0.1663 -0.1663 3.6096 3.6096 4.8859 4.8859 7.0038 7.0038 7.0989 7.0989 10.8841 10.8841 12.1245 12.1245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 698 PWs) bands (ev): -8.7585 -8.7585 -8.0040 -8.0040 -0.7032 -0.7032 -0.1663 -0.1663 3.6096 3.6096 4.8859 4.8859 7.0038 7.0038 7.0989 7.0989 10.8841 10.8841 12.1245 12.1245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): -9.3092 -9.3092 -7.3533 -7.3533 -0.5764 -0.5764 0.2075 0.2075 2.9756 2.9756 5.0760 5.0760 6.6805 6.6805 7.0447 7.0447 11.2026 11.2026 12.0358 12.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3299-0.4082 ( 686 PWs) bands (ev): -9.3092 -9.3092 -7.3533 -7.3533 -0.5764 -0.5764 0.2075 0.2075 2.9756 2.9756 5.0760 5.0760 6.6805 6.6805 7.0447 7.0447 11.2026 11.2026 12.0358 12.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4124 0.1166 ( 694 PWs) bands (ev): -9.5037 -9.5037 -7.1202 -7.1202 -0.2676 -0.2676 0.5564 0.5564 2.0736 2.0736 5.5435 5.5435 6.0533 6.0533 7.4187 7.4187 11.5774 11.5774 12.7510 12.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5714 0.1650 0.1166 ( 694 PWs) bands (ev): -9.5037 -9.5037 -7.1202 -7.1202 -0.2676 -0.2676 0.5564 0.5564 2.0736 2.0736 5.5435 5.5435 6.0533 6.0533 7.4187 7.4187 11.5774 11.5774 12.7510 12.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4124 0.4666 ( 686 PWs) bands (ev): -9.3092 -9.3092 -7.3533 -7.3533 -0.5764 -0.5764 0.2075 0.2075 2.9756 2.9756 5.0760 5.0760 6.6805 6.6805 7.0447 7.0447 11.2026 11.2026 12.0358 12.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5714 0.1650 0.4666 ( 686 PWs) bands (ev): -9.3092 -9.3092 -7.3533 -7.3533 -0.5764 -0.5764 0.2075 0.2075 2.9756 2.9756 5.0760 5.0760 6.6805 6.6805 7.0447 7.0447 11.2026 11.2026 12.0358 12.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4124 0.6415 ( 692 PWs) bands (ev): -8.9346 -8.9346 -7.8084 -7.8084 -0.4599 -0.4599 -0.2114 -0.2114 3.6070 3.6070 4.0291 4.0291 7.2227 7.2227 7.5313 7.5313 11.4345 11.4345 11.7633 11.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 692 PWs) bands (ev): -8.9346 -8.9346 -7.8084 -7.8084 -0.4599 -0.4599 -0.2114 -0.2114 3.6070 3.6070 4.0291 4.0291 7.2227 7.2227 7.5313 7.5313 11.4345 11.4345 11.7633 11.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 700 PWs) bands (ev): -8.5247 -8.5247 -8.2634 -8.2634 -0.4842 -0.4842 -0.1216 -0.1216 3.2040 3.2040 3.9133 3.9133 7.7561 7.7561 7.8123 7.8123 11.1891 11.1891 12.2582 12.2582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -9.0635 -9.0635 -7.6600 -7.6600 -0.6913 -0.6913 0.1629 0.1629 2.9670 2.9670 5.0759 5.0759 6.9858 6.9858 7.2084 7.2084 10.7365 10.7365 12.8330 12.8332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -9.0635 -9.0635 -7.6600 -7.6600 -0.6913 -0.6913 0.1629 0.1629 2.9670 2.9670 5.0759 5.0759 6.9858 6.9858 7.2084 7.2084 10.7365 10.7365 12.8330 12.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): -9.3092 -9.3092 -7.3533 -7.3533 -0.5764 -0.5764 0.2075 0.2075 2.9756 2.9756 5.0760 5.0760 6.6805 6.6805 7.0447 7.0447 11.2026 11.2026 12.0358 12.