Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:59:46 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 21 15 4 2017 1265 196 Max 22 16 5 2039 1292 217 Sum 757 559 163 73105 46005 7381 bravais-lattice index = 14 lattice parameter (alat) = 6.7747 a.u. unit-cell volume = 1164.2256 (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)= 6.774668 celldm(2)= 1.000000 celldm(3)= 4.323570 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 4.323570 ) 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 0.231290 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 S 6.00 32.06500 S( 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 ) ( 2.1617852 ) 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 ) ( 2.1617852 ) 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 ) ( 2.1617852 ) 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 ) ( 2.1617852 ) 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 ) ( 2.1617852 ) 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 ) ( 2.1617852 ) 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 ) ( 2.1617852 ) 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 ) ( 2.1617852 ) 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 ) ( 2.1617852 ) 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 ) ( 2.1617852 ) 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 ) ( 2.1617852 ) 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 ) ( 2.1617852 ) 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 0.0770968), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0770968), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0770968), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0770968), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0770968), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0770968), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0770968), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0770968), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0770968), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0770968), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0770968), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0770968), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0770968), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0770968), 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: 73105 G-vectors FFT dimensions: ( 36, 36, 150) Smooth grid: 46005 G-vectors FFT dimensions: ( 30, 30, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 356, 92) NL pseudopotentials 0.74 Mb ( 178, 272) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2037) G-vector shells 0.01 Mb ( 974) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.00 Mb ( 356, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 75.98903, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 39.