Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:13:58 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 8 7 2 202 139 26 Max 9 8 3 213 147 31 Sum 313 253 85 7511 5203 989 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 4.4333 a.u. unit-cell volume = 122.4842 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 4.433297 celldm(2)= 1.000000 celldm(3)= 1.623188 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 1.623188 ) 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 0.616071 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Fe 8.00 55.84500 Fe( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8115942 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8115942 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8115942 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8115942 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8115942 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8115942 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8115942 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8115942 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8115942 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8115942 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8115942 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8115942 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0008453 k( 2) = ( 0.0000000 0.0000000 0.0880102), wk = 0.0016906 k( 3) = ( 0.0000000 0.0000000 0.1760204), wk = 0.0016906 k( 4) = ( 0.0000000 0.0000000 0.2640306), wk = 0.0016906 k( 5) = ( 0.0000000 0.0888231 -0.0000000), wk = 0.0050719 k( 6) = ( 0.0000000 0.0888231 0.0880102), wk = 0.0101437 k( 7) = ( 0.0000000 0.0888231 0.1760204), wk = 0.0101437 k( 8) = ( 0.0000000 0.0888231 0.2640306), wk = 0.0101437 k( 9) = ( 0.0000000 0.1776462 -0.0000000), wk = 0.0050719 k( 10) = ( 0.0000000 0.1776462 0.0880102), wk = 0.0101437 k( 11) = ( 0.0000000 0.1776462 0.1760204), wk = 0.0101437 k( 12) = ( 0.0000000 0.1776462 0.2640306), wk = 0.0101437 k( 13) = ( 0.0000000 0.2664694 -0.0000000), wk = 0.0050719 k( 14) = ( 0.0000000 0.2664694 0.0880102), wk = 0.0101437 k( 15) = ( 0.0000000 0.2664694 0.1760204), wk = 0.0101437 k( 16) = ( 0.0000000 0.2664694 0.2640306), wk = 0.0101437 k( 17) = ( 0.0000000 0.3552925 -0.0000000), wk = 0.0050719 k( 18) = ( 0.0000000 0.3552925 0.0880102), wk = 0.0101437 k( 19) = ( 0.0000000 0.3552925 0.1760204), wk = 0.0101437 k( 20) = ( 0.0000000 0.3552925 0.2640306), wk = 0.0101437 k( 21) = ( 0.0000000 0.4441156 -0.0000000), wk = 0.0050719 k( 22) = ( 0.0000000 0.4441156 0.0880102), wk = 0.0101437 k( 23) = ( 0.0000000 0.4441156 0.1760204), wk = 0.0101437 k( 24) = ( 0.0000000 0.4441156 0.2640306), wk = 0.0101437 k( 25) = ( 0.0000000 0.5329387 -0.0000000), wk = 0.0050719 k( 26) = ( 0.0000000 0.5329387 0.0880102), wk = 0.0101437 k( 27) = ( 0.0000000 0.5329387 0.1760204), wk = 0.0101437 k( 28) = ( 0.0000000 0.5329387 0.2640306), wk = 0.0101437 k( 29) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0050719 k( 30) = ( 0.0769231 0.1332347 0.0880102), wk = 0.0101437 k( 31) = ( 0.0769231 0.1332347 0.1760204), wk = 0.0101437 k( 32) = ( 0.0769231 0.1332347 0.2640306), wk = 0.0101437 k( 33) = ( 0.0769231 0.2220578 -0.0000000), wk = 0.0101437 k( 34) = ( 0.0769231 0.2220578 0.0880102), wk = 0.0202874 k( 35) = ( 0.0769231 0.2220578 0.1760204), wk = 0.0202874 k( 36) = ( 0.0769231 0.2220578 0.2640306), wk = 0.0202874 k( 37) = ( 0.0769231 0.3108809 -0.0000000), wk = 0.0101437 k( 38) = ( 0.0769231 0.3108809 0.0880102), wk = 0.0202874 k( 39) = ( 0.0769231 0.3108809 0.1760204), wk = 0.0202874 k( 40) = ( 0.0769231 0.3108809 0.2640306), wk = 0.0202874 k( 41) = ( 0.0769231 0.3997040 -0.0000000), wk = 0.0101437 k( 42) = ( 0.0769231 0.3997040 0.0880102), wk = 0.0202874 k( 43) = ( 0.0769231 0.3997040 0.1760204), wk = 0.0202874 k( 44) = ( 0.0769231 0.3997040 0.2640306), wk = 0.0202874 k( 45) = ( 0.0769231 0.4885272 -0.0000000), wk = 0.0101437 k( 46) = ( 0.0769231 0.4885272 0.0880102), wk = 0.0202874 k( 47) = ( 0.0769231 0.4885272 0.1760204), wk = 0.0202874 k( 48) = ( 0.0769231 0.4885272 0.2640306), wk = 0.0202874 k( 49) = ( 0.0769231 0.5773503 -0.0000000), wk = 0.0050719 k( 50) = ( 0.0769231 0.5773503 0.0880102), wk = 0.0101437 k( 51) = ( 0.0769231 0.5773503 0.1760204), wk = 0.0101437 k( 52) = ( 0.0769231 0.5773503 0.2640306), wk = 0.0101437 k( 53) = ( 0.1538462 0.2664694 -0.0000000), wk = 0.0050719 k( 54) = ( 0.1538462 0.2664694 0.0880102), wk = 0.0101437 k( 55) = ( 0.1538462 0.2664694 0.1760204), wk = 0.0101437 k( 56) = ( 0.1538462 0.2664694 0.2640306), wk = 0.0101437 k( 57) = ( 0.1538462 0.3552925 -0.0000000), wk = 0.0101437 k( 58) = ( 0.1538462 0.3552925 0.0880102), wk = 0.0202874 k( 59) = ( 0.1538462 0.3552925 0.1760204), wk = 0.0202874 k( 60) = ( 0.1538462 0.3552925 0.2640306), wk = 0.0202874 k( 61) = ( 0.1538462 0.4441156 -0.0000000), wk = 0.0101437 