Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:52 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 15 11 3 457 289 47 Max 16 12 4 463 301 54 Sum 547 409 121 16539 10659 1809 bravais-lattice index = 14 lattice parameter (alat) = 5.2172 a.u. unit-cell volume = 198.5896 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 290.0000 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)= 5.217156 celldm(2)= 1.000000 celldm(3)= 1.614822 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 1.614822 ) 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 0.619263 ) PseudoPot. # 1 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 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 Re 15.00 186.20700 Re( 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 0.1032106), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2064211), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3096317), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1032106), wk = 0.0082645 k( 7) = ( 0.0000000 0.1049728 0.2064211), wk = 0.0082645 k( 8) = ( 0.0000000 0.1049728 -0.3096317), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1032106), wk = 0.0082645 k( 11) = ( 0.0000000 0.2099456 0.2064211), wk = 0.0082645 k( 12) = ( 0.0000000 0.2099456 -0.3096317), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1032106), wk = 0.0082645 k( 15) = ( 0.0000000 0.3149183 0.2064211), wk = 0.0082645 k( 16) = ( 0.0000000 0.3149183 -0.3096317), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1032106), wk = 0.0082645 k( 19) = ( 0.0000000 0.4198911 0.2064211), wk = 0.0082645 k( 20) = ( 0.0000000 0.4198911 -0.3096317), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1032106), wk = 0.0082645 k( 23) = ( 0.0000000 0.5248639 0.2064211), wk = 0.0082645 k( 24) = ( 0.0000000 0.5248639 -0.3096317), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1032106), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2064211), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3096317), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1032106), wk = 0.0165289 k( 31) = ( 0.0909091 0.2624319 0.2064211), wk = 0.0165289 k( 32) = ( 0.0909091 0.2624319 -0.3096317), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1032106), wk = 0.0165289 k( 35) = ( 0.0909091 0.3674047 0.2064211), wk = 0.0165289 k( 36) = ( 0.0909091 0.3674047 -0.3096317), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1032106), wk = 0.0165289 k( 39) = ( 0.0909091 0.4723775 0.2064211), wk = 0.0165289 k( 40) = ( 0.0909091 0.4723775 -0.3096317), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1032106), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2064211), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3096317), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1032106), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2064211), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3096317), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1032106), wk = 0.0165289 k( 51) = ( 0.1818182 0.4198911 0.2064211), wk = 0.0165289 k( 52) = ( 0.1818182 0.4198911 -0.3096317), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1032106), wk = 0.0165289 k( 55) = ( 0.1818182 0.5248639 0.2064211), wk = 0.0165289 k( 56) = ( 0.1818182 0.5248639 -0.3096317), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1032106), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2064211), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3096317), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1032106), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2064211), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3096317), wk = 0.0082645 k( 65) = ( 0.0000000 0.1049728 -0.1032106), wk = 0.0082645 k( 66) = ( 0.0000000 0.1049728 -0.2064211), wk = 0.0082645 k( 67) = ( 0.0000000 0.2099456 -0.1032106), wk = 0.0082645 k( 68) = ( 0.0000000 0.2099456 -0.2064211), wk = 0.0082645 k( 69) = ( 0.0000000 0.3149183 -0.1032106), wk = 0.0082645 k( 70) = ( 0.0000000 0.3149183 -0.2064211), wk = 0.0082645 k( 71) = ( 0.0000000 0.4198911 -0.1032106), wk = 0.0082645 k( 72) = ( 0.0000000 0.4198911 -0.2064211), wk = 0.0082645 k( 73) = ( 0.0000000 0.5248639 -0.1032106), wk = 0.0082645 k( 74) = ( 0.0000000 0.5248639 -0.2064211), wk = 0.0082645 k( 75) = ( -0.0909091 0.2624319 -0.1032106), wk = 0.0165289 k( 76) = ( -0.0909091 0.2624319 -0.2064211), wk = 0.0165289 k( 77) = ( -0.0909091 0.3674047 -0.1032106), wk = 0.0165289 k( 78) = ( -0.0909091 0.3674047 -0.2064211), wk = 0.0165289 k( 79) = ( -0.0909091 0.4723775 -0.1032106), wk = 0.0165289 k( 80) = ( -0.0909091 0.4723775 -0.2064211), wk = 0.0165289 k( 81) = ( -0.1818182 0.4198911 -0.1032106), wk = 0.0165289 k( 82) = ( -0.1818182 0.4198911 -0.2064211), wk = 0.0165289 k( 83) = ( -0.1818182 0.5248639 -0.1032106), wk = 0.0165289 k( 84) = ( -0.1818182 0.5248639 -0.2064211), 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: 16539 G-vectors FFT dimensions: ( 30, 30, 45) Smooth grid: 10659 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 78, 38) NL pseudopotentials 0.04 Mb ( 39, 68) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 462) G-vector shells 0.00 Mb ( 236) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 78, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 68, 2, 38) Arrays for rho mixing 0.22 Mb ( 1800, 8) Initial potential from superposition of free atoms starting charge 29.99937, renormalised to 30.