Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:11:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 7 2 657 231 42 Max 14 8 3 666 243 49 Sum 499 253 85 23863 8511 1589 bravais-lattice index = 14 lattice parameter (alat) = 4.6563 a.u. unit-cell volume = 238.1200 (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)= 4.656285 celldm(2)= 1.000000 celldm(3)= 2.723620 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 2.723620 ) 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 0.367158 ) 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= 77 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014793 k( 2) = ( 0.0000000 0.0000000 0.0917896), wk = 0.0029586 k( 3) = ( 0.0000000 0.0000000 -0.1835792), wk = 0.0014793 k( 4) = ( 0.0000000 0.0888231 -0.0000000), wk = 0.0088757 k( 5) = ( 0.0000000 0.0888231 0.0917896), wk = 0.0088757 k( 6) = ( 0.0000000 0.0888231 -0.1835792), wk = 0.0088757 k( 7) = ( 0.0000000 0.1776462 -0.0000000), wk = 0.0088757 k( 8) = ( 0.0000000 0.1776462 0.0917896), wk = 0.0088757 k( 9) = ( 0.0000000 0.1776462 -0.1835792), wk = 0.0088757 k( 10) = ( 0.0000000 0.2664694 -0.0000000), wk = 0.0088757 k( 11) = ( 0.0000000 0.2664694 0.0917896), wk = 0.0088757 k( 12) = ( 0.0000000 0.2664694 -0.1835792), wk = 0.0088757 k( 13) = ( 0.0000000 0.3552925 -0.0000000), wk = 0.0088757 k( 14) = ( 0.0000000 0.3552925 0.0917896), wk = 0.0088757 k( 15) = ( 0.0000000 0.3552925 -0.1835792), wk = 0.0088757 k( 16) = ( 0.0000000 0.4441156 -0.0000000), wk = 0.0088757 k( 17) = ( 0.0000000 0.4441156 0.0917896), wk = 0.0088757 k( 18) = ( 0.0000000 0.4441156 -0.1835792), wk = 0.0088757 k( 19) = ( 0.0000000 0.5329387 -0.0000000), wk = 0.0088757 k( 20) = ( 0.0000000 0.5329387 0.0917896), wk = 0.0088757 k( 21) = ( 0.0000000 0.5329387 -0.1835792), wk = 0.0088757 k( 22) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0088757 k( 23) = ( 0.0769231 0.1332347 0.0917896), wk = 0.0177515 k( 24) = ( 0.0769231 0.1332347 -0.1835792), wk = 0.0088757 k( 25) = ( 0.0769231 0.2220578 -0.0000000), wk = 0.0177515 k( 26) = ( 0.0769231 0.2220578 0.0917896), wk = 0.0177515 k( 27) = ( 0.0769231 0.2220578 -0.1835792), wk = 0.0177515 k( 28) = ( 0.0769231 0.3108809 -0.0000000), wk = 0.0177515 k( 29) = ( 0.0769231 0.3108809 0.0917896), wk = 0.0177515 k( 30) = ( 0.0769231 0.3108809 -0.1835792), wk = 0.0177515 k( 31) = ( 0.0769231 0.3997040 -0.0000000), wk = 0.0177515 k( 32) = ( 0.0769231 0.3997040 0.0917896), wk = 0.0177515 k( 33) = ( 0.0769231 0.3997040 -0.1835792), wk = 0.0177515 k( 34) = ( 0.0769231 0.4885272 -0.0000000), wk = 0.0177515 k( 35) = ( 0.0769231 0.4885272 0.0917896), wk = 0.0177515 k( 36) = ( 0.0769231 0.4885272 -0.1835792), wk = 0.0177515 k( 37) = ( 0.0769231 0.5773503 -0.0000000), wk = 0.0088757 k( 38) = ( 0.0769231 0.5773503 0.0917896), wk = 0.0177515 k( 39) = ( 0.0769231 0.5773503 -0.1835792), wk = 0.0088757 k( 40) = ( 0.1538462 0.2664694 -0.0000000), wk = 0.0088757 k( 41) = ( 0.1538462 0.2664694 0.0917896), wk = 0.0177515 k( 42) = ( 0.1538462 0.2664694 -0.1835792), wk = 0.0088757 k( 43) = ( 0.1538462 0.3552925 -0.0000000), wk = 0.0177515 k( 44) = ( 0.1538462 0.3552925 0.0917896), wk = 0.0177515 k( 45) = ( 0.1538462 0.3552925 -0.1835792), wk = 0.0177515 k( 46) = ( 0.1538462 0.4441156 -0.0000000), wk = 0.0177515 k( 47) = ( 0.1538462 0.4441156 0.0917896), wk = 0.0177515 k( 48) = ( 0.1538462 0.4441156 -0.1835792), wk = 0.0177515 k( 49) = ( 0.1538462 0.5329387 -0.0000000), wk = 0.0177515 k( 50) = ( 0.1538462 0.5329387 0.0917896), wk = 0.0177515 k( 51) = ( 0.1538462 0.5329387 -0.1835792), wk = 0.0177515 k( 52) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0088757 k( 53) = ( 0.2307692 0.3997040 0.0917896), wk = 0.0177515 k( 54) = ( 0.2307692 0.3997040 -0.1835792), wk = 0.0088757 k( 55) = ( 0.2307692 0.4885272 -0.0000000), wk = 0.0177515 k( 56) = ( 0.2307692 0.4885272 0.0917896), wk = 0.0177515 k( 57) = ( 0.2307692 0.4885272 -0.1835792), wk = 0.0177515 k( 58) = ( 0.2307692 0.5773503 -0.0000000), wk = 0.0088757 k( 59) = ( 0.2307692 0.5773503 0.0917896), wk = 0.0177515 k( 60) = ( 0.2307692 0.5773503 -0.1835792), wk = 0.0088757 k( 61) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0088757 k( 62) = ( 0.3076923 0.5329387 0.0917896), wk = 0.0177515 k( 63) = ( 0.3076923 0.5329387 -0.1835792), wk = 0.0088757 k( 64) = ( 0.0000000 0.0888231 -0.0917896), wk = 0.0088757 k( 65) = ( 0.0000000 0.1776462 -0.0917896), wk = 0.0088757 k( 66) = ( 0.0000000 0.2664694 -0.0917896), wk = 0.0088757 k( 67) = ( 0.0000000 0.3552925 -0.0917896), wk = 0.0088757 k( 68) = ( 0.0000000 0.4441156 -0.0917896), wk = 0.0088757 k( 69) = ( 0.0000000 0.5329387 -0.0917896), wk = 0.0088757 k( 70) = ( -0.0769231 0.2220578 -0.0917896), wk = 0.0177515 k( 71) = ( -0.0769231 0.3108809 -0.0917896), wk = 0.0177515 k( 72) = ( -0.0769231 0.3997040 -0.0917896), wk = 0.0177515 k( 73) = ( -0.0769231 0.4885272 -0.0917896), wk = 0.0177515 k( 74) = ( -0.1538462 0.3552925 -0.0917896), wk = 0.0177515 k( 75) = ( -0.1538462 0.4441156 -0.0917896), wk = 0.0177515 k( 76) = ( -0.1538462 0.5329387 -0.0917896), wk = 0.0177515 k( 77) = ( -0.2307692 0.4885272 -0.0917896), wk = 0.0177515 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014793 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0029586 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0014793 k( 4) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0088757 k( 5) = ( 0.0000000 0.0769231 0.2500000), wk = 0.0088757 k( 6) = ( 0.0000000 0.0769231 -0.5000000), wk = 0.0088757 k( 7) = ( 0.0000000 0.1538462 -0.0000000), wk = 0.0088757 k( 8) = ( 0.0000000 0.1538462 0.2500000), wk = 0.0088757 k( 9) = ( 0.0000000 0.1538462 -0.5000000), wk = 0.0088757 k( 10) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0088757 k( 11) = ( 0.0000000 0.2307692 0.2500000), wk = 0.0088757 k( 12) = ( 0.0000000 0.2307692 -0.5000000), wk = 0.0088757 k( 13) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0088757 k( 14) = ( 0.0000000 0.3076923 0.2500000), wk = 0.0088757 k( 15) = ( 0.0000000 0.3076923 -0.5000000), wk = 0.0088757 k( 16) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0088757 k( 17) = ( 0.0000000 0.3846154 0.2500000), wk = 0.0088757 k( 18) = ( 0.0000000 0.3846154 -0.5000000), wk = 0.0088757 k( 19) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0088757 k( 20) = ( 0.0000000 0.4615385 0.2500000), wk = 0.0088757 k( 21) = ( 0.0000000 0.4615385 -0.5000000), wk = 0.0088757 k( 22) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0088757 k( 23) = ( 0.0769231 0.0769231 0.2500000), wk = 0.0177515 k( 24) = ( 0.0769231 0.0769231 -0.5000000), wk = 0.0088757 k( 25) = ( 0.0769231 0.1538462 -0.0000000), wk = 0.0177515 k( 26) = ( 0.0769231 0.1538462 0.2500000), wk = 0.0177515 k( 27) = ( 0.0769231 0.1538462 -0.5000000), wk = 0.0177515 k( 28) = ( 0.0769231 0.2307692 -0.0000000), wk = 0.0177515 k( 29) = ( 0.0769231 0.2307692 0.2500000), wk = 0.0177515 k( 30) = ( 0.0769231 0.2307692 -0.5000000), wk = 0.0177515 k( 31) = ( 0.0769231 0.3076923 -0.0000000), wk = 0.0177515 k( 32) = ( 0.0769231 0.3076923 0.2500000), wk = 0.0177515 k( 33) = ( 0.0769231 0.3076923 -0.5000000), wk = 0.0177515 k( 34) = ( 0.0769231 0.3846154 -0.0000000), wk = 0.0177515 k( 35) = ( 0.0769231 0.3846154 0.2500000), wk = 0.0177515 k( 36) = ( 0.0769231 0.3846154 -0.5000000), wk = 0.0177515 k( 37) = ( 0.0769231 0.4615385 -0.0000000), wk = 0.0088757 k( 38) = ( 0.0769231 0.4615385 0.2500000), wk = 0.0177515 k( 39) = ( 0.0769231 0.4615385 -0.5000000), wk = 0.0088757 k( 40) = ( 0.1538462 0.1538462 -0.0000000), wk = 0.0088757 k( 41) = ( 0.1538462 0.1538462 0.2500000), wk = 0.0177515 k( 42) = ( 0.1538462 0.1538462 -0.5000000), wk = 0.0088757 k( 43) = ( 0.1538462 0.2307692 -0.0000000), wk = 0.0177515 k( 44) = ( 0.1538462 0.2307692 0.2500000), wk = 0.0177515 k( 45) = ( 0.1538462 0.2307692 -0.5000000), wk = 0.0177515 k( 46) = ( 0.1538462 0.3076923 -0.0000000), wk = 0.0177515 k( 47) = ( 0.1538462 0.3076923 0.2500000), wk = 0.0177515 k( 48) = ( 0.1538462 0.3076923 -0.5000000), wk = 0.0177515 k( 49) = ( 0.1538462 0.3846154 -0.0000000), wk = 0.0177515 k( 50) = ( 0.1538462 0.3846154 0.2500000), wk = 0.0177515 k( 51) = ( 0.1538462 0.3846154 -0.5000000), wk = 0.0177515 k( 52) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0088757 k( 53) = ( 0.2307692 0.2307692 0.2500000), wk = 0.0177515 k( 54) = ( 0.2307692 0.2307692 -0.5000000), wk = 0.0088757 k( 55) = ( 0.2307692 0.3076923 0.0000000), wk = 0.0177515 k( 56) = ( 0.2307692 0.3076923 0.2500000), wk = 0.0177515 k( 57) = ( 0.2307692 0.3076923 -0.5000000), wk = 0.0177515 k( 58) = ( 0.2307692 0.3846154 0.0000000), wk = 0.0088757 k( 59) = ( 0.2307692 0.3846154 0.2500000), wk = 0.0177515 