k( 62) = ( 0.1538462 0.4441156 0.0880102), wk = 0.0202874 k( 63) = ( 0.1538462 0.4441156 0.1760204), wk = 0.0202874 k( 64) = ( 0.1538462 0.4441156 0.2640306), wk = 0.0202874 k( 65) = ( 0.1538462 0.5329387 -0.0000000), wk = 0.0101437 k( 66) = ( 0.1538462 0.5329387 0.0880102), wk = 0.0202874 k( 67) = ( 0.1538462 0.5329387 0.1760204), wk = 0.0202874 k( 68) = ( 0.1538462 0.5329387 0.2640306), wk = 0.0202874 k( 69) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0050719 k( 70) = ( 0.2307692 0.3997040 0.0880102), wk = 0.0101437 k( 71) = ( 0.2307692 0.3997040 0.1760204), wk = 0.0101437 k( 72) = ( 0.2307692 0.3997040 0.2640306), wk = 0.0101437 k( 73) = ( 0.2307692 0.4885272 -0.0000000), wk = 0.0101437 k( 74) = ( 0.2307692 0.4885272 0.0880102), wk = 0.0202874 k( 75) = ( 0.2307692 0.4885272 0.1760204), wk = 0.0202874 k( 76) = ( 0.2307692 0.4885272 0.2640306), wk = 0.0202874 k( 77) = ( 0.2307692 0.5773503 -0.0000000), wk = 0.0050719 k( 78) = ( 0.2307692 0.5773503 0.0880102), wk = 0.0101437 k( 79) = ( 0.2307692 0.5773503 0.1760204), wk = 0.0101437 k( 80) = ( 0.2307692 0.5773503 0.2640306), wk = 0.0101437 k( 81) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0050719 k( 82) = ( 0.3076923 0.5329387 0.0880102), wk = 0.0101437 k( 83) = ( 0.3076923 0.5329387 0.1760204), wk = 0.0101437 k( 84) = ( 0.3076923 0.5329387 0.2640306), wk = 0.0101437 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0008453 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0016906 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0016906 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0016906 k( 5) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0050719 k( 6) = ( 0.0000000 0.0769231 0.1428571), wk = 0.0101437 k( 7) = ( 0.0000000 0.0769231 0.2857143), wk = 0.0101437 k( 8) = ( 0.0000000 0.0769231 0.4285714), wk = 0.0101437 k( 9) = ( 0.0000000 0.1538462 -0.0000000), wk = 0.0050719 k( 10) = ( 0.0000000 0.1538462 0.1428571), wk = 0.0101437 k( 11) = ( 0.0000000 0.1538462 0.2857143), wk = 0.0101437 k( 12) = ( 0.0000000 0.1538462 0.4285714), wk = 0.0101437 k( 13) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0050719 k( 14) = ( 0.0000000 0.2307692 0.1428571), wk = 0.0101437 k( 15) = ( 0.0000000 0.2307692 0.2857143), wk = 0.0101437 k( 16) = ( 0.0000000 0.2307692 0.4285714), wk = 0.0101437 k( 17) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0050719 k( 18) = ( 0.0000000 0.3076923 0.1428571), wk = 0.0101437 k( 19) = ( 0.0000000 0.3076923 0.2857143), wk = 0.0101437 k( 20) = ( 0.0000000 0.3076923 0.4285714), wk = 0.0101437 k( 21) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0050719 k( 22) = ( 0.0000000 0.3846154 0.1428571), wk = 0.0101437 k( 23) = ( 0.0000000 0.3846154 0.2857143), wk = 0.0101437 k( 24) = ( 0.0000000 0.3846154 0.4285714), wk = 0.0101437 k( 25) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0050719 k( 26) = ( 0.0000000 0.4615385 0.1428571), wk = 0.0101437 k( 27) = ( 0.0000000 0.4615385 0.2857143), wk = 0.0101437 k( 28) = ( 0.0000000 0.4615385 0.4285714), wk = 0.0101437 k( 29) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0050719 k( 30) = ( 0.0769231 0.0769231 0.1428571), wk = 0.0101437 k( 31) = ( 0.0769231 0.0769231 0.2857143), wk = 0.0101437 k( 32) = ( 0.0769231 0.0769231 0.4285714), wk = 0.0101437 k( 33) = ( 0.0769231 0.1538462 0.0000000), wk = 0.0101437 k( 34) = ( 0.0769231 0.1538462 0.1428571), wk = 0.0202874 k( 35) = ( 0.0769231 0.1538462 0.2857143), wk = 0.0202874 k( 36) = ( 0.0769231 0.1538462 0.4285714), wk = 0.0202874 k( 37) = ( 0.0769231 0.2307692 -0.0000000), wk = 0.0101437 k( 38) = ( 0.0769231 0.2307692 0.1428571), wk = 0.0202874 k( 39) = ( 0.0769231 0.2307692 0.2857143), wk = 0.0202874 k( 40) = ( 0.0769231 0.2307692 0.4285714), wk = 0.0202874 k( 41) = ( 0.0769231 0.3076923 0.0000000), wk = 0.0101437 k( 42) = ( 0.0769231 0.3076923 0.1428571), wk = 0.0202874 k( 43) = ( 0.0769231 0.3076923 0.2857143), wk = 0.0202874 k( 44) = ( 0.0769231 0.3076923 0.4285714), wk = 0.0202874 k( 45) = ( 0.0769231 0.3846154 0.0000000), wk = 0.0101437 k( 46) = ( 0.0769231 0.3846154 0.1428571), wk = 0.0202874 k( 47) = ( 0.0769231 0.3846154 0.2857143), wk = 0.0202874 k( 48) = ( 0.0769231 0.3846154 0.4285714), wk = 0.0202874 k( 49) = ( 0.0769231 0.4615385 0.0000000), wk = 0.0050719 k( 50) = ( 0.0769231 0.4615385 0.1428571), wk = 0.0101437 k( 51) = ( 0.0769231 0.4615385 0.2857143), wk = 0.0101437 k( 52) = ( 0.0769231 0.4615385 0.4285714), wk = 0.0101437 k( 53) = ( 0.1538462 0.1538462 0.0000000), wk = 0.0050719 k( 54) = ( 0.1538462 0.1538462 0.1428571), wk = 0.0101437 k( 55) = ( 0.1538462 0.1538462 0.2857143), wk = 0.0101437 k( 56) = ( 0.1538462 0.1538462 0.4285714), wk = 0.0101437 k( 57) = ( 0.1538462 0.2307692 0.0000000), wk = 0.0101437 k( 58) = ( 0.1538462 0.2307692 0.1428571), wk = 0.0202874 k( 59) = ( 0.1538462 0.2307692 0.2857143), wk = 0.0202874 k( 60) = ( 0.1538462 