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 13.9 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 1.8 total cpu time spent up to now is 8.9 secs total energy = -356.86128074 Ry Harris-Foulkes estimate = -356.92573065 Ry estimated scf accuracy < 0.10196483 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.3 secs total energy = -356.88489705 Ry Harris-Foulkes estimate = -356.88956510 Ry estimated scf accuracy < 0.00690364 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 2.1 total cpu time spent up to now is 15.7 secs total energy = -356.88654960 Ry Harris-Foulkes estimate = -356.88655866 Ry estimated scf accuracy < 0.00016212 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-07, avg # of iterations = 2.6 total cpu time spent up to now is 19.1 secs total energy = -356.88656525 Ry Harris-Foulkes estimate = -356.88656537 Ry estimated scf accuracy < 0.00000094 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-09, avg # of iterations = 2.4 total cpu time spent up to now is 22.5 secs total energy = -356.88656552 Ry Harris-Foulkes estimate = -356.88656555 Ry estimated scf accuracy < 0.00000008 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 2.2 total cpu time spent up to now is 25.7 secs total energy = -356.88656553 Ry Harris-Foulkes estimate = -356.88656556 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-10, avg # of iterations = 2.1 total cpu time spent up to now is 28.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1315 PWs) bands (ev): -55.3829 -55.3829 -55.2583 -55.2583 -25.2287 -25.2287 -24.8955 -24.8955 -14.7429 -14.7429 -13.8755 -13.8755 -13.6632 -13.6632 -13.6533 -13.6533 14.4135 14.4135 17.6440 17.6440 22.3490 22.3490 22.5874 22.5874 23.0582 23.0582 23.0967 23.0967 23.9060 23.9060 24.4061 24.4061 24.7638 24.7638 24.7811 24.7811 27.4044 27.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1032 ( 1316 PWs) bands (ev): -55.3745 -55.3745 -55.2669 -55.2669 -25.2062 -25.2062 -24.9173 -24.9173 -14.6762 -14.6762 -13.8617 -13.8617 -13.7329 -13.7329 -13.6775 -13.6775 14.7439 14.7439 17.6551 17.6551 22.2501 22.2501 22.3838 22.3838 22.9106 22.9106 22.9477 22.9477 23.6181 23.6181 23.9785 23.9785 24.8654 24.8654 25.1598 25.1598 27.4890 27.4890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.2064 ( 1304 PWs) bands (ev): -55.3517 -55.3517 -55.2897 -55.2897 -25.1442 -25.1442 -24.9775 -24.9775 -14.4893 -14.4893 -13.9455 -13.9455 -13.8230 -13.8230 -13.7167 -13.7167 15.6416 15.6416 17.5009 17.5009 21.9885 21.9885 22.1665 22.1665 22.4525 22.4525 22.5992 22.5992 22.7575 22.7575 23.2606 23.2606 25.8165 25.8165 26.0541 26.0541 27.3946 27.3946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3096 ( 1316 PWs) bands (ev): -55.3209 -55.3209 -55.3209 -55.3209 -25.0605 -25.0605 -25.0605 -25.0605 -14.2240 -14.2240 -14.2240 -14.2240 -13.7701 -13.7701 -13.7701 -13.7701 16.7671 16.7671 16.7671 16.7671 21.8067 21.8067 21.8067 21.8067 22.2869 22.2869 22.2869 22.2869 22.8734 22.8734 22.8734 22.8734 26.7856 26.7856 26.7856 26.7856 27.0376 27.0376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.0000 ( 1329 PWs) bands (ev): -55.3749 -55.3749 -55.2548 -55.2548 -25.2370 -25.2370 -24.9176 -24.9176 -14.7368 -14.7368 -13.9300 -13.9300 -13.7366 -13.7366 -13.6718 -13.6718 14.7523 14.7523 17.9538 17.9538 21.9612 21.9612 22.8464 22.8464 23.0278 23.0278 23.2921 23.2921 23.6691 23.6691 24.0092 24.0092 24.2736 24.2736 24.6037 24.6037 27.8109 27.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9574 0.9574 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1032 ( 1320 PWs) bands (ev): -55.3668 -55.3668 -55.2628 -55.2628 -25.2152 -25.2152 -24.9386 -24.9386 -14.6734 -14.6734 -13.9155 -13.9155 -13.7952 -13.7952 -13.7024 -13.7024 15.0729 15.0729 17.9763 17.9763 21.9678 21.9678 22.5292 22.5292 22.5651 22.5651 23.0144 23.0144 23.3838 23.3838 23.9881 23.9881 24.7418 24.7418 25.0076 25.0076 27.7839 27.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.2064 ( 1318 PWs) bands (ev): -55.3449 -55.3449 -55.2849 -55.2849 -25.1561 -25.1561 -24.9964 -24.9964 -14.4970 -14.4970 -13.9898 -13.9898 -13.8696 -13.8696 -13.7533 -13.7533 15.9503 15.9503 17.8349 17.8349 21.7057 21.7057 21.8993 21.8993 22.0919 22.0919 22.7855 22.7855 22.9092 22.9092 23.4853 23.4853 25.7288 25.7288 25.9910 25.9910 27.5054 27.5054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.3096 ( 1324 PWs) bands (ev): -55.3150 -55.3150 -55.3150 -55.3150 -25.0760 -25.0760 -25.0760 -25.0760 -14.2478 -14.2478 -14.2478 -14.2478 -13.8130 -13.8130 -13.8130 -13.8130 17.0764 17.0764 17.0764 17.0764 21.4545 21.4545 21.4545 21.4545 22.3771 22.3771 22.3771 22.3771 23.0137 23.0137 23.0137 23.0137 26.7608 26.7608 26.7608 26.7608 27.0923 27.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.0000 ( 1325 PWs) bands (ev): -55.3524 -55.3524 -55.2455 -55.2455 -25.2582 -25.2582 -24.9777 -24.9777 -14.7199 -14.7199 -14.0665 -14.0665 -13.9343 -13.9343 -13.7204 -13.7204 15.6821 15.6821 18.6868 18.6868 21.3310 21.3310 21.9454 21.9454 22.6053 22.6053 23.3967 23.3967 23.9192 23.9192 23.9593 23.9593 24.3532 24.3532 24.8320 24.8320 28.1850 28.1850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0606 0.0606 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1032 ( 1329 PWs) bands (ev): -55.3453 -55.3453 -55.2527 -55.2527 -25.2394 -25.2394 -24.9964 -24.9964 -14.6685 -14.6685 -14.0507 -14.0507 -13.9796 -13.9796 -13.7498 -13.7498 15.9620 15.9620 18.7512 18.7512 21.3636 21.3636 21.4499 21.4499 22.4057 22.4057 23.2460 23.2460 23.4941 23.4941 24.3105 24.3105 24.8224 24.8224 25.0188 25.0188 28.0654 28.