Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:37:20 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 21 14 4 2293 1304 210 Max 23 15 5 2313 1339 229 Sum 769 517 163 82927 47427 7783 bravais-lattice index = 14 lattice parameter (alat) = 6.3211 a.u. unit-cell volume = 1060.6455 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 278.0000 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)= 6.321133 celldm(2)= 1.000000 celldm(3)= 4.849028 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 4.849028 ) 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 0.206227 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 PseudoPot. # 2 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) K 9.00 39.09830 K( 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 ) ( 2.4245142 ) 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 ) ( 2.4245142 ) 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 ) ( 2.4245142 ) 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 ) ( 2.4245142 ) 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 ) ( 2.4245142 ) 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 ) ( 2.4245142 ) 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 ) ( 2.4245142 ) 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 ) ( 2.4245142 ) 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 ) ( 2.4245142 ) 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 ) ( 2.4245142 ) 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 ) ( 2.4245142 ) 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 ) ( 2.4245142 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.0687423), wk = 0.0055096 k( 3) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.1049728 0.0687423), wk = 0.0330579 k( 5) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.2099456 0.0687423), wk = 0.0330579 k( 7) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.3149183 0.0687423), wk = 0.0330579 k( 9) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.4198911 0.0687423), wk = 0.0330579 k( 11) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.5248639 0.0687423), wk = 0.0330579 k( 13) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.1574592 0.0687423), wk = 0.0330579 k( 15) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.2624319 0.0687423), wk = 0.0661157 k( 17) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.3674047 0.0687423), wk = 0.0661157 k( 19) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.4723775 0.0687423), wk = 0.0661157 k( 21) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.5773503 0.0687423), wk = 0.0330579 k( 23) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.3149183 0.0687423), wk = 0.0330579 k( 25) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.4198911 0.0687423), wk = 0.0661157 k( 27) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.5248639 0.0687423), wk = 0.0661157 k( 29) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.4723775 0.0687423), wk = 0.0330579 k( 31) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.5773503 0.0687423), wk = 0.0330579 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0055096 k( 3) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0330579 k( 5) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0330579 k( 7) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0330579 k( 9) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0330579 k( 11) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0330579 k( 13) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0330579 k( 15) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0661157 k( 17) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0661157 k( 19) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0661157 k( 21) = ( 0.0909091 0.4545455 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0330579 k( 23) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0330579 k( 25) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0661157 k( 27) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0661157 