k( 60) = ( 0.2307692 0.3846154 -0.5000000), wk = 0.0088757 k( 61) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0088757 k( 62) = ( 0.3076923 0.3076923 0.2500000), wk = 0.0177515 k( 63) = ( 0.3076923 0.3076923 -0.5000000), wk = 0.0088757 k( 64) = ( 0.0000000 0.0769231 -0.2500000), wk = 0.0088757 k( 65) = ( 0.0000000 0.1538462 -0.2500000), wk = 0.0088757 k( 66) = ( 0.0000000 0.2307692 -0.2500000), wk = 0.0088757 k( 67) = ( 0.0000000 0.3076923 -0.2500000), wk = 0.0088757 k( 68) = ( 0.0000000 0.3846154 -0.2500000), wk = 0.0088757 k( 69) = ( 0.0000000 0.4615385 -0.2500000), wk = 0.0088757 k( 70) = ( -0.0769231 0.2307692 -0.2500000), wk = 0.0177515 k( 71) = ( -0.0769231 0.3076923 -0.2500000), wk = 0.0177515 k( 72) = ( -0.0769231 0.3846154 -0.2500000), wk = 0.0177515 k( 73) = ( -0.0769231 0.4615385 -0.2500000), wk = 0.0177515 k( 74) = ( -0.1538462 0.3846154 -0.2500000), wk = 0.0177515 k( 75) = ( -0.1538462 0.4615385 -0.2500000), wk = 0.0177515 k( 76) = ( -0.1538462 0.5384615 -0.2500000), wk = 0.0177515 k( 77) = ( -0.2307692 0.5384615 -0.2500000), wk = 0.0177515 Dense grid: 23863 G-vectors FFT dimensions: ( 27, 27, 75) Smooth grid: 8511 G-vectors FFT dimensions: ( 20, 20, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 52, 24) NL pseudopotentials 0.02 Mb ( 26, 56) Each V/rho on FFT grid 0.03 Mb ( 2187) Each G-vector array 0.01 Mb ( 662) G-vector shells 0.00 Mb ( 338) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 52, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.27 Mb ( 2187, 8) Check: negative/imaginary core charge= -0.000012 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 1.1 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 3.1 secs total energy = -49.65126081 Ry Harris-Foulkes estimate = -49.87387663 Ry estimated scf accuracy < 0.38471268 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 2.4 total cpu time spent up to now is 4.8 secs total energy = -49.70802158 Ry Harris-Foulkes estimate = -49.70816922 Ry estimated scf accuracy < 0.00440749 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-05, avg # of iterations = 4.6 total cpu time spent up to now is 7.0 secs total energy = -49.70834369 Ry Harris-Foulkes estimate = -49.70829538 Ry estimated scf accuracy < 0.00032062 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 3.6 total cpu time spent up to now is 8.9 secs total energy = -49.70835852 Ry Harris-Foulkes estimate = -49.70835781 Ry estimated scf accuracy < 0.00000078 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-09, avg # of iterations = 2.8 total cpu time spent up to now is 10.8 secs total energy = -49.70835906 Ry Harris-Foulkes estimate = -49.70835905 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 2.1 total cpu time spent up to now is 12.6 secs total energy = -49.70835907 Ry Harris-Foulkes estimate = -49.70835907 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-11, avg # of iterations = 1.9 total cpu time spent up to now is 14.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1045 PWs) bands (ev): -12.6477 -12.6477 -12.3480 -12.3480 -1.5146 -1.5146 0.4484 0.4484 3.9656 3.9656 3.9747 3.9747 3.9839 3.9839 3.9930 3.9930 11.2981 11.2981 15.3602 15.3602 15.3679 15.3679 15.4115 15.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0918 ( 1064 PWs) bands (ev): -12.6062 -12.6062 -12.3947 -12.3947 -1.2693 -1.2693 0.1045 0.1045 3.9680 3.9680 3.9772 3.9772 3.9808 3.9808 3.9900 3.9900 12.0412 12.0412 15.3668 15.3737 15.3745 15.3756 15.4108 15.4110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.1836 ( 1070 PWs) bands (ev): -12.5030 -12.5030 -12.5030 -12.5030 -0.6294 -0.6294 -0.6294 -0.6294 3.9744 3.9744 3.9744 3.9744 3.9836 3.9836 3.9836 3.9836 13.9330 13.9330 13.9334 13.9334 15.3846 15.3846 15.3846 15.3846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0888-0.0000 ( 1055 PWs) bands (ev): -12.5067 -12.5067 -12.2096 -12.2096 -1.3430 -1.3430 0.6091 0.6091 3.4049 3.4049 3.4363 3.4363 3.6737 3.6737 3.7002 3.7002 11.4684 11.4684 15.4133 15.4133 15.4918 15.4918 15.9602 15.9603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0888 0.0918 ( 1061 PWs) bands (ev): -12.4656 -12.4656 -12.2557 -12.2557 -1.0987 -1.0987 0.2673 0.2673 3.4094 3.4094 3.4317 3.4317 3.6775 3.6775 3.6962 3.6962 12.2064 12.2064 15.4133 15.4134 15.4817 15.4817 15.9671 15.9672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0888-0.1836 ( 1068 PWs) bands (ev): -12.3632 -12.3632 -12.3632 -12.3632 -0.4622 -0.4622 -0.4622 -0.4622 3.4205 3.4205 3.4205 3.4205 3.6871 3.6871 3.6871 3.6871 14.0800 14.0800 14.0804 14.0804 15.4641 15.4641 15.4641 15.