0.2307692 0.4285714), wk = 0.0202874 k( 61) = ( 0.1538462 0.3076923 0.0000000), wk = 0.0101437 k( 62) = ( 0.1538462 0.3076923 0.1428571), wk = 0.0202874 k( 63) = ( 0.1538462 0.3076923 0.2857143), wk = 0.0202874 k( 64) = ( 0.1538462 0.3076923 0.4285714), wk = 0.0202874 k( 65) = ( 0.1538462 0.3846154 0.0000000), wk = 0.0101437 k( 66) = ( 0.1538462 0.3846154 0.1428571), wk = 0.0202874 k( 67) = ( 0.1538462 0.3846154 0.2857143), wk = 0.0202874 k( 68) = ( 0.1538462 0.3846154 0.4285714), wk = 0.0202874 k( 69) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0050719 k( 70) = ( 0.2307692 0.2307692 0.1428571), wk = 0.0101437 k( 71) = ( 0.2307692 0.2307692 0.2857143), wk = 0.0101437 k( 72) = ( 0.2307692 0.2307692 0.4285714), wk = 0.0101437 k( 73) = ( 0.2307692 0.3076923 0.0000000), wk = 0.0101437 k( 74) = ( 0.2307692 0.3076923 0.1428571), wk = 0.0202874 k( 75) = ( 0.2307692 0.3076923 0.2857143), wk = 0.0202874 k( 76) = ( 0.2307692 0.3076923 0.4285714), wk = 0.0202874 k( 77) = ( 0.2307692 0.3846154 0.0000000), wk = 0.0050719 k( 78) = ( 0.2307692 0.3846154 0.1428571), wk = 0.0101437 k( 79) = ( 0.2307692 0.3846154 0.2857143), wk = 0.0101437 k( 80) = ( 0.2307692 0.3846154 0.4285714), wk = 0.0101437 k( 81) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0050719 k( 82) = ( 0.3076923 0.3076923 0.1428571), wk = 0.0101437 k( 83) = ( 0.3076923 0.3076923 0.2857143), wk = 0.0101437 k( 84) = ( 0.3076923 0.3076923 0.4285714), wk = 0.0101437 Dense grid: 7511 G-vectors FFT dimensions: ( 24, 24, 36) Smooth grid: 5203 G-vectors FFT dimensions: ( 20, 20, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 48, 24) NL pseudopotentials 0.02 Mb ( 24, 68) Each V/rho on FFT grid 0.01 Mb ( 576) Each G-vector array 0.00 Mb ( 213) G-vector shells 0.00 Mb ( 111) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 48, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Arrays for rho mixing 0.07 Mb ( 576, 8) Initial potential from superposition of free atoms starting charge 15.99893, renormalised to 16.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 10.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 3.5 secs total energy = -122.30396385 Ry Harris-Foulkes estimate = -122.50736197 Ry estimated scf accuracy < 0.26739507 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 3.0 total cpu time spent up to now is 5.5 secs total energy = -122.35568733 Ry Harris-Foulkes estimate = -122.54055165 Ry estimated scf accuracy < 0.39479079 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 2.1 total cpu time spent up to now is 7.1 secs total energy = -122.43636623 Ry Harris-Foulkes estimate = -122.43687195 Ry estimated scf accuracy < 0.00111948 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-06, avg # of iterations = 3.5 total cpu time spent up to now is 9.4 secs total energy = -122.43724699 Ry Harris-Foulkes estimate = -122.43724789 Ry estimated scf accuracy < 0.00000644 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-08, avg # of iterations = 2.9 total cpu time spent up to now is 11.3 secs total energy = -122.43724843 Ry Harris-Foulkes estimate = -122.43724955 Ry estimated scf accuracy < 0.00000281 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.2 total cpu time spent up to now is 12.9 secs total energy = -122.43724894 Ry Harris-Foulkes estimate = -122.43724902 Ry estimated scf accuracy < 0.00000018 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 2.7 total cpu time spent up to now is 14.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 639 PWs) bands (ev): 7.8045 7.8045 11.7919 11.7919 15.5047 15.5047 15.5073 15.5073 15.6233 15.6233 16.0127 16.0127 16.1387 16.1387 16.6441 16.6441 16.7085 16.7085 17.6556 17.6556 18.3367 18.3367 18.4098 18.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.0880 ( 639 PWs) bands (ev): 8.0448 8.0448 11.7677 11.7677 15.4139 15.4139 15.4411 15.4411 15.5466 15.5466 15.9295 15.9295 16.0475 16.0475 16.8387 16.8387 16.8892 16.8892 16.9843 16.9843 18.3281 18.3281 18.3940 18.3940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1760 ( 652 PWs) bands (ev): 8.7355 8.7355 11.5588 11.5588 15.1894 15.1894 15.3584 15.3584 15.4508 15.4508 15.7288 15.7288 15.7518 15.7518 15.8371 15.8371 17.2551 17.2551 17.2925 17.2925 18.2553 18.2553 18.3075 18.3075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2640 ( 646 PWs) bands (ev): 9.7652 9.7652 10.8590 10.8590 14.9648 14.9648 15.0225 15.0225 15.3778 15.3778 15.4666 15.4666 15.5157 15.5157 15.6095 15.6095 17.6966 17.6966 17.7317 17.7317 18.0492 18.0492 18.0899 18.0899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 641 PWs) bands (ev): 8.0492 8.0492 11.9621 11.9621 15.2005 15.2005 15.7062 15.7062 15.8184 15.8184 15.9805 15.9805 16.2255 16.2255 16.3469 16.3469 16.5745 16.5745 16.7851 16.7851 18.4183 18.4183 19.6877 19.6877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.0880 ( 644 PWs) bands (ev): 