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5983 0.5983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2064 ( 1324 PWs) bands (ev): -55.3258 -55.3258 -55.2723 -55.2723 -25.1878 -25.1878 -25.0476 -25.0476 -14.5263 -14.5263 -14.1335 -14.1335 -13.9827 -13.9827 -13.8205 -13.8205 16.7417 16.7417 18.6536 18.6536 20.7244 20.7244 21.5178 21.5178 21.8716 21.8716 22.8972 22.8972 23.3537 23.3537 23.9942 23.9942 25.6490 25.6490 26.0349 26.0349 27.5873 27.5873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.3096 ( 1318 PWs) bands (ev): -55.2990 -55.2990 -55.2990 -55.2990 -25.1176 -25.1176 -25.1176 -25.1176 -14.3295 -14.3295 -14.3295 -14.3295 -13.9055 -13.9055 -13.9055 -13.9055 17.8131 17.8131 17.8131 17.8131 20.9106 20.9106 20.9106 20.9106 22.2931 22.2931 22.2931 22.2931 23.5526 23.5526 23.5526 23.5526 26.6917 26.6917 26.6918 26.6918 27.3494 27.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.0000 ( 1325 PWs) bands (ev): -55.3215 -55.3215 -55.2346 -55.2346 -25.2836 -25.2836 -25.0604 -25.0604 -14.7011 -14.7011 -14.2231 -14.2231 -14.1855 -14.1855 -13.7928 -13.7928 16.9146 16.9146 19.0310 19.0310 20.5566 20.5566 21.2826 21.2826 22.3583 22.3583 23.0562 23.0562 23.5232 23.5232 25.1587 25.1587 25.4263 25.4263 26.0437 26.0437 28.4837 28.4837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1032 ( 1324 PWs) bands (ev): -55.3158 -55.3158 -55.2404 -55.2404 -25.2687 -25.2687 -25.0756 -25.0756 -14.6722 -14.6722 -14.2445 -14.2445 -14.1732 -14.1732 -13.8144 -13.8144 17.0740 17.0740 19.1491 19.1491 20.3660 20.3660 21.3088 21.3088 22.0878 22.0878 23.1261 23.1261 23.5745 23.5745 25.2883 25.2883 25.6464 25.6464 25.8912 25.8912 28.2770 28.2770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 ( 1326 PWs) bands (ev): -55.2999 -55.2999 -55.2563 -55.2563 -25.2283 -25.2283 -25.1169 -25.1169 -14.5912 -14.5912 -14.3450 -14.3450 -14.0917 -14.0917 -13.8803 -13.8803 17.5483 17.5483 19.0847 19.0847 20.1227 20.1227 21.1971 21.1971 22.0229 22.0229 23.0420 23.0420 23.7056 23.7056 24.9602 24.9602 26.1498 26.1498 26.3806 26.3806 27.7002 27.7002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.3096 ( 1328 PWs) bands (ev): -55.2782 -55.2782 -55.2782 -55.2782 -25.1728 -25.1728 -25.1728 -25.1728 -14.4734 -14.4734 -14.4734 -14.4734 -13.9817 -13.9817 -13.9817 -13.9817 18.2961 18.2961 18.2961 18.2961 20.6419 20.6419 20.6419 20.6419 22.4911 22.4911 22.4911 22.4911 24.2732 24.2732 24.2732 24.2732 26.8708 26.8708 26.8708 26.8708 27.7355 27.7355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9587 0.9587 0.9587 0.9587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 1324 PWs) bands (ev): -55.2905 -55.2905 -55.2271 -55.2271 -25.3010 -25.3010 -25.1437 -25.1437 -14.6939 -14.6939 -14.4328 -14.4328 -14.3122 -14.3122 -13.8708 -13.8708 17.9135 17.9135 18.7000 18.7000 19.5763 19.5763 21.7137 21.7137 22.4449 22.4449 23.0052 23.0052 23.3280 23.3280 26.8187 26.8187 27.0125 27.0125 27.5364 27.5364 28.6970 28.6970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1032 ( 1331 PWs) bands (ev): -55.2864 -55.2864 -55.2314 -55.2314 -25.2910 -25.2910 -25.1548 -25.1548 -14.6947 -14.6947 -14.4701 -14.4701 -14.2590 -14.2590 -13.8834 -13.8834 17.7888 17.7888 18.7927 18.7927 19.8983 19.8983 21.0707 21.0707 22.6098 22.6098 23.1686 23.1686 23.7410 23.7410 26.7124 26.7124 27.0571 27.0571 27.2292 27.2292 28.4999 28.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 ( 1335 PWs) bands (ev): -55.2748 -55.2748 -55.2430 -55.2430 -25.2631 -25.2631 -25.1845 -25.1845 -14.6785 -14.6785 -14.5483 -14.5483 -14.1440 -14.1440 -13.9307 -13.9307 17.7964 17.7964 18.7572 18.7572 19.9835 19.9835 20.7823 20.7823 22.9824 22.9824 23.5933 23.5933 24.1440 24.1440 25.8542 25.8542 27.1732 27.1732 27.3141 27.3141 28.1388 28.1388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.3096 ( 1338 PWs) bands (ev): -55.2590 -55.2590 -55.2590 -55.2590 -25.2243 -25.2243 -25.2243 -25.2243 -14.6271 -14.6271 -14.6271 -14.6271 -14.0223 -14.0223 -14.0223 -14.0223 18.1896 18.1896 18.1896 18.1896 20.3946 20.3946 20.3946 20.3946 23.6619 23.6619 23.6619 23.6619 24.6778 24.6778 24.6778 24.6778 27.6001 27.6001 27.6001 27.6001 28.2534 28.2534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.0000 ( 1338 PWs) bands (ev): -55.2695 -55.2695 -55.2255 -55.2255 -25.3042 -25.3042 -25.2012 -25.2012 -14.6797 -14.6797 -14.6011 -14.6011 -14.3380 -14.3380 -13.9261 -13.9261 18.2782 18.2782 18.4422 18.4422 19.0671 19.0671 22.2400 22.2400 22.3592 22.3592 22.8824 22.8824 23.7057 23.7057 28.1261 28.1261 28.4033 28.4033 28.7821 28.7821 29.5646 29.