Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:29 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 13 11 3 391 283 47 Max 14 12 4 398 292 54 Sum 499 409 121 14245 10383 1797 bravais-lattice index = 14 lattice parameter (alat) = 5.1688 a.u. unit-cell volume = 188.8376 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 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)= 5.168779 celldm(2)= 1.000000 celldm(3)= 1.579044 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.579044 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.633295 ) PseudoPot. # 1 for Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Os 16.00 190.23000 Os( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 84 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1055491), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2110982), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3166474), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1055491), wk = 0.0082645 k( 7) = ( 0.0000000 0.1049728 0.2110982), wk = 0.0082645 k( 8) = ( 0.0000000 0.1049728 -0.3166474), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1055491), wk = 0.0082645 k( 11) = ( 0.0000000 0.2099456 0.2110982), wk = 0.0082645 k( 12) = ( 0.0000000 0.2099456 -0.3166474), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1055491), wk = 0.0082645 k( 15) = ( 0.0000000 0.3149183 0.2110982), wk = 0.0082645 k( 16) = ( 0.0000000 0.3149183 -0.3166474), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1055491), wk = 0.0082645 k( 19) = ( 0.0000000 0.4198911 0.2110982), wk = 0.0082645 k( 20) = ( 0.0000000 0.4198911 -0.3166474), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1055491), wk = 0.0082645 k( 23) = ( 0.0000000 0.5248639 0.2110982), wk = 0.0082645 k( 24) = ( 0.0000000 0.5248639 -0.3166474), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1055491), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2110982), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3166474), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1055491), wk = 0.0165289 k( 31) = ( 0.0909091 0.2624319 0.2110982), wk = 0.0165289 k( 32) = ( 0.0909091 0.2624319 -0.3166474), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1055491), wk = 0.0165289 k( 35) = ( 0.0909091 0.3674047 0.2110982), wk = 0.0165289 k( 36) = ( 0.0909091 0.3674047 -0.3166474), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1055491), wk = 0.0165289 k( 39) = ( 0.0909091 0.4723775 0.2110982), wk = 0.0165289 k( 40) = ( 0.0909091 0.4723775 -0.3166474), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1055491), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2110982), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3166474), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1055491), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2110982), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3166474), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1055491), wk = 0.0165289 k( 51) = ( 0.1818182 0.4198911 0.2110982), wk = 0.0165289 k( 52) = ( 0.1818182 0.4198911 -0.3166474), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1055491), wk = 0.0165289 k( 55) = ( 0.1818182 0.5248639 0.2110982), wk = 0.0165289 k( 56) = ( 0.1818182 0.5248639 -0.3166474), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1055491), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2110982), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3166474), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1055491), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2110982), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3166474), wk = 0.0082645 k( 65) = ( 0.0000000 0.1049728 -0.1055491), wk = 0.0082645 k( 66) = ( 0.0000000 0.1049728 -0.2110982), wk = 0.0082645 k( 67) = ( 0.0000000 0.2099456 -0.1055491), wk = 0.0082645 k( 68) = ( 0.0000000 0.2099456 -0.2110982), wk = 0.0082645 k( 69) = ( 0.0000000 0.3149183 -0.1055491), wk = 0.0082645 k( 70) = ( 0.0000000 0.3149183 -0.2110982), wk = 0.0082645 k( 71) = ( 0.0000000 0.4198911 -0.1055491), wk = 0.0082645 k( 72) = ( 0.0000000 0.4198911 -0.2110982), wk = 0.0082645 k( 73) = ( 0.0000000 0.5248639 -0.1055491), wk = 0.0082645 k( 74) = ( 0.0000000 0.5248639 -0.2110982), wk = 0.0082645 k( 75) = ( -0.0909091 0.2624319 -0.1055491), wk = 0.0165289 k( 76) = ( -0.0909091 0.2624319 -0.2110982), wk = 0.0165289 k( 77) = ( -0.0909091 0.3674047 -0.1055491), wk = 0.0165289 k( 78) = ( -0.0909091 0.3674047 -0.2110982), wk = 0.0165289 k( 79) = ( -0.0909091 0.4723775 -0.1055491), wk = 0.0165289 k( 80) = ( -0.0909091 0.4723775 -0.2110982), wk = 0.0165289 k( 81) = ( -0.1818182 0.4198911 -0.1055491), wk = 0.0165289 k( 82) = ( -0.1818182 0.4198911 -0.2110982), wk = 0.0165289 k( 83) = ( -0.1818182 0.5248639 -0.1055491), wk = 0.0165289 k( 84) = ( -0.1818182 0.5248639 -0.2110982), wk = 0.0165289 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0013774 k( 5) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.0909091 0.1666667), wk = 0.0082645 k( 7) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0082645 k( 8) = ( 0.0000000 0.0909091 -0.5000000), wk = 0.0082645 k( 9) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.1818182 0.1666667), wk = 0.0082645 k( 11) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0082645 k( 12) = ( 0.0000000 0.1818182 -0.5000000), wk = 0.0082645 k( 13) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.2727273 0.1666667), wk = 0.0082645 k( 15) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0082645 k( 16) = ( 0.0000000 0.2727273 -0.5000000), wk = 0.0082645 k( 17) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.3636364 0.1666667), wk = 0.0082645 k( 19) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0082645 k( 20) = ( 0.0000000 0.3636364 -0.5000000), wk = 0.0082645 k( 21) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.4545455 0.1666667), wk = 0.0082645 k( 23) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0082645 k( 24) = ( 0.0000000 0.4545455 -0.5000000), wk = 0.0082645 k( 25) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.0909091 0.1666667), wk = 0.0165289 k( 27) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0165289 k( 28) = ( 0.0909091 0.0909091 -0.5000000), wk = 0.0082645 k( 29) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.1818182 0.1666667), wk = 0.0165289 k( 31) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0165289 k( 32) = ( 0.0909091 0.1818182 -0.5000000), wk = 0.0165289 k( 33) = ( 0.0909091 0.2727273 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.2727273 0.1666667), wk = 0.0165289 k( 35) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0165289 k( 36) = ( 0.0909091 0.2727273 -0.5000000), wk = 0.0165289 k( 37) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.3636364 0.1666667), wk = 0.0165289 k( 39) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0165289 k( 40) = ( 0.0909091 0.3636364 -0.5000000), wk = 0.0165289 k( 41) = ( 0.0909091 0.4545455 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.4545455 0.1666667), wk = 0.0165289 k( 43) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0165289 k( 44) = ( 0.0909091 0.4545455 -0.5000000), wk = 0.0082645 k( 45) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.1818182 0.1666667), wk = 0.0165289 k( 47) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0165289 k( 48) = ( 0.1818182 0.1818182 -0.5000000), wk = 0.0082645 k( 49) = ( 0.1818182 0.2727273 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.2727273 0.1666667), wk = 0.0165289 k( 51) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0165289 k( 52) = ( 0.1818182 0.2727273 -0.5000000), wk = 0.0165289 k( 53) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.3636364 0.1666667), wk = 0.0165289 k( 55) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0165289 k( 56) = ( 0.1818182 0.3636364 -0.5000000), wk = 0.0165289 k( 57) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.2727273 0.1666667), wk = 0.0165289 k( 59) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0165289 k( 60) = ( 0.2727273 0.2727273 -0.5000000), wk = 0.0082645 k( 61) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.3636364 0.1666667), wk = 0.0165289 k( 63) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0165289 k( 64) = ( 0.2727273 0.3636364 -0.5000000), wk = 0.0082645 k( 65) = ( 0.0000000 0.0909091 -0.1666667), wk = 0.0082645 k( 66) = ( 0.0000000 0.0909091 -0.3333333), wk = 0.0082645 k( 67) = ( 0.0000000 0.1818182 -0.1666667), wk = 0.0082645 k( 68) = ( 0.0000000 0.1818182 -0.3333333), wk = 0.0082645 k( 69) = ( 0.0000000 0.2727273 -0.1666667), wk = 0.0082645 k( 70) = ( 0.0000000 0.2727273 -0.3333333), wk = 0.0082645 k( 71) = ( 0.0000000 0.3636364 -0.1666667), wk = 0.0082645 k( 72) = ( 0.0000000 0.3636364 -0.3333333), wk = 0.0082645 k( 73) = ( 0.0000000 0.4545455 -0.1666667), wk = 0.0082645 k( 74) = ( 0.0000000 0.4545455 -0.3333333), wk = 0.0082645 k( 75) = ( -0.0909091 0.2727273 -0.1666667), wk = 0.0165289 k( 76) = ( -0.0909091 0.2727273 -0.3333333), wk = 0.0165289 k( 77) = ( -0.0909091 0.3636364 -0.1666667), wk = 0.0165289 k( 78) = ( -0.0909091 0.3636364 -0.3333333), wk = 0.0165289 k( 79) = ( -0.0909091 0.4545455 -0.1666667), wk = 0.0165289 k( 80) = ( -0.0909091 0.4545455 -0.3333333), wk = 0.0165289 k( 81) = ( -0.1818182 0.4545455 -0.1666667), wk = 0.0165289 k( 82) = ( -0.1818182 0.4545455 -0.3333333), wk = 0.0165289 k( 83) = ( -0.1818182 0.5454545 -0.1666667), wk = 0.0165289 k( 84) = ( -0.1818182 0.5454545 -0.3333333), wk = 0.0165289 Dense grid: 14245 G-vectors FFT dimensions: ( 27, 27, 45) Smooth grid: 10383 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 86, 40) NL pseudopotentials 0.04 Mb ( 43, 68) Each V/rho on FFT grid 0.02 Mb ( 1458) Each G-vector array 0.00 Mb ( 396) G-vector shells 0.00 Mb ( 205) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 86, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.08 Mb ( 68, 2, 40) Arrays for rho mixing 0.18 Mb ( 1458, 8) Initial potential from superposition of free atoms starting charge 31.99949, renormalised to 32.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 14.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 1.2 total cpu time spent up to now is 13.0 secs total energy = -399.62425549 Ry Harris-Foulkes estimate = -399.68086865 Ry estimated scf accuracy < 0.08838393 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.6 secs total energy = -399.64661911 Ry Harris-Foulkes estimate = -399.65314376 Ry estimated scf accuracy < 0.00989812 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 2.0 total cpu time spent up to now is 20.0 secs total energy = -399.64897120 Ry Harris-Foulkes estimate = -399.64896430 Ry estimated scf accuracy < 0.00014069 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-07, avg # of iterations = 2.0 total cpu time spent up to now is 23.1 secs total energy = -399.64898671 Ry Harris-Foulkes estimate = -399.64898643 Ry estimated scf accuracy < 0.00000081 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 2.8 total cpu time spent up to now is 27.0 secs total energy = -399.64898703 Ry Harris-Foulkes estimate = -399.64898706 Ry estimated scf accuracy < 0.00000007 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 30.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1291 PWs) bands (ev): -60.1632 -60.1632 -60.0457 -60.0457 -28.5040 -28.5040 -28.1975 -28.1975 -16.7407 -16.7407 -15.9644 -15.9644 -15.7463 -15.7463 -15.7045 -15.7045 15.3629 15.3629 18.4971 18.4971 22.8417 22.8417 23.3041 23.3041 23.5609 23.5609 23.6665 23.6665 24.5341 24.5341 24.7709 24.7709 25.1369 25.1369 26.1882 26.1882 27.7423 27.7423 28.3562 28.3562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1055 ( 1279 PWs) bands (ev): -60.1553 -60.1553 -60.0536 -60.0536 -28.4831 -28.4831 -28.2178 -28.2178 -16.6764 -16.6764 -15.9499 -15.9499 -15.7796 -15.7796 -15.7610 -15.7610 15.7067 15.7067 18.5368 18.5368 22.7199 22.7199 23.0619 23.0619 23.4171 23.4171 23.5388 23.5388 24.2540 24.2540 25.2008 25.2008 25.2512 25.2512 25.5282 25.5282 27.8546 27.8546 28.3529 28.3529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2111 ( 1285 PWs) bands (ev): -60.1340 -60.1340 -60.0752 -60.0752 -28.4266 -28.4266 -28.2734 -28.2734 -16.4973 -16.4973 -15.9803 -15.9803 -15.9103 -15.9103 -15.8014 -15.8014 16.6409 16.6409 18.4657 18.4657 22.6146 22.6146 22.7098 22.7098 23.0587 23.0587 23.3298 23.3298 23.3888 23.3888 23.8758 23.8758 26.2237 26.2237 26.4449 26.4449 27.7868 27.7868 28.1262 28.