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1776-0.0000 ( 1050 PWs) bands (ev): -12.0849 -12.0849 -11.7955 -11.7955 -0.8309 -0.8309 1.0864 1.0864 1.9547 1.9547 2.0137 2.0137 2.9622 2.9622 3.0000 3.0000 11.9809 11.9809 15.3548 15.3548 15.5195 15.5195 16.4942 16.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1776 0.0918 ( 1058 PWs) bands (ev): -12.0447 -12.0447 -11.8404 -11.8404 -0.5904 -0.5904 0.7516 0.7516 1.9632 1.9632 2.0050 2.0050 2.9672 2.9672 2.9943 2.9943 12.7020 12.7020 15.3557 15.3557 15.4958 15.4958 16.5383 16.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1776-0.1836 ( 1062 PWs) bands (ev): -11.9449 -11.9449 -11.9449 -11.9449 0.0356 0.0356 0.0357 0.0357 1.9840 1.9840 1.9840 1.9840 2.9807 2.9807 2.9807 2.9807 14.5071 14.5071 14.5075 14.5075 15.4822 15.4822 15.4822 15.4822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665-0.0000 ( 1046 PWs) bands (ev): -11.3864 -11.3864 -11.1098 -11.1098 0.0109 0.0109 0.0493 0.0493 0.1400 0.1400 1.8637 1.8637 2.1361 2.1361 2.1822 2.1822 12.8322 12.8322 14.5192 14.5192 15.0802 15.0802 15.0898 15.0898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665 0.0918 ( 1050 PWs) bands (ev): -11.3480 -11.3480 -11.1525 -11.1525 0.0622 0.0622 0.1259 0.1259 0.2452 0.2452 1.5421 1.5421 2.1428 2.1428 2.1754 2.1754 13.5017 13.5017 14.6077 14.6077 14.9560 14.9560 15.1182 15.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665-0.1836 ( 1044 PWs) bands (ev): -11.2523 -11.2523 -11.2523 -11.2523 0.0941 0.0941 0.0941 0.0941 0.8516 0.8516 0.8516 0.8516 2.1590 2.1590 2.1590 2.1590 14.6585 14.6585 14.6586 14.6586 15.0752 15.0752 15.0753 15.0753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3553-0.0000 ( 1052 PWs) bands (ev): -10.4198 -10.4198 -10.1605 -10.1605 -1.9996 -1.9996 -1.8771 -1.8771 1.1569 1.1569 1.4035 1.4035 1.4544 1.4544 2.8978 2.8978 12.2778 12.2778 13.1027 13.1027 13.9901 13.9901 14.7460 14.7460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3553 0.0918 ( 1049 PWs) bands (ev): -10.3835 -10.3835 -10.2004 -10.2004 -1.9821 -1.9821 -1.8955 -1.8955 1.3785 1.3785 1.4107 1.4107 1.4469 1.4469 2.6000 2.6000 12.3631 12.3631 12.9553 12.9553 14.5624 14.5624 14.8042 14.8042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3553-0.1836 ( 1058 PWs) bands (ev): -10.2937 -10.2937 -10.2937 -10.2937 -1.9394 -1.9394 -1.9394 -1.9394 1.4288 1.4288 1.4288 1.4288 1.9526 1.9526 1.9526 1.9526 12.6335 12.6335 12.6336 12.6336 14.8539 14.8539 14.8539 14.8539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4441-0.0000 ( 1060 PWs) bands (ev): -9.2018 -9.2018 -8.9648 -8.9648 -4.0066 -4.0066 -3.8540 -3.8540 0.8723 0.8723 0.9262 0.9262 2.5414 2.5414 4.0648 4.0648 10.1284 10.1284 11.1226 11.1226 14.4294 14.4294 14.7724 14.7724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4441 0.0918 ( 1058 PWs) bands (ev): -9.1685 -9.1685 -9.0011 -9.0011 -3.9849 -3.9849 -3.8772 -3.8772 0.8804 0.8804 0.9183 0.9183 2.7420 2.7420 3.8147 3.8147 10.2314 10.2314 10.9385 10.9385 14.4860 14.4860 14.7324 14.7324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4441-0.1836 ( 1064 PWs) bands (ev): -9.0863 -9.0863 -9.0863 -9.0863 -3.9318 -3.9318 -3.9318 -3.9318 0.8992 0.8992 0.8992 0.8992 3.2538 3.2538 3.2538 3.2538 10.5465 10.5465 10.5465 10.5465 14.6131 14.6131 14.6131 14.6131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5329-0.0000 ( 1052 PWs) bands (ev): -7.8011 -7.8011 -7.6051 -7.6051 -5.8016 -5.8016 -5.6400 -5.6400 0.5965 0.5965 0.6516 0.6516 3.9172 3.9172 4.8835 4.8835 8.6902 8.6902 9.5164 9.5164 14.2830 14.2830 14.6747 14.6747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5329 0.0918 ( 1058 PWs) bands (ev): -7.7731 -7.7731 -7.6345 -7.6345 -5.7794 -5.7794 -5.6652 -5.6652 0.6045 0.6045 0.6433 0.6433 4.0691 4.0691 4.7617 4.7617 8.7242 8.7242 9.3196 9.3196 14.3384 14.3384 14.6156 14.6156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5329-0.1836 ( 1072 PWs) bands (ev): -7.7045 -7.7045 -7.7045 -7.7045 -5.7239 -5.7239 -5.7239 -5.7239 0.6237 0.6237 0.6237 0.6237 4.4291 4.4291 4.4291 4.4291 8.9440 8.9440 8.9440 8.9440 14.4748 14.4748 14.4748 