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1032 ( 1337 PWs) bands (ev): -55.2665 -55.2665 -55.2284 -55.2284 -25.2979 -25.2979 -25.2087 -25.2087 -14.7032 -14.7032 -14.6271 -14.6271 -14.2770 -14.2770 -13.9320 -13.9320 17.9129 17.9129 18.4454 18.4454 19.8231 19.8231 20.9786 20.9786 22.5242 22.5242 23.5950 23.5950 24.3341 24.3341 27.6741 27.6741 28.2193 28.2193 28.6248 28.6248 29.2937 29.2937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2083 0.2083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2064 ( 1336 PWs) bands (ev): -55.2584 -55.2584 -55.2364 -55.2364 -25.2803 -25.2803 -25.2288 -25.2288 -14.7306 -14.7306 -14.6799 -14.6799 -14.1544 -14.1544 -13.9633 -13.9633 17.7105 17.7105 18.4865 18.4865 19.9836 19.9836 20.4815 20.4815 23.2448 23.2448 23.9054 23.9054 25.4423 25.4423 26.2155 26.2155 28.2094 28.2094 28.3893 28.3893 28.8586 28.8586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.3096 ( 1328 PWs) bands (ev): -55.2474 -55.2474 -55.2474 -55.2474 -25.2551 -25.2551 -25.2551 -25.2551 -14.7226 -14.7226 -14.7226 -14.7226 -14.0387 -14.0387 -14.0387 -14.0387 18.0085 18.0085 18.0085 18.0085 20.1870 20.1870 20.1870 20.1870 24.4771 24.4771 24.4771 24.4771 25.0780 25.0780 25.0780 25.0780 28.3889 28.3889 28.3889 28.3889 28.9894 28.9894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 1328 PWs) bands (ev): -55.3596 -55.3596 -55.2482 -55.2482 -25.2516 -25.2516 -24.9587 -24.9587 -14.7247 -14.7247 -14.0261 -14.0261 -13.8692 -13.8692 -13.7080 -13.7080 15.3912 15.3912 18.5030 18.5030 21.4282 21.4282 22.4120 22.4120 22.7906 22.7906 23.2083 23.2083 23.6806 23.6806 23.8978 23.8978 24.4412 24.4412 24.6951 24.6951 28.0225 28.0225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.1032 ( 1332 PWs) bands (ev): -55.3522 -55.3522 -55.2558 -55.2558 -25.2319 -25.2319 -24.9782 -24.9782 -14.6691 -14.6691 -14.0106 -14.0106 -13.9189 -13.9189 -13.7381 -13.7381 15.6876 15.6876 18.5527 18.5527 21.4952 21.4952 21.7225 21.7225 22.5633 22.5633 23.1832 23.1832 23.3924 23.3924 24.1118 24.1118 24.8130 24.8130 24.9798 24.9798 27.9444 27.9444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 ( 1323 PWs) bands (ev): -55.3319 -55.3319 -55.2762 -55.2762 -25.1779 -25.1779 -25.0314 -25.0314 -14.5151 -14.5151 -14.0838 -14.0838 -13.9507 -13.9507 -13.8041 -13.8041 16.5096 16.5096 18.4385 18.4385 20.9607 20.9607 21.6166 21.6166 21.9140 21.9140 22.8720 22.8720 23.2328 23.2328 23.7929 23.7929 25.6442 25.6442 26.0237 26.0237 27.5355 27.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1575-0.3096 ( 1308 PWs) bands (ev): -55.3040 -55.3040 -55.3040 -55.3040 -25.1046 -25.1046 -25.1042 -25.1042 -14.3109 -14.3109 -14.2886 -14.2886 -13.8923 -13.8923 -13.8701 -13.8701 17.6125 17.6125 17.6210 17.6210 21.0345 21.0345 21.0387 21.0387 22.2801 22.2801 22.3046 22.3046 23.3673 23.3673 23.4077 23.4077 26.6382 26.6382 26.7218 26.7218 27.2489 27.2489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.0000 ( 1325 PWs) bands (ev): -55.3329 -55.3329 -55.2382 -55.2382 -25.2748 -25.2748 -25.0301 -25.0301 -14.7034 -14.7034 -14.1779 -14.1779 -14.0832 -14.0832 -13.7770 -13.7770 16.5098 16.5098 19.2180 19.2180 20.8853 20.8853 21.1145 21.1145 22.3857 22.3857 22.8762 22.8762 23.8725 23.8725 24.5424 24.5424 24.9567 24.9567 25.8085 25.8085 28.2478 28.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1032 ( 1329 PWs) bands (ev): -55.3266 -55.3266 -55.2446 -55.2446 -25.2586 -25.2586 -25.0466 -25.0466 -14.6652 -14.6652 -14.1693 -14.1693 -14.1103 -14.1103 -13.8005 -13.8005 16.7357 16.7357 19.3319 19.3319 20.6663 20.6663 21.0189 21.0189 22.2149 22.2149 22.9587 22.9587 23.6067 23.6067 24.6461 24.6461 25.3579 25.3579 25.7650 25.7650 28.0972 28.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 ( 1327 PWs) bands (ev): -55.3093 -55.3093 -55.2620 -55.2620 -25.2140 -25.2140 -25.0916 -25.0916 -14.5607 -14.5607 -14.2585 -14.2585 -14.0668 -14.0668 -13.8669 -13.8669 17.3756 17.3756 19.2476 19.2476 20.2266 20.2266 21.2003 21.2003 21.7659 21.7659 22.7164 22.7164 23.6078 23.6078 24.5271 24.5271 25.9738 25.9738 26.3344 26.3344 27.5858 27.5858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.3096 ( 1326 PWs) bands (ev): -55.2857 -55.2857 -55.2857 -55.2857 -25.1534 -25.1534 -25.1524 -25.1524 -14.4391 -14.4391 -14.3835 -14.3835 -13.9947 -13.9947 -13.9393 -13.9393 18.2961 18.2961 18.3268 18.3268 20.7241 20.7241 20.7390 20.7390 22.0526 22.0526 22.0831 22.0831 24.0020 24.0020 24.0937 24.0937 26.7105 26.7105 26.7878 26.7878 27.6470 27.6470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.0000 ( 1322 PWs) bands (ev): -55.3017 -55.3017 -55.2292 -55.2292 -25.2960 -25.2960 -25.1132 -25.1132 -14.6834 -14.6834 -14.3478 -14.3478 -14.2811 -14.2811 -13.8630 -13.8630 17.7226 17.7226 19.1585 19.1585 19.9798 19.9798 21.1618 21.1618 22.2743 22.2743 22.7836 22.7836 23.5027 23.5027 25.5543 25.5543 26.4708 26.4708 27.3980 27.3980 28.4390 28.4390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1032 ( 1328 PWs) bands (ev): -55.2969 -55.2969 -55.2341 -55.2341 -25.2841 -25.2841 -25.1258 -25.1258 -14.6744 -14.6744 -14.3774 -14.3774 -14.2454 -14.2454 -13.8771 -13.8771 17.7564 17.7564 19.2965 19.2965 19.9431 19.9431 21.1027 21.1027 22.1583 22.1583 22.9736 22.9736 23.4495 23.4495 25.5598 25.5598 26.7018 26.7018 27.0289 27.0289 28.3693 28.3693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 ( 1330 PWs) bands (ev): -55.2837 -55.2837 -55.2474 -55.2474 -25.2514 -25.2514 -25.1601 -25.1601 -14.6400 -14.6400 -14.4567 -14.4567 -14.1492 -14.1492 -13.9260 -13.9260 17.9679 17.9679 19.1643 19.1643 19.9979 19.9979 21.1181 21.1181 22.1554 22.1554 22.9382 22.9382 23.6879 23.6879 25.3311 25.3311 26.7650 26.7650 27.1839 27.1839 28.1132 28.1132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.3096 ( 1330 PWs) bands (ev): -55.2656 -55.2656 -55.2656 -55.2656 -25.2070 -25.2070 -25.2053 -25.2053 -14.5976 -14.5976 -14.5205 -14.5205 -14.0647 -14.0647 -13.9880 -13.9880 18.4500 18.4500 18.4967 18.4967 20.6304 20.6304 20.6460 20.6460 22.5043 22.5043 22.5780 22.5780 24.3435 24.3435 24.5406 24.5406 27.4335 27.4335 27.5337 27.5337 28.1063 28.1063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1165 0.1165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 1331 PWs) bands (ev): -55.2749 -55.2749 -55.2254 -55.2254 -25.3047 -25.3047 -25.1851 -25.1851 -14.6742 -14.6742 -14.5274 -14.5274 -14.3536 -14.3536 -13.9412 -13.9412 18.4455 18.4455 18.7801 18.7801 19.2680 19.2680 21.7824 21.7824 22.1745 22.1745 22.9407 22.9407 23.5486 23.5486 27.0789 27.0789 27.7813 27.7813 28.4649 28.4649 29.2463 29.2463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1032 ( 1331 PWs) bands (ev): -55.2716 -55.2716 -55.2287 -55.2287 -25.2972 -25.2972 -25.1936 -25.1936 -14.6944 -14.6944 -14.5573 -14.5573 -14.2937 -14.2937 -13.9462 -13.9462 18.1193 18.1193 18.8639 18.8639 19.8629 19.8629 20.9449 20.9449 22.3393 22.3393 23.4415 23.4415 23.7436 23.7436 26.8881 26.8881 27.7006 27.7006 28.0333 28.0333 29.3175 29.