Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:56 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 Ni.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 11 7 2 289 171 30 Max 12 8 3 297 182 37 Sum 397 283 91 10575 6375 1153 bravais-lattice index = 14 lattice parameter (alat) = 4.9549 a.u. unit-cell volume = 173.6108 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 4.954862 celldm(2)= 1.000000 celldm(3)= 1.647979 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 1.647979 ) 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 0.606804 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Ni 10.00 58.69340 Ni( 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 ) ( -0.8239893 ) 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 ) ( 0.8239893 ) 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 ) ( -0.8239893 ) 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 ) ( -0.8239893 ) 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 ) ( 0.8239893 ) 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 ) ( 0.8239893 ) 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 ) ( 0.8239893 ) 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 ) ( -0.8239893 ) 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 ) ( 0.8239893 ) 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 ) ( 0.8239893 ) 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 ) ( -0.8239893 ) 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 ) ( -0.8239893 ) 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= 64 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1011340), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2022680), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3034020), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1011340), wk = 0.0165289 k( 7) = ( 0.0000000 0.1049728 0.2022680), wk = 0.0165289 k( 8) = ( 0.0000000 0.1049728 -0.3034020), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1011340), wk = 0.0165289 k( 11) = ( 0.0000000 0.2099456 0.2022680), wk = 0.0165289 k( 12) = ( 0.0000000 0.2099456 -0.3034020), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1011340), wk = 0.0165289 k( 15) = ( 0.0000000 0.3149183 0.2022680), wk = 0.0165289 k( 16) = ( 0.0000000 0.3149183 -0.3034020), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1011340), wk = 0.0165289 k( 19) = ( 0.0000000 0.4198911 0.2022680), wk = 0.0165289 k( 20) = ( 0.0000000 0.4198911 -0.3034020), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1011340), wk = 0.0165289 k( 23) = ( 0.0000000 0.5248639 0.2022680), wk = 0.0165289 k( 24) = ( 0.0000000 0.5248639 -0.3034020), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1011340), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2022680), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3034020), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1011340), wk = 0.0330579 k( 31) = ( 0.0909091 0.2624319 0.2022680), wk = 0.0330579 k( 32) = ( 0.0909091 0.2624319 -0.3034020), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1011340), wk = 0.0330579 k( 35) = ( 0.0909091 0.3674047 0.2022680), wk = 0.0330579 k( 36) = ( 0.0909091 0.3674047 -0.3034020), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1011340), wk = 0.0330579 k( 39) = ( 0.0909091 0.4723775 0.2022680), wk = 0.0330579 k( 40) = ( 0.0909091 0.4723775 -0.3034020), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1011340), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2022680), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3034020), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1011340), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2022680), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3034020), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1011340), wk = 0.0330579 k( 51) = ( 0.1818182 0.4198911 0.2022680), wk = 0.0330579 k( 52) = ( 0.1818182 0.4198911 -0.3034020), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1011340), wk = 0.0330579 k( 55) = ( 0.1818182 0.5248639 0.2022680), wk = 0.0330579 k( 56) = ( 0.1818182 0.5248639 -0.3034020), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1011340), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2022680), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3034020), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1011340), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2022680), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3034020), wk = 0.0082645 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0013774 k( 5) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.0909091 0.1666667), wk = 0.0165289 k( 7) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0165289 k( 8) = ( 0.0000000 0.0909091 -0.5000000), wk = 0.0082645 k( 9) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.1818182 0.1666667), wk = 0.0165289 k( 11) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0165289 k( 12) = ( 0.0000000 0.1818182 -0.5000000), wk = 0.0082645 k( 13) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.2727273 0.1666667), wk = 0.0165289 k( 15) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0165289 k( 16) = ( 0.0000000 0.2727273 -0.5000000), wk = 0.0082645 k( 17) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.3636364 0.1666667), wk = 0.0165289 k( 19) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0165289 k( 20) = ( 0.0000000 0.3636364 -0.5000000), wk = 0.0082645 k( 21) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.4545455 0.1666667), wk = 0.0165289 k( 23) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0165289 k( 24) = ( 0.0000000 0.4545455 -0.5000000), wk = 0.0082645 k( 25) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.0909091 0.1666667), wk = 0.0165289 k( 27) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0165289 k( 28) = ( 0.0909091 0.0909091 -0.5000000), wk = 0.0082645 k( 29) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.1818182 0.1666667), wk = 0.0330579 k( 31) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0330579 k( 32) = ( 0.0909091 0.1818182 -0.5000000), wk = 0.0165289 k( 33) = ( 0.0909091 0.2727273 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.2727273 0.1666667), wk = 0.0330579 k( 35) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0330579 k( 36) = ( 0.0909091 0.2727273 -0.5000000), wk = 0.0165289 k( 37) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.3636364 0.1666667), wk = 0.0330579 k( 39) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0330579 k( 40) = ( 0.0909091 0.3636364 -0.5000000), wk = 0.0165289 k( 41) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.4545455 0.1666667), wk = 0.0165289 k( 43) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0165289 k( 44) = ( 0.0909091 0.4545455 -0.5000000), wk = 0.0082645 k( 45) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.1818182 0.1666667), wk = 0.0165289 k( 47) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0165289 k( 48) = ( 0.1818182 0.1818182 -0.5000000), wk = 0.0082645 k( 49) = ( 0.1818182 0.2727273 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.2727273 0.1666667), wk = 0.0330579 k( 51) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0330579 k( 52) = ( 0.1818182 0.2727273 -0.5000000), wk = 0.0165289 k( 53) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.3636364 0.1666667), wk = 0.0330579 k( 55) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0330579 k( 56) = ( 0.1818182 0.3636364 -0.5000000), wk = 0.0165289 k( 57) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.2727273 0.1666667), wk = 0.0165289 k( 59) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0165289 k( 60) = ( 0.2727273 0.2727273 -0.5000000), wk = 0.0082645 k( 61) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.3636364 0.1666667), wk = 0.0165289 k( 63) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0165289 k( 64) = ( 0.2727273 0.3636364 -0.5000000), wk = 0.0082645 Dense grid: 10575 G-vectors FFT dimensions: ( 25, 25, 40) Smooth grid: 6375 G-vectors FFT dimensions: ( 24, 24, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 28) NL pseudopotentials 0.03 Mb ( 28, 68) Each V/rho on FFT grid 0.02 Mb ( 1250) Each G-vector array 0.00 Mb ( 297) G-vector shells 0.00 Mb ( 136) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 56, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.15 Mb ( 1250, 8) Initial potential from superposition of free atoms starting charge 19.99950, renormalised to 20.