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3166 ( 1256 PWs) bands (ev): -60.1046 -60.1046 -60.1046 -60.1046 -28.3497 -28.3497 -28.3497 -28.3497 -16.2440 -16.2440 -16.2440 -16.2440 -15.8560 -15.8560 -15.8559 -15.8559 17.7931 17.7931 17.7932 17.7932 22.6024 22.6024 22.6025 22.6025 22.7343 22.7343 22.7343 22.7343 23.4220 23.4220 23.4220 23.4220 27.1944 27.1944 27.1944 27.1944 27.4399 27.4399 27.4399 27.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.0000 ( 1293 PWs) bands (ev): -60.1564 -60.1564 -60.0432 -60.0432 -28.5099 -28.5099 -28.2158 -28.2158 -16.7331 -16.7331 -16.0088 -16.0088 -15.8043 -15.8043 -15.7257 -15.7257 15.6966 15.6966 18.7864 18.7864 22.5510 22.5510 23.4117 23.4117 23.5228 23.5228 23.8792 23.8792 24.5219 24.5219 24.5997 24.5997 24.7826 24.7826 25.3038 25.3038 28.1812 28.1812 29.6525 29.6525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.1055 ( 1299 PWs) bands (ev): -60.1490 -60.1490 -60.0508 -60.0508 -28.4900 -28.4900 -28.2354 -28.2354 -16.6724 -16.6724 -15.9935 -15.9935 -15.8501 -15.8501 -15.7657 -15.7657 16.0301 16.0301 18.8393 18.8393 22.5281 22.5281 23.1198 23.1198 23.1977 23.1977 23.6235 23.6235 24.0859 24.0859 24.8048 24.8048 25.1860 25.1860 25.4783 25.4783 28.1604 28.1604 29.1478 29.1478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.2111 ( 1288 PWs) bands (ev): -60.1283 -60.1283 -60.0716 -60.0716 -28.4358 -28.4358 -28.2888 -28.2888 -16.5038 -16.5038 -16.0250 -16.0250 -15.9466 -15.9466 -15.8258 -15.8258 16.9426 16.9426 18.7899 18.7899 22.4465 22.4465 22.5029 22.5029 22.6949 22.6949 23.3295 23.3295 23.4867 23.4867 24.1524 24.1524 26.1566 26.1566 26.4356 26.4356 27.9016 27.9016 28.4320 28.4320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3166 ( 1274 PWs) bands (ev): -60.1000 -60.1000 -60.1000 -60.1000 -28.3621 -28.3621 -28.3621 -28.3621 -16.2667 -16.2667 -16.2667 -16.2667 -15.8885 -15.8885 -15.8885 -15.8885 18.0960 18.0960 18.0961 18.0961 22.1533 22.1533 22.1533 22.1533 22.9114 22.9114 22.9114 22.9114 23.5778 23.5778 23.5778 23.5778 27.1799 27.1799 27.1799 27.1799 27.5330 27.5330 27.5330 27.5330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.0000 ( 1297 PWs) bands (ev): -60.1380 -60.1380 -60.0370 -60.0370 -28.5251 -28.5251 -28.2659 -28.2659 -16.7118 -16.7118 -16.1214 -16.1214 -15.9698 -15.9698 -15.7740 -15.7740 16.6154 16.6154 19.4630 19.4630 21.9775 21.9775 22.7059 22.7059 23.2239 23.2239 23.9184 23.9184 24.4483 24.4483 24.5444 24.5444 25.0940 25.0940 25.3789 25.3789 28.5413 28.5413 31.9809 31.9809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.1055 ( 1298 PWs) bands (ev): -60.1313 -60.1313 -60.0438 -60.0438 -28.5077 -28.5077 -28.2832 -28.2832 -16.6630 -16.6630 -16.1034 -16.1034 -16.0142 -16.0142 -15.8026 -15.8026 16.9056 16.9056 19.5605 19.5605 22.0354 22.0354 22.2125 22.2125 23.0202 23.0202 23.7550 23.7550 24.1636 24.1636 24.8521 24.8521 25.3327 25.3327 25.6365 25.6365 28.4374 28.4374 30.8123 30.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.2111 ( 1294 PWs) bands (ev): -60.1129 -60.1129 -60.0623 -60.0623 -28.4602 -28.4602 -28.3306 -28.3306 -16.5283 -16.5283 -16.1581 -16.1581 -16.0363 -16.0363 -15.8729 -15.8729 17.7123 17.7123 19.5865 19.5865 21.4678 21.4678 22.1282 22.1282 22.5645 22.5645 23.5054 23.5054 23.8692 23.8692 24.5219 24.5219 26.1094 26.1094 26.5864 26.5864 27.9951 27.9951 29.2772 29.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.3166 ( 1288 PWs) bands (ev): -60.0876 -60.0876 -60.0876 -60.0876 -28.3954 -28.3954 -28.3954 -28.3954 -16.3423 -16.3423 -16.3423 -16.3423 -15.9585 -15.9585 -15.9585 -15.9585 18.8085 18.8085 18.8087 18.8087 21.5942 21.5942 21.5942 21.5942 22.9416 22.9416 22.9417 22.9417 24.0265 24.0265 24.0265 24.0265 27.1310 27.1310 27.1310 27.1310 27.8791 27.8791 27.8791 27.8791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.0000 ( 1301 PWs) bands (ev): -60.1125 -60.1125 -60.0301 -60.0301 -28.5422 -28.5422 -28.3349 -28.3349 -16.6836 -16.6836 -16.2517 -16.2517 -16.1874 -16.1874 -15.8423 -15.8423 17.8328 17.8328 19.7644 19.7644 21.3614 21.3614 21.9466 21.9466 22.9913 22.9913 23.6130 23.6130 24.2312 24.2312 25.6623 25.6623 26.0307 26.0307 26.4995 26.4995 28.8515 28.8515 34.3451 34.3451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.1055 ( 1292 PWs) bands (ev): -60.1069 -60.1069 -60.0357 -60.0357 -28.5286 -28.5286 -28.3489 -28.3489 -16.6571 -16.6571 -16.2506 -16.2506 -16.1977 -16.1977 -15.8611 -15.8611 17.9919 17.9919 19.9100 19.9100 21.2039 21.2039 21.9625 21.9625 22.7803 22.7803 23.6053 23.6053 24.2998 24.2998 25.7625 25.7625 26.2067 26.2067 26.3770 26.3770 28.6604 28.6604 32.2774 32.2774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2482 0.2482 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2111 ( 1297 PWs) bands (ev): -60.0920 -60.0920 -60.0508 -60.0508 -28.4910 -28.4910 -28.3873 -28.3873 -16.5811 -16.5811 -16.3438 -16.3438 -16.1238 -16.1238 -15.9213 -15.9213 18.4652 18.4652 19.9825 19.9825 20.8636 20.8636 21.9209 21.9209 22.7196 22.7196 23.7176 23.7176 24.1959 24.1959 25.3938 25.3938 26.5739 26.5739 26.9826 26.9826 28.1166 28.1166 30.1508 30.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.3166 ( 1302 PWs) bands (ev): -60.0714 -60.0714 -60.0714 -60.0714 -28.4393 -28.4393 -28.4393 -28.4393 -16.4685 -16.4685 -16.4685 -16.4685 -16.0173 -16.0173 -16.0173 -16.0173 19.2144 19.2144 19.2145 19.2145 21.3845 21.3845 21.3846 21.3846 23.2114 23.2114 23.2115 23.2115 24.6879 24.6879 24.6880 24.6880 27.2968 27.2968 27.2968 27.2968 28.3474 28.3474 28.3474 28.3474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.0000 ( 1302 PWs) bands (ev): -60.0865 -60.0865 -60.0263 -60.0263 -28.5524 -28.5524 -28.4048 -28.4048 -16.6598 -16.6598 -16.4015 -16.4015 -16.3340 -16.3340 -15.9152 -15.9152 18.7938 18.7938 19.4493 19.4493 20.3884 20.3884 22.4811 22.4811 22.8513 22.8513 23.8197 23.8197 24.0575 24.0575 27.1702 27.1702 27.4491 27.4491 27.9357 27.9357 29.0960 29.0960 34.6411 34.6411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.1055 ( 1304 PWs) bands (ev): -60.0825 -60.0825 -60.0303 -60.0303 -28.5429 -28.5429 -28.4150 -28.4150 -16.6632 -16.6632 -16.4410 -16.4410 -16.2791 -16.2791 -15.9248 -15.9248 18.6480 18.6480 19.5702 19.5702 20.7573 20.7573 21.8040 21.8040 23.0515 23.0515 23.8702 23.8702 24.5820 24.5820 27.1087 27.1087 27.3770 27.3770 27.7071 27.7071 28.8779 28.8779 33.1009 33.