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 ( 1333 PWs) bands (ev): -55.2626 -55.2626 -55.2378 -55.2378 -25.2765 -25.2765 -25.2167 -25.2167 -14.7192 -14.7192 -14.6111 -14.6111 -14.1784 -14.1784 -13.9733 -13.9733 17.9763 17.9763 18.8605 18.8605 19.9789 19.9789 20.7964 20.7964 22.5216 22.5216 23.8264 23.8264 24.3244 24.3244 25.8960 25.8960 27.3277 27.3277 28.5065 28.5065 29.0622 29.0622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3501 0.3501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3096 ( 1328 PWs) bands (ev): -55.2501 -55.2501 -55.2501 -55.2501 -25.2483 -25.2483 -25.2460 -25.2460 -14.7246 -14.7246 -14.6393 -14.6393 -14.0989 -14.0989 -14.0142 -14.0142 18.2746 18.2746 18.3234 18.3234 20.4068 20.4068 20.4178 20.4178 23.3545 23.3545 23.5288 23.5288 24.7268 24.7268 25.0449 25.0449 27.9573 27.9573 28.1237 28.1237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 1324 PWs) bands (ev): -55.2632 -55.2632 -55.2256 -55.2256 -25.3029 -25.3029 -25.2169 -25.2169 -14.6466 -14.6466 -14.6291 -14.6291 -14.3627 -14.3627 -13.9750 -13.9750 18.5577 18.5577 18.6812 18.6812 19.0241 19.0241 22.1307 22.1307 22.2289 22.2289 22.7881 22.7881 23.7947 23.7947 28.1037 28.1037 28.2566 28.2566 28.6050 28.6050 30.5827 30.5827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1032 ( 1327 PWs) bands (ev): -55.2606 -55.2606 -55.2282 -55.2282 -25.2979 -25.2979 -25.2233 -25.2233 -14.6925 -14.6925 -14.6403 -14.6403 -14.2985 -14.2985 -13.9761 -13.9761 18.1130 18.1130 18.6803 18.6803 19.9124 19.9124 20.9332 20.9332 22.1984 22.1984 23.7943 23.7943 24.0812 24.0812 27.5332 27.5332 28.1777 28.1777 28.5080 28.5080 30.1719 30.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 ( 1331 PWs) bands (ev): -55.2538 -55.2538 -55.2351 -55.2351 -25.2835 -25.2835 -25.2403 -25.2403 -14.7504 -14.7504 -14.6703 -14.6703 -14.1820 -14.1820 -13.9926 -13.9926 17.9019 17.9019 18.7338 18.7338 20.0176 20.0176 20.6488 20.6488 22.4441 22.4441 24.3873 24.3873 24.7436 24.7436 26.1829 26.1829 28.0513 28.0513 28.6869 28.6869 29.4523 29.4523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.3096 ( 1340 PWs) bands (ev): -55.2445 -55.2445 -55.2445 -55.2445 -25.2639 -25.2639 -25.2614 -25.2614 -14.7726 -14.7726 -14.6853 -14.6853 -14.1091 -14.1091 -14.0224 -14.0224 18.1829 18.1829 18.2318 18.2318 20.3022 20.3022 20.3120 20.3120 23.5531 23.5531 23.7046 23.7046 25.2807 25.2807 25.5651 25.5651 28.0095 28.0095 28.2344 28.2344 29.9343 29.9343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.0000 ( 1324 PWs) bands (ev): -55.3058 -55.3058 -55.2301 -55.2301 -25.2937 -25.2937 -25.1019 -25.1019 -14.6730 -14.6730 -14.3342 -14.3342 -14.2449 -14.2449 -13.8751 -13.8751 17.7021 17.7021 19.8687 19.8687 20.2125 20.2125 20.3551 20.3551 22.0918 22.0918 22.6241 22.6241 23.6940 23.6940 24.9663 24.9663 26.4066 26.4066 27.4046 27.4046 28.2264 28.2264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1032 ( 1322 PWs) bands (ev): -55.3007 -55.3007 -55.2352 -55.2352 -25.2812 -25.2812 -25.1151 -25.1151 -14.6607 -14.6607 -14.3411 -14.3411 -14.2367 -14.2367 -13.8879 -13.8879 17.8193 17.8193 19.8236 19.8236 20.2261 20.2261 20.4337 20.4337 22.0870 22.0870 22.6768 22.6768 23.3666 23.3666 25.0643 25.0643 26.7231 26.7231 26.9762 26.9762 28.2801 28.2801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 ( 1331 PWs) bands (ev): -55.2869 -55.2869 -55.2492 -55.2492 -25.2469 -25.2469 -25.1509 -25.1509 -14.6215 -14.6215 -14.4086 -14.4086 -14.1631 -14.1631 -13.9325 -13.9325 18.1728 18.1728 19.3938 19.3938 20.4988 20.4988 20.7196 20.7196 21.8716 21.8716 22.3763 22.3763 23.3743 23.3743 25.0845 25.0845 26.7153 26.7153 27.2697 27.2697 28.1477 28.1477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.3096 ( 1338 PWs) bands (ev): -55.2681 -55.2681 -55.2681 -55.2681 -25.2005 -25.2005 -25.1981 -25.1981 -14.5822 -14.5822 -14.4659 -14.4659 -14.0965 -14.0965 -13.9808 -13.9808 18.7021 18.7021 18.7792 18.7792 20.8712 20.8712 20.9063 20.9063 21.7341 21.7341 21.7921 21.7921 24.1117 24.1117 24.3229 24.3229 27.5328 27.5328 27.6398 27.6398 28.1496 28.