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 11.7 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 2.3 total cpu time spent up to now is 4.7 secs total energy = -201.04996490 Ry Harris-Foulkes estimate = -201.09664861 Ry estimated scf accuracy < 0.05969098 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 2.9 total cpu time spent up to now is 6.5 secs total energy = -201.03516245 Ry Harris-Foulkes estimate = -201.15248249 Ry estimated scf accuracy < 0.36245775 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 2.4 total cpu time spent up to now is 8.1 secs total energy = -201.08710985 Ry Harris-Foulkes estimate = -201.08715958 Ry estimated scf accuracy < 0.00015117 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-07, avg # of iterations = 4.8 total cpu time spent up to now is 10.6 secs total energy = -201.08725729 Ry Harris-Foulkes estimate = -201.08729498 Ry estimated scf accuracy < 0.00009256 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-07, avg # of iterations = 1.0 total cpu time spent up to now is 11.7 secs total energy = -201.08727041 Ry Harris-Foulkes estimate = -201.08727214 Ry estimated scf accuracy < 0.00000516 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 2.0 total cpu time spent up to now is 13.1 secs total energy = -201.08727145 Ry Harris-Foulkes estimate = -201.08727147 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-10, avg # of iterations = 3.3 total cpu time spent up to now is 15.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 785 PWs) bands (ev): 2.7934 2.7934 7.0148 7.0148 9.1633 9.1633 9.1683 9.1683 9.3481 9.3481 9.3593 9.3593 9.5601 9.5601 9.7885 9.7885 9.8797 9.8797 10.5088 10.5088 10.6161 10.6161 10.6286 10.6286 15.4810 15.4810 32.1291 32.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9803 0.9803 0.9519 0.9519 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1011 ( 797 PWs) bands (ev): 3.0296 3.0296 6.8067 6.8067 9.1179 9.1179 9.1370 9.1370 9.3079 9.3079 9.3216 9.3216 9.5086 9.5086 9.8541 9.8541 9.8943 9.8943 9.9669 9.9669 10.5031 10.5031 10.5948 10.5948 16.9160 16.9160 31.3858 31.3858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2023 ( 797 PWs) bands (ev): 3.7193 3.7193 5.9956 5.9956 9.0012 9.0012 9.0621 9.0621 9.1139 9.1139 9.2319 9.2319 9.2691 9.2691 9.4001 9.4001 10.1058 10.1058 10.1631 10.1631 10.4442 10.4442 10.5175 10.5175 19.8703 19.8703 27.3292 27.3292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3034 ( 796 PWs) bands (ev): 4.7862 4.7862 4.7862 4.7862 8.9087 8.9087 8.9087 8.9087 9.1476 9.1476 9.1476 9.1476 9.3020 9.3020 9.3020 9.3020 10.3079 10.3079 10.3079 10.3079 10.3672 10.3672 10.3672 10.3672 23.4239 23.4239 23.4239 23.4239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 789 PWs) bands (ev): 3.0481 3.0481 7.1733 7.1733 9.0333 9.0333 9.2861 9.2861 9.3529 9.3529 9.4208 9.4208 9.5817 9.5817 9.6003 9.6003 9.7610 9.7610 9.8682 9.8682 10.5855 10.5855 11.7978 11.7978 15.5376 15.5376 28.8076 28.8076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1011 ( 784 PWs) bands (ev): 3.2817 3.2817 6.9834 6.9834 9.0343 9.0343 9.1762 9.1762 9.2087 9.2087 9.3516 9.3516 9.4490 9.4490 9.5985 9.5985 9.8675 9.8675 9.9371 9.9371 10.5612 10.5612 11.1858 11.1858 17.0591 17.0591 29.0067 29.0067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2023 ( 786 PWs) bands (ev): 3.9631 3.9631 6.2023 6.2023 8.8410 8.8410 8.9976 8.9976 9.0874 9.0874 9.2825 9.2825 9.3140 9.3140 9.4625 9.4625 10.0931 10.0931 10.1579 10.1579 10.4757 10.4757 10.6859 10.6859 20.0580 20.0580 27.5242 27.5243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2274 0.2274 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3034 ( 788 PWs) bands (ev): 5.0151 5.0151 5.0151 5.0151 8.8341 8.8341 8.8341 8.8341 9.1604 9.1604 9.1604 9.1604 9.3478 9.3478 9.3478 9.3478 10.3135 10.3135 10.3135 10.3135 10.4114 10.4114 10.4114 