14.4748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332-0.0000 ( 1049 PWs) bands (ev): -12.2253 -12.2253 -11.9334 -11.9334 -1.0011 -1.0011 0.9282 0.9282 2.4917 2.4917 2.5225 2.5225 3.0916 3.0916 3.1144 3.1144 11.8108 11.8108 15.6445 15.6445 15.7538 15.7538 16.7671 16.7672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332 0.0918 ( 1054 PWs) bands (ev): -12.1848 -12.1848 -11.9786 -11.9786 -0.7593 -0.7593 0.5909 0.5909 2.4967 2.4967 2.5182 2.5182 3.0945 3.0945 3.1106 3.1106 12.5383 12.5383 15.6318 15.6318 15.7407 15.7407 16.6990 16.6995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332-0.1836 ( 1058 PWs) bands (ev): -12.0841 -12.0841 -12.0841 -12.0841 -0.1296 -0.1296 -0.1296 -0.1296 2.5077 2.5077 2.5077 2.5077 3.1022 3.1022 3.1022 3.1022 14.3767 14.3767 14.3770 14.3770 15.7259 15.7259 15.7259 15.7260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.0000 ( 1053 PWs) bands (ev): -11.6652 -11.6652 -11.3835 -11.3835 -0.3236 -0.3236 0.9433 0.9433 1.0057 1.0057 1.5565 1.5565 2.1852 2.1852 2.2260 2.2260 12.4966 12.4966 15.3386 15.3387 15.7440 15.7441 15.7559 15.9483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221 0.0918 ( 1054 PWs) bands (ev): -11.6261 -11.6261 -11.4270 -11.4270 -0.0873 -0.0873 0.9521 0.9521 0.9966 0.9966 1.2296 1.2296 2.1911 2.1911 2.2198 2.2198 13.1994 13.1994 15.3760 15.3760 15.6437 15.6438 15.7753 15.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.1836 ( 1052 PWs) bands (ev): -11.5287 -11.5287 -11.5287 -11.5287 0.5274 0.5274 0.5274 0.5274 0.9750 0.9750 0.9750 0.9750 2.2053 2.2053 2.2053 2.2053 14.9329 14.9329 14.9333 14.9333 15.5139 15.5139 15.5139 15.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.0000 ( 1055 PWs) bands (ev): -10.8326 -10.8326 -10.5659 -10.5659 -0.9653 -0.9653 -0.8649 -0.8649 0.6727 0.6727 1.3286 1.3286 1.3839 1.3839 2.4674 2.4674 13.2889 13.2889 13.5166 13.5166 13.9221 13.9221 15.4969 15.4970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109 0.0918 ( 1056 PWs) bands (ev): -10.7954 -10.7954 -10.6070 -10.6070 -0.9508 -0.9508 -0.8799 -0.8799 0.9000 0.9000 1.3365 1.3365 1.3756 1.3756 2.1579 2.1579 13.3439 13.3439 13.8133 13.8133 14.2107 14.2107 15.5318 15.5318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.1836 ( 1050 PWs) bands (ev): -10.7031 -10.7031 -10.7031 -10.7031 -0.9155 -0.9155 -0.9155 -0.9155 1.3559 1.3559 1.3559 1.3559 1.4898 1.4898 1.4898 1.4898 13.5668 13.5668 13.5668 13.5668 15.4912 15.4912 15.4913 15.4913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.0000 ( 1053 PWs) bands (ev): -9.7394 -9.7394 -9.4924 -9.4924 -2.9632 -2.9632 -2.8289 -2.8289 0.6630 0.6630 0.7252 0.7252 1.9487 1.9487 3.5929 3.5929 11.1128 11.1128 11.9757 11.9757 14.8101 14.8101 15.2103 15.2103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997 0.0918 ( 1057 PWs) bands (ev): -9.7048 -9.7048 -9.5303 -9.5303 -2.9441 -2.9441 -2.8491 -2.8491 0.6720 0.6720 0.7161 0.7161 2.1606 2.1606 3.3155 3.3155 11.2115 11.2115 11.8263 11.8263 15.1751 15.1751 15.3289 15.3289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.1836 ( 1058 PWs) bands (ev): -9.6192 -9.6192 -9.6192 -9.6192 -2.8973 -2.8973 -2.8973 -2.8973 0.6939 0.6939 0.6939 0.6939 2.7063 2.7063 2.7064 2.7064 11.4953 11.4953 11.4953 11.4953 15.3286 15.3286 15.3286 15.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.0000 ( 1060 PWs) bands (ev): -8.4153 -8.4153 -8.1951 -8.1951 -4.8715 -4.8715 -4.7104 -4.7104 0.2461 0.2461 0.3118 0.3118 3.3879 3.3879 4.6968 4.6968 9.2341 9.2341 10.1547 10.1547 14.9455 14.9455 15.3374 15.3374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885 0.0918 ( 1059 PWs) bands (ev): -8.3843 -8.3843 -8.2286 -8.2286 -4.8488 -4.8488 -4.7350 -4.7350 0.2556 0.2556 0.3020 0.3020 3.5691 3.5691 4.4958 4.4958 9.3159 9.3159 9.9745 9.9745 15.0023 15.0023 15.2795 15.2795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.1836 ( 1060 PWs) bands (ev): -8.3077 -8.3077 -8.3077 -8.3077 -4.7927 -4.7927 -4.7927 -4.7927 0.2787 0.2787 0.2787 0.2787 4.0217 4.0217 4.0217 4.0217 9.5986 9.5986 9.5986 9.5986 15.1394 15.1394 15.1394 15.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.5774-0.0000 ( 1058 PWs) bands (ev): -7.2226 -7.2226 -7.1119 -7.1119 -6.1715 -6.1715 -6.0891 -6.0891 0.1046 0.1046 0.1713 0.1713 4.3701 4.3701 5.0527 5.0527 8.5229 8.5229 9.1217 9.1217 14.8690 14.8690 15.2839 15.2839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.5774 0.0918 ( 1062 PWs) bands (ev): -7.2040 -7.2040 -7.1253 -7.1253 -6.1644 -6.1644 -6.1057 -6.1057 0.1142 0.1142 0.1613 0.1613 4.4966 4.4966 4.9911 4.9911 8.5115 8.5115 8.9481 8.9481 14.9260 14.9260 15.2197 15.