Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:59: 7 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 Ga.rel-pbe-dnl-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 23 16 5 2279 1412 215 Max 25 17 6 2289 1445 237 Sum 835 595 187 82211 51325 8151 bravais-lattice index = 14 lattice parameter (alat) = 7.0865 a.u. unit-cell volume = 1308.3765 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 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)= 7.086472 celldm(2)= 1.000000 celldm(3)= 4.245333 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 4.245333 ) 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 0.235553 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 Se 6.00 78.96000 Se( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( 2.1226667 ) 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 ) ( 2.1226667 ) 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 ) ( 2.1226667 ) 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 ) ( 2.1226667 ) 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 ) ( 2.1226667 ) 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 ) ( 2.1226667 ) 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 ) ( 2.1226667 ) 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 ) ( 2.1226667 ) 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 ) ( 2.1226667 ) 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 ) ( 2.1226667 ) 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 ) ( 2.1226667 ) 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 ) ( 2.1226667 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0785176), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0785176), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0785176), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0785176), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0785176), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0785176), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0785176), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0785176), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0785176), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0785176), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0785176), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0785176), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0785176), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0785176), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 7) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0800000 k( 17) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0800000 k( 19) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0800000 k( 21) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 23) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000 Dense grid: 82211 G-vectors FFT dimensions: ( 36, 36, 150) Smooth grid: 51325 G-vectors FFT dimensions: ( 30, 30, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 364, 92) NL pseudopotentials 0.53 Mb ( 182, 192) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2289) G-vector shells 0.01 Mb ( 1109) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 364, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.54 Mb ( 192, 2, 92) 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 75.98886, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 36.