10.4114 23.6222 23.6222 23.6222 23.6222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 789 PWs) bands (ev): 3.7914 3.7914 7.5629 7.5629 8.8148 8.8148 8.8703 8.8703 9.2292 9.2292 9.5138 9.5138 9.6434 9.6434 9.6534 9.6534 9.7317 9.7317 9.8396 9.8396 10.6299 10.6299 13.2438 13.2438 15.7415 15.7415 24.6589 24.6589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9476 0.9476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1011 ( 793 PWs) bands (ev): 4.0149 4.0149 7.4297 7.4297 8.6573 8.6573 8.8626 8.8626 9.1769 9.1769 9.4274 9.4274 9.5180 9.5180 9.7315 9.7315 9.8678 9.8678 9.9204 9.9204 10.5951 10.5951 12.1670 12.1670 17.5271 17.5271 24.8774 24.8774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2023 ( 792 PWs) bands (ev): 4.6639 4.6639 6.7490 6.7490 8.5301 8.5301 8.9175 8.9175 8.9908 8.9908 9.2902 9.2902 9.4861 9.4861 9.6446 9.6446 10.0798 10.0798 10.1971 10.1971 10.4873 10.4873 11.1313 11.1313 20.6205 20.6205 25.5065 25.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.3034 ( 796 PWs) bands (ev): 5.6542 5.6542 5.6542 5.6542 8.6900 8.6900 8.6900 8.6900 9.1141 9.1141 9.1141 9.1141 9.5372 9.5372 9.5372 9.5372 10.3044 10.3044 10.3044 10.3044 10.5685 10.5685 10.5685 10.5685 24.1624 24.1624 24.1624 24.1624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 799 PWs) bands (ev): 4.9408 4.9408 7.8581 7.8581 8.3343 8.3343 8.7160 8.7160 9.1554 9.1554 9.4341 9.4341 9.5269 9.5269 9.9728 9.9728 10.0423 10.0423 10.1611 10.1611 10.6689 10.6689 14.9246 14.9246 16.1665 16.1665 20.8789 20.8789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5067 0.5067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1011 ( 796 PWs) bands (ev): 5.1365 5.1365 7.7982 7.7982 8.2555 8.2555 8.7502 8.7502 9.0780 9.0780 9.4521 9.4521 9.5410 9.5410 10.0158 10.0158 10.0859 10.0859 10.1344 10.1344 10.6256 10.6256 13.2475 13.2475 18.3716 18.3716 21.1049 21.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9611 0.9611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2023 ( 799 PWs) bands (ev): 5.6926 5.6926 7.3159 7.3159 8.3254 8.3254 8.7510 8.7510 9.0266 9.0266 9.3852 9.3852 9.6079 9.6079 9.9390 9.9390 10.2051 10.2051 10.3070 10.3070 10.5129 10.5129 11.7158 11.7158 21.3619 21.3619 21.8361 21.8361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3034 ( 802 PWs) bands (ev): 6.4972 6.4972 6.4972 6.4972 8.5534 8.5534 8.5534 8.5534 9.1883 9.1883 9.1883 9.1883 9.7665 9.7665 9.7665 9.7665 10.3521 10.3521 10.3521 10.3521 10.8022 10.8022 10.8022 10.8022 22.6757 22.6757 22.6757 22.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 805 PWs) bands (ev): 6.2518 6.2518 7.7925 7.7925 8.0112 8.0112 8.7633 8.7633 9.2151 9.2151 9.3710 9.3710 9.4077 9.4077 10.4043 10.4043 10.4634 10.4634 10.5916 10.5916 10.7103 10.7103 16.2644 16.2644 16.8110 16.8110 18.3184 18.3184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0467 0.0467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1011 ( 799 PWs) bands (ev): 6.3677 6.3677 7.7482 7.7482 8.0616 8.0616 8.6419 8.6419 9.2571 9.2571 9.4295 9.4295 9.6284 9.6284 10.3846 10.3846 10.4297 10.4297 10.5230 10.5230 10.6754 10.6754 14.3532 14.3532 17.8004 17.8004 19.6927 19.6927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3888 0.3888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2023 ( 800 PWs) bands (ev): 6.6766 6.6766 7.4928 7.4928 8.2221 8.2221 8.5700 8.5700 9.3861 9.3861 9.5991 9.5991 9.9562 9.9562 10.1768 10.1768 10.4606 10.4606 10.4941 10.4941 10.6157 10.6157 12.5077 12.5077 18.4695 18.4695 20.5584 20.5584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9809 0.9809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3034 ( 798 PWs) bands (ev): 7.0869 7.0869 7.0869 7.0869 8.4324 8.4324 8.4324 8.4324 9.7253 9.7253 9.7253 9.7253 9.8811 9.8811 9.8811 9.8811 10.5279 10.5279 10.5279 10.5279 11.1918 11.1918 11.1918 11.1918 19.4326 19.4326 19.4326 19.