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3752 0.3752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 1333 PWs) bands (ev): -55.2781 -55.2781 -55.2255 -55.2255 -25.3047 -25.3047 -25.1748 -25.1748 -14.6394 -14.6394 -14.4835 -14.4835 -14.3645 -14.3645 -13.9873 -13.9873 18.7991 18.7991 19.4852 19.4852 19.6458 19.6458 20.7714 20.7714 21.8951 21.8951 22.9442 22.9442 23.4130 23.4130 25.8410 25.8410 27.6750 27.6750 28.1470 28.1470 29.2413 29.2413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1032 ( 1328 PWs) bands (ev): -55.2745 -55.2745 -55.2290 -55.2290 -25.2965 -25.2965 -25.1840 -25.1840 -14.6668 -14.6668 -14.4960 -14.4960 -14.3203 -14.3203 -13.9871 -13.9871 18.6516 18.6516 19.5478 19.5478 19.8102 19.8102 20.8042 20.8042 22.0654 22.0654 22.7496 22.7496 23.3469 23.3469 25.8626 25.8626 27.3205 27.3205 28.0659 28.0659 29.4929 29.4929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 ( 1336 PWs) bands (ev): -55.2650 -55.2650 -55.2387 -55.2387 -25.2739 -25.2739 -25.2089 -25.2089 -14.7015 -14.7015 -14.5346 -14.5346 -14.2267 -14.2267 -13.9988 -13.9988 18.5845 18.5845 19.2803 19.2803 20.2010 20.2010 21.2718 21.2718 21.8930 21.8930 22.4516 22.4516 23.5339 23.5339 25.3879 25.3879 26.9560 26.9560 28.6755 28.6755 29.5539 29.5539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.3096 ( 1340 PWs) bands (ev): -55.2519 -55.2519 -55.2519 -55.2519 -25.2438 -25.2438 -25.2402 -25.2402 -14.7131 -14.7131 -14.5556 -14.5556 -14.1727 -14.1727 -14.0161 -14.0161 18.7755 18.7755 18.8723 18.8723 20.8772 20.8772 20.8798 20.8798 22.1269 22.1269 22.2219 22.2219 24.0152 24.0152 24.3553 24.3553 28.2314 28.2314 28.2721 28.2721 29.5112 29.5112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0526 0.0526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 1336 PWs) bands (ev): -55.2581 -55.2581 -55.2263 -55.2263 -25.3022 -25.3022 -25.2273 -25.2273 -14.6305 -14.6305 -14.5677 -14.5677 -14.4090 -14.4090 -14.0707 -14.0707 19.0913 19.0913 19.2312 19.2312 19.3697 19.3697 21.4953 21.4953 21.9336 21.9336 22.6628 22.6628 23.8604 23.8604 27.0431 27.0431 28.0522 28.0522 28.2078 28.2078 30.6040 30.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1032 ( 1334 PWs) bands (ev): -55.2560 -55.2560 -55.2284 -55.2284 -25.2979 -25.2979 -25.2330 -25.2330 -14.6857 -14.6857 -14.5834 -14.5834 -14.3422 -14.3422 -14.0601 -14.0601 18.6363 18.6363 19.4690 19.4690 19.9711 19.9711 20.8146 20.8146 21.9224 21.9224 23.0252 23.0252 23.9611 23.9611 26.9332 26.9332 27.3437 27.3437 28.4369 28.4369 30.6558 30.6558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 ( 1341 PWs) bands (ev): -55.2502 -55.2502 -55.2343 -55.2343 -25.2857 -25.2857 -25.2480 -25.2480 -14.7610 -14.7610 -14.6052 -14.6052 -14.2497 -14.2497 -14.0426 -14.0426 18.4897 18.4897 19.4576 19.4576 20.0808 20.0808 21.2007 21.2007 21.5012 21.5012 23.2000 23.2000 24.3091 24.3091 25.6689 25.6689 27.3745 27.3745 28.6574 28.6574 30.8013 30.8013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6231 0.6231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.3096 ( 1344 PWs) bands (ev): -55.2423 -55.2423 -55.2423 -55.2423 -25.2697 -25.2697 -25.2654 -25.2654 -14.7906 -14.7906 -14.6149 -14.6149 -14.2106 -14.2106 -14.0360 -14.0360 18.7436 18.7436 18.8441 18.8441 20.6884 20.6884 20.7119 20.7119 22.4367 22.4367 22.5249 22.5249 24.5760 24.5760 24.9750 24.9750 28.0457 28.0457 28.0691 28.0691 31.1849 31.1864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.0000 ( 1342 PWs) bands (ev): -55.2561 -55.2561 -55.2267 -55.2267 -25.3020 -25.3020 -25.2307 -25.2307 -14.5947 -14.5947 -14.5646 -14.5646 -14.4123 -14.4123 -14.1329 -14.1329 19.1606 19.1606 19.6050 19.6050 20.2847 20.2847 20.5672 20.5672 21.8019 21.8019 22.6199 22.6199 23.8627 23.8627 26.4176 26.4176 27.9440 27.9440 28.0655 28.0655 30.6174 30.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1032 ( 1338 PWs) bands (ev): -55.2541 -55.2541 -55.2286 -55.2286 -25.2979 -25.2979 -25.2362 -25.2362 -14.6759 -14.6759 -14.5487 -14.5487 -14.3621 -14.3621 -14.1110 -14.1110 19.1895 19.1895 19.5390 19.5390 20.4245 20.4245 20.4897 20.4897 22.0949 22.0949 22.3017 22.3017 23.7905 23.7905 26.4636 26.4636 27.1150 27.1150 28.4179 28.4179 30.8236 30.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 ( 1339 PWs) bands (ev): -55.2488 -55.2488 -55.2340 -55.2340 -25.2863 -25.2863 -25.2505 -25.2505 -14.7608 -14.7608 -14.5595 -14.5595 -14.2964 -14.2964 -14.0677 -14.0677 19.1935 19.1935 19.3589 19.3589 20.5353 20.5353 21.0107 21.0107 21.6816 21.6816 22.3618 22.3618 23.7489 23.7489 25.3582 25.3582 27.2140 27.2140 28.6663 28.6663 31.1820 31.1820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.3096 ( 1340 PWs) bands (ev): -55.2414 -55.2414 -55.2414 -55.2414 -25.2716 -25.2716 -25.2666 -25.2666 -14.7932 -14.7932 -14.5663 -14.5663 -14.2719 -14.2719 -14.0464 -14.0464 19.1586 19.1586 19.2887 19.2887 20.8405 20.8405 20.9679 20.9679 21.9854 21.9854 22.0067 22.0067 23.9641 23.9641 24.4008 24.4008 28.0813 28.0813 28.1191 28.1191 31.7239 31.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 1338 PWs) bands (ev): -55.2438 -55.2438 -55.2311 -55.2311 -25.2910 -25.2910 -25.2614 -25.2614 -14.6168 -14.6168 -14.5554 -14.5554 -14.3974 -14.3974 -14.2205 -14.2205 19.0442 19.0442 19.8734 19.8734 20.1547 20.1547 21.0171 21.0171 21.9115 21.9115 22.3085 22.3085 24.1978 24.1978 27.0558 27.0558 27.7333 27.7333 27.8911 27.8911 30.8299 30.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1032 ( 1343 PWs) bands (ev): -55.2430 -55.2430 -55.2320 -55.2320 -25.2899 -25.2899 -25.2641 -25.2641 -14.6910 -14.6910 -14.5545 -14.5545 -14.3594 -14.3594 -14.1780 -14.1780 19.1318 19.1318 19.9265 19.9265 20.1983 20.1983 20.7402 20.7402 21.9392 21.9392 22.3293 22.3293 24.1483 24.1483 26.9172 26.9172 27.2209 27.2209 27.9286 27.9286 31.1487 31.1489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 ( 1343 PWs) bands (ev): -55.2407 -55.2407 -55.2343 -55.2343 -25.2862 -25.2862 -25.2707 -25.2707 -14.7851 -14.7851 -14.5607 -14.5607 -14.3257 -14.3257 -14.0963 -14.0963 19.2417 19.2417 19.9037 19.9037 20.3282 20.3282 20.6070 20.6070 21.9214 21.9214 22.2869 22.2869 24.1086 24.1086 25.4451 25.4451 27.4749 27.4749 27.9842 27.9842 32.0510 32.0514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.3096 ( 1336 PWs) bands (ev): -55.2374 -55.2374 -55.2374 -55.2374 -25.2819 -25.2819 -25.2764 -25.2764 -14.8218 -14.8218 -14.5642 -14.5642 -14.3151 -14.3151 -14.0590 -14.0590 19.3935 19.3935 19.5353 19.5353 20.6010 20.6010 20.7683 20.7683 21.9923 21.9923 22.0664 22.0664 24.1900 24.1900 24.6819 24.6819 27.7125 27.7125 27.8002 27.8002 33.0727 33.