k( 29) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0330579 k( 31) = ( 0.2727273 0.3636364 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0330579 Dense grid: 82927 G-vectors FFT dimensions: ( 36, 36, 180) Smooth grid: 47427 G-vectors FFT dimensions: ( 27, 27, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 348, 82) NL pseudopotentials 0.72 Mb ( 174, 272) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2294) G-vector shells 0.01 Mb ( 1093) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 348, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 67.95955, renormalised to 68.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 49.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.89E-04, avg # of iterations = 2.1 total cpu time spent up to now is 19.6 secs total energy = -437.90301727 Ry Harris-Foulkes estimate = -438.19487990 Ry estimated scf accuracy < 0.40269774 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-04, avg # of iterations = 5.2 total cpu time spent up to now is 31.2 secs total energy = -437.72769935 Ry Harris-Foulkes estimate = -438.23301537 Ry estimated scf accuracy < 1.30211051 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-04, avg # of iterations = 6.1 total cpu time spent up to now is 42.4 secs total energy = -438.01062689 Ry Harris-Foulkes estimate = -438.16985008 Ry estimated scf accuracy < 0.64202043 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-04, avg # of iterations = 2.7 total cpu time spent up to now is 49.2 secs total energy = -438.07138172 Ry Harris-Foulkes estimate = -438.07900445 Ry estimated scf accuracy < 0.02341762 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 6.6 total cpu time spent up to now is 60.1 secs total energy = -438.07500249 Ry Harris-Foulkes estimate = -438.07515186 Ry estimated scf accuracy < 0.00062924 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.25E-07, avg # of iterations = 6.8 total cpu time spent up to now is 70.4 secs total energy = -438.07513953 Ry Harris-Foulkes estimate = -438.07513574 Ry estimated scf accuracy < 0.00001437 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.11E-08, avg # of iterations = 3.7 total cpu time spent up to now is 78.4 secs total energy = -438.07514328 Ry Harris-Foulkes estimate = -438.07514332 Ry estimated scf accuracy < 0.00000097 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 3.2 total cpu time spent up to now is 86.1 secs total energy = -438.07514351 Ry Harris-Foulkes estimate = -438.07514351 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-11, avg # of iterations = 4.2 total cpu time spent up to now is 95.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5893 PWs) bands (ev): -44.3276 -44.3276 -44.3270 -44.3270 -21.8207 -21.8207 -21.8205 -21.8205 -21.3230 -21.3230 -21.3229 -21.3229 -19.7861 -19.7861 -19.7860 -19.7860 -19.6204 -19.6204 -19.6204 -19.6204 -5.0431 -5.0431 -4.9551 -4.9551 -4.4549 -4.4549 -4.4454 -4.4454 -4.2875 -4.2875 -4.2874 -4.2874 -3.6836 -3.6836 -3.2978 -3.2978 -2.6074 -2.6074 -2.2596 -2.2596 4.3924 4.3924 4.7846 4.7846 7.1853 7.1853 7.8812 7.8812 7.8890 7.8890 7.8908 7.8908 7.8910 7.8910 8.0738 8.0738 8.7067 8.7067 8.7296 8.7296 8.7750 8.7750 8.7983 8.7983 9.9135 9.9135 10.8248 10.8248 12.2573 12.2573 12.6813 12.6813 12.8907 12.8914 12.9146 12.9146 12.9447 12.9447 12.9797 12.9797 13.0013 13.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0687 ( 5870 PWs) bands (ev): -44.3272 -44.3272 -44.3272 -44.3272 -21.8206 -21.8206 -21.8206 -21.8206 -21.3230 -21.3230 -21.3229 -21.3229 -19.7861 -19.7861 -19.7860 -19.7860 -19.6204 -19.6204 -19.6204 -19.6204 -5.0228 -5.0228 -4.9791 -4.9791 -4.4531 -4.4531 -4.4486 -4.4486 -4.2875 -4.2875 -4.2874 -4.2874 -3.6018 -3.6018 -3.4159 -3.4159 -2.4966 -2.4966 -2.3295 -2.3295 4.4791 4.4791 4.6731 4.6731 7.3873 7.3873 7.7998 7.7998 7.8836 7.8836 7.8885 7.8885 7.8942 7.8942 7.9131 7.9131 8.7125 8.7125 8.7240 8.7240 8.7808 8.7808 8.7925 8.7925 10.1603 10.1603 10.5997 10.5997 12.3927 12.3927 12.5985 12.5985 12.9102 12.9102 12.9190 12.9190 12.9325 12.9325 12.9547 12.9547 13.0063 13.