Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:12: 3 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 7 2 426 141 28 Max 15 8 3 431 158 33 Sum 511 253 85 15375 5383 1039 bravais-lattice index = 14 lattice parameter (alat) = 4.7621 a.u. unit-cell volume = 152.9063 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 4.762109 celldm(2)= 1.000000 celldm(3)= 1.634921 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 1.634921 ) 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 0.611650 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 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 0.1019417), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2038835), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3058252), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1019417), wk = 0.0082645 k( 7) = ( 0.0000000 0.1049728 0.2038835), wk = 0.0082645 k( 8) = ( 0.0000000 0.1049728 -0.3058252), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1019417), wk = 0.0082645 k( 11) = ( 0.0000000 0.2099456 0.2038835), wk = 0.0082645 k( 12) = ( 0.0000000 0.2099456 -0.3058252), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1019417), wk = 0.0082645 k( 15) = ( 0.0000000 0.3149183 0.2038835), wk = 0.0082645 k( 16) = ( 0.0000000 0.3149183 -0.3058252), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1019417), wk = 0.0082645 k( 19) = ( 0.0000000 0.4198911 0.2038835), wk = 0.0082645 k( 20) = ( 0.0000000 0.4198911 -0.3058252), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1019417), wk = 0.0082645 k( 23) = ( 0.0000000 0.5248639 0.2038835), wk = 0.0082645 k( 24) = ( 0.0000000 0.5248639 -0.3058252), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1019417), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2038835), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3058252), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1019417), wk = 0.0165289 k( 31) = ( 0.0909091 0.2624319 0.2038835), wk = 0.0165289 k( 32) = ( 0.0909091 0.2624319 -0.3058252), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1019417), wk = 0.0165289 k( 35) = ( 0.0909091 0.3674047 0.2038835), wk = 0.0165289 k( 36) = ( 0.0909091 0.3674047 -0.3058252), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1019417), wk = 0.0165289 k( 39) = ( 0.0909091 0.4723775 0.2038835), wk = 0.0165289 k( 40) = ( 0.0909091 0.4723775 -0.3058252), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1019417), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2038835), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3058252), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1019417), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2038835), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3058252), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1019417), wk = 0.0165289 k( 51) = ( 0.1818182 0.4198911 0.2038835), wk = 0.0165289 k( 52) = ( 0.1818182 0.4198911 -0.3058252), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1019417), wk = 0.0165289 k( 55) = ( 0.1818182 0.5248639 0.2038835), wk = 0.0165289 k( 56) = ( 0.1818182 0.5248639 -0.3058252), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1019417), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2038835), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3058252), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1019417), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2038835), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3058252), wk = 0.0082645 k( 65) = ( 0.0000000 0.1049728 -0.1019417), wk = 0.0082645 k( 66) = ( 0.0000000 0.1049728 -0.2038835), wk = 0.0082645 k( 67) = ( 0.0000000 0.2099456 -0.1019417), wk = 0.0082645 k( 68) = ( 0.0000000 0.2099456 -0.2038835), wk = 0.0082645 k( 69) = ( 0.0000000 0.3149183 -0.1019417), wk = 0.0082645 