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.1032 ( 1320 PWs) bands (ev): -55.3668 -55.3668 -55.2628 -55.2628 -25.2152 -25.2152 -24.9386 -24.9386 -14.6734 -14.6734 -13.9155 -13.9155 -13.7952 -13.7952 -13.7024 -13.7024 15.0729 15.0729 17.9763 17.9763 21.9678 21.9678 22.5292 22.5292 22.5651 22.5651 23.0144 23.0144 23.3838 23.3838 23.9881 23.9881 24.7418 24.7418 25.0076 25.0076 27.7839 27.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.2064 ( 1318 PWs) bands (ev): -55.3449 -55.3449 -55.2849 -55.2849 -25.1561 -25.1561 -24.9964 -24.9964 -14.4970 -14.4970 -13.9898 -13.9898 -13.8696 -13.8696 -13.7533 -13.7533 15.9503 15.9503 17.8349 17.8349 21.7057 21.7057 21.8993 21.8993 22.0919 22.0919 22.7855 22.7855 22.9092 22.9092 23.4853 23.4853 25.7288 25.7288 25.9910 25.9910 27.5054 27.5054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.1032 ( 1329 PWs) bands (ev): -55.3453 -55.3453 -55.2527 -55.2527 -25.2394 -25.2394 -24.9964 -24.9964 -14.6685 -14.6685 -14.0507 -14.0507 -13.9796 -13.9796 -13.7498 -13.7498 15.9620 15.9620 18.7512 18.7512 21.3636 21.3636 21.4499 21.4499 22.4057 22.4057 23.2460 23.2460 23.4941 23.4941 24.3105 24.3105 24.8224 24.8224 25.0188 25.0188 28.0654 28.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5982 0.5982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.2064 ( 1324 PWs) bands (ev): -55.3258 -55.3258 -55.2723 -55.2723 -25.1878 -25.1878 -25.0476 -25.0476 -14.5263 -14.5263 -14.1335 -14.1335 -13.9827 -13.9827 -13.8205 -13.8205 16.7417 16.7417 18.6536 18.6536 20.7244 20.7244 21.5178 21.5178 21.8716 21.8716 22.8972 22.8972 23.3537 23.3537 23.9942 23.9942 25.6490 25.6490 26.0349 26.0349 27.5873 27.5873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.1032 ( 1324 PWs) bands (ev): -55.3158 -55.3158 -55.2404 -55.2404 -25.2687 -25.2687 -25.0756 -25.0756 -14.6722 -14.6722 -14.2445 -14.2445 -14.1732 -14.1732 -13.8144 -13.8144 17.0741 17.0741 19.1491 19.1491 20.3660 20.3660 21.3088 21.3088 22.0878 22.0878 23.1261 23.1261 23.5745 23.5745 25.2883 25.2883 25.6464 25.6464 25.8912 25.8912 28.2770 28.2770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.2064 ( 1326 PWs) bands (ev): -55.2999 -55.2999 -55.2563 -55.2563 -25.2283 -25.2283 -25.1169 -25.1169 -14.5912 -14.5912 -14.3450 -14.3450 -14.0917 -14.0917 -13.8803 -13.8803 17.5483 17.5483 19.0847 19.0847 20.1227 20.1227 21.1971 21.1971 22.0229 22.0229 23.0420 23.0420 23.7056 23.7056 24.9602 24.9602 26.1498 26.1498 26.3806 26.3806 27.7002 27.7002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.1032 ( 1331 PWs) bands (ev): -55.2864 -55.2864 -55.2314 -55.2314 -25.2910 -25.2910 -25.1548 -25.1548 -14.6947 -14.6947 -14.4701 -14.4701 -14.2590 -14.2590 -13.8834 -13.8834 17.7888 17.7888 18.7927 18.7927 19.8983 19.8983 21.0707 21.0707 22.6098 22.6098 23.1686 23.1686 23.7410 23.7410 26.7124 26.7124 27.0571 27.0571 27.2292 27.2292 28.4999 28.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.2064 ( 1335 PWs) bands (ev): -55.2748 -55.2748 -55.2430 -55.2430 -25.2631 -25.2631 -25.1845 -25.1845 -14.6785 -14.6785 -14.5483 -14.5483 -14.1440 -14.1440 -13.9307 -13.9307 17.7964 17.7964 18.7572 18.7572 19.9835 19.9835 20.7823 20.7823 22.9824 22.9824 23.5933 23.5933 24.1440 24.1440 25.8542 25.8542 27.1732 27.1732 27.3141 27.3141 28.1388 28.1388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.1032 ( 1337 PWs) bands (ev): -55.2665 -55.2665 -55.2284 -55.2284 -25.2979 -25.2979 -25.2087 -25.2087 -14.7032 -14.7032 -14.6271 -14.6271 -14.2770 -14.2770 -13.9320 -13.9320 17.9129 17.9129 18.4454 18.4454 19.8231 19.8231 20.9786 20.9786 22.5242 22.5242 23.5950 23.5950 24.3341 24.3341 27.6741 27.6741 28.2193 28.2193 28.6248 28.6248 29.2937 29.2937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2083 0.2083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.2064 ( 1336 PWs) bands (ev): -55.2584 -55.2584 -55.2364 -55.2364 -25.2803 -25.2803 -25.2288 -25.2288 -14.7306 -14.7306 -14.6799 -14.6799 -14.1544 -14.1544 -13.9633 -13.9633 17.7105 17.7105 18.4865 18.4865 19.9836 19.9836 20.4815 20.4815 23.2448 23.2448 23.9054 23.9054 25.4423 25.4423 26.2155 26.2155 28.2094 28.2094 28.3893 28.3893 28.8586 28.8586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.1032 ( 1329 PWs) bands (ev): -55.3266 -55.3266 -55.2446 -55.2446 -25.2586 -25.2586 -25.0466 -25.0466 -14.6652 -14.6652 -14.1693 -14.1693 -14.1103 -14.1103 -13.8005 -13.8005 16.7357 16.7357 19.3319 19.3319 20.6663 20.6663 21.0189 21.0189 22.2149 22.2149 22.9587 22.9587 23.6067 23.6067 24.6461 24.6461 25.3579 25.3579 25.7650 25.7650 28.0972 28.