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.5774-0.1836 ( 1068 PWs) bands (ev): -7.1621 -7.1621 -7.1621 -7.1621 -6.1398 -6.1398 -6.1398 -6.1398 0.1374 0.1374 0.1374 0.1374 4.7757 4.7757 4.7757 4.7757 8.6395 8.6395 8.6395 8.6395 15.0685 15.0685 15.0686 15.0686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665-0.0000 ( 1057 PWs) bands (ev): -10.9709 -10.9709 -10.7017 -10.7017 -0.3036 -0.3036 -0.2526 -0.2526 0.5100 0.5100 0.9795 0.9795 1.0162 1.0162 2.3219 2.3219 13.3556 13.3556 13.7499 13.7499 14.2074 14.2074 16.7064 16.7064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665 0.0918 ( 1058 PWs) bands (ev): -10.9334 -10.9334 -10.7433 -10.7433 -0.2958 -0.2958 -0.2596 -0.2596 0.7391 0.7391 0.9842 0.9842 1.0103 1.0103 2.0087 2.0087 13.8135 13.8135 14.0040 14.0040 14.1594 14.1594 16.6995 16.6995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665-0.1836 ( 1058 PWs) bands (ev): -10.8403 -10.8403 -10.8403 -10.8403 -0.2774 -0.2774 -0.2774 -0.2774 0.9965 0.9965 0.9965 0.9965 1.3339 1.3339 1.3339 1.3339 13.9689 13.9689 13.9690 13.9690 15.6918 15.6918 15.6921 15.6921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.0000 ( 1051 PWs) bands (ev): -10.0114 -10.0114 -9.7595 -9.7595 -1.9313 -1.9313 -1.8371 -1.8371 -0.0491 -0.0491 0.0155 0.0155 1.6452 1.6452 3.3438 3.3438 11.8730 11.8730 12.4648 12.4648 14.5414 14.5414 16.8562 16.8562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553 0.0918 ( 1058 PWs) bands (ev): -9.9762 -9.9762 -9.7982 -9.7982 -1.9176 -1.9176 -1.8510 -1.8510 -0.0401 -0.0401 0.0056 0.0056 1.8623 1.8623 3.0541 3.0541 11.9540 11.9540 12.3733 12.3733 15.1535 15.1535 16.8874 16.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.1836 ( 1060 PWs) bands (ev): -9.8889 -9.8889 -9.8889 -9.8889 -1.8845 -1.8845 -1.8845 -1.8845 -0.0176 -0.0176 -0.0176 -0.0176 2.4233 2.4233 2.4233 2.4233 12.1593 12.1593 12.1593 12.1593 16.5512 16.5512 16.5516 16.5516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.0000 ( 1054 PWs) bands (ev): -8.8060 -8.8060 -8.5766 -8.5766 -3.7571 -3.7571 -3.6199 -3.6199 -0.6933 -0.6933 -0.6096 -0.6096 3.0212 3.0212 4.5131 4.5131 9.9448 9.9448 10.7075 10.7075 16.0104 16.0104 16.6243 16.6243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.0918 ( 1057 PWs) bands (ev): -8.7737 -8.7737 -8.6116 -8.6116 -3.7376 -3.7376 -3.6407 -3.6407 -0.6813 -0.6813 -0.6223 -0.6223 3.2176 3.2176 4.2681 4.2681 10.0378 10.0378 10.5811 10.5811 16.4580 16.4580 16.6801 16.6801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.1836 ( 1058 PWs) bands (ev): -8.6940 -8.6940 -8.6940 -8.6940 -3.6897 -3.6897 -3.6897 -3.6897 -0.6522 -0.6522 -0.6522 -0.6522 3.7190 3.7190 3.7190 3.7190 10.2938 10.2938 10.2938 10.2938 16.7668 16.7668 16.7671 16.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.5329-0.0000 ( 1055 PWs) bands (ev): -7.4275 -7.4275 -7.2388 -7.2388 -5.4706 -5.4706 -5.3190 -5.3190 -1.0041 -1.0041 -0.9140 -0.9140 4.4123 4.4123 5.3789 5.3789 8.5850 8.5850 9.1848 9.1848 16.4396 16.4396 16.9407 16.9407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.5329 0.0918 ( 1059 PWs) bands (ev): -7.4005 -7.4005 -7.2671 -7.2671 -5.4498 -5.4498 -5.3426 -5.3426 -0.9913 -0.9913 -0.9276 -0.9276 4.5635 4.5635 5.2567 5.2567 8.6086 8.6086 9.0475 9.0475 16.4996 16.4996 16.8484 16.8484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.5329-0.1836 ( 1052 PWs) bands (ev): -7.3344 -7.3344 -7.3344 -7.3344 -5.3975 -5.3975 -5.3975 -5.3975 -0.9597 -0.9597 -0.9597 -0.9597 4.9233 4.9233 4.9233 4.9233 8.7740 8.7740 8.7740 8.7740 16.6547 16.6547 16.6549 16.6549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.0000 ( 1055 PWs) bands (ev): -8.9384 -8.9384 -8.7064 -8.7064 -2.9633 -2.9633 -2.8921 -2.8921 -1.4190 -1.4190 -1.3658 -1.3658 2.8926 2.8926 4.4393 4.4393 10.3194 10.3194 10.8980 10.8980 15.8678 15.8678 18.4641 18.4641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997 0.0918 ( 1054 PWs) bands (ev): -8.9059 -8.9059 -8.7418 -8.7418 -2.9524 -2.9524 -2.9021 -2.9021 -1.4126 -1.4126 -1.3749 -1.3749 3.0937 3.0937 4.1810 4.1810 10.4051 10.4051 10.8124 10.8124 16.3375 16.3375 18.2133 18.