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 22 16 4 2250 1408 208 Max 23 17 5 2281 1443 235 Sum 823 595 169 81731 51253 8025 bravais-lattice index = 14 lattice parameter (alat) = 7.0714 a.u. unit-cell volume = 1302.7182 (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)= 7.071355 celldm(2)= 1.000000 celldm(3)= 4.254142 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 4.254142 ) 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 0.235065 ) 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 ) ( -2.1270711 ) 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 ) ( 2.1270711 ) 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 ) ( -2.1270711 ) 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 ) ( -2.1270711 ) 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 ) ( 2.1270711 ) 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 ) ( 2.1270711 ) 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 ) ( 2.1270711 ) 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 ) ( -2.1270711 ) 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 ) ( 2.1270711 ) 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 ) ( 2.1270711 ) 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 ) ( -2.1270711 ) 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 ) ( -2.1270711 ) 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 0.0783550), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0783550), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0783550), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0783550), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0783550), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0783550), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0783550), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0783550), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0783550), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0783550), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0783550), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0783550), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0783550), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0783550), 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: 81731 G-vectors FFT dimensions: ( 36, 36, 150) Smooth grid: 51253 G-vectors FFT dimensions: ( 30, 30, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 404, 92) NL pseudopotentials 0.59 Mb ( 202, 192) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2252) G-vector shells 0.01 Mb ( 1022) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 404, 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= -0.000002 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 3.8 secs per-process dynamical memory: 38.2 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 = 2.09E-04, avg # of iterations = 3.5 total cpu time spent up to now is 16.5 secs total energy = -767.62142587 Ry Harris-Foulkes estimate = -767.69524770 Ry estimated scf accuracy < 0.15840004 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 3.5 total cpu time spent up to now is 24.9 secs total energy = -767.61214990 Ry Harris-Foulkes estimate = -767.68740941 Ry estimated scf accuracy < 0.14105260 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 2.8 total cpu time spent up to now is 31.6 secs total energy = -767.64464095 Ry Harris-Foulkes estimate = -767.67413059 Ry estimated scf accuracy < 0.08100567 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 2.1 total cpu time spent up to now is 