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 3.1 total cpu time spent up to now is 18.5 secs total energy = -768.05246970 Ry Harris-Foulkes estimate = -768.22394195 Ry estimated scf accuracy < 0.28781913 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 3.8 total cpu time spent up to now is 27.4 secs total energy = -768.03328735 Ry Harris-Foulkes estimate = -768.24272202 Ry estimated scf accuracy < 0.45044402 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 3.6 total cpu time spent up to now is 35.2 secs total energy = -768.13844711 Ry Harris-Foulkes estimate = -768.16635935 Ry estimated scf accuracy < 0.07216460 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-05, avg # of iterations = 2.1 total cpu time spent up to now is 42.0 secs total energy = -768.15116263 Ry Harris-Foulkes estimate = -768.15169840 Ry estimated scf accuracy < 0.00154673 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 5.8 total cpu time spent up to now is 53.3 secs total energy = -768.15151067 Ry Harris-Foulkes estimate = -768.15154884 Ry estimated scf accuracy < 0.00008144 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.1 total cpu time spent up to now is 61.0 secs total energy = -768.15153356 Ry Harris-Foulkes estimate = -768.15153482 Ry estimated scf accuracy < 0.00000425 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-09, avg # of iterations = 2.1 total cpu time spent up to now is 68.7 secs total energy = -768.15153474 Ry Harris-Foulkes estimate = -768.15153458 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 76.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5695 PWs) bands (ev): -8.6768 -8.6768 -8.6745 -8.6745 -8.6389 -8.6389 -8.6388 -8.6388 -8.6285 -8.6285 -8.6285 -8.6285 -8.6091 -8.6091 -8.6061 -8.6061 -8.2213 -8.2213 -8.2201 -8.2201 -8.2158 -8.2158 -8.2118 -8.2118 -8.1826 -8.1826 -8.1825 -8.1825 -8.1723 -8.1723 -8.1547 -8.1547 -8.1415 -8.1415 -8.1379 -8.1379 -8.0477 -8.0477 -8.0475 -8.0475 -7.8272 -7.8272 -7.6365 -7.6365 -7.5174 -7.5174 -7.3196 -7.3196 -0.5620 -0.5620 -0.1022 -0.1022 1.7276 1.7276 2.8927 2.8927 4.7164 4.7164 4.7877 4.7877 4.7933 4.7933 4.8245 4.8245 4.8765 4.8765 4.8967 4.8967 4.9165 4.9165 4.9481 4.9481 4.9889 4.9889 6.3836 6.3836 8.0217 8.0217 8.7207 8.7207 9.2089 9.2089 9.4158 9.4158 10.9499 10.9499 11.0629 11.0629 11.0814 11.0814 11.2002 11.2002 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 0.0771 ( 5720 PWs) bands (ev): -8.6762 -8.6762 -8.6751 -8.6751 -8.6389 -8.6389 -8.6389 -8.6389 -8.6286 -8.6286 -8.6285 -8.6285 -8.6084 -8.6084 -8.6069 -8.6069 -8.2209 -8.2209 -8.2203 -8.2203 -8.2149 -8.2149 -8.2129 -8.2129 -8.1827 -8.1827 -8.1826 -8.1826 -8.1692 -8.1692 -8.1608 -8.1608 -8.1397 -8.1397 -8.1383 -8.1383 -8.0476 -8.0476 -8.0475 -8.0475 -7.7946 -7.7946 -7.7110 -7.7110 -7.4406 -7.4406 -7.3534 -7.3534 -0.4686 -0.4686 -0.2449 -0.2449 2.0000 2.0000 2.5581 2.5581 4.7293 4.7293 4.7642 4.7642 4.8006 4.8006 4.8360 4.8360 4.8636 4.8636 4.9023 4.9023 4.9381 4.9381 4.9751 4.9751 5.3181 5.3181 6.0010 6.0010 8.2763 8.2763 8.6069 8.6069 9.2477 9.2477 9.3500 9.3500 10.9751 10.9751 11.0313 11.0313 11.1078 11.1078 11.1668 11.1668 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 ( 5717 PWs) bands (ev): -8.6995 -8.6995 -8.6973 -8.6973 -8.6487 -8.6487 -8.6467 -8.6467 -8.6332 -8.6332 -8.6329 -8.6329 -8.5969 -8.5969 -8.5965 -8.5965 -8.2935 -8.2935 -8.2863 -8.2863 -8.2054 -8.2054 -8.2039 -8.2039 -8.1918 -8.1918 -8.1914 -8.1914 -8.1335 -8.1335 -8.1316 -8.1316 -8.1239 -8.1239 -8.1179 -8.1179 -8.0452 -8.0452 -8.0447 -8.0447 -7.6811 -7.6811 -7.5005 -7.5005 -7.4015 -7.4015 -7.2054 -7.2054 -0.4701 -0.4701 -0.0469 -0.0469 1.8000 1.8000 2.7566 2.7566 4.0171 4.0171 4.1357 4.1357 4.1915 4.1915 4.3831 4.3831 4.5874 4.5874 4.6921 4.6921 4.7087 4.7087 4.8193 4.8193 5.2010 5.2010 6.3168 6.3168 8.6159 8.6159 9.1377 9.1377 9.6838 9.6838 9.8897 9.8897 10.6206 10.6206 10.8083 10.8083 11.2261 11.2261 11.3188 11.3188 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 0.0771 ( 5730 PWs) bands (ev): -8.6990 -8.6990 -8.6979 -8.6979 -8.6482 -8.6482 -8.6472 -8.6472 -8.6331 -8.6331 -8.6330 -8.6330 -8.5968 -8.5968 -8.5966 -8.5966 -8.2918 -8.2918 -8.2882 -8.2882 -8.2050 -8.2050 -8.2043 -8.2043 -8.1917 -8.1917 -8.1915 -8.1915 -8.1329 -8.1329 -8.1320 -8.1320 -8.1227 -8.1227 -8.1197 -8.1197 -8.0450 -8.0450 -8.0448 -8.0448 -7.6520 -7.6520 -7.5745 -7.5745 -7.3235 -7.3235 -7.2382 -7.2382 -0.3826 -0.3826 -0.1757 -0.1757 2.0354 2.0354 2.5014 2.5014 4.0701 4.0701 4.1371 4.1371 4.1954 4.1954 4.2888 4.2888 4.6023 4.6023 4.6434 4.6434 4.7590 4.7590 4.8030 4.8030 5.5160 5.5160 6.0513 6.0513 8.7784 8.7784 9.0348 9.0348 9.7253 9.7253 9.8273 9.8273 10.6596 10.6596 10.7528 10.7529 11.2469 11.2469 11.2930 11.2930 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 ( 5732 PWs) bands (ev): -8.7397 -8.7397 -8.7366 -8.7366 -8.6808 -8.6808 -8.6777 -8.6777 -8.6298 -8.6298 -8.6291 -8.6291 -8.5970 -8.5970 -8.5961 -8.5961 -8.3263 -8.3263 -8.3187 -8.3187 -8.2291 -8.2291 -8.2251 -8.2251 -8.1914 -8.1914 -8.1913 -8.1913 -8.1238 -8.1238 -8.1236 -8.1236 -8.0976 -8.0976 -8.0953 -8.0953 -8.0291 -8.0291 -8.0286 -8.0286 -7.3107 -7.3107 -7.1404 -7.1404 -7.0787 -7.0787 -6.8887 -6.8887 -0.2542 -0.2542 0.0174 0.0174 1.8721 1.8721 2.0348 2.0348 2.7685 2.7685 2.9762 2.9762 3.0588 3.0588 3.9620 3.9620 4.2043 4.2043 