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.2111 ( 1305 PWs) bands (ev): -60.0715 -60.0715 -60.0414 -60.0414 -28.5166 -28.5166 -28.4428 -28.4428 -16.6503 -16.6503 -16.5208 -16.5208 -16.1666 -16.1666 -15.9658 -15.9658 18.6443 18.6443 19.6199 19.6199 20.7466 20.7466 21.5730 21.5730 23.5880 23.5880 24.1666 24.1666 25.0090 25.0090 26.2651 26.2651 27.5608 27.5608 27.7297 27.7297 28.4970 28.4970 30.7416 30.7416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3166 ( 1302 PWs) bands (ev): -60.0564 -60.0564 -60.0564 -60.0564 -28.4801 -28.4801 -28.4801 -28.4801 -16.6002 -16.6002 -16.6002 -16.6002 -16.0504 -16.0504 -16.0504 -16.0504 19.0475 19.0475 19.0476 19.0476 21.1657 21.1657 21.1658 21.1658 24.4351 24.4351 24.4352 24.4352 25.1539 25.1539 25.1539 25.1539 27.9216 27.9216 27.9216 27.9216 28.8730 28.8730 28.8731 28.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.0000 ( 1308 PWs) bands (ev): -60.0684 -60.0684 -60.0266 -60.0266 -28.5516 -28.5516 -28.4534 -28.4534 -16.6306 -16.6306 -16.5520 -16.5520 -16.3620 -16.3620 -15.9662 -15.9662 19.0717 19.0717 19.2589 19.2589 19.8839 19.8839 22.6621 22.6621 23.1862 23.1862 23.7174 23.7174 24.4566 24.4566 28.2659 28.2659 28.6017 28.6017 29.1516 29.1516 30.0584 30.0584 32.9877 32.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.1055 ( 1308 PWs) bands (ev): -60.0656 -60.0656 -60.0294 -60.0294 -28.5455 -28.5455 -28.4605 -28.4605 -16.6595 -16.6595 -16.5798 -16.5798 -16.2974 -16.2974 -15.9696 -15.9696 18.7365 18.7365 19.2358 19.2358 20.6739 20.6739 21.7627 21.7627 22.9406 22.9406 24.3560 24.3560 25.2449 25.2449 27.9975 27.9975 28.4017 28.4017 28.8711 28.8711 29.7449 29.7449 32.3594 32.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.2111 ( 1300 PWs) bands (ev): -60.0579 -60.0579 -60.0371 -60.0371 -28.5285 -28.5285 -28.4794 -28.4794 -16.6904 -16.6904 -16.6361 -16.6361 -16.1752 -16.1752 -15.9953 -15.9953 18.5361 18.5361 19.3386 19.3386 20.7297 20.7297 21.3113 21.3113 23.7168 23.7168 24.6672 24.6672 26.4221 26.4221 26.7385 26.7385 28.4076 28.4076 28.5934 28.5934 29.1607 29.1607 30.9153 30.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.3166 ( 1306 PWs) bands (ev): -60.0475 -60.0475 -60.0475 -60.0475 -28.5045 -28.5045 -28.5045 -28.5045 -16.6817 -16.6817 -16.6817 -16.6817 -16.0646 -16.0646 -16.0646 -16.0646 18.8520 18.8520 18.8521 18.8521 20.9630 20.9630 20.9631 20.9631 24.9977 24.9977 24.9978 24.9978 25.9390 25.9390 25.9391 25.9391 28.5859 28.5859 28.5859 28.5859 29.5297 29.5297 29.5297 29.5297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575-0.0000 ( 1306 PWs) bands (ev): -60.1439 -60.1439 -60.0389 -60.0389 -28.5205 -28.5205 -28.2500 -28.2500 -16.7184 -16.7184 -16.0878 -16.0878 -15.9152 -15.9152 -15.7612 -15.7612 16.3274 16.3274 19.2957 19.2957 22.0614 22.0614 23.1283 23.1283 23.3660 23.3660 23.8299 23.8299 24.2151 24.2151 24.5559 24.5559 25.0597 25.0597 25.2623 25.2623 28.3987 28.3987 31.3639 31.3639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575 0.1055 ( 1303 PWs) bands (ev): -60.1369 -60.1369 -60.0459 -60.0459 -28.5023 -28.5023 -28.2680 -28.2680 -16.6653 -16.6653 -16.0707 -16.0707 -15.9616 -15.9616 -15.7922 -15.7922 16.6354 16.6354 19.3786 19.3786 22.1105 22.1105 22.5013 22.5013 23.1380 23.1380 23.7945 23.7945 24.0071 24.0071 24.7026 24.7026 25.3485 25.3485 25.5306 25.5306 28.3322 28.3322 30.3849 30.3849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575 0.2111 ( 1290 PWs) bands (ev): -60.1178 -60.1178 -60.0652 -60.0652 -28.4526 -28.4526 -28.3174 -28.3174 -16.5190 -16.5190 -16.1133 -16.1133 -16.0111 -16.0111 -15.8607 -15.8607 17.4883 17.4883 19.3786 19.3786 21.7018 21.7018 22.1984 22.1984 22.6067 22.6067 23.4699 23.4699 23.7547 23.7547 24.3630 24.3630 26.1139 26.1139 26.5296 26.5296 27.9544 27.9544 29.0533 29.0533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575-0.3166 ( 1280 PWs) bands (ev): -60.0915 -60.0915 -60.0915 -60.0915 -28.3851 -28.3851 -28.3848 -28.3848 -16.3269 -16.3269 -16.3038 -16.3038 -15.9517 -15.9517 -15.9288 -15.9288 18.6189 18.6189 18.6271 18.6271 21.7101 21.7101 21.7131 21.7131 22.9006 22.9006 22.9374 22.9374 23.8546 23.8546 23.9188 23.9188 27.0897 27.0897 27.1621 27.1621 27.7450 27.7450 27.8343 27.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624-0.0000 ( 1299 PWs) bands (ev): -60.1219 -60.1219 -60.0323 -60.0323 -28.5366 -28.5366 -28.3095 -28.3095 -16.6911 -16.6911 -16.2132 -16.2132 -16.0986 -16.0986 -15.8258 -15.8258 17.4340 17.4340 19.9454 19.9454 21.5693 21.5693 21.8884 21.8884 23.0082 23.0082 23.4789 23.4789 24.4926 24.4926 25.1861 25.1861 25.4980 25.4980 26.2905 26.2905 28.6452 28.6452 33.6057 33.6057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1055 ( 1297 PWs) bands (ev): -60.1159 -60.1159 -60.0384 -60.0384 -28.5215 -28.5215 -28.3248 -28.3248 -16.6553 -16.6553 -16.1964 -16.1964 -16.1332 -16.1332 -15.8470 -15.8470 17.6662 17.6662 20.0880 20.0880 21.4770 21.4770 21.6966 21.6966 22.8400 22.8400 23.5906 23.5906 24.1825 24.1825 25.2362 25.2362 25.8807 25.8807 26.2633 26.2633 28.5118 28.5118 31.8999 31.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2111 ( 1299 PWs) bands (ev): -60.0996 -60.0996 -60.0548 -60.0548 -28.4802 -28.4802 -28.3666 -28.3666 -16.5571 -16.5571 -16.2680 -16.2680 -16.1046 -16.1046 -15.9089 -15.9089 18.3206 18.3206 20.1798 20.1798 20.9353 20.9353 21.8677 21.8677 22.4642 22.4642 23.4044 23.4044 24.0753 24.0753 25.0066 25.0066 26.4611 26.4611 26.8710 26.8710 28.0403 28.0403 29.9490 29.