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.2064 ( 1327 PWs) bands (ev): -55.3093 -55.3093 -55.2620 -55.2620 -25.2140 -25.2140 -25.0916 -25.0916 -14.5607 -14.5607 -14.2585 -14.2585 -14.0668 -14.0668 -13.8669 -13.8669 17.3756 17.3756 19.2476 19.2476 20.2266 20.2266 21.2003 21.2003 21.7659 21.7659 22.7164 22.7164 23.6078 23.6078 24.5271 24.5271 25.9738 25.9738 26.3344 26.3344 27.5858 27.5858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.1032 ( 1328 PWs) bands (ev): -55.2969 -55.2969 -55.2341 -55.2341 -25.2841 -25.2841 -25.1258 -25.1258 -14.6744 -14.6744 -14.3774 -14.3774 -14.2454 -14.2454 -13.8771 -13.8771 17.7564 17.7564 19.2965 19.2965 19.9430 19.9430 21.1027 21.1027 22.1583 22.1583 22.9736 22.9736 23.4495 23.4495 25.5598 25.5598 26.7018 26.7018 27.0289 27.0289 28.3693 28.3693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.2064 ( 1330 PWs) bands (ev): -55.2837 -55.2837 -55.2474 -55.2474 -25.2514 -25.2514 -25.1601 -25.1601 -14.6400 -14.6400 -14.4567 -14.4567 -14.1492 -14.1492 -13.9260 -13.9260 17.9679 17.9679 19.1643 19.1643 19.9979 19.9979 21.1181 21.1181 22.1554 22.1554 22.9382 22.9382 23.6879 23.6879 25.3311 25.3311 26.7650 26.7650 27.1839 27.1839 28.1132 28.1132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.1032 ( 1331 PWs) bands (ev): -55.2716 -55.2716 -55.2287 -55.2287 -25.2972 -25.2972 -25.1936 -25.1936 -14.6944 -14.6944 -14.5573 -14.5573 -14.2937 -14.2937 -13.9462 -13.9462 18.1193 18.1193 18.8639 18.8639 19.8629 19.8629 20.9449 20.9449 22.3393 22.3393 23.4415 23.4415 23.7436 23.7436 26.8881 26.8881 27.7006 27.7006 28.0333 28.0333 29.3175 29.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.2064 ( 1333 PWs) bands (ev): -55.2626 -55.2626 -55.2378 -55.2378 -25.2765 -25.2765 -25.2167 -25.2167 -14.7192 -14.7192 -14.6111 -14.6111 -14.1784 -14.1784 -13.9733 -13.9733 17.9763 17.9763 18.8605 18.8605 19.9789 19.9789 20.7964 20.7964 22.5216 22.5216 23.8264 23.8264 24.3244 24.3244 25.8960 25.8960 27.3277 27.3277 28.5065 28.5065 29.0622 29.0622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3500 0.3500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1818 0.4199-0.1032 ( 1328 PWs) bands (ev): -55.2745 -55.2745 -55.2290 -55.2290 -25.2965 -25.2965 -25.1840 -25.1840 -14.6668 -14.6668 -14.4960 -14.4960 -14.3203 -14.3203 -13.9871 -13.9871 18.6516 18.6516 19.5478 19.5478 19.8102 19.8102 20.8042 20.8042 22.0654 22.0654 22.7496 22.7496 23.3469 23.3469 25.8626 25.8626 27.3205 27.3205 28.0659 28.0659 29.4929 29.4929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.2064 ( 1336 PWs) bands (ev): -55.2650 -55.2650 -55.2387 -55.2387 -25.2739 -25.2739 -25.2089 -25.2089 -14.7015 -14.7015 -14.5346 -14.5346 -14.2267 -14.2267 -13.9988 -13.9988 18.5845 18.5845 19.2802 19.2802 20.2010 20.2010 21.2718 21.2718 21.8930 21.8930 22.4516 22.4516 23.5339 23.5339 25.3879 25.3879 26.9560 26.9560 28.6755 28.6755 29.5539 29.5539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.1032 ( 1334 PWs) bands (ev): -55.2560 -55.2560 -55.2284 -55.2284 -25.2979 -25.2979 -25.2330 -25.2330 -14.6857 -14.6857 -14.5834 -14.5834 -14.3422 -14.3422 -14.0601 -14.0601 18.6363 18.6363 19.4690 19.4690 19.9711 19.9711 20.8146 20.8146 21.9224 21.9224 23.0252 23.0252 23.9611 23.9611 26.9332 26.9332 27.3437 27.3437 28.4369 28.4369 30.6558 30.6558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.2064 ( 1341 PWs) bands (ev): -55.2502 -55.2502 -55.2343 -55.2343 -25.2857 -25.2857 -25.2480 -25.2480 -14.7610 -14.7610 -14.6052 -14.6052 -14.2497 -14.2497 -14.0426 -14.0426 18.4897 18.4897 19.4576 19.4576 20.0808 20.0808 21.2007 21.2007 21.5012 21.5012 23.2000 23.2000 24.3091 24.3091 25.6689 25.6689 27.3745 27.3745 28.6574 28.6574 30.8013 30.8013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6231 0.6231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 24.3159 ev ! total energy = -356.88656555 Ry Harris-Foulkes estimate = -356.88656555 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -33.68857525 Ry hartree contribution = 37.14218264 Ry xc contribution = -79.67841302 Ry ewald contribution = -280.66159068 Ry smearing contrib. (-TS) = -0.00016923 Ry convergence has been achieved in 7 iterations Writing output data file Re.save init_run : 1.45s CPU 1.54s WALL ( 1 calls) electrons : 25.34s CPU 26.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 0.93s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 21.18s CPU 21.97s WALL ( 8 calls) sum_band : 3.96s CPU 4.03s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.01s WALL ( 8 calls) newd : 0.19s CPU 0.19s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.03s WALL ( 1428 calls) cegterg : 20.63s CPU 21.25s WALL ( 672 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.35s WALL ( 672 calls) addusdens : 0.06s CPU 0.05s WALL ( 8 calls) Called by *egterg: h_psi : 12.86s CPU 13.42s WALL ( 2237 calls) s_psi : 0.61s CPU 0.56s WALL ( 2237 calls) g_psi : 0.01s CPU 0.02s WALL ( 1481 calls) cdiaghg : 6.37s CPU 6.57s WALL ( 2069 calls) cegterg:over : 0.54s CPU 0.50s WALL ( 1481 calls) cegterg:upda : 0.39s CPU 0.32s WALL ( 1481 calls) cegterg:last : 0.15s CPU 0.17s WALL ( 672 calls) cdiaghg:chol : 0.32s CPU 0.34s WALL ( 2069 calls) cdiaghg:inve : 0.10s CPU 0.14s WALL ( 2069 calls) cdiaghg:para : 0.44s CPU 0.40s WALL ( 4138 calls) Called by h_psi: h_psi:vloc : 11.56s CPU 12.04s WALL ( 2237 calls) h_psi:vnl : 1.28s CPU 1.37s WALL ( 2237 calls) add_vuspsi : 0.79s CPU 0.77s WALL ( 2237 calls) General routines calbec : 0.68s CPU 0.80s WALL ( 2909 calls) fft : 0.03s CPU 0.03s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 13.07s CPU 13.63s WALL ( 315324 calls) interpolate : 0.01s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 6.08s CPU 6.32s WALL ( 315630 calls) PWSCF : 29.40s CPU 32.21s WALL This run was terminated on: 21: 9:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=