37.7 secs total energy = -767.65860304 Ry Harris-Foulkes estimate = -767.65956439 Ry estimated scf accuracy < 0.00226911 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 4.4 total cpu time spent up to now is 46.6 secs total energy = -767.65906348 Ry Harris-Foulkes estimate = -767.65908252 Ry estimated scf accuracy < 0.00005180 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-08, avg # of iterations = 2.1 total cpu time spent up to now is 53.7 secs total energy = -767.65907762 Ry Harris-Foulkes estimate = -767.65907761 Ry estimated scf accuracy < 0.00000209 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-09, avg # of iterations = 2.0 total cpu time spent up to now is 60.9 secs total energy = -767.65907825 Ry Harris-Foulkes estimate = -767.65907811 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 2.3 total cpu time spent up to now is 67.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6453 PWs) bands (ev): -9.0026 -9.0026 -9.0026 -9.0026 -8.8887 -8.8887 -8.8886 -8.8886 -8.8886 -8.8886 -8.8883 -8.8883 -8.8707 -8.8707 -8.8706 -8.8706 -8.4871 -8.4871 -8.4870 -8.4870 -8.4438 -8.4438 -8.4437 -8.4437 -8.4420 -8.4420 -8.4418 -8.4418 -8.3809 -8.3809 -8.3809 -8.3809 -8.3107 -8.3107 -8.3008 -8.3008 -8.2756 -8.2756 -8.2754 -8.2754 -7.8560 -7.8560 -7.6444 -7.6444 -7.6155 -7.6155 -7.3860 -7.3860 -1.0592 -1.0592 -0.6774 -0.6774 1.5863 1.5863 2.7096 2.7096 4.5492 4.5492 4.9298 4.9298 5.0612 5.0612 5.1160 5.1160 5.1698 5.1698 5.2095 5.2095 5.3448 5.3448 5.3554 5.3554 5.4995 5.4995 6.2906 6.2906 7.4802 7.4802 8.4976 8.4976 8.7668 8.7668 8.8448 8.8448 10.1889 10.1889 10.2619 10.2619 10.3440 10.3440 10.4256 10.4256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 ( 6448 PWs) bands (ev): -9.0026 -9.0026 -9.0026 -9.0026 -8.8887 -8.8887 -8.8887 -8.8887 -8.8885 -8.8885 -8.8884 -8.8884 -8.8707 -8.8707 -8.8706 -8.8706 -8.4871 -8.4871 -8.4870 -8.4870 -8.4437 -8.4437 -8.4437 -8.4437 -8.4419 -8.4419 -8.4419 -8.4419 -8.3809 -8.3809 -8.3809 -8.3809 -8.3084 -8.3084 -8.3036 -8.3036 -8.2755 -8.2755 -8.2755 -8.2755 -7.8261 -7.8261 -7.7447 -7.7447 -7.5106 -7.5106 -7.4202 -7.4202 -0.9775 -0.9775 -0.7895 -0.7895 1.8315 1.8315 2.3678 2.3678 4.8853 4.8853 4.9461 4.9461 5.0171 5.0171 5.1370 5.1370 5.2279 5.2279 5.2406 5.2406 5.2786 5.2786 5.4237 5.4237 5.4789 5.4789 5.8256 5.8256 7.8538 7.8538 8.3196 8.3196 8.7844 8.7844 8.8228 8.8228 10.2059 10.2059 10.2423 10.2423 10.3630 10.3630 10.4036 10.4036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6441 PWs) bands (ev): -9.0037 -9.0037 -9.0033 -9.0033 -8.9013 -8.9013 -8.8999 -8.8999 -8.8906 -8.8906 -8.8903 -8.8903 -8.8725 -8.8725 -8.8722 -8.8722 -8.5009 -8.5009 -8.4984 -8.4984 -8.4650 -8.4650 -8.4616 -8.4616 -8.4462 -8.4462 -8.4456 -8.4456 -8.3801 -8.3801 -8.3800 -8.3800 -8.3104 -8.3104 -8.3050 -8.3050 -8.2632 -8.2632 -8.2629 -8.2629 -7.7327 -7.7327 -7.5302 -7.5302 -7.5044 -7.5044 -7.2815 -7.2815 -0.9829 -0.9829 -0.6352 -0.6352 1.6532 1.6532 2.5701 2.5701 4.0838 4.0838 4.3461 4.3461 4.4487 4.4487 4.6977 4.6977 4.8945 4.8945 4.9539 4.9539 5.0912 5.0912 5.1506 5.1506 5.2211 5.2211 6.1756 6.1756 8.2262 8.2262 8.9200 8.9200 9.2218 9.2218 9.3772 9.3772 9.9052 9.9052 10.1108 10.1108 10.4515 10.4515 10.4972 10.4972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 ( 6454 PWs) bands (ev): -9.0036 -9.0036 -9.0034 -9.0034 -8.9010 -8.9010 -8.9003 -8.9003 -8.8905 -8.8905 -8.8904 -8.8904 -8.8725 -8.8725 -8.8723 -8.8723 -8.5003 -8.5003 -8.4990 -8.4990 -8.4642 -8.4642 -8.4625 -8.4625 -8.4461 -8.4461 -8.4457 -8.4457 -8.3801 -8.3801 -8.3800 -8.3800 -8.3092 -8.3092 -8.3065 -8.3065 -8.2631 -8.2631 -8.2630 -8.2630 -7.7047 -7.7047 -7.6273 -7.6273 -7.4022 -7.4022 -7.3146 -7.3146 -0.9073 -0.9073 -0.7356 -0.7356 1.8637 1.8637 2.3094 2.3094 4.1979 4.1979 4.3292 4.3292 4.4518 4.4518 4.5570 4.5570 4.9339 4.9339 4.9936 4.9936 5.1024 5.1024 5.1875 5.1875 5.4164 5.4164 5.9108 5.9108 8.4261 8.4261 8.7635 8.7635 9.2602 9.2602 9.3347 9.3347 9.9576 9.9576 10.0590 10.0590 10.4622 10.4622 10.4850 10.4850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6447 PWs) bands (ev): -9.0065 -9.0065 -9.0057 -9.0057 -8.9299 -8.9299 -8.9256 -8.9256 -8.9001 -8.9001 -8.8989 -8.8989 -8.8747 -8.8747 -8.8743 -8.8743 -8.5341 -8.5341 -8.5285 -8.5285 -8.4862 -8.4862 -8.4817 -8.4817 -8.4508 -8.4508 -8.4497 -8.4497 -8.3779 -8.3779 -8.3778 -8.3778 -8.3127 -8.3127 -8.3100 -8.3100 -8.2436 -8.2436 -8.2429 -8.2429 -7.4117 -7.4117 -7.2236 -7.2236 -7.2080 -7.2080 -6.9998 -6.9998 -0.8021 -0.8021 -0.5768 -0.5768 1.7344 1.7344 1.9514 1.9514 2.9243 2.9243 3.1474 3.1474 3.2931 3.2931 4.1936 4.1936 4.4890 4.4890 4.6466 4.6466 4.6943 4.6943 4.8681 4.8681 5.0764 5.0764 5.7956 5.7956 8.5140 8.5140 8.8815 8.8815 8.9585 8.9585 9.0128 9.0128 10.6024 10.6024 10.6844 10.6845 10.7716 10.7716 10.8860 10.8862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 ( 6458 PWs) bands (ev): -9.0063 -9.0063 -9.0059 -9.0059 -8.9289 -8.9289 -8.9267 -8.9267 -8.8998 -8.8998 -8.8992 -8.8992 -8.8746 -8.8746 -8.8744 -8.8744 -8.5328 -8.5328 -8.5300 -8.5300 -8.4850 -8.4850 -8.4828 -8.4828 -8.4505 -8.4505 -8.4500 -8.4500 -8.3779 -8.3779 -8.3779 -8.3779 -8.3121 -8.3121 -8.3108 -8.3108 -8.2434 -8.2434 -8.2431 -8.2431 -7.3864 -7.3864 -7.3160 -7.3160 -7.1106 -7.1106 -7.0301 -7.0301 -0.7499 -0.7499 -0.6377 -0.6377 1.7932 1.7932 1.9008 1.9008 2.9668 2.9668 3.0628 3.0628 3.4888 3.4888 3.8905 3.8905 4.5130 4.5130 4.5832 4.5832 4.7608 4.7608 4.8406 4.8406 5.3561 5.3561 5.6825 5.6825 8.5585 8.5585 8.7152 8.7152 9.0034 9.0034 9.0398 9.0398 10.6681 10.6681 10.7054 10.7054 10.7512 10.7512 10.8077 10.8077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6431 PWs) bands (ev): -9.0104 -9.0104 -9.0093 -9.0093 -8.9612 -8.9612 -8.9562 -8.9562 -8.9104 -8.9104 -8.9089 -8.9089 -8.8757 -8.8757 -8.8753 -8.8753 -8.5599 -8.5599 -8.5548 -8.5548 -8.4961 -8.4961 -8.4927 -8.4927 -8.4503 -8.4503 -8.4496 -8.4496 -8.3748 -8.3748 -8.3747 -8.3747 -8.3145 -8.3145 -8.3132 -8.3132 -8.2272 -8.2272 -8.2268 -8.2268 -6.9766 -6.9766 -6.8092 -6.8092 -6.8038 -6.8038 -6.6215 -6.6215 -0.7234 -0.7234 -0.7044 -0.7044 0.9575 0.9575 1.1757 1.1757 2.0203 2.0203 2.5245 2.5245 2.8593 2.8593 4.0440 4.0440 4.1220 4.1220 4.2791 4.2791 4.3265 4.3265 4.5084 4.5084 4.9646 4.9646 5.0998 5.0998 7.8097 7.8097 8.3899 8.3899 8.4975 8.4975 8.7615 8.7615 10.4513 10.4513 10.4937 10.4937 10.6791 10.6791 10.8071 10.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 ( 6434 PWs) bands (ev): -9.0102 -9.0102 -9.0096 -9.0096 -8.9599 -8.9599 -8.9574 -8.9574 -8.9100 -8.9100 -8.9093 -8.9093 -8.8756 -8.8756 -8.8754 -8.8754 -8.5586 -8.5586 -8.5561 -8.5561 -8.4952 -8.4952 -8.4935 -8.4935 -8.4501 -8.4501 -8.4498 -8.4498 -8.3748 -8.3748 -8.3747 -8.3747 -8.3142 -8.3142 -8.3136 -8.3136 -8.2271 -8.2271 -8.2269 -8.2269 -6.9546 -6.9546 -6.8932 -6.8932 -6.7161 -6.7161 -6.6473 -6.6473 -0.7184 -0.7184 -0.7089 -0.7089 1.0080 1.0080 1.1171 1.1171 2.0844 2.0844 2.2818 2.2818 3.2557 3.2557 3.8065 3.8065 4.1047 4.1047 4.1865 4.1865 4.3923 4.3923 4.4770 4.4770 5.0554 5.0554 5.1053 5.1053 7.9499 7.9499 8.2661 8.2661 8.5183 8.5183 8.6797 8.6797 10.5553 