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.3166 ( 1292 PWs) bands (ev): -60.0772 -60.0772 -60.0772 -60.0772 -28.4239 -28.4239 -28.4231 -28.4231 -16.4429 -16.4429 -16.3868 -16.3868 -16.0340 -16.0340 -15.9780 -15.9780 19.2555 19.2555 19.2836 19.2836 21.4316 21.4316 21.4405 21.4405 22.7425 22.7425 22.7714 22.7714 24.4306 24.4306 24.5493 24.5493 27.1939 27.1939 27.2612 27.2612 28.1950 28.1950 28.3104 28.3104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674-0.0000 ( 1304 PWs) bands (ev): -60.0959 -60.0959 -60.0272 -60.0272 -28.5499 -28.5499 -28.3792 -28.3792 -16.6596 -16.6596 -16.3430 -16.3430 -16.2867 -16.2867 -15.9059 -15.9059 18.6204 18.6204 19.8786 19.8786 20.7748 20.7748 21.8540 21.8540 22.7932 22.7932 23.5584 23.5584 24.1813 24.1813 26.1843 26.1843 26.8533 26.8533 27.7768 27.7768 28.8672 28.8672 34.7369 34.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674 0.1055 ( 1295 PWs) bands (ev): -60.0913 -60.0913 -60.0318 -60.0318 -28.5388 -28.5388 -28.3909 -28.3909 -16.6525 -16.6525 -16.3622 -16.3622 -16.2626 -16.2626 -15.9168 -15.9168 18.6426 18.6426 20.0413 20.0413 20.7756 20.7756 21.7812 21.7812 22.7997 22.7997 23.5741 23.5741 24.1855 24.1855 26.1435 26.1435 27.0913 27.0913 27.4447 27.4447 28.7816 28.7816 33.0378 33.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674 0.2111 ( 1292 PWs) bands (ev): -60.0787 -60.0787 -60.0444 -60.0444 -28.5082 -28.5082 -28.4228 -28.4228 -16.6215 -16.6215 -16.4399 -16.4399 -16.1717 -16.1717 -15.9592 -15.9592 18.8397 18.8397 20.0408 20.0408 20.7298 20.7298 21.8795 21.8795 22.8419 22.8419 23.6127 23.6127 24.2825 24.2825 25.8018 25.8018 27.2597 27.2597 27.6095 27.6095 28.5076 28.5076 30.7112 30.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674-0.3166 ( 1300 PWs) bands (ev): -60.0616 -60.0616 -60.0616 -60.0616 -28.4665 -28.4665 -28.4651 -28.4651 -16.5813 -16.5813 -16.5032 -16.5032 -16.0924 -16.0924 -16.0145 -16.0145 19.3230 19.3230 19.3647 19.3647 21.3924 21.3924 21.4054 21.4054 23.2404 23.2404 23.3128 23.3128 24.8029 24.8029 25.0203 25.0203 27.8570 27.8570 27.9570 27.9570 28.6845 28.6845 28.8528 28.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724-0.0000 ( 1307 PWs) bands (ev): -60.0731 -60.0731 -60.0262 -60.0262 -28.5530 -28.5530 -28.4400 -28.4400 -16.6333 -16.6333 -16.4867 -16.4867 -16.3699 -16.3699 -15.9779 -15.9779 19.2856 19.2856 19.5285 19.5285 20.0659 20.0659 22.5567 22.5567 22.6618 22.6618 23.7239 23.7239 24.2948 24.2948 27.5524 27.5524 28.0564 28.0564 28.8760 28.8760 29.5984 29.5984 34.3322 34.3322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724 0.1055 ( 1302 PWs) bands (ev): -60.0700 -60.0700 -60.0293 -60.0293 -28.5459 -28.5459 -28.4480 -28.4480 -16.6574 -16.6574 -16.5179 -16.5179 -16.3083 -16.3083 -15.9802 -15.9802 18.9423 18.9423 19.6345 19.6345 20.7022 20.7022 21.6912 21.6912 22.8425 22.8425 24.1678 24.1678 24.5552 24.5552 27.3429 27.3429 28.1145 28.1145 28.3590 28.3590 29.6270 29.6270 33.3311 33.3311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724 0.2111 ( 1299 PWs) bands (ev): -60.0614 -60.0614 -60.0379 -60.0379 -28.5261 -28.5261 -28.4696 -28.4696 -16.6851 -16.6851 -16.5737 -16.5737 -16.1960 -16.1960 -16.0010 -16.0010 18.7988 18.7988 19.7104 19.7104 20.7206 20.7206 21.6030 21.6030 23.1205 23.1205 24.5020 24.5020 25.1337 25.1337 26.3599 26.3599 27.7800 27.7800 28.7803 28.7803 29.3854 29.3854 31.2698 31.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5363 0.5363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3166 ( 1300 PWs) bands (ev): -60.0496 -60.0496 -60.0496 -60.0496 -28.4992 -28.4992 -28.4974 -28.4974 -16.6908 -16.6908 -16.6034 -16.6034 -16.1224 -16.1224 -16.0353 -16.0353 19.1139 19.1139 19.1593 19.1593 21.1736 21.1736 21.1830 21.1830 24.0854 24.0854 24.2362 24.2362 25.3218 25.3218 25.6044 25.6044 28.3278 28.3278 28.5476 28.5476 29.6285 29.6285 29.8841 29.8841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774-0.0000 ( 1304 PWs) bands (ev): -60.0630 -60.0630 -60.0274 -60.0274 -28.5497 -28.5497 -28.4671 -28.4671 -16.5974 -16.5974 -16.5795 -16.5795 -16.3822 -16.3822 -16.0089 -16.0089 19.3163 19.3163 19.4984 19.4984 19.8235 19.8235 22.5884 22.5884 23.0411 23.0411 23.6140 23.6140 24.5497 24.5497 28.3751 28.3751 28.5177 28.5177 29.0336 29.0336 30.9752 30.9752 32.2127 32.2127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774 0.1055 ( 1298 PWs) bands (ev): -60.0606 -60.0606 -60.0298 -60.0298 -28.5447 -28.5447 -28.4732 -28.4732 -16.6503 -16.6503 -16.5911 -16.5911 -16.3139 -16.3139 -16.0075 -16.0075 18.9215 18.9215 19.4563 19.4563 20.7374 20.7374 21.7137 21.7137 22.7048 22.7048 24.5239 24.5239 24.9215 24.9215 27.9450 27.9450 28.4767 28.4767 28.8101 28.8101 30.5986 30.5986 32.0382 32.0382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774 0.2111 ( 1303 PWs) bands (ev): -60.0541 -60.0541 -60.0363 -60.0363 -28.5307 -28.5307 -28.4893 -28.4893 -16.7102 -16.7102 -16.6252 -16.6252 -16.1991 -16.1991 -16.0183 -16.0183 18.7164 18.7164 19.5768 19.5768 20.7473 20.7473 21.4744 21.4744 23.0452 23.0452 25.0480 25.0480 25.5966 25.5966 26.6764 26.6764 28.3617 28.3617 29.0097 29.0097 29.8925 29.8925 31.4697 31.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774-0.3166 ( 1300 PWs) bands (ev): -60.0452 -60.0452 -60.0452 -60.0452 -28.5115 -28.5115 -28.5095 -28.5095 -16.7320 -16.7320 -16.6422 -16.6422 -16.1315 -16.1315 -16.0420 -16.0420 19.0165 19.0165 19.0629 19.0629 21.0689 21.0689 21.0767 21.0767 24.2603 24.2603 24.3624 24.3624 25.9936 25.9936 26.1827 26.1827 28.3001 28.3001 28.5993 28.5993 30.4119 30.4119 30.7102 30.7102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149-0.0000 ( 1286 PWs) bands (ev): -60.0992 -60.0992 -60.0276 -60.0276 -28.5486 -28.5486 -28.3698 -28.3698 -16.6547 -16.6547 -16.3387 -16.3387 -16.2450 -16.2450 -15.9146 -15.9146 18.6049 18.6049 20.5387 20.5387 20.9759 20.9759 21.0665 21.0665 22.6740 22.6740 23.3887 23.3887 24.3279 24.3279 25.6712 25.6712 26.8132 26.8132 27.7740 27.7740 28.6926 28.6926 34.8275 34.8275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149 0.1055 ( 1299 PWs) bands (ev): -60.0945 -60.0945 -60.0325 -60.0325 -28.5370 -28.5370 -28.3821 -28.3821 -16.6444 -16.6444 -16.3340 -16.3340 -16.2501 -16.2501 -15.9245 -15.9245 18.7211 18.7211 20.5355 20.5355 21.0146 21.0146 21.1355 21.1355 22.7152 22.7152 23.3963 23.3963 24.0006 24.0006 25.7061 25.7061 27.1268 27.1268 27.3951 27.3951 