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 5892 PWs) bands (ev): -44.3247 -44.3247 -44.3245 -44.3245 -21.8283 -21.8283 -21.8282 -21.8282 -21.3099 -21.3099 -21.3099 -21.3099 -19.7895 -19.7895 -19.7894 -19.7894 -19.6399 -19.6399 -19.6399 -19.6399 -5.0043 -5.0043 -4.9303 -4.9303 -4.5164 -4.5164 -4.5098 -4.5098 -4.3396 -4.3396 -4.3382 -4.3382 -3.5692 -3.5692 -3.2275 -3.2275 -2.5566 -2.5566 -2.2439 -2.2439 4.5223 4.5223 4.8849 4.8849 7.1104 7.1104 7.5763 7.5763 7.5838 7.5838 7.7966 7.7966 7.9676 7.9676 7.9799 7.9799 8.5627 8.5627 8.5763 8.5763 8.6494 8.6494 8.7067 8.7067 10.0274 10.0274 10.6932 10.6932 12.2491 12.2491 12.3197 12.3197 12.8079 12.8079 12.8749 12.8749 12.9033 12.9033 12.9735 12.9736 13.0448 13.0453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.0687 ( 5891 PWs) bands (ev): -44.3246 -44.3246 -44.3246 -44.3246 -21.8283 -21.8283 -21.8282 -21.8282 -21.3099 -21.3099 -21.3099 -21.3099 -19.7895 -19.7895 -19.7895 -19.7895 -19.6399 -19.6399 -19.6399 -19.6399 -4.9870 -4.9870 -4.9502 -4.9502 -4.5151 -4.5151 -4.5119 -4.5119 -4.3391 -4.3391 -4.3385 -4.3385 -3.4972 -3.4972 -3.3320 -3.3320 -2.4580 -2.4580 -2.3072 -2.3072 4.6025 4.6025 4.7818 4.7818 7.2830 7.2830 7.5719 7.5719 7.5808 7.5808 7.6346 7.6346 7.9701 7.9701 7.9759 7.9759 8.5658 8.5658 8.5726 8.5726 8.6527 8.6527 8.6757 8.6757 10.2168 10.2168 10.5430 10.5430 12.2608 12.2608 12.2935 12.2935 12.8515 12.8515 12.8824 12.8824 12.9099 12.9099 12.9468 12.9468 13.0995 13.0996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 5922 PWs) bands (ev): -44.3175 -44.3175 -44.3174 -44.3174 -21.8496 -21.8496 -21.8496 -21.8496 -21.2746 -21.2746 -21.2745 -21.2745 -19.8035 -19.8035 -19.8034 -19.8034 -19.6858 -19.6858 -19.6858 -19.6858 -4.9284 -4.9284 -4.8960 -4.8960 -4.7008 -4.7008 -4.6866 -4.6866 -4.4158 -4.4158 -4.4143 -4.4143 -3.2710 -3.2710 -3.0257 -3.0257 -2.4247 -2.4247 -2.1983 -2.1983 4.8534 4.8534 5.1323 5.1323 6.8353 6.8353 6.8788 6.8788 6.8937 6.8937 7.2446 7.2446 8.1651 8.1651 8.1757 8.1757 8.1837 8.1837 8.1965 8.1965 8.3366 8.3366 8.4176 8.4176 10.1598 10.1598 10.3254 10.3254 11.7468 11.7468 12.3454 12.3454 12.7007 12.7007 12.7878 12.7878 12.8667 12.8667 13.0111 13.0111 13.5349 13.5349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.0687 ( 5915 PWs) bands (ev): -44.3174 -44.3174 -44.3174 -44.3174 -21.8496 -21.8496 -21.8496 -21.8496 -21.2746 -21.2746 -21.2745 -21.2745 -19.8035 -19.8035 -19.8034 -19.8034 -19.6858 -19.6858 -19.6858 -19.6858 -4.9203 -4.9203 -4.9040 -4.9040 -4.6978 -4.6978 -4.6907 -4.6907 -4.4155 -4.4155 -4.4147 -4.4147 -3.2190 -3.2190 -3.0995 -3.0995 -2.3551 -2.3551 -2.2451 -2.2451 4.9151 4.9151 5.0531 5.0531 6.8709 6.8709 6.8817 6.8817 6.9639 6.9639 7.1561 7.1561 8.1670 8.1670 8.1718 8.1718 8.1880 8.1880 8.1940 8.1940 8.3493 8.3493 8.3884 8.3884 10.2105 10.2105 10.2922 10.2922 11.8546 11.8546 12.1270 12.1270 12.7999 12.7999 12.8289 12.8289 12.8688 12.8688 12.9772 12.9772 13.5780 13.5788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 5942 PWs) bands (ev): -44.3080 -44.3080 -44.3079 -44.3079 -21.8792 -21.8792 -21.8792 -21.8792 -21.2277 -21.2277 -21.2277 -21.2277 -19.8392 -19.8392 -19.8391 -19.8391 -19.7249 -19.7249 -19.7248 -19.7248 -5.0785 -5.0785 -5.0762 -5.0762 -4.7176 -4.7176 -4.6969 -4.6969 -4.4774 -4.4774 -4.4741 -4.4741 -2.8672 -2.8672 -2.7262 -2.7262 -2.2555 -2.2555 -2.1283 -2.1283 5.1657 5.1657 5.3086 5.3086 6.1741 6.1741 6.2558 6.2558 6.3526 6.3526 6.6054 6.6054 7.7502 7.7502 7.7740 7.7740 7.9763 7.9763 8.0535 8.0535 8.4186 8.4186 8.4454 8.4454 9.9076 9.9076 9.9487 9.9487 11.8450 11.8450 12.4770 12.4770 12.7822 12.7822 12.8209 12.8209 12.9004 12.9004 13.3390 13.3390 14.0008 14.0009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.0687 ( 5945 PWs) bands (ev): -44.3080 -44.3080 -44.3079 -44.3079 -21.8792 -21.8792 -21.8792 -21.8792 -21.2277 -21.2277 -21.2277 -21.2277 -19.8392 -19.8392 -19.8391 -19.8391 -19.7249 -19.7249 -19.7248 -19.7248 -5.0779 -5.0779 -5.0767 -5.0767 -4.7125 -4.7125 -4.7021 -4.7021 -4.4766 -4.4766 -4.4750 -4.4750 -2.8366 -2.8366 -2.7672 -2.7672 -2.2179 -2.2179 -2.1554 -2.1554 5.1983 5.1983 5.2693 5.2693 6.1834 6.1834 6.2171 6.2171 6.4382 6.4382 6.5559 6.5559 7.7560 7.7560 7.7679 7.7679 7.9946 7.9946 8.0333 8.0333 8.4254 8.4254 8.4389 8.4389 9.9182 9.9182 9.9388 9.9388 11.9531 11.9531 12.2295 12.2295 12.8358 12.8358 12.8696 12.8696 13.0222 13.0222 13.2526 13.2526 14.0270 14.0288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 5984 PWs) bands (ev): -44.2994 -44.2994 -44.2993 -44.2993 -21.9081 -21.9081 -21.9081 -21.9081 -21.1841 -21.1841 -21.1841 -21.1841 -19.8885 -19.8885 -19.8885 -19.8885 -19.7406 -19.7406 -19.7405 -19.7405 -5.3223 -5.3223 -5.3216 -5.3216 -4.6512 -4.6512 -4.6462 -4.6462 -4.4958 -4.4958 -4.4912 -4.4912 -2.4754 -2.4754 -2.3956 -2.3956 -2.1126 -2.1126 -2.0365 -2.0365 4.9937 4.9937 5.0926 5.0926 5.8264 5.8264 5.8777 5.8777 6.0319 6.0319 6.0963 6.0963 7.4224 7.4224 7.4503 7.4503 7.6528 7.6528 7.8895 7.8895 8.5902 8.5902 8.6359 8.6359 9.7173 9.7173 9.8077 9.8077 12.1653 12.1653 12.5396 12.5396 13.0521 13.0521 13.0637 13.0637 13.1377 13.1377 13.6503 13.6503 13.8714 13.8715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.0687 ( 5964 PWs) bands (ev): -44.2993 -44.2993 -44.2991 -44.2991 -21.9081 -21.9081 -21.9080 -21.9080 -21.1841 -21.1841 -21.1840 -21.1840 -19.8885 -19.8885 -19.8885 -19.8885 -19.7405 -19.7405 -19.7405 -19.7405 -5.3221 -5.3221 -5.3218 -5.3218 -4.6499 -4.6499 -4.6474 -4.6474 -4.4947 -4.4947 -4.4924 -4.4924 -2.4582 -2.4582 -2.4189 -2.4189 -2.0901 -2.0901 -2.0528 -2.0528 5.0161 5.0161 5.0653 5.0653 5.8529 5.8529 5.8810 5.8810 6.0313 6.0313 6.0659 6.0659 7.4293 7.4293 7.4432 7.4432 7.7138 7.7138 7.8318 7.8318 8.6017 8.6017 8.6246 8.6246 9.7413 9.7413 9.7864 9.7864 12.2328 12.2328 12.4065 12.4065 13.0657 13.0657 13.0896 13.0896 13.2602 13.2602 13.5116 13.5116 13.9710 13.9710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 5966 PWs) bands (ev): -44.2940 -44.2940 -44.2939 -44.2939 -21.9260 -21.9260 -21.9260 -21.9260 -21.1578 -21.1578 -21.1578 -21.1578 -19.9213 -19.9213 -19.9212 -19.9212 -19.7448 -19.7448 -19.7448 -19.7448 -5.4674 -5.4674 -5.4669 -5.4669 -4.6462 -4.6462 -4.6451 -4.6451 -4.4682 -4.4682 -4.4649 -4.4649 -2.2429 -2.2429 -2.1509 -2.1509 -2.0480 -2.0480 -1.9515 -1.9515 4.6740 4.6740 4.7966 4.7966 5.4983 5.4983 5.6916 5.6916 5.8494 5.8494 6.0987 6.0987 7.2472 7.2472 7.2773 7.2773 7.4868 7.4868 7.8271 7.8271 8.6669 8.6669 8.7266 8.7266 9.7548 9.7548 9.8938 9.8938 12.3047 12.3047 12.4910 12.4910 13.3210 13.3210 13.3428 13.3428 13.4963 13.4963 13.7676 13.7676 13.8493 13.8493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.0687 ( 5967 PWs) bands (ev): -44.2940 -44.2940 -44.2939 -44.2939 -21.9260 -21.9260 -21.9260 -21.9260 -21.1578 -21.1578 -21.1578 -21.1578 -19.9213 -19.9213 -19.9212 -19.9212 -19.7448 -19.7448 -19.7448 -19.7448 -5.4673 -5.4673 -5.4671 -5.4671 -4.6460 -4.6460 -4.6454 -4.6454 -4.4673 -4.4673 -4.4657 -4.4657 -2.2265 -2.2265 -2.1842 -2.1842 -2.0136 -2.0136 -1.9690 -1.9690 4.7017 4.7017 4.7625 4.7625 5.5400 5.5400 5.6294 5.6294 5.9234 5.9234 6.0405 6.0405 7.2546 7.2546 7.2696 7.2696 7.5747 7.5747 7.7438 7.7438 8.6819 8.6819 8.7118 8.7118 9.7927 9.7927 9.8619 9.8619 12.3481 12.3481 12.4408 12.4408 13.3267 13.3267 13.3383 13.3383 13.5514 13.5514 13.6782 13.6782 13.9338 13.9338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 5905 PWs) bands (ev): -44.3197 -44.3197 -44.3196 -44.3196 -21.8437 -21.8437 -21.8418 -21.8418 -21.2857 -21.2857 -21.2856 -21.2856 -19.7984 -19.7984 -19.7970 -19.7970 -19.6751 -19.6751 -19.6711 -19.6711 -4.9438 -4.9438 -4.8964 -4.8964 -4.6434 -4.6434 -4.6354 -4.6354 -4.4013 -4.4013 -4.4006 -4.4006 -3.3644 -3.3644 -3.0912 -3.0912 -2.4654 -2.4654 -2.2131 -2.2131 4.7551 4.7551 5.0622 5.0622 6.9554 6.9554 7.0933 7.0933 7.1053 7.1053 7.4432 7.4432 8.0826 8.0826 8.0958 8.0958 8.1092 8.1092 8.1409 8.1409 8.5863 8.5863 8.6665 8.6665 10.1579 10.1579 10.4498 