k( 70) = ( 0.0000000 0.3149183 -0.2038835), wk = 0.0082645 k( 71) = ( 0.0000000 0.4198911 -0.1019417), wk = 0.0082645 k( 72) = ( 0.0000000 0.4198911 -0.2038835), wk = 0.0082645 k( 73) = ( 0.0000000 0.5248639 -0.1019417), wk = 0.0082645 k( 74) = ( 0.0000000 0.5248639 -0.2038835), wk = 0.0082645 k( 75) = ( -0.0909091 0.2624319 -0.1019417), wk = 0.0165289 k( 76) = ( -0.0909091 0.2624319 -0.2038835), wk = 0.0165289 k( 77) = ( -0.0909091 0.3674047 -0.1019417), wk = 0.0165289 k( 78) = ( -0.0909091 0.3674047 -0.2038835), wk = 0.0165289 k( 79) = ( -0.0909091 0.4723775 -0.1019417), wk = 0.0165289 k( 80) = ( -0.0909091 0.4723775 -0.2038835), wk = 0.0165289 k( 81) = ( -0.1818182 0.4198911 -0.1019417), wk = 0.0165289 k( 82) = ( -0.1818182 0.4198911 -0.2038835), wk = 0.0165289 k( 83) = ( -0.1818182 0.5248639 -0.1019417), wk = 0.0165289 k( 84) = ( -0.1818182 0.5248639 -0.2038835), 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: 15375 G-vectors FFT dimensions: ( 27, 27, 45) Smooth grid: 5383 G-vectors FFT dimensions: ( 20, 20, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 40, 24) NL pseudopotentials 0.02 Mb ( 20, 56) Each V/rho on FFT grid 0.02 Mb ( 1458) Each G-vector array 0.00 Mb ( 428) G-vector shells 0.00 Mb ( 221) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 40, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.18 Mb ( 1458, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 15.99983, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 1.3 secs per-process dynamical memory: 6.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 3.5 secs total energy = -49.64505729 Ry Harris-Foulkes estimate = -49.75136019 Ry estimated scf accuracy < 0.23683292 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 1.1 total cpu time spent up to now is 4.8 secs total energy = -49.66224674 Ry Harris-Foulkes estimate = -49.66260325 Ry estimated scf accuracy < 0.00466170 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 4.2 total cpu time spent up to now is 7.5 secs total energy = -49.66278469 Ry Harris-Foulkes estimate = -49.66275249 Ry estimated scf accuracy < 0.00014487 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-07, avg # of iterations = 2.4 total cpu time spent up to now is 9.2 secs total energy = -49.66279440 Ry Harris-Foulkes estimate = -49.66279431 Ry estimated scf accuracy < 0.00000041 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 11.1 secs total energy = -49.66279470 Ry Harris-Foulkes estimate = -49.66279466 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 12.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 687 PWs) bands (ev): -8.1425 -8.1425 -2.3082 -2.3082 -0.0591 -0.0591 10.3747 10.3747 10.3826 10.3826 13.1997 13.1997 13.6458 13.6458 13.6551 13.6551 18.4385 18.4385 18.4462 18.4462 19.4755 19.4755 21.3680 21.3680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1019 ( 670 PWs) bands (ev): -7.9499 -7.9499 -3.5216 -3.5216 1.4767 1.4767 10.5290 10.5290 10.5369 10.5369 12.0871 12.0871 13.2956 13.2956 13.3047 13.3047 18.8154 18.8154 18.8232 18.8232 19.9492 19.9492 21.3527 21.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2039 ( 670 PWs) bands (ev): -7.3741 -7.3741 -5.1152 -5.1152 4.0142 4.0142 9.6431 9.6431 10.9773 10.9773 10.9854 10.9854 12.5136 12.5136 12.5223 12.5223 19.7113 19.7113 19.7193 19.7193 20.6608 20.6608 21.2846 21.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3058 ( 664 PWs) bands (ev): -6.4229 -6.4229 -6.4225 -6.4225 6.8151 6.8151 6.8155 6.8155 11.6725 11.6725 11.6730 11.6730 11.6809 11.6809 11.6813 11.6813 20.8201 20.8201 20.8205 20.8205 20.8284 20.8285 20.8288 20.8289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 679 PWs) bands (ev): -7.9398 -7.9398 -2.1258 -2.1258 0.1277 0.1277 9.3808 9.3808 9.9700 9.9700 12.8144 12.8144 12.8698 12.8698 13.2884 13.2884 18.5733 18.5733 18.9786 18.9786 19.8264 19.8264 22.0158 22.