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 808 PWs) bands (ev): 7.1482 7.1482 7.6298 7.6298 7.8577 7.8577 8.9797 8.9797 9.1718 9.1718 9.2896 9.2896 9.5039 9.5039 10.6272 10.6272 10.6561 10.6561 10.7546 10.7546 11.6128 11.6128 14.1420 14.1420 18.6839 18.6839 19.0657 19.0657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9565 0.9565 0.7242 0.7242 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1011 ( 801 PWs) bands (ev): 7.1050 7.1050 7.6170 7.6170 8.0625 8.0625 8.5309 8.5309 9.2758 9.2758 9.5153 9.5153 9.9196 9.9196 10.5358 10.5358 10.6513 10.6513 10.7389 10.7389 11.4809 11.4809 13.9094 13.9094 17.3338 17.3338 19.2246 19.2246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7888 0.7888 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2023 ( 800 PWs) bands (ev): 7.1150 7.1150 7.4968 7.4968 8.2415 8.2415 8.4114 8.4114 9.5143 9.5143 9.7092 9.7092 10.2473 10.2473 10.6274 10.6274 10.6803 10.6803 10.7500 10.7500 11.2229 11.2229 13.1024 13.1024 16.6987 16.6987 17.9729 17.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9560 0.9560 0.3066 0.3066 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.3034 ( 796 PWs) bands (ev): 7.2639 7.2639 7.2639 7.2639 8.3593 8.3593 8.3593 8.3593 9.8761 9.8761 9.8761 9.8761 10.2683 10.2683 10.2683 10.2683 10.6940 10.6940 10.6940 10.6940 12.0144 12.0144 12.0144 12.0144 17.0180 17.0180 17.0180 17.0180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1397 0.1397 0.1397 0.1397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 783 PWs) bands (ev): 3.5478 3.5478 7.4535 7.4535 8.8711 8.8711 9.0374 9.0374 9.2921 9.2921 9.4240 9.4240 9.5762 9.5762 9.6111 9.6111 9.7710 9.7710 9.8310 9.8310 10.6083 10.6083 12.8353 12.8353 15.6698 15.6698 26.7077 26.7077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.1011 ( 787 PWs) bands (ev): 3.7751 3.7751 7.3012 7.3012 8.7959 8.7959 8.8990 8.8990 9.2350 9.2350 9.3654 9.3654 9.4917 9.4917 9.6669 9.6669 9.8684 9.8684 9.9229 9.9229 10.5794 10.5794 11.8967 11.8967 17.3669 17.3669 26.9130 26.9130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2023 ( 783 PWs) bands (ev): 4.4366 4.4366 6.5837 6.5837 8.6076 8.6076 8.9563 8.9563 9.0024 9.0024 9.2769 9.2769 9.4426 9.4426 9.5824 9.5824 10.0917 10.0917 10.1715 10.1715 10.4839 10.4839 11.0004 11.0004 20.4359 20.4359 27.4157 27.4158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.3034 ( 790 PWs) bands (ev): 5.4513 5.4513 5.4515 5.4515 8.7273 8.7273 8.7361 8.7361 9.1123 9.1123 9.1175 9.1175 9.4785 9.4785 9.4871 9.4871 10.3034 10.3034 10.3103 10.3103 10.5136 10.5136 10.5252 10.5252 24.0039 24.0039 24.0060 24.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 797 PWs) bands (ev): 4.5008 4.5008 7.8423 7.8423 8.5159 8.5159 8.6633 8.6633 9.1850 9.1850 9.3770 9.3770 9.6325 9.6325 9.7580 9.7580 9.9334 9.9334 10.1211 10.1211 10.6339 10.6339 14.3134 14.3134 16.0072 16.0072 22.8290 22.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9307 0.9307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1011 ( 796 PWs) bands (ev): 4.7106 4.7106 7.7644 7.7644 8.3809 8.3809 8.6980 8.6980 9.1370 9.1370 9.3436 9.3436 9.5778 9.5778 9.8188 9.8188 10.0397 10.0397 10.1017 10.1017 10.6033 10.6033 12.8722 12.8722 18.0478 18.0478 23.0561 23.0561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2023 ( 794 PWs) bands (ev): 5.3142 5.3142 7.1804 7.1804 8.3912 8.3912 8.7767 8.7767 8.9699 8.9699 9.2293 9.2293 9.5878 9.5878 9.8327 9.8327 10.1888 10.1888 10.2583 10.2583 10.5151 10.5151 11.5123 11.5123 21.1764 21.1764 23.7158 23.7158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.3034 ( 790 PWs) bands (ev): 6.2153 6.2153 6.2157 6.2157 8.6076 8.6076 8.6272 8.6272 9.0324 9.0324 9.0444 9.0444 9.6920 9.6920 9.7180 9.7180 10.3538 10.3538 10.3547 10.3547 10.7133 10.7133 10.7296 10.7296 24.2878 24.2878 24.3086 24.3086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0378 0.0378 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 798 PWs) bands (ev): 5.7646 5.7646 7.9445 7.9445 8.1491 8.1491 8.6126 8.6126 9.1730 9.1730 9.2958 9.2958 9.5109 9.5109 10.0478 10.0478 10.3218 10.3218 10.5745 10.5745 10.6661 10.6661 16.0706 16.0706 16.5658 16.5658 19.3801 19.3801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.5570 0.5570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1011 ( 801 PWs) bands (ev): 5.9265 5.9265 7.9070 7.9070 8.1237 8.1237 8.6447 8.6447 9.0992 9.0992 9.3964 9.3964 9.5013 9.5013 10.0642 10.0642 10.3728 10.3728 10.4399 10.4399 10.7048 10.7048 14.0110 14.0110 18.9265 18.9265 19.7258 19.