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7143 0.0825 0.2333 ( 686 PWs) bands (ev): -9.3092 -9.3092 -7.3533 -7.3533 -0.5764 -0.5764 0.2075 0.2075 2.9756 2.9756 5.0760 5.0760 6.6805 6.6805 7.0447 7.0447 11.2026 11.2026 12.0358 12.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7143 0.0825 0.4082 ( 690 PWs) bands (ev): -9.3991 -9.3991 -7.2310 -7.2310 -0.6903 -0.6903 0.4728 0.4728 2.7260 2.7260 5.6649 5.6649 6.3190 6.3190 6.8396 6.8396 10.9967 10.9967 12.1384 12.1384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.5774-0.2916 ( 698 PWs) bands (ev): -8.7585 -8.7585 -8.0040 -8.0040 -0.7032 -0.7032 -0.1663 -0.1663 3.6096 3.6096 4.8859 4.8859 7.0038 7.0038 7.0989 7.0989 10.8841 10.8841 12.1245 12.1245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 698 PWs) bands (ev): -8.7585 -8.7585 -8.0040 -8.0040 -0.7032 -0.7032 -0.1663 -0.1663 3.6096 3.6096 4.8859 4.8859 7.0038 7.0038 7.0989 7.0989 10.8841 10.8841 12.1245 12.1245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.4478 ev ! total energy = -41.55842080 Ry Harris-Foulkes estimate = -41.55842080 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 0.35018422 Ry hartree contribution = 4.84749594 Ry xc contribution = -12.77573099 Ry ewald contribution = -33.98031623 Ry smearing contrib. (-TS) = -0.00005374 Ry convergence has been achieved in 5 iterations Writing output data file Se.save init_run : 0.40s CPU 0.46s WALL ( 1 calls) electrons : 8.84s CPU 9.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.38s CPU 0.41s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 7.98s CPU 8.37s WALL ( 6 calls) sum_band : 0.83s CPU 0.88s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.00s WALL ( 6 calls) newd : 0.00s CPU 0.01s WALL ( 6 calls) mix_rho : 0.01s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 1300 calls) cegterg : 7.88s CPU 8.13s WALL ( 600 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.08s WALL ( 600 calls) addusdens : 0.00s CPU 0.00s WALL ( 6 calls) Called by *egterg: h_psi : 4.12s CPU 4.18s WALL ( 2203 calls) s_psi : 0.06s CPU 0.06s WALL ( 2203 calls) g_psi : 0.00s CPU 0.01s WALL ( 1503 calls) cdiaghg : 3.35s CPU 3.62s WALL ( 2003 calls) cegterg:over : 0.19s CPU 0.19s WALL ( 1503 calls) cegterg:upda : 0.18s CPU 0.15s WALL ( 1503 calls) cegterg:last : 0.09s CPU 0.07s WALL ( 600 calls) cdiaghg:chol : 0.19s CPU 0.21s WALL ( 2003 calls) cdiaghg:inve : 0.03s CPU 0.05s WALL ( 2003 calls) cdiaghg:para : 0.22s CPU 0.27s WALL ( 4006 calls) Called by h_psi: h_psi:vloc : 3.86s CPU 3.96s WALL ( 2203 calls) h_psi:vnl : 0.24s CPU 0.21s WALL ( 2203 calls) add_vuspsi : 0.07s CPU 0.07s WALL ( 2203 calls) General routines calbec : 0.20s CPU 0.17s WALL ( 2803 calls) fft : 0.01s CPU 0.01s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 4.34s CPU 4.47s WALL ( 152020 calls) interpolate : 0.00s CPU 0.00s WALL ( 48 calls) Parallel routines fft_scatter : 2.52s CPU 2.55s WALL ( 152248 calls) PWSCF : 10.63s CPU 12.87s WALL This run was terminated on: 21:13:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=