10.4498 11.8419 11.8419 12.3768 12.3768 12.6402 12.6402 12.7936 12.7936 12.8540 12.8540 12.9332 12.9332 13.1866 13.1866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.0687 ( 5925 PWs) bands (ev): -44.3198 -44.3198 -44.3197 -44.3197 -21.8437 -21.8437 -21.8418 -21.8418 -21.2857 -21.2857 -21.2857 -21.2857 -19.7984 -19.7984 -19.7970 -19.7970 -19.6752 -19.6752 -19.6711 -19.6711 -4.9323 -4.9323 -4.9086 -4.9086 -4.6418 -4.6418 -4.6378 -4.6378 -4.4012 -4.4012 -4.4008 -4.4008 -3.3068 -3.3068 -3.1739 -3.1739 -2.3873 -2.3873 -2.2649 -2.2649 4.8229 4.8229 4.9749 4.9749 7.0738 7.0738 7.0974 7.0974 7.1128 7.1128 7.3310 7.3310 8.0788 8.0788 8.1014 8.1014 8.1074 8.1074 8.1379 8.1379 8.5902 8.5902 8.6448 8.6448 10.2464 10.2464 10.3906 10.3906 11.9322 11.9322 12.1721 12.1721 12.7241 12.7241 12.7862 12.7862 12.8767 12.8767 12.9211 12.9211 13.2850 13.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 5936 PWs) bands (ev): -44.3114 -44.3114 -44.3113 -44.3113 -21.8707 -21.8707 -21.8656 -21.8656 -21.2445 -21.2445 -21.2445 -21.2445 -19.8212 -19.8212 -19.8201 -19.8201 -19.7216 -19.7216 -19.7133 -19.7133 -4.9768 -4.9768 -4.9746 -4.9746 -4.7406 -4.7406 -4.7149 -4.7149 -4.4776 -4.4776 -4.4748 -4.4748 -3.0140 -3.0140 -2.8391 -2.8391 -2.3142 -2.3142 -2.1549 -2.1549 5.0981 5.0981 5.3074 5.3074 6.4430 6.4430 6.4666 6.4666 6.6322 6.6322 6.9191 6.9191 7.5074 7.5074 7.5570 7.5570 8.2113 8.2113 8.2536 8.2536 8.4121 8.4121 8.4649 8.4649 10.0777 10.0777 10.1087 10.1087 11.7136 11.7136 12.4504 12.4504 12.5056 12.5056 12.8303 12.8303 12.9937 12.9937 13.0378 13.0378 13.6509 13.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.0687 ( 5947 PWs) bands (ev): -44.3114 -44.3114 -44.3114 -44.3114 -21.8707 -21.8707 -21.8656 -21.8656 -21.2446 -21.2446 -21.2445 -21.2445 -19.8212 -19.8212 -19.8201 -19.8201 -19.7216 -19.7216 -19.7133 -19.7133 -4.9763 -4.9763 -4.9751 -4.9751 -4.7343 -4.7343 -4.7215 -4.7215 -4.4770 -4.4770 -4.4756 -4.4756 -2.9765 -2.9765 -2.8904 -2.8904 -2.2664 -2.2664 -2.1884 -2.1884 5.1442 5.1442 5.2484 5.2484 6.4462 6.4462 6.4575 6.4575 6.7163 6.7163 6.8578 6.8578 7.5154 7.5154 7.5429 7.5429 8.2110 8.2110 8.2508 8.2508 8.4176 8.4176 8.4605 8.4605 10.0796 10.0796 10.1079 10.1079 11.8372 11.8372 12.1433 12.1433 12.6895 12.6895 12.7935 12.7935 13.0221 13.0221 13.0486 13.0486 13.7197 13.7197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 5956 PWs) bands (ev): -44.3022 -44.3022 -44.3022 -44.3022 -21.9017 -21.9017 -21.8930 -21.8930 -21.1992 -21.1992 -21.1992 -21.1992 -19.8666 -19.8666 -19.8611 -19.8611 -19.7475 -19.7475 -19.7407 -19.7407 -5.2066 -5.2066 -5.2052 -5.2052 -4.6786 -4.6786 -4.6704 -4.6704 -4.5238 -4.5238 -4.5182 -4.5182 -2.6098 -2.6098 -2.5217 -2.5217 -2.1518 -2.1518 -2.0751 -2.0751 5.2041 5.2041 5.3047 5.3047 5.9829 5.9829 6.0946 6.0946 6.1209 6.1209 6.2732 6.2732 7.1866 7.1866 7.2475 7.2475 8.0368 8.0368 8.1791 8.1791 8.2736 8.2736 8.3153 8.3153 9.8667 9.8667 9.9390 9.9390 12.0046 12.0046 12.5628 12.5628 12.6478 12.6478 13.0715 13.0715 13.2568 13.2568 13.2962 13.2962 14.0127 14.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.0687 ( 5974 PWs) bands (ev): -44.3023 -44.3023 -44.3023 -44.3023 -21.9017 -21.9017 -21.8930 -21.8930 -21.1992 -21.1992 -21.1992 -21.1992 -19.8666 -19.8666 -19.8611 -19.8611 -19.7475 -19.7475 -19.7407 -19.7407 -5.2063 -5.2063 -5.2056 -5.2056 -4.6766 -4.6766 -4.6724 -4.6724 -4.5225 -4.5225 -4.5197 -4.5197 -2.5911 -2.5911 -2.5457 -2.5457 -2.1297 -2.1297 -2.0918 -2.0918 5.2263 5.2263 5.2779 5.2779 6.0032 6.0032 6.0538 6.0538 6.1736 6.1736 6.2439 6.2439 7.2018 7.2018 7.2321 7.2321 8.0705 8.0705 8.1416 8.1416 8.2805 8.2805 8.3126 8.3126 9.8773 9.8773 9.9296 9.9296 12.0883 12.0883 12.3141 12.3141 12.8556 12.8556 13.0099 13.0099 13.2846 13.2846 13.3076 13.3076 14.0004 14.0004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 5967 PWs) bands (ev): -44.2953 -44.2953 -44.2951 -44.2951 -21.9264 -21.9264 -21.9149 -21.9149 -21.1642 -21.1642 -21.1642 -21.1642 -19.9115 -19.9115 -19.8993 -19.8993 -19.7556 -19.7556 -19.7516 -19.7516 -5.3914 -5.3914 -5.3911 -5.3911 -4.6803 -4.6803 -4.6792 -4.6792 -4.4930 -4.4930 -4.4887 -4.4887 -2.2946 -2.2946 -2.2215 -2.2215 -2.0495 -2.0495 -1.9770 -1.9770 4.8965 4.8965 5.0103 5.0103 5.6204 5.6204 5.7659 5.7659 5.8949 5.8949 6.1103 6.1103 7.0865 7.0865 7.1650 7.1650 7.7108 7.7108 7.9398 7.9398 8.2416 8.2416 8.3040 8.3040 9.9060 9.9060 10.0119 10.0119 12.3607 12.3607 12.6331 12.6331 12.9517 12.9517 13.2738 13.2738 13.5151 13.5151 13.5872 13.5872 13.8300 13.8301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.0687 ( 5975 PWs) bands (ev): -44.2953 -44.2953 -44.2952 -44.2952 -21.9265 -21.9265 -21.9149 -21.9149 -21.1642 -21.1642 -21.1642 -21.1642 -19.9115 -19.9115 -19.8993 -19.8993 -19.7556 -19.7556 -19.7516 -19.7516 -5.3913 -5.3913 -5.3912 -5.3912 -4.6801 -4.6801 -4.6795 -4.6795 -4.4919 -4.4919 -4.4898 -4.4898 -2.2816 -2.2816 -2.2422 -2.2422 -2.0270 -2.0270 -1.9918 -1.9918 4.9219 4.9219 4.9785 4.9785 5.6544 5.6544 5.7229 5.7229 5.9536 5.9536 6.0567 6.0567 7.1121 7.1121 7.1504 7.1504 7.7650 7.7650 7.8800 7.8800 8.2495 8.2495 8.2975 8.2975 9.9255 9.9255 9.9954 9.9954 12.4086 12.4086 12.5340 12.5340 13.0621 13.0621 13.2126 13.2126 13.5259 13.5259 13.5610 13.5610 13.9142 13.9142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 5967 PWs) bands (ev): -44.2926 -44.2926 -44.2926 -44.2926 -21.9359 -21.9359 -21.9233 -21.9233 -21.1510 -21.1510 -21.1510 -21.1510 -19.9290 -19.9290 -19.9144 -19.9144 -19.7574 -19.7574 -19.7544 -19.7544 -5.4600 -5.4600 -5.4594 -5.4594 -4.6935 -4.6935 -4.6930 -4.6930 -4.4686 -4.4686 -4.4656 -4.4656 -2.1785 -2.1785 -2.0896 -2.0896 -2.0191 -2.0191 -1.9284 -1.9284 4.7349 4.7349 4.8607 4.8607 5.4374 5.4374 5.5794 5.5794 5.8780 5.8780 6.1091 6.1091 7.0758 7.0758 7.1669 7.1669 7.5706 7.5706 7.8319 7.8319 8.2361 8.2361 8.2970 8.2970 9.9814 9.9814 10.1117 10.1117 12.5070 12.5070 12.5988 12.5988 13.2892 13.2892 13.3248 13.3248 13.5988 13.5988 13.6913 13.6913 13.8739 13.8739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.0687 ( 5961 PWs) bands (ev): -44.2926 -44.2926 -44.2925 -44.2925 -21.9359 -21.9359 -21.9233 -21.9233 -21.1510 -21.1510 -21.1510 -21.1510 -19.9290 -19.9290 -19.9144 -19.9144 -19.7574 -19.7574 -19.7543 -19.7543 -5.4598 -5.4598 -5.4595 -5.4595 -4.6933 -4.6933 -4.6931 -4.6931 -4.4679 -4.4679 -4.4663 -4.4663 -2.1653 -2.1653 -2.1212 -2.1212 -1.9850 -1.9850 -1.9442 -1.9442 4.7626 4.7626 4.8257 4.8257 5.4726 5.4726 5.5417 5.5417 5.9350 5.9350 6.0486 6.0486 7.1076 7.1076 7.1514 7.1514 7.6314 7.6314 7.7630 7.7630 8.2421 8.2421 8.2913 8.2913 10.0085 10.0085 10.0896 10.0896 12.5263 12.5263 12.5718 12.5718 13.3065 13.3065 13.3339 13.3339 13.5823 13.5823 13.6445 13.6445 13.9449 13.9450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 5979 PWs) bands (ev): -44.3035 -44.3035 -44.3035 -44.3035 -21.8991 -21.8991 -21.8872 -21.8872 -21.2049 -21.2049 -21.2049 -21.2049 -19.8531 -19.8531 -19.8469 -19.8469 -19.7559 -19.7559 -19.7452 -19.7452 -5.1408 -5.1408 -5.1393 -5.1393 -4.6974 -4.6974 -4.6888 -4.6888 -4.5515 -4.5515 -4.5443 -4.5443 -2.6590 -2.6590 -2.5668 -2.5668 -2.1651 -2.1651 -2.0876 -2.0876 5.2907 5.2907 5.4354 5.4354 6.1013 6.1013 6.1414 6.1414 6.3221 6.3221 6.4444 6.4444 6.8898 6.8898 7.0432 7.0432 7.9920 7.9920 8.0516 8.0516 8.2668 8.2668 8.4027 8.4027 9.9772 9.9772 10.0334 10.0334 11.8943 11.8943 12.3389 12.3389 12.7732 12.7732 12.9475 12.9475 13.1855 13.1855 13.2936 13.2936 14.0146 14.0146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.0687 ( 5965 PWs) bands (ev): -44.3034 -44.3034 -44.3034 -44.3034 -21.8991 -21.8991 -21.8872 -21.8872 -21.2049 -21.2049 -21.2049 -21.2049 -19.8531 -19.8531 -19.8469 -19.8469 -19.7559 -19.7559 -19.7452 -19.7452 -5.1404 -5.1404 -5.1396 -5.1396 -4.6952 -4.6952 -4.6909 -4.6909 -4.5498 -4.5498 -4.5462 -4.5462 -2.6398 -2.6398 -2.5912 -2.5912 -2.1429 -2.1429 -2.1046 -2.1046 5.3209 5.3209 5.3967 5.3967 6.1088 6.1088 6.1330 6.1330 6.3582 6.3582 6.4215 6.4215 6.9239 6.9239 7.0012 7.0012 7.9918 7.9918 8.0484 8.0484 8.3016 8.3016 8.3746 8.3746 