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 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 = 9.91E-05, avg # of iterations = 4.4 total cpu time spent up to now is 18.1 secs total energy = -767.30193354 Ry Harris-Foulkes estimate = -767.33266293 Ry estimated scf accuracy < 0.07475147 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-05, avg # of iterations = 2.2 total cpu time spent up to now is 24.5 secs total energy = -767.31177258 Ry Harris-Foulkes estimate = -767.31816407 Ry estimated scf accuracy < 0.01153249 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 3.7 total cpu time spent up to now is 33.4 secs total energy = -767.31324134 Ry Harris-Foulkes estimate = -767.31622187 Ry estimated scf accuracy < 0.00561548 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-06, avg # of iterations = 4.2 total cpu time spent up to now is 41.3 secs total energy = -767.31415244 Ry Harris-Foulkes estimate = -767.31630021 Ry estimated scf accuracy < 0.00633115 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-06, avg # of iterations = 2.0 total cpu time spent up to now is 47.5 secs total energy = -767.31517405 Ry Harris-Foulkes estimate = -767.31520759 Ry estimated scf accuracy < 0.00008042 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 2.1 total cpu time spent up to now is 54.6 secs total energy = -767.31519594 Ry Harris-Foulkes estimate = -767.31519584 Ry estimated scf accuracy < 0.00000155 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-09, avg # of iterations = 2.9 total cpu time spent up to now is 62.6 secs total energy = -767.31519645 Ry Harris-Foulkes estimate = -767.31519639 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 2.1 total cpu time spent up to now is 69.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6453 PWs) bands (ev): -9.3300 -9.3300 -9.3217 -9.3217 -8.3070 -8.3070 -8.3068 -8.3068 -8.3063 -8.3063 -8.3061 -8.3061 -8.3022 -8.3022 -8.3019 -8.3019 -8.2871 -8.2871 -8.2831 -8.2831 -7.8875 -7.8875 -7.8817 -7.8817 -7.8669 -7.8669 -7.8639 -7.8639 -7.8386 -7.8386 -7.8356 -7.8356 -7.8320 -7.8320 -7.8310 -7.8310 -7.8256 -7.8256 -7.8245 -7.8245 -7.8201 -7.8201 -7.8147 -7.8147 -7.1539 -7.1539 -7.1062 -7.1062 -1.2854 -1.2854 -0.8468 -0.8468 1.6459 1.6459 3.3289 3.3289 3.8538 3.8538 3.8726 3.8726 4.1387 4.1387 4.1507 4.1507 4.4545 4.4545 5.4211 5.4211 5.4287 5.4287 5.7023 5.7023 5.7313 5.7313 6.5989 6.5989 7.8259 7.8259 8.7908 8.7908 8.9971 8.9971 9.0524 9.0524 9.1714 9.1714 10.8291 10.8292 10.9577 10.9579 10.9586 10.9588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.0785 ( 6460 PWs) bands (ev): -9.3279 -9.3279 -9.3238 -9.3238 -8.3070 -8.3070 -8.3069 -8.3069 -8.3063 -8.3063 -8.3061 -8.3061 -8.3021 -8.3021 -8.3021 -8.3021 -8.2861 -8.2861 -8.2840 -8.2840 -7.8863 -7.8863 -7.8834 -7.8834 -7.8660 -7.8660 -7.8645 -7.8645 -7.8380 -7.8380 -7.8365 -7.8365 -7.8318 -7.8318 -7.8313 -7.8313 -7.8253 -7.8253 -7.8247 -7.8247 -7.8187 -7.8187 -7.8160 -7.8160 -7.1420 -7.1420 -7.1182 -7.1182 -1.1928 -1.1928 -0.9774 -0.9774 1.9621 1.9621 2.7081 2.7081 3.8567 3.8567 3.8633 3.8633 4.1417 4.1417 4.1477 4.1477 5.1426 5.1426 5.4075 5.4075 5.4755 5.4755 5.7096 5.7096 5.7241 5.7241 6.1941 6.1941 7.8707 7.8707 8.1178 8.1178 9.0712 9.0712 9.1078 9.1078 10.1509 10.1509 10.8609 10.8610 10.9198 10.9199 10.9898 11.4126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 6475 PWs) bands (ev): -9.2850 -9.2850 -9.2776 -9.2776 -8.3242 -8.3242 -8.3235 -8.3235 -8.3012 -8.3012 -8.3008 -8.3008 -8.2912 -8.2912 -8.2874 -8.2874 -8.2836 -8.2836 -8.2825 -8.2825 -7.9005 -7.9005 -7.8980 -7.8980 -7.8608 -7.8608 -7.8601 -7.8601 -7.8405 -7.8405 -7.8393 -7.8393 -7.8263 -7.8263 -7.8215 -7.8215 -7.8199 -7.8199 -7.8196 -7.8196 -7.8173 -7.8173 -7.8123 -7.8123 -7.0352 -7.0352 -6.9894 -6.9894 -1.2174 -1.2174 -0.7924 -0.7924 1.6643 1.6643 3.1079 3.1079 3.2797 3.2797 3.2991 3.2991 3.8893 3.8893 3.9033 3.9033 4.5504 4.5504 4.9032 4.9032 5.1811 5.1811 5.4500 5.4500 5.4652 5.4652 6.8263 6.8263 8.4052 8.4052 9.0017 9.0017 9.3263 9.3263 9.3951 9.3951 9.5549 9.5549 