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1019 ( 673 PWs) bands (ev): -7.7475 -7.7475 -3.3312 -3.3312 1.6491 1.6491 9.5399 9.5399 10.1276 10.1276 11.8476 11.8476 12.5239 12.5239 12.9405 12.9405 18.8190 18.8190 19.3636 19.3636 20.2644 20.2644 21.9809 21.9809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2039 ( 672 PWs) bands (ev): -7.1728 -7.1728 -4.9190 -4.9190 4.1602 4.1602 9.6104 9.6104 10.0271 10.0271 10.5856 10.5856 11.6516 11.6516 12.1520 12.1520 19.6176 19.6176 20.2893 20.2893 20.8888 20.8888 21.8203 21.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.3058 ( 668 PWs) bands (ev): -6.2235 -6.2235 -6.2231 -6.2231 6.9087 6.9087 6.9090 6.9090 10.7450 10.7450 10.7454 10.7454 11.2954 11.2954 11.2958 11.2958 20.6190 20.6190 20.6195 20.6195 21.4333 21.4333 21.4337 21.4337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 669 PWs) bands (ev): -7.3347 -7.3347 -1.5810 -1.5810 0.6695 0.6695 7.1259 7.1259 9.0738 9.0738 10.8994 10.8994 11.9854 11.9854 12.4722 12.4722 18.5670 18.5670 20.1292 20.1292 20.4984 20.4984 23.3925 23.3926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1019 ( 674 PWs) bands (ev): -7.1434 -7.1434 -2.7638 -2.7638 2.1448 2.1448 7.3008 7.3008 9.2366 9.2366 10.2950 10.2950 11.6319 11.6319 12.1258 12.1258 18.6216 18.6216 20.5568 20.5568 20.6324 20.6324 22.9025 22.9025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 675 PWs) bands (ev): -6.5718 -6.5718 -4.3342 -4.3342 4.5492 4.5492 7.8147 7.8147 9.0394 9.0394 9.7103 9.7103 10.2550 10.2550 11.3254 11.3254 19.1599 19.1599 20.7110 20.7110 21.5995 21.5995 22.4829 22.4829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.3058 ( 670 PWs) bands (ev): -5.6284 -5.6284 -5.6281 -5.6281 7.0203 7.0203 7.0206 7.0206 8.7955 8.7955 8.7960 8.7960 10.4441 10.4441 10.4445 10.4445 20.0537 20.0537 20.0542 20.0542 22.8757 22.8759 22.8761 22.8773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 682 PWs) bands (ev): -6.3380 -6.3380 -0.6822 -0.6822 1.4581 1.4581 4.5908 4.5908 8.1552 8.1552 8.6228 8.6228 10.6899 10.6899 11.6153 11.6153 18.3662 18.3662 21.1400 21.1400 21.1821 21.1821 23.5271 23.5271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1019 ( 671 PWs) bands (ev): -6.1484 -6.1484 -1.8341 -1.8341 2.7885 2.7885 4.8592 4.8592 7.9805 7.9805 8.3220 8.3220 10.7723 10.7723 11.2683 11.2683 18.3897 18.3897 20.8360 20.8360 21.6494 21.6494 22.5260 22.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 676 PWs) bands (ev): -5.5826 -5.5826 -3.3745 -3.3745 4.4868 4.4868 5.9254 5.9254 6.8916 6.8916 8.8073 8.8073 10.0089 10.0089 10.4576 10.4576 18.7050 18.7050 20.3545 20.3545 22.0772 22.0772 22.9078 22.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.3058 ( 678 PWs) bands (ev): -4.6502 -4.6502 -4.6499 -4.6499 5.6069 5.6069 5.6071 5.6071 8.1558 8.1558 8.1560 8.1560 9.5580 9.5580 9.5584 9.5584 19.5091 19.5091 19.5095 19.5095 23.0289 23.0289 23.0290 23.0290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 678 PWs) bands (ev): -4.9801 -4.9801 0.5500 0.5500 1.3046 1.3046 3.3053 3.3053 6.3492 6.3492 7.4605 7.4605 9.1784 9.1784 10.9587 10.9587 18.1194 18.1194 21.6676 21.6676 21.7701 21.7701 22.5424 22.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1019 ( 677 PWs) bands (ev): -4.7937 -4.7937 -0.5958 -0.5958 1.7511 1.7511 4.3710 4.3710 5.6999 5.6999 7.6296 7.6296 9.6304 9.6304 10.6100 10.6100 18.2177 18.2177 21.1473 21.1473 21.6433 21.6433 22.2537 22.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 674 PWs) bands (ev): -4.2378 -4.2378 -2.0811 -2.0811 2.3523 2.3523 4.3233 4.3233 6.5835 6.5835 8.1212 8.1212 9.7437 9.7437 9.7925 9.7925 18.5165 18.5165 20.2443 20.2444 20.9624 20.9624 23.7337 23.