9.9781 9.9781 10.0332 10.0332 11.9797 11.9797 12.1949 12.1949 12.8300 12.8300 12.9099 12.9099 13.2400 13.2400 13.2997 13.2997 14.0137 14.0137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 5980 PWs) bands (ev): -44.2961 -44.2961 -44.2960 -44.2960 -21.9258 -21.9258 -21.9075 -21.9075 -21.1680 -21.1680 -21.1680 -21.1680 -19.8952 -19.8952 -19.8745 -19.8745 -19.7741 -19.7741 -19.7691 -19.7691 -5.2893 -5.2893 -5.2890 -5.2890 -4.7564 -4.7564 -4.7556 -4.7556 -4.5182 -4.5182 -4.5129 -4.5129 -2.3185 -2.3185 -2.2723 -2.2723 -2.0315 -2.0315 -2.0020 -2.0020 5.2069 5.2069 5.3127 5.3127 5.7664 5.7664 5.8288 5.8288 6.0134 6.0134 6.1253 6.1253 6.8154 6.8154 6.9711 6.9711 7.6226 7.6226 7.6914 7.6914 7.9550 7.9550 8.1241 8.1241 10.0775 10.0775 10.1588 10.1588 12.3090 12.3090 12.5609 12.5609 12.8232 12.8232 13.0926 13.0926 13.4528 13.4528 13.5702 13.5702 13.9995 13.9995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.0687 ( 5976 PWs) bands (ev): -44.2961 -44.2961 -44.2960 -44.2960 -21.9258 -21.9258 -21.9074 -21.9074 -21.1680 -21.1680 -21.1680 -21.1680 -19.8952 -19.8952 -19.8745 -19.8745 -19.7741 -19.7741 -19.7691 -19.7691 -5.2893 -5.2893 -5.2891 -5.2891 -4.7562 -4.7562 -4.7558 -4.7558 -4.5169 -4.5169 -4.5142 -4.5142 -2.3140 -2.3140 -2.2780 -2.2780 -2.0236 -2.0236 -2.0087 -2.0087 5.2303 5.2303 5.2833 5.2833 5.7831 5.7831 5.8183 5.8183 6.0386 6.0386 6.0940 6.0940 6.8547 6.8547 6.9330 6.9330 7.6285 7.6285 7.6865 7.6865 7.9974 7.9974 8.0841 8.0841 10.0837 10.0837 10.1533 10.1533 12.3545 12.3545 12.4784 12.4784 12.9014 12.9014 13.0254 13.0254 13.5071 13.5071 13.5587 13.5587 13.9987 13.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 5963 PWs) bands (ev): -44.2915 -44.2915 -44.2915 -44.2915 -21.9420 -21.9420 -21.9197 -21.9197 -21.1459 -21.1459 -21.1459 -21.1459 -19.9235 -19.9235 -19.8929 -19.8929 -19.7810 -19.7810 -19.7806 -19.7806 -5.3738 -5.3738 -5.3733 -5.3733 -4.8211 -4.8211 -4.8209 -4.8209 -4.4722 -4.4722 -4.4696 -4.4696 -2.1228 -2.1228 -2.0568 -2.0568 -1.9737 -1.9737 -1.9177 -1.9177 5.0646 5.0646 5.1864 5.1864 5.4045 5.4045 5.4551 5.4551 5.9674 5.9674 6.1376 6.1376 6.9078 6.9078 7.0870 7.0870 7.4023 7.4023 7.4657 7.4657 7.6610 7.6610 7.8325 7.8325 10.2904 10.2904 10.3872 10.3872 12.7188 12.7188 12.7353 12.7353 12.9246 12.9246 13.2362 13.2362 13.4446 13.4446 13.5912 13.5912 13.7311 13.7311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.0687 ( 5973 PWs) bands (ev): -44.2916 -44.2916 -44.2916 -44.2916 -21.9420 -21.9420 -21.9197 -21.9197 -21.1459 -21.1459 -21.1459 -21.1459 -19.9235 -19.9235 -19.8929 -19.8929 -19.7811 -19.7811 -19.7806 -19.7806 -5.3736 -5.3736 -5.3734 -5.3734 -4.8211 -4.8211 -4.8210 -4.8210 -4.4716 -4.4716 -4.4702 -4.4702 -2.1169 -2.1169 -2.0704 -2.0704 -1.9552 -1.9552 -1.9285 -1.9285 5.0894 5.0894 5.1511 5.1511 5.4209 5.4209 5.4488 5.4488 6.0027 6.0027 6.0895 6.0895 6.9587 6.9587 7.0483 7.0483 7.4074 7.4074 7.4614 7.4614 7.7024 7.7024 7.7891 7.7891 10.3010 10.3010 10.3789 10.3789 12.7233 12.7233 12.7361 12.7361 12.9648 12.9648 13.0955 13.0955 13.5477 13.5477 13.6164 13.6164 13.7992 13.7992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 5977 PWs) bands (ev): -44.2912 -44.2912 -44.2912 -44.2912 -21.9439 -21.9439 -21.9180 -21.9180 -21.1440 -21.1440 -21.1440 -21.1440 -19.9176 -19.9176 -19.8762 -19.8762 -19.7996 -19.7996 -19.7943 -19.7943 -5.3011 -5.3011 -5.3007 -5.3007 -4.9132 -4.9132 -4.9130 -4.9130 -4.4727 -4.4727 -4.4702 -4.4702 -2.0985 -2.0985 -2.0500 -2.0500 -1.9414 -1.9414 -1.9253 -1.9253 5.3344 5.3344 5.3792 5.3792 5.4104 5.4104 5.4380 5.4380 6.0856 6.0856 6.1680 6.1680 6.8536 6.8536 6.8889 6.8889 6.9724 6.9724 7.0420 7.0420 7.7111 7.7111 7.8185 7.8185 10.4397 10.4397 10.5207 10.5207 12.6411 12.6411 12.6545 12.6545 12.7603 12.7603 12.9511 12.9511 13.5884 13.5884 13.6409 13.6409 13.9491 13.9491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.0687 ( 5984 PWs) bands (ev): -44.2913 -44.2913 -44.2912 -44.2912 -21.9439 -21.9439 -21.9180 -21.9180 -21.1440 -21.1440 -21.1440 -21.1440 -19.9176 -19.9176 -19.8762 -19.8762 -19.7996 -19.7996 -19.7943 -19.7943 -5.3010 -5.3010 -5.3008 -5.3008 -4.9132 -4.9132 -4.9130 -4.9130 -4.4720 -4.4720 -4.4708 -4.4708 -2.0982 -2.0982 -2.0507 -2.0507 -1.9375 -1.9375 -1.9288 -1.9288 5.3525 5.3525 5.3796 5.3796 5.4060 5.4060 5.4208 5.4208 6.1052 6.1052 6.1489 6.1489 6.8570 6.8570 6.8812 6.8812 6.9923 6.9923 7.0305 7.0305 7.7361 7.7361 7.7910 7.7910 10.4415 10.4415 10.5197 10.5197 12.6444 12.6444 12.6560 12.6560 12.7976 12.7976 12.8940 12.8940 13.5890 13.5890 13.6411 13.6411 14.0497 14.