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0682 0.0682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2023 ( 798 PWs) bands (ev): 6.3717 6.3717 7.5490 7.5490 8.2771 8.2771 8.6749 8.6749 9.0649 9.0649 9.3762 9.3762 9.6156 9.6156 10.0655 10.0655 10.3500 10.3500 10.5099 10.5099 10.7047 10.7047 12.2507 12.2507 20.1239 20.1239 21.7660 21.7660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0687 0.0687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.3034 ( 798 PWs) bands (ev): 6.9745 6.9745 6.9746 6.9746 8.5054 8.5054 8.5284 8.5284 9.2070 9.2070 9.2132 9.2132 9.8060 9.8060 9.8464 9.8464 10.5408 10.5408 10.5429 10.5429 11.0843 11.0843 11.1087 11.1087 21.1506 21.1506 21.1553 21.1553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 805 PWs) bands (ev): 6.9308 6.9308 7.7907 7.7907 7.9389 7.9389 8.7385 8.7385 9.1405 9.1405 9.3258 9.3258 9.4651 9.4651 10.4391 10.4391 10.5894 10.5894 10.6719 10.6719 11.3027 11.3027 15.4800 15.4800 18.0101 18.0101 18.6044 18.6044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.4508 0.4508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1011 ( 804 PWs) bands (ev): 6.9686 6.9686 7.7668 7.7668 8.0538 8.0538 8.5578 8.5578 9.1908 9.1908 9.5037 9.5037 9.5965 9.5965 10.4028 10.4028 10.5428 10.5428 10.6473 10.6473 11.2837 11.2837 14.7673 14.7673 17.1351 17.1351 20.0906 20.0906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8338 0.8338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.2023 ( 803 PWs) bands (ev): 7.0972 7.0972 7.6000 7.6000 8.2315 8.2315 8.5360 8.5360 9.2589 9.2589 9.6853 9.6853 9.9156 9.9156 10.1885 10.1885 10.4862 10.4862 10.7256 10.7256 11.3365 11.3365 13.2335 13.2335 17.3644 17.3644 19.3737 19.3737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3034 ( 802 PWs) bands (ev): 7.3230 7.3230 7.3242 7.3242 8.4225 8.4225 8.4422 8.4422 9.5907 9.5907 9.5954 9.5954 9.9782 9.9782 9.9958 9.9958 10.6431 10.6431 10.6642 10.6642 11.9465 11.9465 11.9690 11.9690 18.1823 18.1823 18.1858 18.1858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8725 0.8725 0.5924 0.5924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 808 PWs) bands (ev): 7.3906 7.3906 7.6748 7.6748 7.8712 7.8712 8.8995 8.8995 9.1363 9.1363 9.2559 9.2559 9.5286 9.5286 10.6181 10.6181 10.6461 10.6461 10.7117 10.7117 12.3018 12.3018 13.6589 13.6589 19.3754 19.3754 19.6300 19.6300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9772 0.9772 0.8456 0.8456 0.0422 0.0422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.1011 ( 803 PWs) bands (ev): 7.2966 7.2966 7.6916 7.6916 8.1203 8.1203 8.4909 8.4909 9.1626 9.1626 9.5868 9.5868 9.7436 9.7436 10.5086 10.5086 10.6465 10.6465 10.7108 10.7108 12.2594 12.2594 13.5870 13.5870 18.3043 18.3043 18.4666 18.4666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8418 0.8418 0.0449 0.0449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.2023 ( 801 PWs) bands (ev): 7.2644 7.2644 7.6050 7.6050 8.2806 8.2806 8.4446 8.4446 9.2564 9.2564 9.8411 9.8411 10.0660 10.0660 10.2869 10.2869 10.6320 10.6320 10.7424 10.7424 12.2986 12.2986 13.3091 13.3091 17.1059 17.1059 17.1666 17.1666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9392 0.9392 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.3034 ( 802 PWs) bands (ev): 7.3875 7.3875 7.3888 7.3888 8.3921 8.3921 8.4106 8.4106 9.6464 9.6464 9.6655 9.6655 10.1962 10.1962 10.2200 10.2200 10.6269 10.6269 10.6693 10.6693 12.7555 12.7555 12.7732 12.7732 16.6714 16.6714 16.6749 16.