8.2852 8.2852 11.9471 11.9471 15.1951 15.1951 15.5807 15.5807 15.6498 15.6498 15.7298 15.7298 16.1149 16.1149 16.3744 16.3744 16.7830 16.7830 16.8552 16.8552 18.3968 18.3968 19.2751 19.2751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.1760 ( 647 PWs) bands (ev): 8.9639 8.9639 11.7580 11.7580 15.1259 15.1259 15.1765 15.1765 15.2759 15.2759 15.5340 15.5340 15.8843 15.8843 16.0165 16.0165 17.2202 17.2202 17.2772 17.2772 18.2960 18.2960 18.6899 18.6899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.2640 ( 651 PWs) bands (ev): 9.9780 9.9780 11.0636 11.0636 14.7387 14.7387 14.8589 14.8589 15.3603 15.3603 15.5517 15.5517 15.6009 15.6009 15.7103 15.7103 17.6821 17.6821 17.7716 17.7716 18.0594 18.0594 18.2351 18.2351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 642 PWs) bands (ev): 8.7535 8.7535 12.3950 12.3950 14.7863 14.7863 15.1935 15.1935 15.7291 15.7291 16.1384 16.1384 16.2146 16.2146 16.3253 16.3253 16.4994 16.4994 16.6097 16.6097 18.5173 18.5173 21.4655 21.4655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776 0.0880 ( 647 PWs) bands (ev): 8.9738 8.9738 12.4105 12.4105 14.8186 14.8186 14.8773 14.8773 15.5972 15.5972 15.9519 15.9519 16.0683 16.0683 16.4430 16.4430 16.7105 16.7105 16.8262 16.8262 18.4770 18.4770 20.7287 20.7287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776 0.1760 ( 644 PWs) bands (ev): 9.6070 9.6070 12.2831 12.2831 14.3569 14.3569 14.9418 14.9418 15.1573 15.1573 15.8287 15.8287 15.9069 15.9069 16.2599 16.2599 17.1588 17.1588 17.3314 17.3314 18.3311 18.3311 19.5616 19.5616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776 0.2640 ( 645 PWs) bands (ev): 10.5571 10.5571 11.5997 11.5997 14.2782 14.2782 14.6348 14.6348 15.2184 15.2184 15.5659 15.5659 15.8688 15.8688 16.0306 16.0306 17.6367 17.6367 17.9386 17.9386 18.0478 18.0478 18.6507 18.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.0000 ( 640 PWs) bands (ev): 9.8135 9.8135 12.8026 12.8026 14.1749 14.1749 14.4562 14.4562 15.5380 15.5380 16.0015 16.0015 16.2217 16.2217 16.7666 16.7666 16.8119 16.8119 17.1638 17.1638 18.6153 18.6153 23.3843 23.3843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665 0.0880 ( 640 PWs) bands (ev): 9.9951 9.9951 12.8618 12.8618 13.9895 13.9895 14.5240 14.5240 15.3748 15.3748 16.0065 16.0065 16.1320 16.1320 16.8735 16.8735 17.0108 17.0108 17.1166 17.1166 18.5551 18.5551 22.2285 22.2285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665 0.1760 ( 637 PWs) bands (ev): 10.5130 10.5130 12.8070 12.8070 13.7224 13.7224 14.6600 14.6600 15.0625 15.0625 15.9063 15.9063 16.0821 16.0821 16.7723 16.7723 17.2993 17.2993 17.4983 17.4983 18.3687 18.3687 20.5422 20.5422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8701 0.8701 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665 0.2640 ( 647 PWs) bands (ev): 11.2832 11.2832 12.1511 12.1511 13.9642 13.9642 14.4191 14.4191 15.1637 15.1637 15.5542 15.5542 16.2462 16.2462 16.4985 16.4985 17.6802 17.6802 18.0606 18.0606 18.2038 18.2038 19.1869 19.1869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 642 PWs) bands (ev): 10.9927 10.9927 12.7862 12.7862 13.3876 13.3876 14.4631 14.4631 15.5957 15.5957 15.7293 15.7293 15.9516 15.9516 17.5326 17.5326 17.6066 17.6066 17.8113 17.8113 18.6869 18.6869 25.3954 25.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3491 0.3491 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553 0.0880 ( 644 PWs) bands (ev): 11.0814 11.0814 12.8439 12.8439 13.3708 13.3708 14.4321 14.4321 15.4379 15.4379 15.8022 15.8022 16.1850 16.1850 17.5559 17.5559 17.6172 17.6172 17.7210 17.7210 18.6170 18.6170 23.5979 23.5979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0881 0.0881 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553 0.1760 ( 645 PWs) bands (ev): 11.3443 11.3443 12.7494 12.7494 13.4459 13.4459 14.4180 14.4180 15.3608 15.3608 16.0621 16.0621 16.3305 16.3305 17.3562 17.3562 17.7545 17.7545 17.8164 17.8164 18.4368 18.4368 21.4879 21.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2640 ( 650 PWs) bands (ev): 11.7634 11.7634 12.2829 12.2829 13.8097 13.8097 14.2109 14.2109 15.6468 15.6468 16.0849 16.0849 16.4613 16.4613 16.9248 16.9248 17.9582 17.9582 18.1985 18.1985 18.5267 18.5267 19.7644 19.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 652 PWs) bands (ev): 11.8606 11.8606 12.5387 12.5387 12.8527 12.8527 14.7797 14.7797 15.4711 15.4711 15.7339 15.7339 15.9283 15.9283 18.1896 18.1896 18.3967 18.3967 18.7217 18.7217 18.8033 18.8033 25.7851 25.7851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4441 0.0880 ( 647 PWs) bands (ev): 11.7671 11.7671 12.5073 12.5073 13.1696 13.1696 14.3453 14.3453 15.5920 15.5920 15.8710 15.8710 16.3676 16.3676 18.2066 18.2066 18.2424 18.2424 18.6376 18.6376 18.7068 18.7068 24.2993 24.2993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4441 0.1760 ( 650 PWs) bands (ev): 11.7033 11.7033 12.4701 12.4701 13.4422 13.4422 14.0953 14.0953 15.9022 15.9022 15.9961 15.9961 17.2624 17.2624 17.7693 17.7693 18.2828 18.2828 18.3541 18.3541 18.6051 18.6051 22.2316 22.