28.7185 28.7185 33.0694 33.0694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149 0.2111 ( 1297 PWs) bands (ev): -60.0814 -60.0814 -60.0456 -60.0456 -28.5049 -28.5049 -28.4154 -28.4154 -16.6082 -16.6082 -16.3972 -16.3972 -16.1842 -16.1842 -15.9625 -15.9625 19.0687 19.0687 20.2277 20.2277 21.2637 21.2637 21.4295 21.4295 22.5795 22.5795 23.0772 23.0772 23.9381 23.9381 25.5910 25.5910 27.2355 27.2355 27.6778 27.6778 28.5678 28.5678 30.7722 30.7722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149-0.3166 ( 1306 PWs) bands (ev): -60.0635 -60.0635 -60.0635 -60.0635 -28.4614 -28.4614 -28.4595 -28.4595 -16.5710 -16.5710 -16.4540 -16.4540 -16.1217 -16.1217 -16.0051 -16.0051 19.5870 19.5870 19.6547 19.6547 21.6301 21.6301 21.6678 21.6678 22.4538 22.4538 22.4754 22.4754 24.5950 24.5950 24.8394 24.8394 27.9883 27.9883 28.0925 28.0925 28.6895 28.6895 28.8819 28.8819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.0000 ( 1297 PWs) bands (ev): -60.0758 -60.0758 -60.0260 -60.0260 -28.5536 -28.5536 -28.4316 -28.4316 -16.6110 -16.6110 -16.4586 -16.4586 -16.3607 -16.3607 -16.0164 -16.0164 19.6394 19.6394 20.2512 20.2512 20.3407 20.3407 21.4885 21.4885 22.4971 22.4971 23.6621 23.6621 24.1631 24.1631 26.4739 26.4739 28.0474 28.0474 28.6367 28.6367 29.5419 29.5419 34.7480 34.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1055 ( 1308 PWs) bands (ev): -60.0725 -60.0725 -60.0294 -60.0294 -28.5459 -28.5459 -28.4403 -28.4403 -16.6404 -16.6404 -16.4648 -16.4648 -16.3248 -16.3248 -16.0132 -16.0132 19.4762 19.4762 20.3124 20.3124 20.5667 20.5667 21.4850 21.4850 22.7256 22.7256 23.4470 23.4470 24.0997 24.0997 26.4564 26.4564 27.8263 27.8263 28.3952 28.3952 29.7950 29.7950 34.0553 34.0553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2111 ( 1302 PWs) bands (ev): -60.0634 -60.0634 -60.0385 -60.0385 -28.5245 -28.5245 -28.4634 -28.4634 -16.6752 -16.6752 -16.5043 -16.5043 -16.2383 -16.2383 -16.0182 -16.0182 19.4039 19.4039 20.1037 20.1037 20.9337 20.9337 22.0284 22.0284 22.5551 22.5551 23.1993 23.1993 24.2071 24.2071 25.9284 25.9284 27.4844 27.4844 28.9082 28.9082 29.8894 29.8894 31.6909 31.6909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.3166 ( 1304 PWs) bands (ev): -60.0509 -60.0509 -60.0509 -60.0509 -28.4958 -28.4958 -28.4930 -28.4930 -16.6862 -16.6862 -16.5267 -16.5267 -16.1893 -16.1893 -16.0302 -16.0302 19.6025 19.6025 19.6908 19.6908 21.6102 21.6102 21.6607 21.6607 22.8667 22.8667 22.9606 22.9606 24.5693 24.5693 24.9468 24.9468 28.6155 28.6155 28.6691 28.6691 30.0395 30.0395 30.1579 30.1579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.5249-0.0000 ( 1304 PWs) bands (ev): -60.0585 -60.0585 -60.0284 -60.0284 -28.5482 -28.5482 -28.4768 -28.4768 -16.5882 -16.5882 -16.5247 -16.5247 -16.4142 -16.4142 -16.0917 -16.0917 19.8542 19.8542 19.9918 19.9918 20.0941 20.0941 22.2645 22.2645 22.5072 22.5072 23.4330 23.4330 24.6082 24.6082 27.5524 27.5524 28.4748 28.4748 28.6980 28.6980 30.9547 30.9547 32.6776 32.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.5249 0.1055 ( 1304 PWs) bands (ev): -60.0565 -60.0565 -60.0304 -60.0304 -28.5439 -28.5439 -28.4821 -28.4821 -16.6488 -16.6488 -16.5401 -16.5401 -16.3461 -16.3461 -16.0784 -16.0784 19.4165 19.4165 20.1996 20.1996 20.7365 20.7365 21.5607 21.5607 22.5619 22.5619 23.7973 23.7973 24.6674 24.6674 27.4375 27.4375 27.8714 27.8714 28.7802 28.7802 31.0485 31.0485 32.6749 32.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.5249 0.2111 ( 1309 PWs) bands (ev): -60.0510 -60.0510 -60.0359 -60.0359 -28.5320 -28.5320 -28.4962 -28.4962 -16.7247 -16.7247 -16.5639 -16.5639 -16.2590 -16.2590 -16.0551 -16.0551 19.2823 19.2823 20.2861 20.2861 20.7869 20.7869 21.9384 21.9384 22.2195 22.2195 23.9885 23.9885 24.9488 24.9488 26.2198 26.2198 27.8096 27.8096 28.9255 28.9255 31.2945 31.2945 32.4270 32.4270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.5249-0.3166 ( 1310 PWs) bands (ev): -60.0434 -60.0434 -60.0434 -60.0434 -28.5164 -28.5164 -28.5129 -28.5129 -16.7539 -16.7539 -16.5747 -16.5747 -16.2237 -16.2237 -16.0451 -16.0451 19.5517 19.5517 19.6485 19.6485 21.4167 21.4167 21.4641 21.4641 23.1934 23.1934 23.2909 23.2909 25.1614 25.1614 25.5755 25.5755 28.3800 28.3800 28.4205 28.4205 31.7775 31.7775 31.8705 31.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724-0.0000 ( 1300 PWs) bands (ev): -60.0567 -60.0567 -60.0288 -60.0288 -28.5475 -28.5475 -28.4802 -28.4802 -16.5629 -16.5629 -16.5266 -16.5266 -16.4038 -16.4038 -16.1460 -16.1460 19.8932 19.8932 20.3401 20.3401 20.9135 20.9135 21.3799 21.3799 22.4629 22.4629 23.3393 23.3393 24.6232 24.6232 26.9992 26.9992 28.4988 28.4988 28.5296 28.5296 30.9535 30.9535 32.8542 32.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724 0.1055 ( 1315 PWs) bands (ev): -60.0549 -60.0549 -60.0307 -60.0307 -28.5436 -28.5436 -28.4853 -28.4853 -16.6441 -16.6441 -16.5087 -16.5087 -16.3602 -16.3602 -16.1211 -16.1211 19.9393 19.9393 20.2852 20.2852 21.1196 21.1196 21.2072 21.2072 22.8155 22.8155 23.0329 23.0329 24.5289 24.5289 27.0109 27.0109 27.6965 27.6965 28.7696 28.7696 31.1903 31.1903 33.1071 33.1071 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 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 = 0.2727 0.4724 0.2111 ( 1311 PWs) bands (ev): -60.0497 -60.0497 -60.0358 -60.0358 -28.5325 -28.5325 -28.4986 -28.4986 -16.7273 -16.7273 -16.5211 -16.5211 -16.3015 -16.3015 -16.0732 -16.0732 19.9715 19.9715 20.1266 20.1266 21.2972 21.2972 21.6719 21.6719 22.4520 22.4520 23.1244 23.1244 24.4236 24.4236 25.9581 25.9581 27.6626 27.6626 28.9199 28.9199 31.6297 31.6297 33.2409 33.