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.3058 ( 682 PWs) bands (ev): -3.3243 -3.3243 -3.3239 -3.3239 3.2214 3.2214 3.2217 3.2217 8.5592 8.5592 8.5594 8.5594 8.8819 8.8819 8.8823 8.8823 19.2397 19.2397 19.2401 19.2401 21.8633 21.8633 21.8633 21.8633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 680 PWs) bands (ev): -3.4182 -3.4182 -0.6301 -0.6301 2.0102 2.0102 4.1092 4.1092 4.3370 4.3370 7.0938 7.0938 7.8806 7.8806 10.6101 10.6101 17.9509 17.9509 21.8377 21.8377 21.9223 21.9223 22.1108 22.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1019 ( 680 PWs) bands (ev): -3.2381 -3.2381 -0.4926 -0.4926 1.0116 1.0116 3.5536 3.5536 5.4084 5.4084 7.2638 7.2638 8.5431 8.5431 10.2602 10.2602 18.1108 18.1108 21.0118 21.0118 21.5971 21.5971 22.4630 22.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 684 PWs) bands (ev): -2.7024 -2.7024 -0.7369 -0.7369 0.3591 0.3591 2.2839 2.2839 7.3206 7.3206 7.7584 7.7584 9.3106 9.3106 9.4390 9.4390 18.5700 18.5700 20.1052 20.1052 20.4754 20.4754 22.7569 22.7569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.3058 ( 678 PWs) bands (ev): -1.8316 -1.8316 -1.8313 -1.8313 1.1320 1.1320 1.1323 1.1323 8.5237 8.5237 8.5241 8.5241 8.8834 8.8834 8.8836 8.8836 19.3367 19.3367 19.3373 19.3373 20.7343 20.7343 20.7344 20.7344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 673 PWs) bands (ev): -7.5359 -7.5359 -1.7622 -1.7622 0.4927 0.4927 7.9524 7.9524 9.0927 9.0927 11.5820 11.5820 12.3035 12.3035 12.5605 12.5605 19.0971 19.0971 19.3662 19.3662 20.3652 20.3652 22.9951 22.9951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1019 ( 671 PWs) bands (ev): -7.3442 -7.3442 -2.9522 -2.9522 1.9844 1.9844 8.1220 8.1220 9.2472 9.2472 10.9623 10.9623 11.8639 11.8639 12.2049 12.2049 19.1736 19.1736 19.7375 19.7375 20.6934 20.6934 22.8848 22.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 671 PWs) bands (ev): -6.7716 -6.7716 -4.5285 -4.5285 4.4316 4.4316 8.6241 8.6241 9.2874 9.2874 9.8671 9.8671 10.5954 10.5954 11.3918 11.3918 19.8603 19.8603 20.5645 20.5645 21.1820 21.1820 22.1666 22.1666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1575-0.3058 ( 670 PWs) bands (ev): -5.8262 -5.8262 -5.8259 -5.8259 7.0360 7.0360 7.0363 7.0363 9.4446 9.4446 9.4453 9.4453 10.5082 10.5082 10.5090 10.5090 20.9870 20.9870 20.9874 20.9874 21.2552 21.2552 21.2561 21.2561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 675 PWs) bands (ev): -6.7345 -6.7345 -1.0403 -1.0403 1.1726 1.1726 5.7791 5.7791 7.9024 7.9024 9.6836 9.6836 11.2848 11.2848 11.5271 11.5271 19.1748 19.1748 20.3846 20.3846 21.1448 21.1448 23.6239 23.6239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1019 ( 671 PWs) bands (ev): -6.5443 -6.5443 -2.2030 -2.2030 2.5882 2.5882 5.9826 5.9826 8.0535 8.0535 9.0739 9.0739 11.1119 11.1119 11.2493 11.2493 19.2221 19.2221 20.6540 20.6540 21.1862 21.1862 23.1704 23.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 676 PWs) bands (ev): -5.9760 -5.9760 -3.7557 -3.7557 4.7775 4.7775 6.6530 6.6530 7.8364 7.8364 8.6242 8.6242 10.1150 10.1150 10.3573 10.3573 19.6422 19.6422 21.0337 21.0337 21.7452 21.7452 22.5796 22.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.3058 ( 674 PWs) bands (ev): -5.0391 -5.0391 -5.0387 -5.0387 6.5463 6.5463 6.5465 6.5465 8.1830 8.1830 8.1836 8.1836 9.4266 9.4266 9.4278 9.4278 20.5328 20.5328 20.5336 20.5336 22.3807 22.3807 22.3811 22.3811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 671 PWs) bands (ev): -5.5538 -5.5538 0.0269 0.0269 1.8034 1.8034 3.6583 3.6583 6.9756 6.9756 7.5029 7.5029 9.9129 9.9129 10.6704 10.6704 19.0200 19.0200 20.7918 20.7918 21.9475 21.9475 23.5419 23.5419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1019 ( 674 PWs) bands (ev): -5.3660 -5.3660 -1.1105 -1.1105 2.6984 2.6984 4.3171 4.3171 6.7887 6.7887 7.1983 7.1983 10.1174 10.1174 10.3970 10.3970 19.0995 19.0995 21.3123 21.3123 21.3636 21.3636 22.8349 22.