10.5242 10.5242 10.5972 10.5972 11.0224 11.0227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5836 0.5836 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 0.0000 0.0000 k = 0.0000 0.1155 0.0785 ( 6478 PWs) bands (ev): -9.2831 -9.2831 -9.2795 -9.2795 -8.3241 -8.3241 -8.3237 -8.3237 -8.3011 -8.3011 -8.3009 -8.3009 -8.2904 -8.2904 -8.2885 -8.2885 -8.2832 -8.2832 -8.2827 -8.2827 -7.8999 -7.8999 -7.8986 -7.8986 -7.8607 -7.8607 -7.8603 -7.8603 -7.8402 -7.8402 -7.8396 -7.8396 -7.8254 -7.8254 -7.8232 -7.8232 -7.8197 -7.8197 -7.8195 -7.8195 -7.8157 -7.8157 -7.8133 -7.8133 -7.0238 -7.0238 -7.0009 -7.0009 -1.1274 -1.1274 -0.9184 -0.9184 1.9593 1.9593 2.6301 2.6301 3.2837 3.2837 3.2926 3.2926 3.8928 3.8928 3.8997 3.8997 4.7754 4.7754 4.8793 4.8793 5.3872 5.3872 5.4424 5.4424 5.6281 5.6281 6.4122 6.4122 8.4286 8.4286 8.5850 8.5850 9.4198 9.4198 9.4669 9.4669 10.1005 10.1005 10.4864 10.4864 10.7217 10.7218 11.0698 11.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6491 PWs) bands (ev): -9.1723 -9.1723 -9.1674 -9.1674 -8.3551 -8.3551 -8.3541 -8.3541 -8.2951 -8.2951 -8.2941 -8.2941 -8.2924 -8.2924 -8.2902 -8.2902 -8.2412 -8.2412 -8.2392 -8.2392 -7.9246 -7.9246 -7.9224 -7.9224 -7.8509 -7.8509 -7.8502 -7.8502 -7.8417 -7.8417 -7.8399 -7.8399 -7.8156 -7.8156 -7.8150 -7.8150 -7.8119 -7.8119 -7.8103 -7.8103 -7.7835 -7.7835 -7.7819 -7.7819 -6.7221 -6.7221 -6.6807 -6.6807 -1.0437 -1.0437 -0.6650 -0.6650 1.5492 1.5492 2.1006 2.1006 2.1240 2.1240 2.2978 2.2978 3.5568 3.5568 3.5755 3.5755 4.0254 4.0254 4.6912 4.6912 4.9867 4.9867 5.0667 5.0667 5.1175 5.1175 6.7105 6.7105 8.6104 8.6104 8.9836 8.9836 9.2331 9.2331 9.4017 9.4017 9.7432 9.7432 10.4125 10.4125 10.8378 10.8378 11.1065 11.1904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0785 ( 6480 PWs) bands (ev): -9.1711 -9.1711 -9.1686 -9.1686 -8.3548 -8.3548 -8.3543 -8.3543 -8.2949 -8.2949 -8.2945 -8.2945 -8.2917 -8.2917 -8.2906 -8.2906 -8.2407 -8.2407 -8.2397 -8.2397 -7.9240 -7.9240 -7.9229 -7.9229 -7.8507 -7.8507 -7.8503 -7.8503 -7.8412 -7.8412 -7.8404 -7.8404 -7.8154 -7.8154 -7.8151 -7.8151 -7.8115 -7.8115 -7.8107 -7.8107 -7.7831 -7.7831 -7.7824 -7.7824 -6.7118 -6.7118 -6.6911 -6.6911 -0.9622 -0.9622 -0.7756 -0.7756 1.7447 1.7447 2.0788 2.0788 2.1115 2.1115 2.1618 2.1618 3.5614 3.5614 3.5707 3.5707 4.0736 4.0736 4.2950 4.2950 5.0402 5.0402 5.0631 5.0631 5.7115 5.7115 6.4301 6.4301 8.5882 8.5882 8.7052 8.7052 9.2942 9.2942 9.3972 9.3972 10.0283 10.0283 10.3569 10.3569 10.8666 10.8666 11.1757 11.1757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 6473 PWs) bands (ev): -9.0485 -9.0485 -9.0463 -9.0463 -8.3876 -8.3876 -8.3866 -8.3866 -8.2931 -8.2931 -8.2927 -8.2927 -8.2902 -8.2902 -8.2894 -8.2894 -8.1801 -8.1801 -8.1753 -8.1753 -7.9400 -7.9400 -7.9362 -7.9362 -7.8468 -7.8468 -7.8454 -7.8454 -7.8422 -7.8422 -7.8402 -7.8402 -7.8099 -7.8099 -7.8091 -7.8091 -7.8034 -7.8034 -7.8024 -7.8024 -7.6960 -7.6960 -7.6914 -7.6914 -6.2992 -6.2992 -6.2653 -6.2653 -0.8868 -0.8868 -0.6145 -0.6145 0.9433 0.9433 1.1261 1.1261 1.1588 1.1588 1.2105 1.2105 3.2173 3.2173 3.2412 3.2412 3.8721 3.8721 4.6127 4.6127 4.6937 4.6937 4.8773 4.8773 5.2922 5.2922 6.1044 6.1044 8.1151 8.1151 8.2443 8.2443 8.7062 8.7062 9.0376 9.0376 9.5379 9.5379 10.1096 10.1096 10.2984 10.2984 11.1199 11.1199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3464 0.0785 ( 6463 PWs) bands (ev): -9.0480 -9.0480 -9.0469 -9.0469 -8.3873 -8.3873 -8.3868 -8.3868 -8.2930 -8.2930 -8.2928 -8.2928 -8.2900 -8.2900 -8.2896 -8.2896 -8.1789 -8.1789 -8.1765 -8.1765 -7.9390 -7.9390 -7.9371 -7.9371 -7.8466 -7.8466 -7.8459 -7.8459 -7.8415 -7.8415 -7.8406 -7.8406 -7.8097 -7.8097 -7.8093 -7.8093 -7.8031 -7.8031 -7.8026 -7.8026 -7.6948 -7.6948 -7.6925 -7.6925 -6.2907 -6.2907 -6.2738 -6.2738 -0.8257 -0.8257 -0.6906 -0.6906 0.9834 0.9834 1.0666 1.0666 1.1910 1.1910 1.2233 1.2233 3.2232 3.2232 3.2351 3.2351 3.9998 3.9998 4.3826 4.3826 4.6673 4.6673 4.6860 4.6860 5.7501 5.7501 6.0612 6.0612 8.0061 8.0061 8.1914 8.1914 8.6819 8.6819 8.8834 8.8834 9.7307 9.7307 10.0195 10.0195 10.6034 10.6034 11.2323 11.2323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 6459 PWs) bands (ev): -8.9653 -8.9653 -8.9646 -8.9646 -8.4110 -8.4110 -8.4095 -8.4095 -8.2919 -8.2919 -8.2915 -8.2915 -8.2892 -8.2892 -8.2887 -8.2887 -8.1313 -8.1313 -8.1241 -8.1241 -7.9469 -7.9469 -7.9417 -7.9417 -7.8458 -7.8458 -7.8432 -7.8432 -7.8424 -7.8424 -7.8392 -7.8392 -7.8046 -7.8046 -7.8037 -7.8037 -7.7976 -7.7976 -7.7967 -7.7967 -7.5754 -7.5754 -7.5705 -7.5705 -5.8966 -5.8966 -5.8749 -5.8749 -0.9469 -0.9469 -0.8362 -0.8362 0.2054 0.2054 0.2724 0.2724 0.7387 0.7387 0.8136 0.8136 2.9748 2.9748 3.0021 3.0021 4.2976 4.2976 4.3740 4.3740 4.4359 4.4359 4.8734 4.8734 5.4326 5.4326 5.6864 5.6864 7.2639 7.2639 7.9120 7.9120 8.2060 8.2060 8.7412 8.7412 9.4372 9.4372 9.5125 9.5125 9.8194 9.8194 10.9623 10.9623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4619 0.0785 ( 6457 PWs) bands (ev): -8.9651 -8.9651 -8.9648 -8.9648 -8.4106 -8.4106 -8.4099 -8.4099 -8.2918 -8.2918 -8.2916 -8.2916 -8.2891 -8.2891 -8.2888 -8.2888 -8.1296 -8.1296 -8.1259 -8.1259 -7.9456 -7.9456 -7.9430 -7.9430 -7.8455 -7.8455 -7.8444 -7.8444 -7.8410 -7.8410 -7.8397 -7.8397 -7.8044 -7.8044 -7.8039 -7.8039 -7.7974 -7.7974 -7.7970 -7.7970 -7.5742 -7.5742 -7.5717 -7.5717 -5.8912 -5.8912 -5.8803 -5.8803 -0.9194 -0.9194 -0.8640 -0.8640 0.2146 0.2146 0.2476 0.2476 0.7675 0.7675 0.8047 0.8047 2.9814 2.9814 2.9951 2.9951 4.3478 4.3478 4.3829 4.3829 4.4488 4.4488 4.6577 4.6577 5.5758 5.5758 5.7582 5.7582 7.2819 7.2819 7.6606 7.6606 8.3527 8.3527 8.6113 8.6113 9.3961 9.3961 9.6206 9.6206 10.1176 10.1176 10.9678 10.9678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6420 PWs) bands (ev): -8.9380 -8.9380 -8.9374 -8.9374 -8.4194 -8.4194 -8.4176 -8.4176 -8.2911 -8.2911 -8.2903 -8.2903 -8.2896 -8.2896 -8.2889 -8.2889 -8.1143 -8.1143 -8.1062 -8.1062 -7.9487 -7.9487 -7.9430 -7.9430 -7.8457 -7.8457 -7.8425 -7.8425 -7.8423 -7.8423 -7.8385 -7.8385 -7.8021 -7.8021 -7.8012 -7.8012 -7.7956 -7.7956 -7.7948 -7.7948 -7.5135 -7.5135 -7.5098 -7.5098 -5.7176 -5.7176 -5.7068 -5.7068 -1.0414 -1.0414 -1.0199 -1.0199 -0.1033 -0.1033 -0.0891 -0.0891 0.7060 0.7060 0.7850 0.7850 2.8878 2.8878 2.9163 2.9163 4.2638 4.2638 4.3320 4.3320 4.6839 4.6839 4.8821 4.8821 5.1033 5.1033 5.8632 5.8632 6.7796 6.7796 7.9356 7.9356 7.9584 7.9584 8.5984 8.5984 9.2652 9.2652 9.3848 9.3848 9.6403 9.6403 10.8924 10.8924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9774 0.9774 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 = 0.0000-0.5774 0.0785 ( 6422 PWs) bands (ev): -8.9379 -8.9379 -8.9376 -8.9376 -8.4189 -8.4189 -8.4180 -8.4180 -8.2909 -8.2909 -8.2906 -8.2906 -8.2893 -8.2893 -8.2890 -8.2890 -8.1124 -8.1124 -8.1083 -8.1083 -7.9473 -7.9473 -7.9444 -7.9444 -7.8452 -7.8452 -7.8441 -7.8441 -7.8405 -7.8405 -7.8391 -7.8391 -7.8019 -7.8019 -7.8015 -7.8015 -7.7954 -7.7954 -7.7950 -7.7950 -7.5126 -7.5126 -7.5107 -7.5107 -5.7150 -5.7150 -5.7096 -5.7096 -1.0349 -1.0349 -1.0241 -1.0241 -0.1052 -0.1052 -0.0981 -0.0981 0.7320 0.7320 0.7716 0.7716 2.8947 2.8947 2.9090 2.9090 4.2803 4.2803 4.3142 4.3142 4.6231 4.6231 4.7303 4.7303 5.4191 5.4191 5.8431 5.8431 6.8420 6.8420 7.3716 7.3716 8.3169 8.3169 8.5348 8.5348 9.2487 9.2487 9.4821 9.4821 9.9329 9.9329 10.8380 10.