10.5553 10.6333 10.6333 10.7323 10.7323 10.8100 10.8100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6415 PWs) bands (ev): -9.0136 -9.0136 -9.0126 -9.0126 -8.9840 -8.9840 -8.9801 -8.9801 -8.9170 -8.9170 -8.9158 -8.9158 -8.8764 -8.8764 -8.8760 -8.8760 -8.5734 -8.5734 -8.5703 -8.5703 -8.4991 -8.4991 -8.4969 -8.4969 -8.4487 -8.4487 -8.4483 -8.4483 -8.3718 -8.3718 -8.3717 -8.3717 -8.3153 -8.3153 -8.3147 -8.3147 -8.2164 -8.2164 -8.2162 -8.2162 -6.5529 -6.5529 -6.4240 -6.4240 -6.4156 -6.4156 -6.2789 -6.2789 -1.0818 -1.0818 -0.9722 -0.9722 0.1327 0.1327 0.3262 0.3262 1.8759 1.8759 2.4731 2.4731 3.2116 3.2116 3.7849 3.7849 3.9232 3.9232 4.0353 4.0353 4.1508 4.1508 4.2130 4.2130 4.3330 4.3330 4.6293 4.6293 7.5734 7.5734 7.7586 7.7586 8.2712 8.2712 8.4712 8.4712 10.0517 10.0517 10.1255 10.1255 10.3484 10.3484 10.5752 10.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 ( 6417 PWs) bands (ev): -9.0133 -9.0133 -9.0128 -9.0128 -8.9830 -8.9830 -8.9811 -8.9811 -8.9166 -8.9166 -8.9160 -8.9160 -8.8763 -8.8763 -8.8761 -8.8761 -8.5726 -8.5726 -8.5711 -8.5711 -8.4985 -8.4985 -8.4974 -8.4974 -8.4486 -8.4486 -8.4484 -8.4484 -8.3718 -8.3718 -8.3717 -8.3717 -8.3152 -8.3152 -8.3149 -8.3149 -8.2163 -8.2163 -8.2162 -8.2162 -6.5355 -6.5355 -6.4873 -6.4873 -6.3503 -6.3503 -6.2983 -6.2983 -1.0572 -1.0572 -1.0028 -1.0028 0.1841 0.1841 0.2805 0.2805 1.9756 1.9756 2.2451 2.2451 3.5035 3.5035 3.8005 3.8005 3.8521 3.8521 4.0095 4.0095 4.1323 4.1323 4.1841 4.1841 4.3660 4.3660 4.5240 4.5240 7.7270 7.7270 7.9064 7.9064 8.1165 8.1165 8.3015 8.3015 10.0539 10.0539 10.2351 10.2351 10.3775 10.3775 10.6204 10.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6404 PWs) bands (ev): -9.0142 -9.0142 -9.0142 -9.0142 -8.9924 -8.9924 -8.9892 -8.9892 -8.9190 -8.9190 -8.9181 -8.9181 -8.8766 -8.8766 -8.8764 -8.8764 -8.5774 -8.5774 -8.5754 -8.5754 -8.4994 -8.4994 -8.4978 -8.4978 -8.4480 -8.4480 -8.4477 -8.4477 -8.3705 -8.3705 -8.3704 -8.3704 -8.3155 -8.3155 -8.3152 -8.3152 -8.2125 -8.2125 -8.2123 -8.2123 -6.3577 -6.3577 -6.2639 -6.2639 -6.2390 -6.2390 -6.1404 -6.1404 -1.2843 -1.2843 -1.1864 -1.1864 -0.1807 -0.1807 -0.0287 -0.0287 2.0553 2.0553 2.6048 2.6048 3.4470 3.4470 3.6985 3.6985 3.7179 3.7179 3.8626 3.8626 3.9408 3.9408 4.1518 4.1518 4.1940 4.1940 4.3643 4.3643 7.4993 7.4993 7.5720 7.5720 8.1930 8.1930 8.3524 8.3524 9.9340 9.9340 10.0700 10.0700 10.1582 10.1583 10.3510 10.3510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 ( 6406 PWs) bands (ev): -9.0142 -9.0142 -9.0142 -9.0142 -8.9916 -8.9916 -8.9900 -8.9900 -8.9188 -8.9188 -8.9183 -8.9183 -8.8766 -8.8766 -8.8764 -8.8764 -8.5769 -8.5769 -8.5760 -8.5760 -8.4990 -8.4990 -8.4983 -8.4983 -8.4479 -8.4479 -8.4478 -8.4478 -8.3704 -8.3704 -8.3704 -8.3704 -8.3154 -8.3154 -8.3153 -8.3153 -8.2124 -8.2124 -8.2124 -8.2124 -6.3439 -6.3439 -6.3062 -6.3062 -6.1955 -6.1955 -6.1554 -6.1554 -1.2619 -1.2619 -1.2132 -1.2132 -0.1411 -0.1411 -0.0654 -0.0654 2.1556 2.1556 2.4125 2.4125 3.6003 3.6003 3.7163 3.7163 3.7803 3.7803 3.9036 3.9036 3.9583 3.9583 4.0785 4.0785 4.1645 4.1645 4.2398 4.2398 7.6151 7.6151 7.8011 7.8011 7.9818 7.9818 8.1792 8.1792 9.8677 9.8677 9.9834 9.9834 10.2940 10.2940 10.4202 10.4202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.0000 ( 6459 PWs) bands (ev): -9.0071 -9.0071 -9.0033 -9.0033 -8.9212 -8.9212 -8.9174 -8.9174 -8.9045 -8.9045 -8.8876 -8.8876 -8.8799 -8.8799 -8.8696 -8.8696 -8.5316 -8.5316 -8.5114 -8.5114 -8.4855 -8.4855 -8.4807 -8.4807 -8.4522 -8.4522 -8.4421 -8.4421 -8.3790 -8.3790 -8.3780 -8.3780 -8.3177 -8.3177 -8.3039 -8.3039 -8.2499 -8.2499 -8.2471 -8.2471 -7.5124 -7.5124 -7.3202 -7.3202 -7.3015 -7.3015 -7.0886 -7.0886 -0.8526 -0.8526 -0.5829 -0.5829 1.7388 1.7388 2.1874 2.1874 3.2905 3.2905 3.4893 3.4893 3.6395 3.6395 4.3170 4.3170 4.4710 4.4710 4.6384 4.6384 4.7098 4.7098 4.8740 4.8740 5.0931 5.0931 5.9418 5.9418 8.9100 8.9100 9.1854 9.1854 9.2561 9.2561 9.4157 9.4157 9.9116 9.9116 10.0680 10.0680 10.8427 10.8427 10.9168 10.9169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732 0.0784 ( 6466 PWs) bands (ev): -9.0071 -9.0071 -9.0033 -9.0033 -8.9203 -8.9203 -8.9184 -8.9184 -8.9045 -8.9045 -8.8876 -8.8876 -8.8799 -8.8799 -8.8696 -8.8696 -8.5314 -8.5314 -8.5117 -8.5117 -8.4843 -8.4843 -8.4818 -8.4818 -8.4522 -8.4522 -8.4421 -8.4421 -8.3790 -8.3790 -8.3780 -8.3780 -8.3176 -8.3176 -8.3041 -8.3041 -8.2499 -8.2499 -8.2471 -8.2471 -7.4863 -7.4863 -7.4139 -7.4139 -7.2026 -7.2026 -7.1199 -7.1199 -0.7916 -0.7916 -0.6576 -0.6576 1.8562 1.8562 2.0792 2.0792 3.3389 3.3389 3.4322 3.4322 3.7605 3.7605 4.0583 4.0583 4.5007 4.5007 4.5841 4.5841 4.7582 4.7582 4.8478 4.8478 5.4024 5.4024 5.7914 5.7914 8.9358 8.9358 9.0503 9.0503 9.3599 9.3599 9.4306 9.4306 9.9162 9.9162 10.0041 10.0041 10.8551 10.8551 10.8952 10.8952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6447 PWs) bands (ev): -9.0124 -9.0124 -9.0037 -9.0037 -8.9504 -8.9504 -8.9452 -8.9452 -8.9208 -8.9208 -8.8923 -8.8923 -8.8807 -8.8807 -8.8681 -8.8681 -8.5648 -8.5648 -8.5342 -8.5342 -8.5022 -8.5022 -8.4911 -8.4911 -8.4562 -8.4562 -8.4357 -8.4357 -8.3763 -8.3763 -8.3750 -8.3750 -8.3234 -8.3234 -8.3058 -8.3058 -8.2328 -8.2328 -8.2319 -8.2319 -7.1358 -7.1358 -6.9595 -6.9595 -6.9512 -6.9512 -6.7579 -6.7579 -0.7061 -0.7061 -0.6116 -0.6116 1.3753 1.3753 1.5189 1.5189 2.3709 2.3709 2.7777 2.7777 2.9302 2.9302 3.8665 3.8665 4.0081 4.0081 4.1029 4.1029 4.2998 4.2998 4.3764 4.3764 5.0955 5.0955 5.4280 5.4280 8.5114 8.5114 8.9638 8.9638 9.0322 9.0322 9.2424 9.2424 10.1374 10.1374 10.4328 10.4328 10.9445 10.9446 10.9974 10.9976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 ( 6434 PWs) bands (ev): -9.0123 -9.0123 -9.0038 -9.0038 -8.9492 -8.9492 -8.9465 -8.9465 -8.9207 -8.9207 -8.8923 -8.8923 -8.8807 -8.8807 -8.8681 -8.8681 -8.5647 -8.5647 -8.5345 -8.5345 -8.5018 -8.5018 -8.4913 -8.4913 -8.4561 -8.4561 -8.4357 -8.4357 -8.3763 -8.3763 -8.3750 -8.3750 -8.3234 -8.3234 -8.3059 -8.3059 -8.2327 -8.2327 -8.2319 -8.2319 -7.1125 -7.1125 -7.0473 -7.0473 -6.8591 -6.8591 -6.7855 -6.7855 -0.6825 -0.6825 -0.6351 -0.6351 1.4030 1.4030 1.4767 1.4767 2.4187 2.4187 2.5649 2.5649 3.3064 3.3064 3.7889 3.7889 3.9219 3.9219 4.0390 4.0390 4.2407 4.2407 4.3405 4.3405 5.2590 5.2590 5.3994 5.3994 8.5993 8.5993 8.8316 8.8316 9.0798 9.0798 9.2123 9.2123 10.1924 10.1924 10.3336 10.3336 10.9723 10.9723 11.0715 11.0715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6425 PWs) bands (ev): -9.0167 -9.0167 -9.0053 -9.0053 -8.9767 -8.9767 -8.9715 -8.9715 -8.9342 -8.9342 -8.8959 -8.8959 -8.8813 -8.8813 -8.8668 -8.8668 -8.5871 -8.5871 -8.5511 -8.5511 -8.5115 -8.5115 -8.4925 -8.4925 -8.4582 -8.4582 -8.4303 -8.4303 -8.3731 -8.3731 -8.3718 -8.3718 -8.3266 -8.3266 -8.3074 -8.3074 -8.2211 -8.2211 -8.2185 -8.2185 -6.6987 -6.6987 -6.5518 -6.5518 -6.5482 -6.5482 -6.3911 -6.3911 -0.8840 -0.8840 -0.8008 -0.8008 0.4965 0.4965 0.7086 0.7086 1.9309 1.9309 2.4966 2.4966 3.0666 3.0666 3.4781 3.4781 3.5750 3.5750 3.6688 3.6688 3.9572 3.9572 4.3087 4.3087 4.6642 4.6642 4.8813 4.8813 8.0435 8.0435 8.3916 8.3916 8.6292 8.6292 9.0275 9.0275 10.0218 10.0218 10.4152 10.4152 10.5751 10.5751 10.6766 10.