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 680 PWs) bands (ev): -4.8055 -4.8055 -2.6241 -2.6241 3.5412 3.5412 5.4596 5.4596 6.3575 6.3575 7.6838 7.6838 9.3718 9.3718 10.0345 10.0345 19.3565 19.3565 20.8264 20.8264 21.9067 21.9067 22.8983 22.8983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.3058 ( 682 PWs) bands (ev): -3.8830 -3.8830 -3.8827 -3.8827 4.4413 4.4413 4.4417 4.4417 8.1255 8.1255 8.1268 8.1268 8.7774 8.7774 8.7795 8.7795 20.1040 20.1040 20.1044 20.1044 22.5382 22.5382 22.5390 22.5390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 683 PWs) bands (ev): -4.0548 -4.0548 0.4157 0.4157 1.3975 1.3975 3.8044 3.8044 5.3725 5.3725 6.4349 6.4349 8.4426 8.4426 10.1274 10.1274 18.9557 18.9557 20.2214 20.2214 22.6144 22.6144 23.7339 23.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1019 ( 681 PWs) bands (ev): -3.8712 -3.8712 0.0892 0.0892 0.9175 0.9175 4.4587 4.4587 5.1670 5.1670 6.6383 6.6383 8.9893 8.9893 9.7940 9.7940 19.0871 19.0871 20.5702 20.5702 21.9624 21.9624 22.9552 22.9552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 679 PWs) bands (ev): -3.3245 -3.3245 -1.2251 -1.2251 1.3302 1.3302 3.3127 3.3127 6.7862 6.7862 7.3854 7.3854 8.7754 8.7754 9.6785 9.6785 19.3800 19.3800 20.6710 20.6710 21.0774 21.0774 23.1826 23.1826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.3058 ( 682 PWs) bands (ev): -2.4292 -2.4292 -2.4289 -2.4289 2.1805 2.1805 2.1809 2.1809 7.7668 7.7668 7.7676 7.7676 8.9704 8.9704 8.9720 8.9720 20.0321 20.0321 20.0326 20.0326 21.4604 21.4604 21.4612 21.4612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 680 PWs) bands (ev): -2.8394 -2.8394 -1.0342 -1.0342 2.5862 2.5862 3.9174 3.9174 4.3801 4.3801 6.3214 6.3214 7.5998 7.5998 9.9426 9.9426 18.9895 18.9895 19.8557 19.8557 22.8818 22.8818 23.8399 23.8399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1019 ( 675 PWs) bands (ev): -2.6634 -2.6634 -0.8687 -0.8687 1.5135 1.5135 3.1910 3.1910 5.5658 5.5658 6.5814 6.5814 8.2664 8.2664 9.5977 9.5977 19.1468 19.1468 20.1448 20.1448 22.3301 22.3301 23.0504 23.0504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 683 PWs) bands (ev): -2.1413 -2.1413 -0.5602 -0.5602 0.3187 0.3187 1.9108 1.9108 6.7374 6.7374 7.7737 7.7737 8.4951 8.4951 9.3992 9.3992 19.6108 19.6108 20.1001 20.1001 21.3037 21.3037 22.5899 22.5899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.3058 ( 680 PWs) bands (ev): -1.3067 -1.3067 -1.3064 -1.3064 0.7686 0.7686 0.7689 0.7689 7.5958 7.5958 7.5964 7.5964 9.1229 9.1229 9.1244 9.1244 20.3480 20.3480 20.3490 20.3490 20.6319 20.6319 20.6321 20.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 663 PWs) bands (ev): -5.7475 -5.7475 -0.1494 -0.1494 1.8295 1.8295 4.3974 4.3974 6.1718 6.1718 8.2631 8.2631 10.1053 10.1053 10.2432 10.2432 19.5684 19.5684 21.0215 21.0215 22.1555 22.1555 23.3834 23.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1019 ( 675 PWs) bands (ev): -5.5593 -5.5593 -1.2875 -1.2875 2.9899 2.9899 4.8068 4.8068 6.3241 6.3241 7.5946 7.5946 9.7052 9.7052 10.5040 10.5040 20.1406 20.1406 20.7064 20.7064 22.0162 22.0162 23.3546 23.3546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 678 PWs) bands (ev): -4.9972 -4.9972 -2.8085 -2.8085 4.2209 4.2209 6.2409 6.2409 6.3130 6.3130 7.0019 7.0019 8.8169 8.8169 10.1095 10.1095 20.5215 20.5215 21.3132 21.3132 22.1721 22.1721 23.0335 23.0335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.3058 ( 680 PWs) bands (ev): -4.0721 -4.0721 -4.0717 -4.0717 5.2026 5.2026 5.2031 5.2031 7.6140 7.6140 7.6148 7.6148 8.6190 8.6190 8.6211 8.6211 21.3380 21.3380 21.3410 21.3410 22.4403 22.4403 22.4446 22.4446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 669 PWs) bands (ev): -4.4068 -4.4068 1.0665 1.0665 1.4416 1.4416 3.8479 