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3065 0.3065 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 = 0.1000 0.1732-0.0000 ( 6493 PWs) bands (ev): -9.2063 -9.2063 -9.2005 -9.2005 -8.3501 -8.3501 -8.3408 -8.3408 -8.2961 -8.2961 -8.2956 -8.2956 -8.2919 -8.2919 -8.2898 -8.2898 -8.2557 -8.2557 -8.2540 -8.2540 -7.9238 -7.9238 -7.9120 -7.9120 -7.8526 -7.8526 -7.8518 -7.8518 -7.8415 -7.8415 -7.8389 -7.8389 -7.8180 -7.8180 -7.8169 -7.8169 -7.8159 -7.8159 -7.8131 -7.8131 -7.7979 -7.7979 -7.7943 -7.7943 -6.8205 -6.8205 -6.7776 -6.7776 -1.0955 -1.0955 -0.7000 -0.7000 1.6219 1.6219 2.4561 2.4561 2.4907 2.4907 2.5862 2.5862 3.5487 3.5487 3.6002 3.6002 4.2642 4.2642 4.6536 4.6536 4.9936 4.9936 5.0832 5.0832 5.1488 5.1488 6.8377 6.8377 8.9285 8.9285 9.0459 9.0459 9.4825 9.4825 9.8179 9.8179 10.0414 10.0414 10.2043 10.2043 10.2963 10.2963 11.0487 11.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3768 0.3768 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 0.0000 0.0000 k = 0.1000 0.1732 0.0785 ( 6486 PWs) bands (ev): -9.2049 -9.2049 -9.2018 -9.2018 -8.3501 -8.3501 -8.3408 -8.3408 -8.2961 -8.2961 -8.2956 -8.2956 -8.2914 -8.2914 -8.2903 -8.2903 -8.2557 -8.2557 -8.2540 -8.2540 -7.9238 -7.9238 -7.9120 -7.9120 -7.8525 -7.8525 -7.8519 -7.8519 -7.8412 -7.8412 -7.8391 -7.8391 -7.8179 -7.8179 -7.8172 -7.8172 -7.8153 -7.8153 -7.8135 -7.8135 -7.7979 -7.7979 -7.7943 -7.7943 -6.8099 -6.8099 -6.7883 -6.7883 -1.0109 -1.0109 -0.8161 -0.8161 1.8573 1.8573 2.3296 2.3296 2.4620 2.4620 2.4909 2.4909 3.5495 3.5495 3.5991 3.5991 4.2807 4.2807 4.3991 4.3991 5.0262 5.0262 5.0909 5.0909 5.7060 5.7060 6.4890 6.4890 8.8711 8.8711 8.9220 8.9220 9.5552 9.5552 9.7067 9.7067 10.1203 10.1203 10.2452 10.2452 10.6791 10.6791 11.0213 11.0213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 6466 PWs) bands (ev): -9.0898 -9.0898 -9.0852 -9.0852 -8.3841 -8.3841 -8.3675 -8.3675 -8.2938 -8.2938 -8.2918 -8.2918 -8.2904 -8.2904 -8.2898 -8.2898 -8.2052 -8.2052 -8.1971 -8.1971 -7.9449 -7.9449 -7.9254 -7.9254 -7.8460 -7.8460 -7.8451 -7.8451 -7.8412 -7.8412 -7.8390 -7.8390 -7.8123 -7.8123 -7.8113 -7.8113 -7.8086 -7.8086 -7.8073 -7.8073 -7.7329 -7.7329 -7.7279 -7.7279 -6.4532 -6.4532 -6.4159 -6.4159 -0.9196 -0.9196 -0.5966 -0.5966 1.2485 1.2485 1.5174 1.5174 1.5373 1.5373 1.6477 1.6477 3.0632 3.0632 3.1278 3.1278 3.9002 3.9002 4.4420 4.4420 4.5680 4.5680 4.8532 4.8532 5.2754 5.2754 6.4652 6.4652 8.7254 8.7254 8.8244 8.8244 8.9569 8.9569 9.6628 9.6628 9.9874 9.9874 10.4073 10.4073 10.6612 10.6612 11.0023 11.0024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1000 0.2887 0.0785 ( 6463 PWs) bands (ev): -9.0894 -9.0894 -9.0856 -9.0856 -8.3841 -8.3841 -8.3675 -8.3675 -8.2938 -8.2938 -8.2918 -8.2918 -8.2903 -8.2903 -8.2899 -8.2899 -8.2051 -8.2051 -8.1972 -8.1972 -7.9449 -7.9449 -7.9254 -7.9254 -7.8460 -7.8460 -7.8451 -7.8451 -7.8410 -7.8410 -7.8391 -7.8391 -7.8122 -7.8122 -7.8114 -7.8114 -7.8083 -7.8083 -7.8076 -7.8076 -7.7326 -7.7326 -7.7283 -7.7283 -6.4441 -6.4441 -6.4250 -6.4250 -0.8488 -0.8488 -0.6890 -0.6890 1.3433 1.3433 1.4799 1.4799 1.5512 1.5512 1.6126 1.6126 3.0645 3.0645 3.1260 3.1260 4.0020 4.0020 4.3159 4.3159 4.5281 4.5281 4.5788 4.5788 5.8185 5.8185 6.3226 6.3226 8.5417 8.5417 8.6349 8.6349 9.1706 9.1706 9.4604 9.4604 10.2898 10.2898 10.5154 10.5154 10.7830 10.7830 10.9150 10.9151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 6451 PWs) bands (ev): -8.9919 -8.9919 -8.9857 -8.9857 -8.4125 -8.4125 -8.3923 -8.3923 -8.2925 -8.2925 -8.2913 -8.2913 -8.2880 -8.2880 -8.2876 -8.2876 -8.1523 -8.1523 -8.1387 -8.1387 -7.9556 -7.9556 -7.9336 -7.9336 -7.8443 -7.8443 -7.8428 -7.8428 -7.8398 -7.8398 -7.8383 -7.8383 -7.8070 -7.8070 -7.8060 -7.8060 -7.8014 -7.8014 -7.8006 -7.8006 -7.6211 -7.6211 -7.6115 -7.6115 -6.0332 -6.0332 -6.0054 -6.0054 -0.8596 -0.8596 -0.6753 -0.6753 0.5371 