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724-0.3166 ( 1312 PWs) bands (ev): -60.0428 -60.0428 -60.0428 -60.0428 -28.5181 -28.5181 -28.5141 -28.5141 -16.7589 -16.7589 -16.5288 -16.5288 -16.2797 -16.2797 -16.0502 -16.0502 19.9424 19.9424 20.0709 20.0709 21.5976 21.5976 21.7102 21.7102 22.7157 22.7157 22.7845 22.7845 24.5444 24.5444 25.0601 25.0601 28.4091 28.4091 28.4491 28.4491 32.3350 32.3350 32.3506 32.3506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774-0.0000 ( 1314 PWs) bands (ev): -60.0458 -60.0458 -60.0337 -60.0337 -28.5360 -28.5360 -28.5077 -28.5077 -16.5803 -16.5803 -16.5127 -16.5127 -16.3950 -16.3950 -16.2236 -16.2236 19.7633 19.7633 20.5966 20.5966 20.8023 20.8023 21.7793 21.7793 22.5750 22.5750 23.0601 23.0601 24.9471 24.9471 27.5630 27.5630 28.2338 28.2338 28.4806 28.4806 31.6336 31.6336 31.7539 31.7539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774 0.1055 ( 1317 PWs) bands (ev): -60.0450 -60.0450 -60.0346 -60.0346 -28.5347 -28.5347 -28.5101 -28.5101 -16.6554 -16.6554 -16.5121 -16.5121 -16.3596 -16.3596 -16.1783 -16.1783 19.8698 19.8698 20.6380 20.6380 20.8532 20.8532 21.5265 21.5265 22.6513 22.6513 23.0652 23.0652 24.8696 24.8696 27.5032 27.5032 27.7087 27.7087 28.3492 28.3492 31.9995 31.9995 32.0313 32.0313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774 0.2111 ( 1311 PWs) bands (ev): -60.0427 -60.0427 -60.0367 -60.0367 -28.5308 -28.5308 -28.5162 -28.5162 -16.7486 -16.7486 -16.5189 -16.5189 -16.3297 -16.3297 -16.0957 -16.0957 20.0005 20.0005 20.6308 20.6308 21.0621 21.0621 21.3660 21.3660 22.6807 22.6807 23.0374 23.0374 24.7601 24.7601 26.0621 26.0621 27.8590 27.8590 28.3137 28.3137 32.8525 32.8525 33.1324 33.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774-0.3166 ( 1318 PWs) bands (ev): -60.0397 -60.0397 -60.0397 -60.0397 -28.5264 -28.5264 -28.5219 -28.5219 -16.7848 -16.7848 -16.5226 -16.5226 -16.3204 -16.3204 -16.0590 -16.0590 20.1475 20.1475 20.3003 20.3003 21.3921 21.3921 21.5032 21.5032 22.7593 22.7593 22.8181 22.8181 24.7580 24.7580 25.3511 25.3511 28.0301 28.0301 28.1302 28.1302 33.8148 33.8148 33.9490 33.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.1055 ( 1299 PWs) bands (ev): -60.1490 -60.1490 -60.0508 -60.0508 -28.4900 -28.4900 -28.2354 -28.2354 -16.6724 -16.6724 -15.9935 -15.9935 -15.8501 -15.8501 -15.7657 -15.7657 16.0301 16.0301 18.8393 18.8393 22.5281 22.5281 23.1198 23.1198 23.1977 23.1977 23.6235 23.6235 24.0859 24.0859 24.8048 24.8048 25.1860 25.1860 25.4784 25.4784 28.1604 28.1604 29.1478 29.1478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.2111 ( 1288 PWs) bands (ev): -60.1283 -60.1283 -60.0716 -60.0716 -28.4358 -28.4358 -28.2888 -28.2888 -16.5038 -16.5038 -16.0250 -16.0250 -15.9466 -15.9466 -15.8258 -15.8258 16.9426 16.9426 18.7899 18.7899 22.4465 22.4465 22.5029 22.5029 22.6949 22.6949 23.3295 23.3295 23.4867 23.4867 24.1524 24.1524 26.1566 26.1566 26.4356 26.4356 27.9016 27.9016 28.4319 28.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.1055 ( 1298 PWs) bands (ev): -60.1313 -60.1313 -60.0438 -60.0438 -28.5077 -28.5077 -28.2832 -28.2832 -16.6630 -16.6630 -16.1034 -16.1034 -16.0142 -16.0142 -15.8026 -15.8026 16.9056 16.9056 19.5605 19.5605 22.0354 22.0354 22.2124 22.2124 23.0203 23.0203 23.7550 23.7550 24.1636 24.1636 24.8522 24.8522 25.3327 25.3327 25.6365 25.6365 28.4374 28.4374 30.8123 30.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.2111 ( 1294 PWs) bands (ev): -60.1129 -60.1129 -60.0623 -60.0623 -28.4602 -28.4602 -28.3306 -28.3306 -16.5283 -16.5283 -16.1581 -16.1581 -16.0363 -16.0363 -15.8729 -15.8729 17.7123 17.7123 19.5865 19.5865 21.4677 21.4677 22.1282 22.1282 22.5645 22.5645 23.5055 23.5055 23.8692 23.8692 24.5220 24.5220 26.1094 26.1094 26.5864 26.5864 27.9951 27.9951 29.2772 29.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.1055 ( 1292 PWs) bands (ev): -60.1069 -60.1069 -60.0357 -60.0357 -28.5286 -28.5286 -28.3489 -28.3489 -16.6571 -16.6571 -16.2506 -16.2506 -16.1977 -16.1977 -15.8611 -15.8611 17.9919 17.9919 19.9100 19.9100 21.2038 21.2038 21.9626 21.9626 22.7803 22.7803 23.6053 23.6053 24.2998 24.2998 25.7625 25.7625 26.2067 26.2067 26.3770 26.3770 28.6604 28.6604 32.2774 32.2774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2482 0.2482 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.2111 ( 1297 PWs) bands (ev): -60.0920 -60.0920 -60.0508 -60.0508 -28.4910 -28.4910 -28.3873 -28.3873 -16.5811 -16.5811 -16.3438 -16.3438 -16.1238 -16.1238 -15.9213 -15.9213 18.4653 18.4653 19.9824 19.9824 20.8635 20.8635 21.9210 21.9210 22.7196 22.7196 23.7177 23.7177 24.1959 24.1959 25.3938 25.3938 26.5739 26.5739 26.9826 26.9826 28.1166 28.1166 30.1508 30.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.1055 ( 1304 PWs) bands (ev): -60.0825 -60.0825 -60.0303 -60.0303 -28.5429 -28.5429 -28.4150 -28.4150 -16.6632 -16.6632 -16.4410 -16.4410 -16.2791 -16.2791 -15.9248 -15.9248 18.6481 18.6481 19.5702 19.5702 20.7571 20.7571 21.8041 21.8041 23.0515 23.0515 23.8702 23.8702 24.5821 24.5821 27.1087 27.1087 27.3770 27.3770 27.7071 27.7071 28.8779 28.8779 33.1009 33.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.2111 ( 1305 PWs) bands (ev): -60.0715 -60.0715 -60.0414 -60.0414 -28.5166 -28.5166 -28.4428 -28.4428 -16.6503 -16.6503 -16.5208 -16.5208 -16.1666 -16.1666 -15.9658 -15.9658 18.6443 18.6443 19.6199 19.6199 20.7466 20.7466 21.5730 21.5730 23.5880 23.5880 24.1666 24.1666 25.0091 25.0091 26.2651 26.2651 27.5608 27.5608 27.7298 27.7298 28.4970 28.4970 30.7415 30.7415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.1055 ( 1308 PWs) bands (ev): -60.0656 -60.0656 -60.0294 -60.0294 -28.5455 -28.5455 -28.4605 -28.4605 -16.6595 -16.6595 -16.5798 -16.5798 -16.2974 -16.2974 -15.9696 -15.9696 18.7365 18.7365 19.2357 19.2357 20.6738 20.6738 21.7627 21.7627 22.9406 22.9406 24.3560 24.3560 25.2449 25.2449 27.9975 27.9975 28.4017 28.4017 28.8711 28.8711 29.7449 29.7449 32.3594 32.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.2111 ( 1300 PWs) bands (ev): -60.0579 -60.0579 -60.0371 -60.0371 -28.5285 -28.5285 -28.4794 -28.4794 -16.6904 -16.6904 -16.6361 -16.6361 -16.1752 -16.1752 -15.9953 -15.9953 18.5361 18.5361 19.3386 19.3386 20.7297 20.7297 21.3113 21.3113 23.7168 23.7168 24.6672 24.6672 26.4221 26.4221 26.7385 26.7385 28.4076 28.4076 28.5934 28.5934 29.1607 29.1607 30.9153 30.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909 0.2624-0.1055 ( 1297 PWs) bands (ev): -60.1159 -60.1159 -60.0384 -60.0384 -28.5215 -28.5215 -28.3248 -28.3248 -16.6553 -16.6553 -16.1964 -16.1964 -16.1332 -16.1332 -15.8470 -15.8470 17.6662 17.6662 20.0880 20.0880 21.4770 21.4770 21.6966 21.6966 22.8400 22.8400 23.5906 23.5906 24.1825 24.1825 25.2363 25.2363 25.8807 25.8807 26.2633 26.2633 28.5118 28.5118 31.8999 31.