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4441 0.2640 ( 647 PWs) bands (ev): 11.8445 11.8445 12.1699 12.1699 13.6650 13.6650 13.9826 13.9826 16.4524 16.4524 16.5231 16.5231 17.1291 17.1291 17.2365 17.2365 18.3820 18.3820 18.4930 18.4930 18.9357 18.9357 20.3899 20.3899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 660 PWs) bands (ev): 12.1373 12.1373 12.4216 12.4216 12.5827 12.5827 15.2031 15.2031 15.3529 15.3529 15.6135 15.6135 16.1293 16.1293 18.5615 18.5615 18.7247 18.7247 18.8084 18.8084 20.2611 20.2611 23.6261 23.6261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5329 0.0880 ( 650 PWs) bands (ev): 11.9431 11.9431 12.2494 12.2494 13.1895 13.1895 14.3322 14.3322 15.4884 15.4884 16.1074 16.1074 16.6811 16.6811 18.4491 18.4491 18.6279 18.6279 18.8087 18.8087 20.0017 20.0017 23.2576 23.2576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5329 0.1760 ( 645 PWs) bands (ev): 11.7247 11.7247 12.3015 12.3015 13.5800 13.5800 13.8350 13.8350 15.8733 15.8733 16.2647 16.2647 17.9123 17.9123 18.0422 18.0422 18.6418 18.6418 18.7799 18.7799 19.2545 19.2545 22.2519 22.2519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5329 0.2640 ( 646 PWs) bands (ev): 11.7891 11.7891 12.0748 12.0748 13.5791 13.5791 13.8370 13.8370 16.4709 16.4709 17.0118 17.0118 17.1926 17.1926 18.1539 18.1539 18.6856 18.6856 18.7373 18.7373 19.4740 19.4740 20.9098 20.9098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0769 0.1332-0.0000 ( 643 PWs) bands (ev): 8.5246 8.5246 12.2691 12.2691 14.8853 14.8853 15.5244 15.5244 15.8371 15.8371 15.9909 15.9909 16.0532 16.0532 16.2666 16.2666 16.5120 16.5120 16.6841 16.6841 18.4764 18.4764 20.9767 20.9767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332 0.0880 ( 640 PWs) bands (ev): 8.7508 8.7508 12.2745 12.2745 14.9139 14.9139 15.1311 15.1311 15.6558 15.6558 15.8739 15.8739 16.0275 16.0275 16.3394 16.3394 16.7361 16.7361 16.8395 16.8395 18.4447 18.4447 20.3316 20.3316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332 0.1760 ( 645 PWs) bands (ev): 9.4013 9.4013 12.1265 12.1265 14.5594 14.5594 15.0173 15.0173 15.1810 15.1810 15.7546 15.7546 15.9129 15.9129 16.1515 16.1515 17.2086 17.2086 17.2769 17.2769 18.3187 18.3187 19.3121 19.3121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332 0.2640 ( 650 PWs) bands (ev): 10.3767 10.3767 11.4389 11.4389 14.3963 14.3963 14.6997 14.6997 15.2461 15.2461 15.5636 15.5636 15.7909 15.7909 15.9304 15.9304 17.6591 17.6591 17.8606 17.8606 18.0655 18.0655 18.5232 18.5232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 639 PWs) bands (ev): 9.4155 9.4155 12.7358 12.7358 14.4625 14.4625 14.5469 14.5469 15.6288 15.6288 15.9187 15.9187 16.3636 16.3636 16.5152 16.5152 16.6030 16.6030 17.0603 17.0603 18.5512 18.5512 22.7044 22.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221 0.0880 ( 638 PWs) bands (ev): 9.6160 9.6160 12.7840 12.7840 14.2947 14.2947 14.5197 14.5197 15.5190 15.5190 15.8468 15.8468 16.1970 16.1970 16.5785 16.5785 16.9274 16.9274 17.0606 17.0606 18.5068 18.5068 21.7186 21.7186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221 0.1760 ( 637 PWs) bands (ev): 10.1906 10.1906 12.7149 12.7149 13.9062 13.9062 14.6668 14.6668 15.1198 15.1198 15.7587 15.7587 16.0504 16.0504 16.5627 16.5627 17.2877 17.2877 17.4137 17.4137 18.3560 18.3560 20.2116 20.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221 0.2640 ( 645 PWs) bands (ev): 11.0518 11.0518 12.0212 12.0212 14.0507 14.0507 14.5042 14.5042 15.0605 15.0605 15.4238 15.4238 16.1493 16.1493 16.3468 16.3468 17.6922 17.6922 17.9988 17.9988 18.1626 18.1626 19.0005 19.0005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 640 PWs) bands (ev): 10.5688 10.5688 12.9735 12.9735 13.7109 13.7109 14.2424 14.2424 15.5409 15.5409 15.6390 15.6390 16.2188 16.2188 16.9293 16.9293 17.3246 17.3246 17.7924 17.7924 18.6180 18.6180 24.6213 24.6213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0769 0.3109 0.0880 ( 644 PWs) bands (ev): 10.7094 10.7094 13.0567 13.0567 13.5763 13.5763 14.3195 14.3195 15.3133 15.3133 15.8376 15.8376 16.1292 16.1292 16.9926 16.9926 17.4457 17.4457 17.7002 17.7002 18.5804 18.5804 23.1344 23.