0.5371 0.6634 0.6634 0.9105 0.9105 0.9560 0.9560 2.6676 2.6676 2.7359 2.7359 3.9199 3.9199 4.0192 4.0192 4.3833 4.3833 4.9354 4.9354 5.7025 5.7025 5.8483 5.8483 7.8283 7.8283 8.3715 8.3715 8.5167 8.5167 9.3342 9.3342 9.8190 9.8190 9.8345 9.8345 10.5084 10.5084 10.5543 10.5543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1000 0.4041 0.0785 ( 6451 PWs) bands (ev): -8.9918 -8.9918 -8.9858 -8.9858 -8.4125 -8.4125 -8.3923 -8.3923 -8.2925 -8.2925 -8.2913 -8.2913 -8.2880 -8.2880 -8.2876 -8.2876 -8.1520 -8.1520 -8.1390 -8.1390 -7.9555 -7.9555 -7.9337 -7.9337 -7.8442 -7.8442 -7.8430 -7.8430 -7.8394 -7.8394 -7.8385 -7.8385 -7.8069 -7.8069 -7.8061 -7.8061 -7.8012 -7.8012 -7.8008 -7.8008 -7.6207 -7.6207 -7.6119 -7.6119 -6.0266 -6.0266 -6.0121 -6.0121 -0.8170 -0.8170 -0.7237 -0.7237 0.5577 0.5577 0.6223 0.6223 0.9380 0.9380 0.9600 0.9600 2.6697 2.6697 2.7331 2.7331 3.9458 3.9458 4.0208 4.0208 4.4423 4.4423 4.6861 4.6861 5.8822 5.8822 5.9212 5.9212 7.7824 7.7824 8.0915 8.0915 8.7458 8.7458 9.1020 9.1020 9.9638 9.9638 10.1977 10.1977 10.3274 10.3274 10.6881 10.6881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 6424 PWs) bands (ev): -8.9415 -8.9415 -8.9339 -8.9339 -8.4281 -8.4281 -8.4065 -8.4065 -8.2914 -8.2914 -8.2906 -8.2906 -8.2873 -8.2873 -8.2866 -8.2866 -8.1219 -8.1219 -8.1064 -8.1064 -7.9594 -7.9594 -7.9372 -7.9372 -7.8449 -7.8449 -7.8427 -7.8427 -7.8387 -7.8387 -7.8363 -7.8363 -7.8031 -7.8031 -7.8024 -7.8024 -7.7972 -7.7972 -7.7965 -7.7965 -7.5179 -7.5179 -7.5081 -7.5081 -5.7264 -5.7264 -5.7118 -5.7118 -0.9690 -0.9690 -0.9093 -0.9093 0.0035 0.0035 0.0458 0.0458 0.7493 0.7493 0.8221 0.8221 2.4588 2.4588 2.5306 2.5306 3.7326 3.7326 3.8031 3.8031 4.8723 4.8723 4.9803 4.9803 5.3220 5.3220 6.1031 6.1031 6.9600 6.9600 8.0283 8.0283 8.3199 8.3199 9.1708 9.1708 9.3704 9.3704 9.7573 9.7573 10.1592 10.1592 10.2711 10.2711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.0785 ( 6426 PWs) bands (ev): -8.9415 -8.9415 -8.9339 -8.9339 -8.4281 -8.4281 -8.4065 -8.4065 -8.2913 -8.2913 -8.2906 -8.2906 -8.2873 -8.2873 -8.2866 -8.2866 -8.1214 -8.1214 -8.1071 -8.1071 -7.9592 -7.9592 -7.9373 -7.9373 -7.8448 -7.8448 -7.8428 -7.8428 -7.8384 -7.8384 -7.8365 -7.8365 -7.8030 -7.8030 -7.8025 -7.8025 -7.7970 -7.7970 -7.7967 -7.7967 -7.5176 -7.5176 -7.5083 -7.5083 -5.7231 -5.7231 -5.7150 -5.7150 -0.9575 -0.9575 -0.9191 -0.9191 0.0026 0.0026 0.0354 0.0354 0.7742 0.7742 0.8108 0.8108 2.4617 2.4617 2.5269 2.5269 3.7349 3.7349 3.8006 3.8006 4.8011 4.8011 4.8700 4.8700 5.6241 5.6241 6.0602 6.0602 7.0163 7.0163 7.5514 7.5514 8.6400 8.6400 8.9774 8.9774 9.6177 9.6177 9.9714 9.9714 10.0946 10.0946 10.3698 10.3698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6453 PWs) bands (ev): -9.0026 -9.0026 -8.9942 -8.9942 -8.4132 -8.4132 -8.3845 -8.3845 -8.2927 -8.2927 -8.2906 -8.2906 -8.2868 -8.2868 -8.2866 -8.2866 -8.1631 -8.1631 -8.1452 -8.1452 -7.9615 -7.9615 -7.9301 -7.9301 -7.8422 -7.8422 -7.8416 -7.8416 -7.8374 -7.8374 -7.8368 -7.8368 -7.8078 -7.8078 -7.8067 -7.8067 -7.8054 -7.8054 -7.8044 -7.8044 -7.6376 -7.6376 -7.6254 -7.6254 -6.0849 -6.0849 -6.0547 -6.0547 -0.8197 -0.8197 -0.5988 -0.5988 0.7244 0.7244 0.8981 0.8981 1.0999 1.0999 1.1378 1.1378 2.3064 2.3064 2.4041 2.4041 3.6535 3.6535 3.7664 3.7664 4.2497 4.2497 4.9709 4.9709 5.7267 5.7267 6.1030 6.1030 8.2166 8.2166 8.6534 8.6534 8.8812 8.8812 9.8487 9.8487 9.9404 9.9404 10.1983 10.1983 10.7829 10.7829 11.3689 11.3690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.3464 0.0785 ( 6453 PWs) bands (ev): -9.0026 -9.0026 -8.9942 -8.9942 -8.4132 -8.4132 -8.3845 -8.3845 -8.2927 -8.2927 -8.2906 -8.2906 -8.2868 -8.2868 -8.2866 -8.2866 -8.1631 -8.1631 -8.1452 -8.1452 -7.9615 -7.9615 -7.9301 -7.9301 -7.8421 -7.8421 -7.8417 -7.8417 -7.8374 -7.8374 -7.8368 -7.8368 -7.8076 -7.8076 -7.8068 -7.8068 -7.8052 -7.8052 -7.8046 -7.8046 -7.6375 -7.6375 -7.6256 -7.6256 -6.0780 -6.0780 -6.0617 -6.0617 -0.7701 -0.7701 -0.6582 -0.6582 0.7589 0.7589 0.8485 0.8485 1.1210 1.1210 1.1481 1.1481 2.3078 2.3078 2.4019 2.4019 3.6645 3.6645 3.7543 3.7543 4.3597 4.3597 4.6803 4.6803 5.9807 5.9807 6.1219 6.1219 8.1451 8.1451 8.3866 8.3866 9.1080 9.1080 9.5182 9.5182 10.1386 10.1386 10.6112 10.6112 10.9599 10.9599 11.0292 11.0292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 6434 PWs) bands (ev): -8.9439 -8.9439 -8.9316 -8.9316 -8.4329 -8.4329 -8.3980 -8.3980 -8.2914 -8.2914 -8.2898 -8.2898 -8.2841 -8.2841 -8.2835 -8.2835 -8.1322 -8.1322 -8.1089 -8.1089 -7.9704 -7.9704 -7.9342 -7.9342 -7.8426 -7.8426 -7.8416 -7.8416 -7.8336 -7.8336 -7.8329 -7.8329 -7.8044 -7.8044 -7.8037 -7.8037 -7.8009 -7.8009 -7.8003 -7.8003 -7.5225 -7.5225 -7.5076 -7.5075 -5.7395 -5.7395 -5.7204 -5.7204 -0.8304 -0.8304 -0.7174 -0.7174 0.2145 0.2145 0.3013 0.3013 0.9043 0.9043 0.9531 0.9531 1.7797 1.7797 1.8901 1.8901 3.0728 3.0728 3.1973 3.1973 4.8829 4.8829 5.0837 5.0837 5.6697 5.6697 6.2796 6.2796 7.3464 7.3464 8.2012 8.2012 8.5052 8.5052 9.4206 9.4206 9.9159 9.9159 9.9689 9.9689 10.6713 10.6713 11.2619 11.2619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.4619 0.0785 ( 6429 PWs) bands (ev): -8.9439 -8.9439 -8.9316 -8.9316 -8.4329 -8.4329 -8.3979 -8.3979 -8.2914 -8.2914 -8.2898 -8.2898 -8.2841 -8.2841 -8.2835 -8.2835 -8.1322 -8.1322 -8.1090 -8.1090 -7.9704 -7.9704 -7.9342 -7.9342 -7.8426 -7.8426 -7.8416 -7.8416 -7.8335 -7.8335 -7.8330 -7.8330 -7.8043 -7.8043 -7.8038 -7.8038 -7.8007 -7.8007 -7.8004 -7.8004 -7.5224 -7.5224 -7.5076 -7.5076 -5.7356 -5.7356 -5.7244 -5.7244 -0.8103 -0.8103 -0.7381 -0.7381 0.2201 0.2201 0.2859 0.2859 0.9234 0.9234 0.9489 0.9489 1.7823 1.7823 1.8863 1.8863 3.0856 3.0856 3.1841 3.1841 4.8716 4.8716 4.9730 4.9730 5.9001 5.9001 6.2487 6.2487 7.3894 7.3894 7.8478 7.8478 8.7008 8.7008 9.1047 9.1047 10.1456 10.1456 10.5273 10.5273 10.7836 10.7836 11.0389 11.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 6394 PWs) bands (ev): -8.9242 -8.9242 -8.9104 -8.9104 -8.4397 -8.4397 -8.4030 -8.4030 -8.2908 -8.2908 -8.2895 -8.2895 -8.2831 -8.2831 -8.2824 -8.2824 -8.1214 -8.1214 -8.0969 -8.0969 -7.9731 -7.9731 -7.9357 -7.9357 -7.8430 -7.8430 -7.8421 -7.8421 -7.8323 -7.8323 -7.8313 -7.8313 -7.8031 -7.8031 -7.8027 -7.8027 -7.7987 -7.7987 -7.7984 -7.7984 -7.4678 -7.4678 -7.4529 -7.4529 -5.5897 -5.5897 -5.5796 -5.5796 -0.8656 -0.8656 -0.7965 -0.7965 -0.0026 -0.0026 0.0611 0.0611 0.8473 0.8473 0.8949 0.8949 1.6291 1.6291 1.7379 1.7379 2.8703 2.8703 2.9962 2.9962 5.1907 5.1907 5.3932 5.3932 5.4039 5.4039 6.4201 6.4201 6.9695 6.9695 7.8511 7.8511 8.3093 8.3093 9.2270 9.2270 9.8396 9.8396 10.2273 10.2273 10.2709 10.2709 11.2408 11.2408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.5774 0.0785 ( 6411 PWs) bands (ev): -8.9242 -8.9242 -8.9104 -8.9104 -8.4397 -8.4397 -8.4030 -8.4030 -8.2908 -8.2908 -8.2895 -8.2895 -8.2832 -8.2832 -8.2825 -8.2825 -8.1213 -8.1213 -8.0971 -8.0971 -7.9730 -7.9730 -7.9357 -7.9357 -7.8430 -7.8430 -7.8421 -7.8421 -7.8322 -7.8322 -7.8314 -7.8314 -7.8031 -7.8031 -7.8028 -7.8028 -7.7987 -7.7987 -7.7985 -7.7985 -7.4678 -7.4678 -7.4529 -7.4529 -5.5884 -5.5884 -5.5810 -5.5810 -0.8629 -0.8629 -0.7970 -0.7970 -0.0072 -0.0072 0.0559 0.0559 0.8646 0.8646 0.8896 0.8896 1.6332 1.6332 1.7328 1.7328 2.8834 2.8834 2.9828 2.9828 5.0814 5.0814 5.1287 5.1287 5.9351 5.9351 6.5133 6.5133 6.8670 6.8670 7.4533 7.4533 8.5133 8.5133 8.9152 8.9152 10.2906 10.2906 10.4873 10.4873 10.5741 10.5741 11.0641 11.