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.1836 ( 1054 PWs) bands (ev): -8.8252 -8.8252 -8.8252 -8.8252 -2.9268 -2.9268 -2.9268 -2.9268 -1.3951 -1.3951 -1.3951 -1.3951 3.6097 3.6097 3.6097 3.6097 10.6095 10.6095 10.6095 10.6095 17.3534 17.3534 17.3540 17.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.4885-0.0000 ( 1056 PWs) bands (ev): -7.6501 -7.6501 -7.4452 -7.4452 -4.3817 -4.3817 -4.2601 -4.2601 -2.2216 -2.2216 -2.1312 -2.1312 4.3234 4.3234 5.5918 5.5918 8.7559 8.7559 9.3872 9.3872 17.4234 17.4234 18.4217 18.4217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.4885 0.0918 ( 1059 PWs) bands (ev): -7.6211 -7.6211 -7.4763 -7.4763 -4.3642 -4.3642 -4.2782 -4.2782 -2.2094 -2.2094 -2.1454 -2.1454 4.4975 4.4975 5.3944 5.3944 8.8375 8.8375 9.2843 9.2843 17.4740 17.4740 18.0942 18.0942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.4885-0.1836 ( 1046 PWs) bands (ev): -7.5497 -7.5497 -7.5497 -7.5497 -4.3214 -4.3214 -4.3214 -4.3214 -2.1783 -2.1783 -2.1783 -2.1783 4.9341 4.9341 4.9342 4.9342 9.0519 9.0519 9.0519 9.0519 17.6273 17.6273 17.6283 17.6283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.5774-0.0000 ( 1056 PWs) bands (ev): -6.5019 -6.5019 -6.3987 -6.3987 -5.5401 -5.5401 -5.4845 -5.4845 -2.4487 -2.4487 -2.3435 -2.3435 5.3836 5.3836 6.0386 6.0386 8.2070 8.2070 8.2582 8.2582 18.2927 18.2927 18.7681 18.7683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.5774 0.0918 ( 1051 PWs) bands (ev): -6.4846 -6.4846 -6.4112 -6.4112 -5.5362 -5.5362 -5.4964 -5.4964 -2.4340 -2.4340 -2.3596 -2.3596 5.5122 5.5122 5.9906 5.9906 8.1652 8.1652 8.1788 8.1788 17.8794 17.8794 17.9534 17.9534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.5774-0.1836 ( 1044 PWs) bands (ev): -6.4454 -6.4454 -6.4454 -6.4454 -5.5203 -5.5203 -5.5202 -5.5202 -2.3975 -2.3975 -2.3974 -2.3974 5.7916 5.7916 5.7916 5.7916 8.1122 8.1122 8.1122 8.1122 17.6010 17.6010 17.6021 17.6021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077 0.5329-0.0000 ( 1051 PWs) bands (ev): -6.3600 -6.3600 -6.1961 -6.1961 -5.0669 -5.0669 -4.9776 -4.9776 -3.3288 -3.3288 -3.2817 -3.2817 5.7362 5.7362 6.6792 6.6792 7.4843 7.4843 8.1668 8.1668 18.2750 18.2750 18.3362 18.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077 0.5329 0.0918 ( 1051 PWs) bands (ev): -6.3363 -6.3363 -6.2204 -6.2204 -5.0537 -5.0537 -4.9905 -4.9905 -3.3241 -3.3241 -3.2907 -3.2907 5.8847 5.8847 6.5610 6.5610 7.5665 7.5665 8.0350 8.0350 17.5967 17.5967 17.7025 17.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077 0.5329-0.1836 ( 1048 PWs) bands (ev): -6.2787 -6.2787 -6.2787 -6.2787 -5.0220 -5.0220 -5.0220 -5.0220 -3.3096 -3.3096 -3.3096 -3.3096 6.2368 6.2368 6.2368 6.2368 7.7778 7.7778 7.7778 7.7778 17.2924 17.2925 17.2932 17.2932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0888-0.0918 ( 1061 PWs) bands (ev): -12.4656 -12.4656 -12.2557 -12.2557 -1.0987 -1.0987 0.2673 0.2673 3.4094 3.4094 3.4317 3.4317 3.6775 3.6775 3.6962 3.6962 12.2064 12.2064 15.4133 15.4134 15.4817 15.4817 15.9671 15.9672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1776-0.0918 ( 1058 PWs) bands (ev): -12.0447 -12.0447 -11.8404 -11.8404 -0.5904 -0.5904 0.7516 0.7516 1.9632 1.9632 2.0050 2.0050 2.9672 2.9672 2.9943 2.9943 12.7020 12.7020 15.3557 15.3557 15.4958 15.4958 16.5385 16.5388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665-0.0918 ( 1050 PWs) bands (ev): -11.3480 -11.3480 -11.1525 -11.1525 0.0622 0.0622 0.1259 0.1259 0.2452 0.2452 1.5421 1.5421 2.1428 2.1428 2.1754 2.1754 13.5017 13.5017 14.6076 14.6076 14.9560 14.9560 15.1182 15.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3553-0.0918 ( 1049 PWs) bands (ev): -10.3835 -10.3835 -10.2004 -10.2004 -1.9821 -1.9821 -1.8955 -1.8955 1.3785 1.3785 1.4107 1.4107 1.4469 1.4469 2.6000 2.6000 12.3631 12.3631 12.9553 12.9553 14.5624 14.5624 14.8042 14.8042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4441-0.0918 ( 1058 PWs) bands (ev): -9.1685 -9.1685 -9.0011 -9.0011 -3.9849 -3.9849 -3.8772 -3.8772 0.8804 0.8804 0.9183 0.9183 2.7420 2.7420 3.8147 3.8147 10.2314 10.2314 10.9385 10.9385 14.4860 14.4860 14.7324 14.7324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5329-0.0918 ( 1058 PWs) bands (ev): -7.7731 -7.7731 -7.6345 -7.6345 -5.7794 -5.7794 -5.6652 -5.6652 0.6045 0.6045 0.6433 0.6433 4.0691 4.0691 4.7617 4.7617 8.7242 8.7242 9.3196 9.3196 14.3384 14.3384 14.6156 14.6156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0769 0.2221-0.0918 ( 1054 PWs) bands (ev): -11.6261 -11.6261 -11.4270 -11.4270 -0.0873 -0.0873 0.9521 0.9521 0.9966 0.9966 1.2296 1.2296 2.1911 2.1911 2.2198 2.2198 13.1994 13.1994 15.3760 15.3760 15.6436 15.6437 15.7752 15.