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 k =-0.0909 0.2624-0.2111 ( 1299 PWs) bands (ev): -60.0996 -60.0996 -60.0548 -60.0548 -28.4802 -28.4802 -28.3666 -28.3666 -16.5571 -16.5571 -16.2680 -16.2680 -16.1046 -16.1046 -15.9089 -15.9089 18.3206 18.3206 20.1797 20.1797 20.9352 20.9352 21.8678 21.8678 22.4642 22.4642 23.4045 23.4045 24.0752 24.0752 25.0067 25.0067 26.4611 26.4611 26.8710 26.8710 28.0403 28.0403 29.9490 29.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909 0.3674-0.1055 ( 1295 PWs) bands (ev): -60.0913 -60.0913 -60.0318 -60.0318 -28.5388 -28.5388 -28.3909 -28.3909 -16.6525 -16.6525 -16.3622 -16.3622 -16.2626 -16.2626 -15.9168 -15.9168 18.6426 18.6426 20.0413 20.0413 20.7754 20.7754 21.7813 21.7813 22.7997 22.7997 23.5741 23.5741 24.1855 24.1855 26.1435 26.1435 27.0913 27.0913 27.4447 27.4447 28.7816 28.7816 33.0378 33.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.0909 0.3674-0.2111 ( 1292 PWs) bands (ev): -60.0787 -60.0787 -60.0444 -60.0444 -28.5082 -28.5082 -28.4228 -28.4228 -16.6215 -16.6215 -16.4399 -16.4399 -16.1717 -16.1717 -15.9592 -15.9592 18.8398 18.8398 20.0407 20.0407 20.7297 20.7297 21.8796 21.8796 22.8419 22.8419 23.6127 23.6127 24.2824 24.2824 25.8018 25.8018 27.2597 27.2597 27.6095 27.6095 28.5076 28.5076 30.7112 30.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.0909 0.4724-0.1055 ( 1302 PWs) bands (ev): -60.0700 -60.0700 -60.0293 -60.0293 -28.5459 -28.5459 -28.4480 -28.4480 -16.6574 -16.6574 -16.5179 -16.5179 -16.3083 -16.3083 -15.9802 -15.9802 18.9423 18.9423 19.6345 19.6345 20.7021 20.7021 21.6913 21.6913 22.8425 22.8425 24.1678 24.1678 24.5553 24.5553 27.3429 27.3429 28.1144 28.1144 28.3590 28.3590 29.6270 29.6270 33.3311 33.3311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.0909 0.4724-0.2111 ( 1299 PWs) bands (ev): -60.0614 -60.0614 -60.0379 -60.0379 -28.5261 -28.5261 -28.4696 -28.4696 -16.6851 -16.6851 -16.5737 -16.5737 -16.1960 -16.1960 -16.0010 -16.0010 18.7988 18.7988 19.7104 19.7104 20.7206 20.7206 21.6030 21.6030 23.1206 23.1206 24.5020 24.5020 25.1337 25.1337 26.3599 26.3599 27.7800 27.7800 28.7803 28.7803 29.3854 29.3854 31.2698 31.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5361 0.5361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1818 0.4199-0.1055 ( 1308 PWs) bands (ev): -60.0725 -60.0725 -60.0294 -60.0294 -28.5459 -28.5459 -28.4403 -28.4403 -16.6404 -16.6404 -16.4648 -16.4648 -16.3248 -16.3248 -16.0132 -16.0132 19.4763 19.4763 20.3124 20.3124 20.5666 20.5666 21.4851 21.4851 22.7255 22.7255 23.4470 23.4470 24.0997 24.0997 26.4565 26.4565 27.8263 27.8263 28.3952 28.3952 29.7950 29.7950 34.0553 34.0553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1818 0.4199-0.2111 ( 1302 PWs) bands (ev): -60.0634 -60.0634 -60.0385 -60.0385 -28.5245 -28.5245 -28.4634 -28.4634 -16.6752 -16.6752 -16.5043 -16.5043 -16.2383 -16.2383 -16.0182 -16.0182 19.4039 19.4039 20.1035 20.1035 20.9337 20.9337 22.0285 22.0285 22.5551 22.5551 23.1993 23.1993 24.2071 24.2071 25.9284 25.9284 27.4845 27.4845 28.9082 28.9082 29.8894 29.8894 31.6908 31.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1818 0.5249-0.1055 ( 1304 PWs) bands (ev): -60.0565 -60.0565 -60.0304 -60.0304 -28.5439 -28.5439 -28.4821 -28.4821 -16.6488 -16.6488 -16.5401 -16.5401 -16.3461 -16.3461 -16.0784 -16.0784 19.4165 19.4165 20.1996 20.1996 20.7364 20.7364 21.5608 21.5608 22.5619 22.5619 23.7973 23.7973 24.6674 24.6674 27.4375 27.4375 27.8713 27.8713 28.7802 28.7802 31.0485 31.0485 32.6749 32.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1818 0.5249-0.2111 ( 1309 PWs) bands (ev): -60.0510 -60.0510 -60.0359 -60.0359 -28.5320 -28.5320 -28.4962 -28.4962 -16.7247 -16.7247 -16.5639 -16.5639 -16.2590 -16.2590 -16.0551 -16.0551 19.2824 19.2824 20.2860 20.2860 20.7869 20.7869 21.9384 21.9384 22.2195 22.2195 23.9884 23.9884 24.9488 24.9488 26.2198 26.2198 27.8096 27.8096 28.9255 28.9255 31.2945 31.2945 32.4269 32.4269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 26.3619 ev ! total energy = -399.64898705 Ry Harris-Foulkes estimate = -399.64898705 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -43.24356421 Ry hartree contribution = 44.78829526 Ry xc contribution = -76.50519696 Ry ewald contribution = -324.68845111 Ry smearing contrib. (-TS) = -0.00007001 Ry convergence has been achieved in 6 iterations Writing output data file Os.save init_run : 0.95s CPU 5.82s WALL ( 1 calls) electrons : 22.62s CPU 23.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 0.94s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 18.94s CPU 19.53s WALL ( 7 calls) sum_band : 3.52s CPU 3.59s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.16s CPU 0.16s WALL ( 7 calls) mix_rho : 0.01s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1260 calls) cegterg : 18.56s CPU 18.91s WALL ( 588 calls) Called by sum_band: sum_band:bec : 1.15s CPU 1.18s WALL ( 588 calls) addusdens : 0.04s CPU 0.04s WALL ( 7 calls) Called by *egterg: h_psi : 11.66s CPU 12.07s WALL ( 1921 calls) s_psi : 0.51s CPU 0.51s WALL ( 1921 calls) g_psi : 0.00s CPU 0.02s WALL ( 1249 calls) cdiaghg : 5.81s CPU 5.85s WALL ( 1753 calls) cegterg:over : 0.43s CPU 0.44s WALL ( 1249 calls) cegterg:upda : 0.26s CPU 0.28s WALL ( 1249 calls) cegterg:last : 0.18s CPU 0.16s WALL ( 588 calls) cdiaghg:chol : 0.27s CPU 0.31s WALL ( 1753 calls) cdiaghg:inve : 0.11s CPU 0.13s WALL ( 1753 calls) cdiaghg:para : 0.30s CPU 0.36s WALL ( 3506 calls) Called by h_psi: h_psi:vloc : 10.48s CPU 10.81s WALL ( 1921 calls) h_psi:vnl : 1.17s CPU 1.25s WALL ( 1921 calls) add_vuspsi : 0.62s CPU 0.70s WALL ( 1921 calls) General routines calbec : 0.70s CPU 0.73s WALL ( 2509 calls) fft : 0.02s CPU 0.02s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 11.94s CPU 12.29s WALL ( 290148 calls) interpolate : 0.01s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 5.14s CPU 5.52s WALL ( 290415 calls) PWSCF : 26.30s CPU 34.10s WALL This run was terminated on: 21: 3: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=