3.8479 5.0624 5.0624 6.5087 6.5087 8.9271 8.9271 9.0611 9.0611 18.8251 18.8251 21.6597 21.6597 23.2222 23.2222 24.1474 24.1474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1019 ( 676 PWs) bands (ev): -4.2218 -4.2218 -0.0876 -0.0876 1.9112 1.9112 4.7592 4.7592 5.3577 5.3577 5.8120 5.8120 8.6076 8.6076 9.5202 9.5202 19.4827 19.4827 21.6187 21.6187 22.4048 22.4048 24.0442 24.0442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 682 PWs) bands (ev): -3.6706 -3.6706 -1.5399 -1.5399 2.4939 2.4939 4.4277 4.4277 5.7341 5.7341 6.8904 6.8904 7.7981 7.7981 9.8600 9.8600 20.5067 20.5067 21.3573 21.3573 22.4913 22.4913 23.5964 23.5964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.3058 ( 686 PWs) bands (ev): -2.7661 -2.7661 -2.7658 -2.7658 3.3440 3.3440 3.3446 3.3446 6.5321 6.5321 6.5324 6.5324 8.9596 8.9596 8.9611 8.9611 21.0746 21.0746 21.0756 21.0756 23.0052 23.0052 23.0084 23.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 677 PWs) bands (ev): -2.8629 -2.8629 -0.2971 -0.2971 2.4997 2.4997 4.0989 4.0989 4.6970 4.6970 5.1719 5.1719 7.6625 7.6625 8.5815 8.5815 18.2868 18.2868 21.5330 21.5330 24.1233 24.1233 25.2582 25.2582 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 1.0000 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 0.1019 ( 684 PWs) bands (ev): -2.6846 -2.6846 -0.1655 -0.1655 1.5422 1.5422 3.8647 3.8647 4.5850 4.5850 6.1091 6.1091 7.9366 7.9366 8.6156 8.6156 18.9778 18.9778 21.6614 21.6614 23.0159 23.0159 24.6257 24.6257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 685 PWs) bands (ev): -2.1553 -2.1553 -0.2870 -0.2870 0.7862 0.7862 2.6041 2.6041 5.1651 5.1651 7.0037 7.0037 7.9158 7.9158 9.4334 9.4334 20.2593 20.2593 21.8952 21.8952 22.0515 22.0515 23.0278 23.0278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.3058 ( 684 PWs) bands (ev): -1.3020 -1.3020 -1.3016 -1.3016 1.4776 1.4776 1.4782 1.4782 6.0086 6.0086 6.0089 6.0089 9.2486 9.2486 9.2502 9.2502 20.9350 20.9350 20.9353 20.9353 22.5395 22.5395 22.5417 22.5417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 681 PWs) bands (ev): -2.9634 -2.9634 0.4144 0.4144 2.3833 2.3833 3.3843 3.3843 4.9338 4.9338 5.4695 5.4695 7.6413 7.6413 7.7747 7.7747 17.6832 17.6832 24.1433 24.1433 24.4621 24.4621 24.5876 24.5876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1019 ( 684 PWs) bands (ev): -2.7836 -2.7836 0.4420 0.4420 1.5974 1.5974 3.5550 3.5550 4.6472 4.6472 5.9938 5.9938 7.2299 7.2299 8.5756 8.5756 18.4943 18.4943 23.0477 23.0477 24.4283 24.4283 24.6004 24.6004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 682 PWs) bands (ev): -2.2498 -2.2498 -0.2725 -0.2725 1.4336 1.4336 3.2715 3.2715 4.1914 4.1914 6.0691 6.0691 7.9329 7.9329 9.4840 9.4840 20.4534 20.4534 21.4770 21.4770 23.2205 23.2205 24.5382 24.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.3058 ( 684 PWs) bands (ev): -1.3845 -1.3845 -1.3842 -1.3842 2.1899 2.1899 2.1909 2.1909 5.0262 5.0262 5.0269 5.0269 9.2842 9.2842 9.2858 9.2858 21.2235 21.2235 21.2237 21.2237 23.5730 23.5730 23.5775 23.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 683 PWs) bands (ev): -1.7231 -1.7231 -0.6990 -0.6990 2.8209 2.8209 3.5520 3.5520 4.3991 4.3991 5.7914 5.7914 6.8941 6.8941 7.1345 7.1345 17.2389 17.2389 24.4579 24.4579 25.2727 25.2727 26.0338 26.0338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1019 ( 693 PWs) bands (ev): -1.5525 -1.5525 -0.5414 -0.5414 2.5558 2.5558 3.0737 3.0737 3.5434 3.5434 6.6102 6.6102 6.8701 6.8701 7.8545 7.8545 18.0813 18.0813 23.8770 23.8770 24.5354 24.5354 24.8140 24.8140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 686 PWs) bands (ev): -1.0541 -1.0541 -0.1499 -0.1499 1.3435 1.3435 2.2398 2.2398 3.6052 3.6052 5.5770 5.5770 8.4645 8.4645 9.0904 9.0904 20.1600 20.1600 22.0834 22.0834 22.5653 22.5653 24.6971 