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109 0.1760 ( 646 PWs) bands (ev): 11.1080 11.1080 12.9739 12.9739 13.5118 13.5118 14.4865 14.4865 15.0545 15.0545 15.8544 15.8544 16.1110 16.1110 17.0551 17.0551 17.6496 17.6496 17.7509 17.7509 18.4589 18.4589 21.1777 21.1777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0769 0.3109 0.2640 ( 644 PWs) bands (ev): 11.6976 11.6976 12.3743 12.3743 13.9112 13.9112 14.3557 14.3557 15.1249 15.1249 15.5014 15.5014 16.4031 16.4031 16.7697 16.7697 17.9450 17.9450 18.1943 18.1943 18.4489 18.4489 19.5755 19.5755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 645 PWs) bands (ev): 11.6537 11.6537 12.7770 12.7770 13.0892 13.0892 14.4094 14.4094 15.4019 15.4019 15.7801 15.7801 15.9237 15.9237 17.6541 17.6541 18.0217 18.0217 18.6482 18.6482 18.7037 18.7037 26.6314 26.6314 occupation numbers 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997 0.0880 ( 645 PWs) bands (ev): 11.6550 11.6550 12.8108 12.8108 13.1972 13.1972 14.2999 14.2999 15.4159 15.4159 15.8377 15.8377 16.1082 16.1082 17.6177 17.6177 18.0959 18.0959 18.3199 18.3199 18.8337 18.8337 24.3158 24.3158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997 0.1760 ( 647 PWs) bands (ev): 11.7323 11.7323 12.7163 12.7163 13.4083 13.4083 14.3001 14.3001 15.4081 15.4081 16.0352 16.0352 16.4252 16.4252 17.4926 17.4926 17.9858 17.9858 18.3156 18.3156 18.8202 18.8202 22.1154 22.1154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9101 0.9101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997 0.2640 ( 649 PWs) bands (ev): 11.9663 11.9663 12.3417 12.3417 13.7824 13.7824 14.1712 14.1712 15.7108 15.7108 16.1110 16.1110 16.5898 16.5898 17.0143 17.0143 18.2762 18.2762 18.5284 18.5284 19.0239 19.0239 20.2837 20.2837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 646 PWs) bands (ev): 12.2156 12.2156 12.5642 12.5642 12.7083 12.7083 14.8334 14.8334 15.3013 15.3013 15.6716 15.6716 16.0667 16.0667 18.3415 18.3415 18.5132 18.5132 18.6880 18.6880 19.8671 19.8671 24.8525 24.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0769 0.4885 0.0880 ( 647 PWs) bands (ev): 12.0199 12.0199 12.4796 12.4796 13.2131 13.2131 14.2786 14.2786 15.3962 15.3962 16.0830 16.0830 16.3056 16.3056 18.2540 18.2540 18.5033 18.5033 18.5705 18.5705 19.7794 19.7794 24.1784 24.1784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0769 0.4885 0.1760 ( 652 PWs) bands (ev): 11.8547 11.8547 12.5056 12.5056 13.5123 13.5123 14.0305 14.0305 15.5092 15.5092 16.3528 16.3528 17.0700 17.0700 17.7963 17.7963 18.3383 18.3383 18.7209 18.7209 19.5941 19.5941 22.6693 22.6693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0769 0.4885 0.2640 ( 643 PWs) bands (ev): 11.9424 11.9424 12.2403 12.2403 13.6667 13.6667 13.9883 13.9883 16.0147 16.0147 16.7206 16.7206 16.9921 16.9921 17.4202 17.4202 18.4597 18.4597 18.7294 18.7294 19.9206 19.9206 21.1060 21.1060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.5774-0.0000 ( 650 PWs) bands (ev): 12.2784 12.2784 12.5444 12.5444 12.5803 12.5803 15.0927 15.0927 15.2823 15.2823 15.5677 15.5677 16.1761 16.1761 18.6140 18.6140 18.6601 18.6601 18.7251 18.7251 20.9189 20.9189 23.3126 23.3126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0769 0.5774 0.0880 ( 657 PWs) bands (ev): 12.0603 12.0603 12.3454 12.3454 13.2588 13.2588 14.2950 14.2950 15.3316 15.3316 16.2154 16.2154 16.4643 16.4643 18.4197 18.4197 18.6666 18.6666 18.7034 18.7034 20.7184 20.7184 23.1021 23.1021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0769 0.5774 0.1760 ( 648 PWs) bands (ev): 11.8376 11.8376 12.4226 12.4226 13.6368 13.6368 13.8748 13.8748 15.4751 15.4751 16.5226 16.5226 17.3248 17.3248 17.8830 17.8830 18.6406 18.6406 18.7867 18.7867 20.2962 20.2962 22.4652 22.4652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0769 0.5774 0.2640 ( 647 PWs) bands (ev): 11.9045 11.9045 12.1952 12.1952 13.6263 13.6263 13.9170 13.9170 16.0333 16.0333 16.8694 16.8694 17.1857 17.1857 17.7892 17.7892 18.5953 18.5953 18.6718 18.6718 20.5181 20.5181 21.4919 21.4919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1538 0.2665-0.0000 ( 643 PWs) bands (ev): 10.4240 10.4240 13.1459 13.1459 13.8702 13.8702 14.0238 14.0238 15.4997 15.4997 15.5967 15.5967 16.3663 16.3663 16.6308 16.6308 17.2893 17.2893 17.8093 17.8093 18.5599 18.5599 24.3607 24.3607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1538 0.2665 0.0880 ( 642 PWs) bands (ev): 10.5824 10.5824 13.2455 13.2455 13.6923 13.6923 14.0868 14.0868 15.4144 15.4144 15.6199 15.6199 16.2184 16.2184 16.7380 16.7380 17.4541 17.4541 17.7063 17.7063 18.5521 18.5521 22.9767 22.9767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665 0.1760 ( 645 PWs) bands (ev): 11.0317 11.0317 13.1548 13.1548 13.5740 13.5740 14.2716 14.2716 15.1269 15.1269 15.5465 15.5465 16.1080 16.1080 16.9296 16.9296 17.6574 17.6574 17.7520 17.7520 18.4879 18.4879 21.0862 21.0862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1538 0.2665 0.2640 ( 646 PWs) bands (ev): 11.6957 11.6957 12.4548 12.4548 13.9973 13.9973 14.3888 14.3888 14.8826 14.8826 15.1890 15.1890 16.3450 16.3450 16.7050 16.7050 18.0329 18.0329 18.1652 18.1652 18.4704 18.4704 19.5249 19.