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 5965 PWs) bands (ev): -44.2894 -44.2894 -44.2893 -44.2893 -21.9506 -21.9506 -21.9218 -21.9218 -21.1350 -21.1350 -21.1350 -21.1350 -19.9264 -19.9264 -19.8733 -19.8733 -19.8146 -19.8146 -19.8016 -19.8016 -5.2811 -5.2811 -5.2807 -5.2807 -4.9989 -4.9989 -4.9986 -4.9986 -4.4537 -4.4537 -4.4520 -4.4520 -2.0168 -2.0168 -1.9597 -1.9597 -1.9114 -1.9114 -1.8883 -1.8883 5.2226 5.2226 5.2418 5.2418 5.4854 5.4854 5.6208 5.6208 6.0432 6.0432 6.1602 6.1602 6.5392 6.5392 6.5986 6.5986 6.9815 6.9815 7.2009 7.2009 7.5096 7.5096 7.5992 7.5992 10.6771 10.6771 10.7695 10.7695 12.6063 12.6063 12.6306 12.6306 12.7153 12.7153 12.8613 12.8613 13.5775 13.5775 13.7204 13.7204 14.0124 14.0125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.0687 ( 5959 PWs) bands (ev): -44.2893 -44.2893 -44.2893 -44.2893 -21.9506 -21.9506 -21.9218 -21.9218 -21.1350 -21.1350 -21.1350 -21.1350 -19.9264 -19.9264 -19.8733 -19.8733 -19.8146 -19.8146 -19.8016 -19.8016 -5.2810 -5.2810 -5.2808 -5.2808 -4.9989 -4.9989 -4.9986 -4.9986 -4.4532 -4.4532 -4.4524 -4.4524 -2.0160 -2.0160 -1.9626 -1.9626 -1.9045 -1.9045 -1.8930 -1.8930 5.2213 5.2213 5.2405 5.2405 5.5153 5.5153 5.5884 5.5884 6.0694 6.0694 6.1343 6.1343 6.5409 6.5409 6.5873 6.5873 7.0407 7.0407 7.1537 7.1537 7.5329 7.5329 7.5777 7.5777 10.6790 10.6790 10.7686 10.7686 12.6083 12.6083 12.6301 12.6301 12.7451 12.7451 12.8183 12.8183 13.6056 13.6056 13.7100 13.7100 14.0848 14.0848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3714 ev ! total energy = -438.07514353 Ry Harris-Foulkes estimate = -438.07514352 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.18296629 Ry hartree contribution = 100.87672590 Ry xc contribution = -80.59199512 Ry ewald contribution = -314.17690802 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KNbS2.save init_run : 3.06s CPU 3.16s WALL ( 1 calls) electrons : 88.00s CPU 89.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.70s CPU 2.74s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 75.74s CPU 76.63s WALL ( 10 calls) sum_band : 10.87s CPU 10.97s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.39s CPU 1.44s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.31s WALL ( 672 calls) cegterg : 71.45s CPU 72.14s WALL ( 320 calls) Called by sum_band: sum_band:bec : 2.92s CPU 2.94s WALL ( 320 calls) addusdens : 0.94s CPU 0.95s WALL ( 10 calls) Called by *egterg: h_psi : 37.81s CPU 38.32s WALL ( 1750 calls) s_psi : 6.35s CPU 6.43s WALL ( 1750 calls) g_psi : 0.12s CPU 0.10s WALL ( 1398 calls) cdiaghg : 21.04s CPU 21.35s WALL ( 1686 calls) cegterg:over : 3.01s CPU 2.97s WALL ( 1398 calls) cegterg:upda : 2.56s CPU 2.69s WALL ( 1398 calls) cegterg:last : 0.80s CPU 0.78s WALL ( 320 calls) cdiaghg:chol : 1.21s CPU 1.25s WALL ( 1686 calls) cdiaghg:inve : 0.88s CPU 0.90s WALL ( 1686 calls) cdiaghg:para : 1.51s CPU 1.60s WALL ( 3372 calls) Called by h_psi: h_psi:vloc : 27.96s CPU 28.41s WALL ( 1750 calls) h_psi:vnl : 9.71s CPU 9.77s WALL ( 1750 calls) add_vuspsi : 5.33s CPU 5.40s WALL ( 1750 calls) General routines calbec : 5.86s CPU 5.87s WALL ( 2070 calls) fft : 0.10s CPU 0.10s WALL ( 304 calls) ffts : 0.03s CPU 0.01s WALL ( 80 calls) fftw : 30.90s CPU 31.27s WALL ( 350972 calls) interpolate : 0.06s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 11.29s CPU 11.25s WALL ( 351356 calls) PWSCF : 1m36.22s CPU 1m39.64s WALL This run was terminated on: 19:39: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=