24.6971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.3058 ( 670 PWs) bands (ev): -0.3251 -0.3251 -0.3246 -0.3246 1.2147 1.2147 1.2161 1.2161 4.4845 4.4845 4.4854 4.4854 9.4172 9.4172 9.4188 9.4188 21.3015 21.3015 21.3018 21.3018 23.1499 23.1499 23.1545 23.1545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.1019 ( 673 PWs) bands (ev): -7.7475 -7.7475 -3.3312 -3.3312 1.6491 1.6491 9.5399 9.5399 10.1276 10.1276 11.8475 11.8475 12.5239 12.5239 12.9405 12.9405 18.8189 18.8189 19.3636 19.3636 20.2645 20.2645 21.9808 21.9808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.2039 ( 672 PWs) bands (ev): -7.1728 -7.1728 -4.9190 -4.9190 4.1602 4.1602 9.6104 9.6104 10.0271 10.0271 10.5856 10.5856 11.6516 11.6516 12.1520 12.1520 19.6175 19.6175 20.2893 20.2893 20.8889 20.8889 21.8206 21.8206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.1019 ( 674 PWs) bands (ev): -7.1434 -7.1434 -2.7638 -2.7638 2.1448 2.1448 7.3008 7.3008 9.2366 9.2366 10.2950 10.2950 11.6319 11.6319 12.1258 12.1258 18.6215 18.6215 20.5568 20.5568 20.6326 20.6326 22.9025 22.9025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.2039 ( 675 PWs) bands (ev): -6.5718 -6.5718 -4.3342 -4.3342 4.5492 4.5492 7.8147 7.8147 9.0393 9.0393 9.7103 9.7103 10.2551 10.2551 11.3254 11.3254 19.1598 19.1598 20.7112 20.7112 21.5995 21.5995 22.4831 22.4831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.1019 ( 671 PWs) bands (ev): -6.1484 -6.1484 -1.8341 -1.8341 2.7885 2.7885 4.8593 4.8593 7.9804 7.9804 8.3220 8.3220 10.7724 10.7724 11.2683 11.2683 18.3897 18.3897 20.8362 20.8362 21.6494 21.6494 22.5259 22.5259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.2039 ( 676 PWs) bands (ev): -5.5826 -5.5826 -3.3745 -3.3745 4.4868 4.4868 5.9256 5.9256 6.8913 6.8913 8.8072 8.8072 10.0090 10.0090 10.4576 10.4576 18.7049 18.7049 20.3547 20.3547 22.0771 22.0771 22.9078 22.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.1019 ( 677 PWs) bands (ev): -4.7937 -4.7937 -0.5958 -0.5958 1.7511 1.7511 4.3711 4.3711 5.6998 5.6998 7.6296 7.6296 9.6305 9.6305 10.6100 10.6100 18.2177 18.2177 21.1474 21.1474 21.6432 21.6432 22.2537 22.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.2039 ( 674 PWs) bands (ev): -4.2378 -4.2378 -2.0811 -2.0811 2.3523 2.3523 4.3234 4.3234 6.5833 6.5833 8.1212 8.1212 9.7438 9.7438 9.7925 9.7925 18.5164 18.5164 20.2445 20.2445 20.9623 20.9623 23.7338 23.7340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.1019 ( 680 PWs) bands (ev): -3.2381 -3.2381 -0.4926 -0.4926 1.0116 1.0116 3.5537 3.5537 5.4083 5.4083 7.2638 7.2638 8.5432 8.5432 10.2602 10.2602 18.1108 18.1108 21.0118 21.0118 21.5971 21.5971 22.4630 22.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.2039 ( 684 PWs) bands (ev): -2.7024 -2.7024 -0.7369 -0.7369 0.3591 0.3591 2.2839 2.2839 7.3206 7.3206 7.7584 7.7584 9.3106 9.3106 9.4390 9.4390 18.5700 18.5700 20.1051 20.1051 20.4755 20.4755 22.7569 22.7570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.1019 ( 671 PWs) bands (ev): -6.5443 -6.5443 -2.2030 -2.2030 2.5882 2.5882 5.9826 5.9826 8.0535 8.0535 9.0739 9.0739 11.1120 11.1120 11.2492 11.2492 19.2220 19.2220 20.6541 20.6541 21.1863 21.1863 23.1703 23.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.2039 ( 676 PWs) bands (ev): -5.9760 -5.9760 -3.7557 -3.7557 4.7775 4.7775 6.6531 6.6531 7.8362 7.8362 8.6242 8.6242 10.1151 10.1151 10.3572 10.3572 19.6420 19.6420 21.0340 21.0340 21.7451 21.7451 22.5795 22.5795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.1019 ( 674 PWs) bands (ev): -5.3660 -5.3660 -1.1105 -1.1105 2.6984 2.6984 4.3171 4.3171 6.7885 6.7885 7.1983 7.1983 10.1175 10.1175 10.3969 10.3969 19.0994 19.0994 21.3122 21.3122 21.3638 21.3638 22.8348 22.