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 642 PWs) bands (ev): 11.5759 11.5759 13.2180 13.2180 13.2974 13.2974 13.8635 13.8635 15.2370 15.2370 15.7094 15.7094 16.1057 16.1057 17.0575 17.0575 18.0007 18.0007 18.5602 18.5602 18.7524 18.7524 26.2482 26.2482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0880 ( 642 PWs) bands (ev): 11.6481 11.6481 13.1901 13.1901 13.3392 13.3392 13.9658 13.9658 15.2312 15.2312 15.7501 15.7501 15.9901 15.9901 17.1067 17.1067 18.1185 18.1185 18.2233 18.2233 18.9321 18.9321 24.2879 24.2879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1760 ( 648 PWs) bands (ev): 11.8581 11.8581 12.9458 12.9458 13.6174 13.6174 14.2294 14.2294 15.1033 15.1033 15.5986 15.5986 16.0272 16.0272 17.2440 17.2440 17.8813 17.8813 18.3664 18.3664 19.0401 19.0401 22.1176 22.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2640 ( 648 PWs) bands (ev): 12.1840 12.1840 12.5761 12.5761 14.0361 14.0361 14.3852 14.3852 14.9659 14.9659 15.2457 15.2457 16.3527 16.3527 16.8520 16.8520 18.3583 18.3583 18.5624 18.5624 19.2278 19.2278 20.3246 20.3246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 647 PWs) bands (ev): 12.4469 12.4469 12.8925 12.8925 12.9314 12.9314 14.1742 14.1742 15.1202 15.1202 15.7795 15.7795 16.0026 16.0026 17.6568 17.6568 18.4910 18.4910 18.5638 18.5638 19.8906 19.8906 26.4681 26.4681 occupation numbers 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.0880 ( 647 PWs) bands (ev): 12.2981 12.2981 12.9517 12.9517 13.1553 13.1553 14.0922 14.0922 15.2068 15.2068 15.7866 15.7866 16.0770 16.0770 17.6494 17.6494 18.3079 18.3079 18.5854 18.5854 19.9498 19.9498 25.1528 25.1528 occupation numbers 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.1760 ( 647 PWs) bands (ev): 12.2029 12.2029 12.8884 12.8884 13.4410 13.4410 14.2936 14.2936 15.1028 15.1028 15.8328 15.8328 16.3366 16.3366 17.5095 17.5095 18.0056 18.0056 18.7680 18.7680 20.0745 20.0745 23.1827 23.1827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7458 0.7458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.2640 ( 643 PWs) bands (ev): 12.3030 12.3030 12.5728 12.5728 13.8661 13.8661 14.3075 14.3075 15.2655 15.2655 15.7082 15.7082 16.5750 16.5750 16.9584 16.9584 18.4238 18.4238 18.7907 18.7907 20.4519 20.4519 21.5007 21.5007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 650 PWs) bands (ev): 12.6470 12.6470 12.6842 12.6842 12.8517 12.8517 14.5870 14.5870 15.1356 15.1356 15.5217 15.5217 16.2192 16.2192 18.2382 18.2382 18.5572 18.5572 18.6224 18.6224 21.2412 21.2412 24.3089 24.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1538 0.5329 0.0880 ( 646 PWs) bands (ev): 12.3368 12.3368 12.7430 12.7430 13.3689 13.3689 14.1574 14.1574 15.1204 15.1204 15.8828 15.8828 16.3036 16.3036 18.1980 18.1980 18.3257 18.3257 18.6864 18.6864 21.2567 21.2567 24.0948 24.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1538 0.5329 0.1760 ( 646 PWs) bands (ev): 12.1737 12.1737 12.8360 12.8360 13.6040 13.6040 14.1455 14.1455 14.9508 14.9508 16.2449 16.2449 16.6107 16.6107 17.6800 17.6800 18.2702 18.2702 18.7870 18.7870 21.3451 21.3451 23.4261 23.4261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1538 0.5329 0.2640 ( 645 PWs) bands (ev): 12.2636 12.2636 12.5642 12.5642 13.7871 13.7871 14.1994 14.1994 15.2965 15.2965 16.0229 16.0229 16.9637 16.9637 17.2434 17.2434 18.4258 18.4258 18.6977 18.6977 21.7246 21.7246 22.5016 22.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 645 PWs) bands (ev): 12.5921 12.5921 12.9882 12.9882 13.4734 13.4734 13.4921 13.4921 15.0164 15.0164 15.8338 15.8338 15.9814 15.9814 17.3333 17.3333 18.4981 18.4981 18.5013 18.5013 19.9328 19.9328 27.6885 27.6886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0880 ( 643 PWs) bands (ev): 12.5840 12.5840 12.9105 12.9105 13.5243 13.5243 13.6932 13.6932 15.1461 15.1461 15.6477 15.6477 15.9899 15.9899 17.3787 17.3787 18.2365 18.2365 18.6011 18.6011 20.0367 20.0367 25.5383 25.5383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1760 ( 646 PWs) bands (ev): 12.5733 12.5733 12.7977 12.7977 13.7412 13.7412 14.1178 14.1178 15.2303 15.2303 15.2760 15.2760 16.0479 16.0479 17.3815 17.3815 17.9418 17.9418 18.7822 18.7822 20.2420 20.2420 23.3927 23.3927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2640 ( 646 PWs) bands (ev): 12.6060 12.6060 12.6919 12.6919 14.1280 14.1280 14.4732 14.4732 14.8565 14.8565 15.1120 15.1120 16.2978 16.2978 16.8085 16.8085 18.4522 18.4522 18.8149 18.8149 20.6411 20.6411 21.6697 21.6697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 650 PWs) bands (ev): 12.8002 12.8002 13.1273 13.1273 13.2148 13.2148 13.9037 13.9037 14.9783 14.9783 15.5177 15.5177 16.2673 16.2673 17.7632 17.7632 18.4535 18.4535 18.6176 18.6176 21.3822 21.3822 26.0805 26.0805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2308 0.4885 0.0880 ( 647 PWs) bands (ev): 12.7096 12.7096 13.2538 13.2538 13.3112 13.3112 13.8672 13.8672 15.0823 15.0823 15.4281 15.4281 16.2818 16.2818 17.7882 17.7882 18.1884 18.1884 18.6881 18.6881 21.5081 21.5081 25.7370 25.7370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2308 0.4885 0.1760 ( 646 PWs) bands (ev): 12.6578 12.6578 13.1837 13.1837 13.5581 13.5581 14.1786 