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0657 0.0657 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 = 0.3000 0.5196-0.0000 ( 6408 PWs) bands (ev): -8.9179 -8.9179 -8.9018 -8.9018 -8.4436 -8.4436 -8.4015 -8.4015 -8.2905 -8.2905 -8.2891 -8.2891 -8.2810 -8.2810 -8.2804 -8.2804 -8.1226 -8.1226 -8.0945 -8.0945 -7.9789 -7.9789 -7.9358 -7.9358 -7.8421 -7.8421 -7.8417 -7.8417 -7.8292 -7.8292 -7.8288 -7.8288 -7.8032 -7.8032 -7.8030 -7.8030 -7.8003 -7.8003 -7.7999 -7.7999 -7.4478 -7.4478 -7.4312 -7.4312 -5.5386 -5.5386 -5.5292 -5.5292 -0.7729 -0.7729 -0.6741 -0.6741 0.0490 0.0490 0.1376 0.1376 0.9744 0.9744 0.9896 0.9896 1.1480 1.1480 1.2937 1.2937 2.4730 2.4730 2.6324 2.6324 5.2770 5.2770 5.5058 5.5058 5.6336 5.6336 6.4520 6.4520 7.1427 7.1427 7.7517 7.7517 7.9715 7.9715 9.1349 9.1349 9.5338 9.5338 10.3241 10.3241 10.8060 10.8060 11.5880 11.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3000 0.5196 0.0785 ( 6423 PWs) bands (ev): -8.9179 -8.9179 -8.9018 -8.9018 -8.4436 -8.4436 -8.4016 -8.4016 -8.2905 -8.2905 -8.2891 -8.2891 -8.2810 -8.2810 -8.2804 -8.2804 -8.1226 -8.1226 -8.0945 -8.0945 -7.9789 -7.9789 -7.9358 -7.9358 -7.8421 -7.8421 -7.8417 -7.8417 -7.8292 -7.8292 -7.8289 -7.8289 -7.8032 -7.8032 -7.8030 -7.8030 -7.8002 -7.8002 -7.8000 -7.8000 -7.4478 -7.4478 -7.4312 -7.4312 -5.5376 -5.5376 -5.5302 -5.5302 -0.7697 -0.7697 -0.6757 -0.6757 0.0461 0.0461 0.1321 0.1321 0.9829 0.9829 0.9920 0.9920 1.1517 1.1517 1.2886 1.2886 2.4929 2.4929 2.6128 2.6128 5.1877 5.1877 5.2507 5.2507 6.1438 6.1438 6.7106 6.7106 6.8691 6.8691 7.4073 7.4073 8.1395 8.1395 8.6025 8.6025 10.2310 10.2310 10.7490 10.7490 11.1193 11.1193 11.2285 11.2285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0567 0.0567 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 6.8309 ev ! total energy = -767.31519647 Ry Harris-Foulkes estimate = -767.31519647 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -481.13525957 Ry hartree contribution = 304.63272328 Ry xc contribution = -199.95343335 Ry ewald contribution = -390.85910929 Ry smearing contrib. (-TS) = -0.00011754 Ry convergence has been achieved in 8 iterations Writing output data file GaSe.save init_run : 2.40s CPU 2.51s WALL ( 1 calls) electrons : 64.85s CPU 65.65s WALL ( 1 calls) Called by init_run: wfcinit : 2.00s CPU 2.08s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 56.29s CPU 56.96s WALL ( 9 calls) sum_band : 7.92s CPU 8.02s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.59s CPU 0.61s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.19s WALL ( 532 calls) cegterg : 53.95s CPU 54.67s WALL ( 252 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.29s WALL ( 252 calls) addusdens : 0.33s CPU 0.34s WALL ( 9 calls) Called by *egterg: h_psi : 31.55s CPU 32.22s WALL ( 1026 calls) s_psi : 4.64s CPU 4.20s WALL ( 1026 calls) g_psi : 0.07s CPU 0.08s WALL ( 746 calls) cdiaghg : 12.84s CPU 12.44s WALL ( 970 calls) cegterg:over : 2.50s CPU 2.46s WALL ( 746 calls) cegterg:upda : 1.47s CPU 1.86s WALL ( 746 calls) cegterg:last : 0.58s CPU 0.75s WALL ( 252 calls) cdiaghg:chol : 0.77s CPU 0.73s WALL ( 970 calls) cdiaghg:inve : 0.49s CPU 0.55s WALL ( 970 calls) cdiaghg:para : 0.68s CPU 0.92s WALL ( 1940 calls) Called by h_psi: h_psi:vloc : 25.92s CPU 26.55s WALL ( 1026 calls) h_psi:vnl : 5.48s CPU 5.51s WALL ( 1026 calls) add_vuspsi : 2.34s CPU 2.81s WALL ( 1026 calls) General routines calbec : 4.36s CPU 3.67s WALL ( 1278 calls) fft : 0.09s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 28.74s CPU 29.52s WALL ( 294844 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 10.66s CPU 10.73s WALL ( 295189 calls) PWSCF : 1m11.30s CPU 1m13.56s WALL This run was terminated on: 19: 0:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=