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9573 0.9573 0.4990 0.4990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 805 PWs) bands (ev): 5.5902 5.5902 8.1236 8.1236 8.2335 8.2335 8.4173 8.4173 9.1401 9.1401 9.2533 9.2533 9.5717 9.5717 9.8566 9.8566 10.3176 10.3176 10.5824 10.5824 10.6415 10.6415 15.8236 15.8236 16.5884 16.5884 21.3328 21.3328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.8849 0.8849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1011 ( 801 PWs) bands (ev): 5.7668 5.7668 8.0728 8.0728 8.2042 8.2042 8.4575 8.4575 9.1158 9.1158 9.2472 9.2472 9.5115 9.5115 9.9203 9.9203 10.3848 10.3848 10.4169 10.4169 10.7290 10.7290 13.8988 13.8988 18.9831 18.9831 21.5660 21.5660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.2023 ( 795 PWs) bands (ev): 6.2606 6.2606 7.6250 7.6250 8.3811 8.3811 8.5665 8.5665 9.0001 9.0001 9.1225 9.1225 9.5525 9.5525 10.0133 10.0133 10.3377 10.3377 10.5159 10.5159 10.7748 10.7748 12.1998 12.1998 21.9422 21.9422 22.2347 22.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.3034 ( 802 PWs) bands (ev): 6.9501 6.9501 6.9501 6.9501 8.5623 8.5623 8.6100 8.6100 8.9294 8.9294 8.9557 8.9557 9.7453 9.7453 9.8000 9.8000 10.5778 10.5778 10.5824 10.5824 11.0901 11.0901 11.1170 11.1170 23.1145 23.1145 23.1558 23.1559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 805 PWs) bands (ev): 6.8088 6.8088 8.0414 8.0414 8.0794 8.0794 8.4063 8.4063 9.0497 9.0497 9.3618 9.3618 9.4404 9.4404 10.0983 10.0983 10.5865 10.5865 10.6095 10.6095 11.3084 11.3084 17.0463 17.0463 17.6499 17.6499 18.6353 18.6353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9878 0.9878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1011 ( 796 PWs) bands (ev): 6.9079 6.9079 7.9785 7.9785 8.1392 8.1392 8.4766 8.4766 9.0693 9.0693 9.2988 9.2988 9.4650 9.4650 10.1298 10.1298 10.4565 10.4565 10.6563 10.6563 11.3623 11.3623 15.1826 15.1826 18.3017 18.3017 20.2705 20.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7212 0.7212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2023 ( 804 PWs) bands (ev): 7.1654 7.1654 7.7823 7.7823 8.3147 8.3147 8.6339 8.6339 9.0026 9.0026 9.1884 9.1884 9.5726 9.5726 10.0742 10.0742 10.4077 10.4077 10.7388 10.7388 11.5267 11.5267 13.3500 13.3500 18.9769 18.9769 21.1130 21.1130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3034 ( 804 PWs) bands (ev): 7.4866 7.4866 7.4896 7.4896 8.5330 8.5330 8.5804 8.5804 9.0537 9.0537 9.0553 9.0553 9.7341 9.7341 9.8074 9.8074 10.6814 10.6814 10.6872 10.6872 12.0747 12.0747 12.0957 12.0957 20.0024 20.0024 20.0080 20.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2903 0.2903 0.2102 0.2102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 800 PWs) bands (ev): 7.5802 7.5802 7.9291 7.9291 7.9610 7.9610 8.5653 8.5653 9.0501 9.0501 9.2314 9.2314 9.5548 9.5548 10.4009 10.4009 10.5823 10.5823 10.6594 10.6594 12.4748 12.4748 14.8129 14.8129 19.4027 19.4027 19.5971 19.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.6726 0.6726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.1011 ( 802 PWs) bands (ev): 7.5289 7.5289 7.9614 7.9614 8.1279 8.1279 8.4504 8.4504 9.0352 9.0352 9.3262 9.3262 9.6201 9.6201 10.3927 10.3927 10.4587 10.4587 10.6933 10.6933 12.5635 12.5635 14.7603 14.7603 17.8499 17.8499 19.8007 19.8007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1459 0.1459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.2023 ( 800 PWs) bands (ev): 7.5368 7.5368 7.8773 7.8773 8.2916 8.2916 8.6266 8.6266 8.9110 8.9110 9.4153 9.4153 9.7743 9.7743 10.1254 10.1254 10.4924 10.4924 10.7314 10.7314 12.8665 12.8665 14.3182 14.3182 17.0162 17.0162 18.5244 18.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.3034 ( 798 PWs) bands (ev): 7.6659 7.6659 7.6696 7.6696 8.5103 8.5103 8.5480 8.5480 9.1775 9.1775 9.1871 9.1871 9.8833 9.8833 9.9527 9.9527 10.6432 10.6432 10.6492 10.6492 13.4819 13.4819 13.4952 13.4952 17.4109 17.4109 17.4178 17.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8717 0.8717 0.8139 0.8139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 799 PWs) bands (ev): 7.6884 7.6884 8.0192 8.0192 8.2129 8.2129 8.2289 8.2289 8.9852 8.9852 9.2327 9.2327 9.5725 9.5725 10.2319 10.2319 10.5487 10.5487 10.6514 10.6514 12.4719 12.4719 16.7409 16.7409 17.1095 17.1095 19.5539 19.5539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7881 0.7881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.1011 ( 803 PWs) bands (ev): 7.7283 7.7283 7.9783 7.9783 8.2460 8.2460 8.3495 8.3495 9.0359 9.0359 9.1211 9.1211 9.5766 9.5766 10.2692 10.2692 10.4067 10.4067 10.6908 10.6908 