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 ( 6429 PWs) bands (ev): -9.0167 -9.0167 -9.0053 -9.0053 -8.9758 -8.9758 -8.9724 -8.9724 -8.9342 -8.9342 -8.8959 -8.8959 -8.8813 -8.8813 -8.8668 -8.8668 -8.5870 -8.5870 -8.5512 -8.5512 -8.5114 -8.5114 -8.4926 -8.4926 -8.4582 -8.4582 -8.4303 -8.4303 -8.3731 -8.3731 -8.3718 -8.3718 -8.3266 -8.3266 -8.3074 -8.3074 -8.2211 -8.2211 -8.2185 -8.2185 -6.6793 -6.6793 -6.6254 -6.6254 -6.4720 -6.4720 -6.4131 -6.4131 -0.8656 -0.8656 -0.8230 -0.8230 0.5500 0.5500 0.6589 0.6589 2.0184 2.0184 2.2664 2.2664 3.2845 3.2845 3.4574 3.4574 3.6250 3.6250 3.7625 3.7625 3.9276 3.9276 4.0986 4.0986 4.7211 4.7211 4.8357 4.8357 8.1888 8.1888 8.4435 8.4435 8.5895 8.5895 8.8702 8.8702 10.1086 10.1086 10.3282 10.3282 10.5853 10.5854 10.7500 10.7500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6392 PWs) bands (ev): -9.0184 -9.0184 -9.0068 -9.0068 -8.9924 -8.9924 -8.9870 -8.9870 -8.9409 -8.9409 -8.8974 -8.8974 -8.8822 -8.8822 -8.8662 -8.8662 -8.5975 -8.5975 -8.5591 -8.5591 -8.5151 -8.5151 -8.4915 -8.4915 -8.4593 -8.4593 -8.4272 -8.4272 -8.3709 -8.3709 -8.3694 -8.3694 -8.3281 -8.3281 -8.3080 -8.3080 -8.2145 -8.2145 -8.2113 -8.2113 -6.3678 -6.3678 -6.2689 -6.2689 -6.2475 -6.2475 -6.1438 -6.1438 -1.1975 -1.1975 -1.0962 -1.0962 -0.0552 -0.0552 0.1021 0.1021 2.0537 2.0537 2.4862 2.4862 3.3500 3.3500 3.3868 3.3868 3.4186 3.4186 3.4979 3.4979 3.7828 3.7828 3.9419 3.9419 4.2743 4.2743 4.4579 4.4579 7.9205 7.9205 7.9822 7.9822 8.4269 8.4269 8.8074 8.8074 9.7838 9.7838 10.3807 10.3807 10.4154 10.4155 10.5002 10.5003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 ( 6394 PWs) bands (ev): -9.0185 -9.0185 -9.0068 -9.0068 -8.9920 -8.9920 -8.9874 -8.9874 -8.9408 -8.9408 -8.8974 -8.8974 -8.8822 -8.8822 -8.8662 -8.8662 -8.5975 -8.5975 -8.5591 -8.5591 -8.5151 -8.5151 -8.4916 -8.4916 -8.4593 -8.4593 -8.4272 -8.4272 -8.3708 -8.3708 -8.3694 -8.3694 -8.3281 -8.3281 -8.3080 -8.3080 -8.2145 -8.2145 -8.2113 -8.2113 -6.3536 -6.3536 -6.3142 -6.3142 -6.2009 -6.2009 -6.1593 -6.1593 -1.1754 -1.1754 -1.1229 -1.1229 -0.0161 -0.0161 0.0664 0.0664 2.1425 2.1425 2.3558 2.3558 3.2618 3.2618 3.2943 3.2943 3.5354 3.5354 3.6159 3.6159 3.8939 3.8939 4.0432 4.0432 4.1490 4.1490 4.3385 4.3385 7.9847 7.9847 8.1972 8.1972 8.3057 8.3057 8.5973 8.5973 9.9304 9.9304 10.2046 10.2046 10.2842 10.2842 10.4240 10.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6433 PWs) bands (ev): -9.0179 -9.0179 -9.0012 -9.0012 -8.9733 -8.9733 -8.9677 -8.9677 -8.9417 -8.9417 -8.8932 -8.8932 -8.8768 -8.8768 -8.8624 -8.8624 -8.5947 -8.5947 -8.5419 -8.5419 -8.5169 -8.5169 -8.5004 -8.5004 -8.4530 -8.4530 -8.4226 -8.4226 -8.3736 -8.3736 -8.3712 -8.3712 -8.3337 -8.3337 -8.3052 -8.3052 -8.2232 -8.2232 -8.2196 -8.2196 -6.7533 -6.7533 -6.6009 -6.6009 -6.5978 -6.5978 -6.4342 -6.4342 -0.7838 -0.7838 -0.7256 -0.7256 0.7214 0.7214 0.9304 0.9304 2.1118 2.1118 2.7432 2.7432 2.9446 2.9446 3.1103 3.1103 3.1590 3.1590 3.3621 3.3621 3.6099 3.6099 4.3230 4.3230 4.8656 4.8656 4.9976 4.9976 8.5826 8.5826 8.8871 8.8871 9.0120 9.0120 9.3569 9.3569 9.4766 9.4766 10.4077 10.4077 11.3513 11.3515 11.4451 11.4455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 ( 6426 PWs) bands (ev): -9.0178 -9.0178 -9.0012 -9.0012 -8.9725 -8.9725 -8.9685 -8.9685 -8.9416 -8.9416 -8.8933 -8.8933 -8.8769 -8.8769 -8.8624 -8.8624 -8.5947 -8.5947 -8.5420 -8.5420 -8.5168 -8.5168 -8.5004 -8.5004 -8.4530 -8.4530 -8.4226 -8.4226 -8.3736 -8.3736 -8.3712 -8.3712 -8.3337 -8.3337 -8.3052 -8.3052 -8.2232 -8.2232 -8.2196 -8.2196 -6.7334 -6.7334 -6.6774 -6.6774 -6.5184 -6.5184 -6.4571 -6.4571 -0.7718 -0.7718 -0.7396 -0.7396 0.7703 0.7703 0.8830 0.8830 2.1961 2.1961 2.4510 2.4510 2.9715 2.9715 3.0876 3.0876 3.4373 3.4373 3.5200 3.5200 3.5812 3.5812 4.0640 4.0640 4.9088 4.9088 4.9860 4.9860 8.6886 8.6886 8.8778 8.8778 9.0624 9.0624 9.3463 9.3463 9.5519 9.5519 10.0506 10.0506 11.3246 11.3247 11.3860 11.3861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6398 PWs) bands (ev): -9.0199 -9.0199 -8.9994 -8.9994 -8.9916 -8.9916 -8.9840 -8.9840 -8.9558 -8.9558 -8.8962 -8.8962 -8.8713 -8.8713 -8.8584 -8.8584 -8.6139 -8.6139 -8.5487 -8.5487 -8.5252 -8.5252 -8.5044 -8.5044 -8.4496 -8.4496 -8.4145 -8.4145 -8.3710 -8.3710 -8.3677 -8.3677 -8.3408 -8.3408 -8.3057 -8.3057 -8.2162 -8.2162 -8.2113 -8.2112 -6.3837 -6.3837 -6.2772 -6.2772 -6.2607 -6.2607 -6.1495 -6.1495 -1.0407 -1.0407 -0.9386 -0.9386 0.1951 0.1951 0.3567 0.3567 2.1705 2.1705 2.2695 2.2695 2.6646 2.6646 2.7769 2.7769 3.0348 3.0348 3.1193 3.1193 3.5227 3.5227 4.1563 4.1563 4.3491 4.3491 4.6396 4.6396 8.2038 8.2038 8.4987 8.4987 8.6673 8.6673 9.3056 9.3056 9.5186 9.5186 10.3382 10.3382 11.0262 11.0262 11.3556 11.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 ( 6401 PWs) bands (ev): -9.0199 -9.0199 -8.9995 -8.9995 -8.9914 -8.9914 -8.9843 -8.9843 -8.9557 -8.9557 -8.8962 -8.8962 -8.8713 -8.8713 -8.8584 -8.8584 -8.6139 -8.6139 -8.5487 -8.5487 -8.5252 -8.5252 -8.5044 -8.5044 -8.4496 -8.4496 -8.4145 -8.4145 -8.3710 -8.3710 -8.3677 -8.3677 -8.3408 -8.3408 -8.3057 -8.3057 -8.2162 -8.2162 -8.2113 -8.2113 -6.3689 -6.3689 -6.3271 -6.3271 -6.2095 -6.2095 -6.1657 -6.1657 -1.0204 -1.0204 -0.9632 -0.9632 0.2292 0.2292 0.3262 0.3262 2.2123 2.2123 2.2853 2.2853 2.6356 2.6356 2.7982 2.7982 2.8930 2.8930 3.0246 3.0246 3.8536 3.8536 4.1923 4.1923 4.2801 4.2801 4.5115 4.5115 8.2835 8.2835 8.4353 8.4353 8.7729 8.7729 9.0814 9.0814 9.7220 9.7220 10.1333 10.1333 11.2273 11.2273 11.3795 11.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6384 PWs) bands (ev): -9.0196 -9.0196 -8.9993 -8.9993 -8.9990 -8.9990 -8.9897 -8.9897 -8.9606 -8.9606 -8.8973 -8.8973 -8.8692 -8.8692 -8.8570 -8.8570 -8.6203 -8.6203 -8.5512 -8.5512 -8.5279 -8.5279 -8.5053 -8.5053 -8.4484 -8.4484 -8.4117 -8.4117 -8.3699 -8.3699 -8.3662 -8.3662 -8.3434 -8.3434 -8.3059 -8.3059 -8.2137 -8.2137 -8.2084 -8.2084 -6.2138 -6.2138 -6.1500 -6.1500 -6.1070 -6.1070 -6.0411 -6.0411 -1.1627 -1.1627 -1.0850 -1.0850 -0.0079 -0.0079 0.1155 0.1155 2.0126 2.0126 2.1310 2.1310 2.5596 2.5596 2.8352 2.8352 2.8820 2.8820 3.3925 3.3925 3.7037 3.7037 3.8079 3.8079 4.2589 4.2589 4.3021 4.3021 8.0211 8.0211 8.3026 8.3026 8.5491 8.5491 9.1864 9.1864 9.8469 9.8469 10.0956 10.0956 10.8418 10.8418 11.3116 11.3118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 ( 6390 PWs) bands (ev): -9.0196 -9.0196 -8.9992 -8.9992 -8.9991 -8.9991 -8.9898 -8.9898 -8.9606 -8.9606 -8.8973 -8.8973 -8.8693 -8.8693 -8.8571 -8.8571 -8.6203 -8.6203 -8.5512 -8.5512 -8.5278 -8.5278 -8.5053 -8.5053 -8.4484 -8.4484 -8.4117 -8.4117 -8.3699 -8.3699 -8.3662 -8.3662 -8.3434 -8.3434 -8.3059 -8.3059 -8.2137 -8.2137 -8.2084 -8.2084 -6.2035 -6.2035 -6.1749 -6.1749 -6.0813 -6.0813 -6.0522 -6.0522 -1.1497 -1.1497 -1.0998 -1.0998 0.0118 0.0118 0.0961 0.0961 2.0241 2.0241 2.1172 2.1172 2.6193 2.6193 2.7890 2.7890 2.9538 2.9538 3.1784 3.1784 3.7432 3.7432 3.9914 3.9914 4.1253 4.1253 4.3540 4.3540 8.0948 8.0948 8.2302 8.2302 8.6226 8.6226 8.9146 8.9146 9.9440 9.9440 10.1348 10.1348 11.0963 11.0963 11.2710 