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.2039 ( 680 PWs) bands (ev): -4.8055 -4.8055 -2.6241 -2.6241 3.5411 3.5411 5.4598 5.4598 6.3572 6.3572 7.6838 7.6838 9.3719 9.3719 10.0345 10.0345 19.3564 19.3564 20.8268 20.8268 21.9065 21.9065 22.8983 22.8983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.1019 ( 681 PWs) bands (ev): -3.8712 -3.8712 0.0892 0.0892 0.9175 0.9175 4.4589 4.4589 5.1667 5.1667 6.6383 6.6383 8.9894 8.9894 9.7940 9.7940 19.0870 19.0870 20.5701 20.5701 21.9624 21.9624 22.9552 22.9552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.2039 ( 679 PWs) bands (ev): -3.3245 -3.3245 -1.2251 -1.2251 1.3302 1.3302 3.3127 3.3127 6.7862 6.7862 7.3853 7.3853 8.7755 8.7755 9.6785 9.6785 19.3800 19.3800 20.6711 20.6711 21.0773 21.0773 23.1826 23.1826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.1019 ( 676 PWs) bands (ev): -4.2218 -4.2218 -0.0876 -0.0876 1.9112 1.9112 4.7593 4.7593 5.3576 5.3576 5.8120 5.8120 8.6077 8.6077 9.5202 9.5202 19.4827 19.4827 21.6186 21.6186 22.4052 22.4052 24.0440 24.0440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.2039 ( 682 PWs) bands (ev): -3.6706 -3.6706 -1.5399 -1.5399 2.4939 2.4939 4.4277 4.4277 5.7341 5.7341 6.8903 6.8903 7.7982 7.7982 9.8600 9.8600 20.5066 20.5066 21.3575 21.3575 22.4914 22.4914 23.5963 23.5963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.1019 ( 684 PWs) bands (ev): -2.6846 -2.6846 -0.1655 -0.1655 1.5422 1.5422 3.8648 3.8648 4.5850 4.5850 6.1090 6.1090 7.9367 7.9367 8.6156 8.6156 18.9778 18.9778 21.6613 21.6613 23.0160 23.0160 24.6256 24.6256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.2039 ( 685 PWs) bands (ev): -2.1553 -2.1553 -0.2870 -0.2870 0.7862 0.7862 2.6041 2.6041 5.1651 5.1651 7.0036 7.0036 7.9158 7.9158 9.4334 9.4334 20.2593 20.2593 21.8952 21.8952 22.0515 22.0515 23.0278 23.0278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 15.3639 ev ! total energy = -49.66279470 Ry Harris-Foulkes estimate = -49.66279470 Ry estimated scf accuracy < 9.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 16.24185631 Ry hartree contribution = 3.95534087 Ry xc contribution = -18.76329948 Ry ewald contribution = -51.09669240 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file C.save init_run : 0.57s CPU 0.87s WALL ( 1 calls) electrons : 9.01s CPU 11.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.63s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.15s CPU 10.48s WALL ( 6 calls) sum_band : 0.83s CPU 0.89s WALL ( 6 calls) v_of_rho : 0.02s 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 : 0.01s CPU 0.01s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 1092 calls) cegterg : 7.97s CPU 8.27s WALL ( 504 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.13s WALL ( 504 calls) addusdens : 0.00s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 3.92s CPU 4.15s WALL ( 1884 calls) s_psi : 0.09s CPU 0.11s WALL ( 1884 calls) g_psi : 0.00s CPU 0.01s WALL ( 1296 calls) cdiaghg : 3.73s CPU 3.79s WALL ( 1800 calls) cegterg:over : 0.23s CPU 0.22s WALL ( 1296 calls) cegterg:upda : 0.14s CPU 0.15s WALL ( 1296 calls) cegterg:last : 0.08s CPU 0.07s WALL ( 504 calls) cdiaghg:chol : 0.22s CPU 0.20s WALL ( 1800 calls) cdiaghg:inve : 0.06s CPU 0.04s WALL ( 1800 calls) cdiaghg:para : 0.26s CPU 0.28s WALL ( 3600 calls) Called by h_psi: h_psi:vloc : 3.60s CPU 3.78s WALL ( 1884 calls) h_psi:vnl : 0.32s CPU 0.37s WALL ( 1884 calls) add_vuspsi : 0.11s CPU 0.15s WALL ( 1884 calls) General routines calbec : 0.25s CPU 0.28s WALL ( 2388 calls) fft : 0.02s CPU 0.02s WALL ( 201 calls) ffts : 0.00s CPU 0.00s WALL ( 52 calls) fftw : 3.95s CPU 4.17s WALL ( 160356 calls) interpolate : 0.01s CPU 0.01s WALL ( 52 calls) Parallel routines fft_scatter : 2.65s CPU 2.82s WALL ( 160609 calls) PWSCF : 11.00s CPU 21.20s WALL This run was terminated on: 17:12:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=