12.5917 12.5917 16.2941 16.2941 17.3549 17.3549 18.2679 18.2679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1703 0.1703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.2023 ( 803 PWs) bands (ev): 7.8120 7.8120 7.9359 7.9359 8.3559 8.3559 8.6192 8.6192 8.8660 8.8660 9.0657 9.0657 9.6078 9.6078 10.0544 10.0544 10.4576 10.4576 10.7323 10.7323 12.9624 12.9624 14.9296 14.9296 18.0458 18.0458 18.4304 18.4305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.3034 ( 794 PWs) bands (ev): 7.8830 7.8830 7.8896 7.8896 8.5644 8.5644 8.5942 8.5942 8.8873 8.8873 8.9366 8.9366 9.7016 9.7016 9.8111 9.8111 10.6474 10.6474 10.6654 10.6654 13.7045 13.7045 13.7150 13.7150 18.9289 18.9289 18.9313 18.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8325 0.8325 0.5705 0.5705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 805 PWs) bands (ev): 7.9670 7.9670 8.0217 8.0217 8.1299 8.1299 8.3568 8.3568 9.0059 9.0059 9.1176 9.1176 9.6570 9.6570 10.3893 10.3893 10.5206 10.5206 10.5561 10.5561 14.0769 14.0769 14.6546 14.6546 16.7281 16.7281 21.0638 21.0638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1011 ( 807 PWs) bands (ev): 7.9205 7.9205 8.1668 8.1668 8.2022 8.2022 8.3177 8.3177 8.9838 8.9838 9.0780 9.0780 9.6597 9.6597 10.3708 10.3708 10.4328 10.4328 10.5799 10.5799 14.2904 14.2904 14.7360 14.7360 16.8900 16.8900 19.7357 19.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.2023 ( 798 PWs) bands (ev): 7.9559 7.9559 8.2028 8.2028 8.3446 8.3446 8.4368 8.4368 8.8806 8.8806 9.0132 9.0132 9.6802 9.6802 10.0560 10.0560 10.5207 10.5207 10.6274 10.6274 14.7966 14.7966 14.9703 14.9703 17.1535 17.1535 18.1494 18.1494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9558 0.9558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.3034 ( 792 PWs) bands (ev): 8.0634 8.0634 8.0674 8.0674 8.5162 8.5162 8.5223 8.5223 8.8334 8.8334 8.9264 8.9264 9.7293 9.7293 9.8553 9.8553 10.5955 10.5955 10.6216 10.6216 15.1535 15.1535 15.1543 15.1543 17.2090 17.2090 17.2231 17.2231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.9708 0.9708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6692 ev ! total energy = -201.08727150 Ry Harris-Foulkes estimate = -201.08727150 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.86211765 Ry hartree contribution = 44.54061980 Ry xc contribution = -83.30835816 Ry ewald contribution = -130.45682565 Ry smearing contrib. (-TS) = -0.00058983 Ry convergence has been achieved in 7 iterations Writing output data file Ni.save init_run : 0.82s CPU 0.87s WALL ( 1 calls) electrons : 12.62s CPU 13.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.44s CPU 0.48s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 10.49s CPU 10.91s WALL ( 8 calls) sum_band : 1.96s CPU 1.99s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.16s CPU 0.17s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 1088 calls) cegterg : 10.17s CPU 10.50s WALL ( 512 calls) Called by sum_band: sum_band:bec : 0.98s CPU 1.02s WALL ( 512 calls) addusdens : 0.03s CPU 0.03s WALL ( 8 calls) Called by *egterg: h_psi : 4.81s CPU 5.16s WALL ( 1964 calls) s_psi : 0.28s CPU 0.32s WALL ( 1964 calls) g_psi : 0.02s CPU 0.01s WALL ( 1388 calls) cdiaghg : 4.51s CPU 4.65s WALL ( 1836 calls) cegterg:over : 0.28s CPU 0.27s WALL ( 1388 calls) cegterg:upda : 0.26s CPU 0.18s WALL ( 1388 calls) cegterg:last : 0.06s CPU 0.09s WALL ( 514 calls) cdiaghg:chol : 0.24s CPU 0.25s WALL ( 1836 calls) cdiaghg:inve : 0.07s CPU 0.07s WALL ( 1836 calls) cdiaghg:para : 0.30s CPU 0.32s WALL ( 3672 calls) Called by h_psi: h_psi:vloc : 4.15s CPU 4.40s WALL ( 1964 calls) h_psi:vnl : 0.64s CPU 0.75s WALL ( 1964 calls) add_vuspsi : 0.39s CPU 0.45s WALL ( 1964 calls) General routines calbec : 0.33s CPU 0.39s WALL ( 2476 calls) fft : 0.02s CPU 0.02s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 4.67s CPU 4.90s WALL ( 187620 calls) interpolate : 0.01s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 2.91s CPU 3.12s WALL ( 187926 calls) PWSCF : 15.26s CPU 16.73s WALL This run was terminated on: 20:55:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=