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0769 0.3109-0.0918 ( 1056 PWs) bands (ev): -10.7954 -10.7954 -10.6070 -10.6070 -0.9508 -0.9508 -0.8799 -0.8799 0.9000 0.9000 1.3365 1.3365 1.3756 1.3756 2.1579 2.1579 13.3439 13.3439 13.8133 13.8133 14.2107 14.2107 15.5318 15.5318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0769 0.3997-0.0918 ( 1057 PWs) bands (ev): -9.7048 -9.7048 -9.5303 -9.5303 -2.9441 -2.9441 -2.8491 -2.8491 0.6720 0.6720 0.7161 0.7161 2.1606 2.1606 3.3155 3.3155 11.2115 11.2115 11.8263 11.8263 15.1751 15.1751 15.3289 15.3289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0769 0.4885-0.0918 ( 1059 PWs) bands (ev): -8.3843 -8.3843 -8.2286 -8.2286 -4.8488 -4.8488 -4.7350 -4.7350 0.2556 0.2556 0.3020 0.3020 3.5691 3.5691 4.4958 4.4958 9.3159 9.3159 9.9745 9.9745 15.0023 15.0023 15.2795 15.2795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1538 0.3553-0.0918 ( 1058 PWs) bands (ev): -9.9762 -9.9762 -9.7982 -9.7982 -1.9176 -1.9176 -1.8510 -1.8510 -0.0401 -0.0401 0.0056 0.0056 1.8623 1.8623 3.0541 3.0541 11.9540 11.9540 12.3733 12.3733 15.1535 15.1535 16.8874 16.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1538 0.4441-0.0918 ( 1057 PWs) bands (ev): -8.7737 -8.7737 -8.6116 -8.6116 -3.7376 -3.7376 -3.6407 -3.6407 -0.6813 -0.6813 -0.6223 -0.6223 3.2176 3.2176 4.2681 4.2681 10.0378 10.0378 10.5811 10.5811 16.4580 16.4580 16.6801 16.6801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1538 0.5329-0.0918 ( 1059 PWs) bands (ev): -7.4005 -7.4005 -7.2671 -7.2671 -5.4498 -5.4498 -5.3426 -5.3426 -0.9913 -0.9913 -0.9276 -0.9276 4.5635 4.5635 5.2567 5.2567 8.6086 8.6086 9.0475 9.0475 16.4996 16.4996 16.8484 16.8484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2308 0.4885-0.0918 ( 1059 PWs) bands (ev): -7.6211 -7.6211 -7.4763 -7.4763 -4.3642 -4.3642 -4.2782 -4.2782 -2.2094 -2.2094 -2.1454 -2.1454 4.4975 4.4975 5.3944 5.3944 8.8375 8.8375 9.2843 9.2843 17.4740 17.4740 18.0942 18.0942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.9941 ev ! total energy = -49.70835907 Ry Harris-Foulkes estimate = -49.70835907 Ry estimated scf accuracy < 4.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -10.79450565 Ry hartree contribution = 13.50425599 Ry xc contribution = -18.57282514 Ry ewald contribution = -33.84528428 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file C.save init_run : 0.56s CPU 0.74s WALL ( 1 calls) electrons : 11.34s CPU 13.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.61s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 10.13s CPU 11.56s WALL ( 7 calls) sum_band : 1.16s CPU 1.21s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.01s WALL ( 8 calls) newd : 0.01s CPU 0.02s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 1155 calls) cegterg : 9.94s CPU 10.31s WALL ( 539 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.14s WALL ( 539 calls) addusdens : 0.01s CPU 0.01s WALL ( 7 calls) Called by *egterg: h_psi : 5.22s CPU 5.55s WALL ( 2187 calls) s_psi : 0.14s CPU 0.12s WALL ( 2187 calls) g_psi : 0.00s CPU 0.01s WALL ( 1571 calls) cdiaghg : 4.24s CPU 4.35s WALL ( 2110 calls) cegterg:over : 0.26s CPU 0.25s WALL ( 1571 calls) cegterg:upda : 0.17s CPU 0.19s WALL ( 1571 calls) cegterg:last : 0.08s CPU 0.08s WALL ( 539 calls) cdiaghg:chol : 0.26s CPU 0.24s WALL ( 2110 calls) cdiaghg:inve : 0.04s CPU 0.05s WALL ( 2110 calls) cdiaghg:para : 0.28s CPU 0.31s WALL ( 4220 calls) Called by h_psi: h_psi:vloc : 4.78s CPU 5.12s WALL ( 2187 calls) h_psi:vnl : 0.42s CPU 0.42s WALL ( 2187 calls) add_vuspsi : 0.17s CPU 0.16s WALL ( 2187 calls) General routines calbec : 0.32s CPU 0.33s WALL ( 2726 calls) fft : 0.02s CPU 0.03s WALL ( 232 calls) ffts : 0.00s CPU 0.00s WALL ( 60 calls) fftw : 5.36s CPU 5.66s WALL ( 171300 calls) interpolate : 0.00s CPU 0.01s WALL ( 60 calls) Parallel routines fft_scatter : 2.98s CPU 3.08s WALL ( 171592 calls) PWSCF : 13.29s CPU 20.04s WALL This run was terminated on: 17:11:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=