14.1786 14.9063 14.9063 15.4096 15.4096 16.3537 16.3537 17.4865 17.4865 18.0528 18.0528 18.7916 18.7916 21.8207 21.8207 24.5791 24.5791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9407 0.9407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.4885 0.2640 ( 647 PWs) bands (ev): 12.7361 12.7361 12.9322 12.9322 13.9757 13.9757 14.4503 14.4503 14.7581 14.7581 15.2371 15.2371 16.5154 16.5154 16.8863 16.8863 18.4148 18.4148 18.7280 18.7280 22.3571 22.3571 23.2845 23.2845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 657 PWs) bands (ev): 12.7370 12.7370 13.1071 13.1071 13.2300 13.2300 14.1660 14.1660 15.0380 15.0380 15.3276 15.3276 16.3905 16.3905 18.1160 18.1160 18.4316 18.4316 18.4741 18.4741 22.6506 22.6506 24.3856 24.3856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2308 0.5774 0.0880 ( 653 PWs) bands (ev): 12.6551 12.6551 13.1962 13.1962 13.4813 13.4813 13.9645 13.9645 14.9906 14.9906 15.4143 15.4143 16.4219 16.4219 18.1362 18.1362 18.1522 18.1522 18.5310 18.5310 22.8202 22.8202 24.3508 24.3508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2308 0.5774 0.1760 ( 642 PWs) bands (ev): 12.6278 12.6278 13.3524 13.3524 13.6550 13.6550 13.9959 13.9959 14.8050 14.8050 15.4867 15.4867 16.5344 16.5344 17.5275 17.5275 18.2296 18.2296 18.6147 18.6147 23.1985 23.1985 24.2320 24.2320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4382 0.4382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.5774 0.2640 ( 645 PWs) bands (ev): 12.7631 12.7631 13.0553 13.0553 13.9261 13.9261 14.2971 14.2971 14.7799 14.7799 15.2789 15.2789 16.7035 16.7035 16.9893 16.9893 18.4016 18.4016 18.5755 18.5755 23.6226 23.6226 23.9918 23.9918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 655 PWs) bands (ev): 12.7737 12.7737 13.3789 13.3789 13.5410 13.5410 13.7591 13.7591 15.0073 15.0073 15.2354 15.2354 16.4924 16.4924 18.0016 18.0016 18.3787 18.3787 18.4001 18.4001 23.1661 23.1661 25.7292 25.7292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3077 0.5329 0.0880 ( 652 PWs) bands (ev): 12.8486 12.8486 13.4174 13.4174 13.6101 13.6101 13.7200 13.7200 15.0444 15.0444 15.1398 15.1398 16.4694 16.4694 18.0359 18.0359 18.1149 18.1149 18.4443 18.4443 23.3915 23.3915 25.8436 25.8436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3077 0.5329 0.1760 ( 642 PWs) bands (ev): 13.0286 13.0286 13.4451 13.4451 13.7238 13.7238 13.7929 13.7929 14.9380 14.9380 15.0743 15.0743 16.4394 16.4394 17.4540 17.4540 18.2053 18.2053 18.5290 18.5290 23.8791 23.8791 25.5839 25.5839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077 0.5329 0.2640 ( 643 PWs) bands (ev): 13.2157 13.2157 13.3570 13.3570 13.8705 13.8705 13.9450 13.9450 14.8452 14.8452 14.9798 14.9798 16.5141 16.5141 16.8565 16.8565 18.3917 18.3917 18.5244 18.5244 24.4431 24.4431 25.0568 25.0568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 17.5241 ev ! total energy = -122.43724898 Ry Harris-Foulkes estimate = -122.43724899 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 19.07026059 Ry hartree contribution = 14.07520214 Ry xc contribution = -61.79498632 Ry ewald contribution = -93.78764319 Ry smearing contrib. (-TS) = -0.00008220 Ry convergence has been achieved in 7 iterations Writing output data file Fe.save init_run : 0.74s CPU 0.79s WALL ( 1 calls) electrons : 12.16s CPU 12.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.57s CPU 0.60s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 10.04s CPU 10.68s WALL ( 7 calls) sum_band : 1.98s CPU 2.02s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.00s WALL ( 8 calls) newd : 0.15s CPU 0.16s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 1260 calls) cegterg : 9.72s CPU 10.00s WALL ( 588 calls) Called by sum_band: sum_band:bec : 1.13s CPU 1.16s WALL ( 588 calls) addusdens : 0.02s CPU 0.02s WALL ( 7 calls) Called by *egterg: h_psi : 4.83s CPU 4.96s WALL ( 2255 calls) s_psi : 0.34s CPU 0.32s WALL ( 2255 calls) g_psi : 0.00s CPU 0.01s WALL ( 1583 calls) cdiaghg : 4.36s CPU 4.47s WALL ( 2171 calls) cegterg:over : 0.25s CPU 0.27s WALL ( 1583 calls) cegterg:upda : 0.13s CPU 0.18s WALL ( 1583 calls) cegterg:last : 0.07s CPU 0.08s WALL ( 588 calls) cdiaghg:chol : 0.22s CPU 0.24s WALL ( 2171 calls) cdiaghg:inve : 0.03s CPU 0.05s WALL ( 2171 calls) cdiaghg:para : 0.30s CPU 0.33s WALL ( 4342 calls) Called by h_psi: h_psi:vloc : 4.07s CPU 4.19s WALL ( 2255 calls) h_psi:vnl : 0.76s CPU 0.76s WALL ( 2255 calls) add_vuspsi : 0.46s CPU 0.45s WALL ( 2255 calls) General routines calbec : 0.38s CPU 0.39s WALL ( 2843 calls) fft : 0.02s CPU 0.01s WALL ( 232 calls) ffts : 0.00s CPU 0.00s WALL ( 60 calls) fftw : 4.52s CPU 4.67s WALL ( 191416 calls) interpolate : 0.02s CPU 0.01s WALL ( 60 calls) Parallel routines fft_scatter : 2.96s CPU 3.15s WALL ( 191708 calls) PWSCF : 14.84s CPU 17.68s WALL This run was terminated on: 18:14:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=