11.2710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196-0.0000 ( 6396 PWs) bands (ev): -9.0190 -9.0190 -9.0022 -9.0022 -8.9953 -8.9953 -8.9886 -8.9886 -8.9701 -8.9701 -8.8996 -8.8996 -8.8611 -8.8611 -8.8533 -8.8533 -8.6298 -8.6298 -8.5483 -8.5483 -8.5324 -8.5324 -8.5131 -8.5131 -8.4415 -8.4415 -8.4062 -8.4062 -8.3695 -8.3695 -8.3630 -8.3630 -8.3526 -8.3526 -8.3058 -8.3058 -8.2135 -8.2135 -8.2075 -8.2075 -6.1527 -6.1527 -6.1085 -6.1085 -6.0506 -6.0506 -6.0057 -6.0057 -1.1051 -1.1051 -1.0385 -1.0385 0.0835 0.0835 0.1947 0.1947 1.7198 1.7198 1.9551 1.9551 2.1517 2.1517 2.4615 2.4615 2.8407 2.8407 3.4271 3.4271 3.7097 3.7097 3.9074 3.9074 4.2129 4.2129 4.2609 4.2609 7.7083 7.7083 8.2881 8.2881 8.9219 8.9219 9.2251 9.2251 9.7382 9.7382 10.1962 10.1962 10.5136 10.5136 11.8666 11.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 ( 6389 PWs) bands (ev): -9.0190 -9.0190 -9.0021 -9.0021 -8.9953 -8.9953 -8.9887 -8.9887 -8.9701 -8.9701 -8.8996 -8.8996 -8.8611 -8.8611 -8.8532 -8.8532 -8.6298 -8.6298 -8.5482 -8.5482 -8.5324 -8.5324 -8.5130 -8.5130 -8.4415 -8.4415 -8.4062 -8.4062 -8.3694 -8.3694 -8.3630 -8.3630 -8.3526 -8.3526 -8.3057 -8.3057 -8.2135 -8.2135 -8.2075 -8.2075 -6.1450 -6.1450 -6.1233 -6.1233 -6.0350 -6.0350 -6.0141 -6.0141 -1.0986 -1.0986 -1.0455 -1.0455 0.0895 0.0895 0.1875 0.1875 1.7473 1.7473 1.8788 1.8788 2.2413 2.2413 2.4211 2.4211 2.9534 2.9534 3.2455 3.2455 3.6774 3.6774 3.9280 3.9280 4.2015 4.2015 4.3733 4.3733 7.8276 7.8276 8.1116 8.1116 8.8436 8.8436 9.0214 9.0214 10.0283 10.0283 10.2822 10.2822 10.8357 10.8357 11.4863 11.4863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 6.6586 ev ! total energy = -767.65907828 Ry Harris-Foulkes estimate = -767.65907828 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -567.85600245 Ry hartree contribution = 347.32371361 Ry xc contribution = -199.92120544 Ry ewald contribution = -347.20558400 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file GaSe.save init_run : 2.26s CPU 2.37s WALL ( 1 calls) electrons : 62.62s CPU 63.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.97s CPU 2.03s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 54.36s CPU 55.13s WALL ( 9 calls) sum_band : 7.64s CPU 7.75s 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 : 0.57s CPU 0.60s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 532 calls) cegterg : 52.07s CPU 52.72s WALL ( 252 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.31s WALL ( 252 calls) addusdens : 0.30s CPU 0.32s WALL ( 9 calls) Called by *egterg: h_psi : 30.17s CPU 30.71s WALL ( 998 calls) s_psi : 4.31s CPU 4.30s WALL ( 998 calls) g_psi : 0.08s CPU 0.09s WALL ( 718 calls) cdiaghg : 11.82s CPU 12.07s WALL ( 942 calls) cegterg:over : 2.42s CPU 2.44s WALL ( 718 calls) cegterg:upda : 1.88s CPU 1.78s WALL ( 718 calls) cegterg:last : 0.77s CPU 0.75s WALL ( 252 calls) cdiaghg:chol : 0.72s CPU 0.72s WALL ( 942 calls) cdiaghg:inve : 0.45s CPU 0.53s WALL ( 942 calls) cdiaghg:para : 0.95s CPU 0.89s WALL ( 1884 calls) Called by h_psi: h_psi:vloc : 24.49s CPU 25.04s WALL ( 998 calls) h_psi:vnl : 5.57s CPU 5.55s WALL ( 998 calls) add_vuspsi : 2.91s CPU 2.91s WALL ( 998 calls) General routines calbec : 3.60s CPU 3.58s WALL ( 1250 calls) fft : 0.10s CPU 0.09s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 27.24s CPU 27.83s WALL ( 295788 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 8.83s CPU 8.99s WALL ( 296133 calls) PWSCF : 1m 8.95s CPU 1m11.64s WALL This run was terminated on: 19: 0:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=