4.3420 4.3420 4.3469 4.3469 4.4943 4.4943 5.3508 5.3508 6.0448 6.0448 9.1740 9.1740 9.2297 9.2297 9.3458 9.3458 9.5081 9.5081 11.1311 11.1311 11.1979 11.1980 11.3564 11.3564 11.5947 11.5951 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 0.0771 ( 5723 PWs) bands (ev): -8.7389 -8.7389 -8.7374 -8.7374 -8.6800 -8.6800 -8.6785 -8.6785 -8.6296 -8.6296 -8.6293 -8.6293 -8.5967 -8.5967 -8.5963 -8.5963 -8.3245 -8.3245 -8.3207 -8.3207 -8.2280 -8.2280 -8.2260 -8.2260 -8.1913 -8.1913 -8.1913 -8.1913 -8.1238 -8.1238 -8.1237 -8.1237 -8.0971 -8.0971 -8.0959 -8.0959 -8.0290 -8.0290 -8.0287 -8.0287 -7.2852 -7.2852 -7.2154 -7.2154 -6.9987 -6.9987 -6.9191 -6.9191 -0.1928 -0.1928 -0.0579 -0.0579 1.9192 1.9192 1.9991 1.9991 2.7999 2.7999 2.8778 2.8778 3.2927 3.2927 3.7029 3.7029 4.2224 4.2224 4.2734 4.2734 4.4177 4.4177 4.4735 4.4735 5.5826 5.5826 5.9138 5.9138 9.1772 9.1772 9.2267 9.2267 9.3631 9.3631 9.4587 9.4587 11.1745 11.1745 11.2837 11.2837 11.3412 11.3412 11.5540 11.5541 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 ( 5756 PWs) bands (ev): -8.7742 -8.7742 -8.7699 -8.7699 -8.7237 -8.7237 -8.7195 -8.7195 -8.6277 -8.6277 -8.6270 -8.6270 -8.5982 -8.5982 -8.5980 -8.5980 -8.3271 -8.3271 -8.3215 -8.3215 -8.2407 -8.2407 -8.2369 -8.2369 -8.1905 -8.1905 -8.1904 -8.1904 -8.1183 -8.1183 -8.1181 -8.1181 -8.0905 -8.0905 -8.0897 -8.0897 -8.0074 -8.0074 -8.0071 -8.0071 -6.8060 -6.8060 -6.6492 -6.6492 -6.6182 -6.6182 -6.4457 -6.4457 -0.2650 -0.2650 -0.2226 -0.2226 0.8824 0.8824 1.0936 1.0936 1.9096 1.9096 2.4897 2.4897 2.8073 2.8073 3.8041 3.8041 3.9503 3.9503 3.9705 3.9705 3.9985 3.9985 4.1416 4.1416 5.3465 5.3465 5.4538 5.4538 8.3788 8.3788 8.8428 8.8428 8.8839 8.8839 9.1347 9.1347 10.6584 10.6584 11.0310 11.0310 11.2580 11.2580 11.3345 11.3345 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 0.0771 ( 5732 PWs) bands (ev): -8.7732 -8.7732 -8.7710 -8.7710 -8.7226 -8.7226 -8.7205 -8.7205 -8.6275 -8.6275 -8.6272 -8.6272 -8.5981 -8.5981 -8.5980 -8.5980 -8.3257 -8.3257 -8.3229 -8.3229 -8.2396 -8.2396 -8.2378 -8.2378 -8.1904 -8.1904 -8.1904 -8.1904 -8.1182 -8.1182 -8.1182 -8.1182 -8.0903 -8.0903 -8.0899 -8.0899 -8.0073 -8.0073 -8.0072 -8.0072 -6.7839 -6.7839 -6.7226 -6.7226 -6.5409 -6.5409 -6.4718 -6.4718 -0.2550 -0.2550 -0.2339 -0.2339 0.9355 0.9355 1.0414 1.0414 1.9818 1.9818 2.2081 2.2081 3.2162 3.2162 3.7331 3.7331 3.8271 3.8271 3.8857 3.8857 4.0522 4.0522 4.1172 4.1172 5.4016 5.4016 5.4486 5.4486 8.4803 8.4803 8.7170 8.7170 8.9356 8.9356 9.0689 9.0689 10.8310 10.8310 11.1023 11.1023 11.1599 11.1599 11.2271 11.2271 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 ( 5748 PWs) bands (ev): -8.7964 -8.7964 -8.7920 -8.7920 -8.7567 -8.7567 -8.7523 -8.7523 -8.6262 -8.6262 -8.6257 -8.6257 -8.5985 -8.5985 -8.5983 -8.5983 -8.3228 -8.3228 -8.3197 -8.3197 -8.2423 -8.2423 -8.2396 -8.2396 -8.1898 -8.1898 -8.1897 -8.1897 -8.1135 -8.1135 -8.1133 -8.1133 -8.0879 -8.0879 -8.0875 -8.0875 -7.9917 -7.9917 -7.9914 -7.9914 -6.2999 -6.2999 -6.1755 -6.1755 -6.1557 -6.1557 -6.0228 -6.0228 -0.8772 -0.8772 -0.7417 -0.7417 -0.0639 -0.0639 0.1100 0.1100 2.0115 2.0115 2.6606 2.6606 3.2199 3.2199 3.5224 3.5224 3.6797 3.6797 3.7102 3.7102 3.8853 3.8853 4.0465 4.0465 4.6494 4.6494 5.0315 5.0315 8.0151 8.0151 8.2858 8.2858 8.5520 8.5520 8.8517 8.8517 10.2900 10.2900 10.5553 10.5553 10.7542 10.7542 10.8222 10.8222 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 0.0771 ( 5747 PWs) bands (ev): -8.7954 -8.7954 -8.7932 -8.7932 -8.7555 -8.7555 -8.7533 -8.7533 -8.6261 -8.6261 -8.6258 -8.6258 -8.5984 -8.5984 -8.5984 -8.5984 -8.3220 -8.3220 -8.3205 -8.3205 -8.2416 -8.2416 -8.2403 -8.2403 -8.1898 -8.1898 -8.1898 -8.1898 -8.1135 -8.1135 -8.1134 -8.1134 -8.0878 -8.0878 -8.0876 -8.0876 -7.9916 -7.9916 -7.9915 -7.9915 -6.2824 -6.2824 -6.2343 -6.2343 -6.0949 -6.0949 -6.0424 -6.0424 -0.8483 -0.8483 -0.7815 -0.7815 -0.0145 -0.0145 0.0714 0.0714 2.1175 2.1175 2.4040 2.4040 3.5101 3.5101 3.5524 3.5524 3.6056 3.6056 3.7885 3.7885 3.8581 3.8581 3.8969 3.8969 4.7351 4.7351 4.9248 4.9248 8.1355 8.1355 8.3623 8.3623 8.4751 8.4751 8.7149 8.7149 10.3677 10.3677 10.5765 10.5765 10.6920 10.6920 10.8273 10.8273 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 ( 5756 PWs) bands (ev): -8.8038 -8.8038 -8.8003 -8.8003 -8.7683 -8.7683 -8.7644 -8.7644 -8.6256 -8.6256 -8.6252 -8.6252 -8.5985 -8.5985 -8.5984 -8.5984 -8.3211 -8.3211 -8.3193 -8.3193 -8.2415 -8.2415 -8.2396 -8.2396 -8.1897 -8.1897 -8.1896 -8.1896 -8.1114 -8.1114 -8.1112 -8.1112 -8.0870 -8.0870 -8.0868 -8.0868 -7.9861 -7.9861 -7.9857 -7.9857 -6.0591 -6.0591 -5.9688 -5.9688 -5.9385 -5.9385 -5.8430 -5.8430 -1.1839 -1.1839 -1.0779 -1.0779 -0.4304 -0.4304 -0.2974 -0.2974 2.3218 2.3218 2.8805 2.8805 3.4144 3.4144 3.4918 3.4918 3.5796 3.5796 3.6166 3.6166 3.7921 3.7921 4.0088 4.0088 4.1931 4.1931 4.7450 4.7450 7.9600 7.9600 8.0538 8.0538 8.4460 8.4460 8.7353 8.7353 10.2804 10.2804 10.3592 10.3592 10.4007 10.4007 10.6436 10.6436 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 0.0771 ( 5758 PWs) bands (ev): -8.8030 -8.8030 -8.8012 -8.8012 -8.7673 -8.7673 -8.7654 -8.7654 -8.6255 -8.6255 -8.6253 -8.6253 -8.5985 -8.5985 -8.5985 -8.5985 -8.3206 -8.3206 -8.3198 -8.3198 -8.2410 -8.2410 -8.2401 -8.2401 -8.1896 -8.1896 -8.1896 -8.1896 -8.1114 -8.1114 -8.1113 -8.1113 -8.0870 -8.0870 -8.0869 -8.0869 -7.9860 -7.9860 -7.9858 -7.9858 -6.0456 -6.0456 -6.0086 -6.0086 -5.8975 -5.8975 -5.8578 -5.8578 -1.1604 -1.1604 -1.1078 -1.1078 -0.3941 -0.3941 -0.3281 -0.3281 2.4215 2.4215 2.6786 2.6786 3.4417 3.4417 3.5055 3.5055 3.6656 3.6656 3.6973 3.6973 3.7664 3.7664 3.9071 3.9071 4.3327 4.3327 4.6097 4.6097 8.0450 8.0450 8.2501 8.2501 8.3017 8.3017 8.5762 8.5762 10.2017 10.2017 10.2664 10.2664 10.5709 10.5709 10.6768 10.6768 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 ( 5721 PWs) bands (ev): -8.7343 -8.7343 -8.7206 -8.7206 -8.6767 -8.6767 -8.6611 -8.6611 -8.6316 -8.6316 -8.6269 -8.6269 -8.5971 -8.5971 -8.5956 -8.5956 -8.3352 -8.3352 -8.3030 -8.3030 -8.2306 -8.2306 -8.2164 -8.2163 -8.1942 -8.1942 -8.1837 -8.1837 -8.1261 -8.1261 -8.1257 -8.1257 -8.1053 -8.1053 -8.0961 -8.0961 -8.0367 -8.0367 -8.0326 -8.0326 -7.4264 -7.4264 -7.2536 -7.2536 -7.1821 -7.1821 -6.9898 -6.9898 -0.3131 -0.3131 0.0173 0.0173 1.8912 1.8912 2.3169 2.3169 3.1529 3.1529 3.3053 3.3053 3.3923 3.3923 4.0486 4.0486 4.2115 4.2115 4.3424 4.3424 4.3635 4.3635 4.4982 4.4982 5.3310 5.3310 6.1513 6.1513 9.2372 9.2372 9.5036 9.5036 9.8826 9.8826 9.9491 9.9491 10.5800 10.5800 10.6693 10.6693 11.4668 11.4668 11.5573 11.5573 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 0.0771 ( 5716 PWs) bands (ev): -8.7342 -8.7342 -8.7207 -8.7207 -8.6766 -8.6766 -8.6612 -8.6612 -8.6316 -8.6316 -8.6270 -8.6270 -8.5969 -8.5969 -8.5957 -8.5957 -8.3349 -8.3349 -8.3034 -8.3034 -8.2303 -8.2303 -8.2164 -8.2164 -8.1942 -8.1942 -8.1837 -8.1837 -8.1261 -8.1261 -8.1257 -8.1257 -8.1051 -8.1051 -8.0964 -8.0964 -8.0367 -8.0367 -8.0326 -8.0326 -7.4002 -7.4002 -7.3283 -7.3283 -7.1026 -7.1026 -7.0210 -7.0210 -0.2411 -0.2411 -0.0779 -0.0779 2.0140 2.0140 2.2246 2.2246 3.1845 3.1845 3.2504 3.2504 3.5284 3.5284 3.8290 3.8290 4.2301 4.2301 4.2823 4.2823 4.4245 4.4245 4.4783 4.4783 5.5933 5.5933 5.9859 5.9859 9.2964 9.2964 9.4264 9.4264 9.9176 9.9176 9.9564 9.9564 10.5529 10.5529 10.6234 10.6234 11.5177 11.5177 11.5609 11.5609 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 ( 5721 PWs) bands (ev): -8.7712 -8.7712 -8.7528 -8.7528 -8.7132 -8.7132 -8.6948 -8.6948 -8.6310 -8.6310 -8.6213 -8.6213 -8.5987 -8.5987 -8.5977 -8.5977 -8.3542 -8.3542 -8.3035 -8.3035 -8.2489 -8.2489 -8.2297 -8.2297 -8.1917 -8.1917 -8.1788 -8.1788 -8.1204 -8.1204 -8.1201 -8.1201 -8.0994 -8.0994 -8.0878 -8.0878 -8.0156 -8.0156 -8.0143 -8.0143 -6.9919 -6.9919 -6.8287 -6.8287 -6.7886 -6.7886 -6.6079 -6.6079 -0.1623 -0.1623 -0.0724 -0.0724 1.3682 1.3682 1.5348 1.5348 2.2156 2.2156 2.6997 2.6997 2.7643 2.7643 3.6482 3.6482 3.7907 3.7907 3.8205 3.8205 3.9947 3.9947 4.0520 4.0520 5.4168 5.4168 5.7378 5.7378 9.1250 9.1250 9.3941 9.3941 9.4700 9.4700 9.5490 9.5490 10.9557 10.9557 11.1562 11.1562 11.2021 11.2021 11.5525 11.5525 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 0.0771 ( 5718 PWs) bands (ev): -8.7711 -8.7711 -8.7529 -8.7529 -8.7131 -8.7131 -8.6949 -8.6949 -8.6310 -8.6310 -8.6213 -8.6213 -8.5987 -8.5987 -8.5977 -8.5977 -8.3542 -8.3542 -8.3037 -8.3037 -8.2488 -8.2488 -8.2298 -8.2298 -8.1917 -8.1917 -8.1788 -8.1788 -8.1203 -8.1203 -8.1201 -8.1201 -8.0993 -8.0993 -8.0878 -8.0878 -8.0156 -8.0156 -8.0143 -8.0143 -6.9686 -6.9686 -6.9035 -6.9035 -6.7093 -6.7093 -6.6357 -6.6357 -0.1392 -0.1392 -0.0942 -0.0942 1.4031 1.4031 1.4860 1.4860 2.2629 2.2629 2.4188 2.4188 3.2049 3.2049 3.6591 3.6591 3.6796 3.6796 3.7900 3.7900 3.9255 3.9255 3.9894 3.9894 5.5397 5.5397 5.6900 5.6900 9.1820 9.1820 9.3402 9.3402 9.4554 9.4554 9.5356 9.5356 11.0066 11.0066 11.1067 11.1067 11.3539 11.3539 11.5179 11.5179 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 ( 5733 PWs) bands (ev): -8.7994 -8.7994 -8.7770 -8.7770 -8.7517 -8.7517 -8.7279 -8.7279 -8.6297 -8.6297 -8.6184 -8.6184 -8.5985 -8.5985 -8.5979 -8.5979 -8.3569 -8.3569 -8.2965 -8.2965 -8.2582 -8.2582 -8.2378 -8.2378 -8.1898 -8.1898 -8.1743 -8.1743 -8.1153 -8.1153 -8.1150 -8.1150 -8.0980 -8.0980 -8.0850 -8.0850 -7.9987 -7.9987 -7.9954 -7.9954 -6.4767 -6.4767 -6.3362 -6.3362 -6.3163 -6.3163 -6.1647 -6.1647 -0.5638 -0.5638 -0.4415 -0.4415 0.3578 0.3578 0.5499 0.5499 1.9446 1.9446 2.5623 2.5623 3.0539 3.0539 3.2675 3.2675 3.3586 3.3586 3.3900 3.3900 3.6098 3.6098 4.1232 4.1232 5.0462 5.0462 5.2599 5.2599 8.5408 8.5408 8.8783 8.8783 8.9822 8.9822 9.3610 9.3610 10.7395 10.7395 10.8137 10.8137 11.0285 11.0285 11.2319 11.2319 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 0.0771 ( 5734 PWs) bands (ev): -8.7993 -8.7993 -8.7773 -8.7773 -8.7514 -8.7514 -8.7280 -8.7280 -8.6297 -8.6297 -8.6184 -8.6184 -8.5985 -8.5985 -8.5979 -8.5979 -8.3568 -8.3568 -8.2966 -8.2966 -8.2581 -8.2581 -8.2378 -8.2378 -8.1898 -8.1898 -8.1743 -8.1743 -8.1153 -8.1153 -8.1150 -8.1150 -8.0979 -8.0979 -8.0850 -8.0850 -7.9987 -7.9987 -7.9954 -7.9954 -6.4574 -6.4574 -6.4029 -6.4029 -6.2466 -6.2466 -6.1869 -6.1869 -0.5375 -0.5375 -0.4772 -0.4772 0.4116 0.4116 0.5069 0.5069 2.0417 2.0417 2.3119 2.3119 3.1715 3.1715 3.2628 3.2628 3.4441 3.4441 3.5004 3.5004 3.6168 3.6168 3.9455 3.9455 5.0979 5.0979 5.2048 5.2048 8.6461 8.6461 8.8552 8.8552 9.0124 9.0124 9.2410 9.2410 10.7844 10.7844 10.9645 10.9645 11.0493 11.0493 11.1561 11.1561 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 ( 5737 PWs) bands (ev): -8.8148 -8.8148 -8.7868 -8.7868 -8.7777 -8.7777 -8.7469 -8.7469 -8.6287 -8.6287 -8.6169 -8.6169 -8.5992 -8.5992 -8.5969 -8.5969 -8.3557 -8.3557 -8.2922 -8.2922 -8.2605 -8.2605 -8.2411 -8.2411 -8.1894 -8.1894 -8.1717 -8.1717 -8.1116 -8.1116 -8.1112 -8.1112 -8.0979 -8.0979 -8.0833 -8.0833 -7.9885 -7.9885 -7.9854 -7.9854 -6.0736 -6.0736 -5.9770 -5.9770 -5.9505 -5.9505 -5.8488 -5.8488 -1.0594 -1.0594 -0.9466 -0.9466 -0.2858 -0.2858 -0.1481 -0.1481 2.2616 2.2616 2.6004 2.6004 3.1369 3.1369 3.1846 3.1846 3.2883 3.2883 3.3220 3.3220 3.5635 3.5635 4.1176 4.1176 4.3430 4.3430 4.8546 4.8546 8.3369 8.3369 8.4847 8.4847 8.7299 8.7299 9.1597 9.1597 10.4720 10.4720 10.5552 10.5552 10.7744 10.7744 10.9675 10.9675 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 0.0771 ( 5753 PWs) bands (ev): -8.8147 -8.8147 -8.7871 -8.7871 -8.7774 -8.7774 -8.7470 -8.7470 -8.6287 -8.6287 -8.6170 -8.6170 -8.5993 -8.5993 -8.5970 -8.5970 -8.3558 -8.3558 -8.2923 -8.2923 -8.2605 -8.2605 -8.2411 -8.2411 -8.1894 -8.1894 -8.1717 -8.1717 -8.1116 -8.1116 -8.1113 -8.1113 -8.0979 -8.0979 -8.0833 -8.0833 -7.9886 -7.9886 -7.9855 -7.9855 -6.0596 -6.0596 -6.0202 -6.0202 -5.9059 -5.9059 -5.8643 -5.8643 -1.0346 -1.0346 -0.9786 -0.9786 -0.2480 -0.2480 -0.1794 -0.1794 2.3433 2.3433 2.5174 2.5174 3.0839 3.0839 3.1193 3.1193 3.2656 3.2656 3.3424 3.3424 3.7721 3.7721 4.0177 4.0177 4.4697 4.4697 4.7273 4.7273 8.4068 8.4068 8.6050 8.6050 8.6782 8.6782 8.9891 8.9891 10.5269 10.5269 10.6078 10.6078 10.6565 10.6565 10.9025 10.9025 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 ( 5727 PWs) bands (ev): -8.8005 -8.8005 -8.7749 -8.7749 -8.7428 -8.7428 -8.7167 -8.7167 -8.6307 -8.6307 -8.6121 -8.6121 -8.5986 -8.5986 -8.5980 -8.5980 -8.3752 -8.3752 -8.2945 -8.2945 -8.2620 -8.2620 -8.2392 -8.2392 -8.1862 -8.1862 -8.1641 -8.1641 -8.1160 -8.1160 -8.1158 -8.1158 -8.1044 -8.1044 -8.0860 -8.0860 -8.0021 -8.0021 -7.9974 -7.9974 -6.5425 -6.5425 -6.3968 -6.3968 -6.3761 -6.3761 -6.2185 -6.2185 -0.3941 -0.3941 -0.2988 -0.2988 0.6241 0.6241 0.8125 0.8125 2.0674 2.0674 2.7602 2.7602 2.7862 2.7862 2.9456 2.9456 3.0218 3.0218 3.0963 3.0963 3.2595 3.2595 4.1412 4.1412 5.2362 5.2362 5.3622 5.3622 9.1387 9.1387 9.3717 9.3717 9.4053 9.4053 9.7509 9.7509 10.2093 10.2093 11.1747 11.1747 11.7043 11.7043 11.7595 11.7595 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 0.0771 ( 5731 PWs) bands (ev): -8.8004 -8.8004 -8.7751 -8.7751 -8.7426 -8.7426 -8.7168 -8.7168 -8.6308 -8.6308 -8.6121 -8.6121 -8.5986 -8.5986 -8.5980 -8.5980 -8.3752 -8.3752 -8.2946 -8.2946 -8.2619 -8.2619 -8.2392 -8.2392 -8.1862 -8.1862 -8.1641 -8.1641 -8.1160 -8.1160 -8.1158 -8.1158 -8.1044 -8.1044 -8.0860 -8.0860 -8.0021 -8.0021 -7.9974 -7.9974 -6.5227 -6.5227 -6.4658 -6.4658 -6.3038 -6.3038 -6.2417 -6.2417 -0.3732 -0.3732 -0.3259 -0.3259 0.6754 0.6754 0.7694 0.7694 2.1609 2.1609 2.4379 2.4379 2.8027 2.8027 2.8784 2.8784 3.1399 3.1399 3.2263 3.2263 3.4705 3.4705 3.9390 3.9390 5.2709 5.2709 5.3351 5.3351 9.2065 9.2065 9.3388 9.3388 9.4751 9.4751 9.6637 9.6637 10.3829 10.3829 10.8318 10.8318 11.6835 11.6835 11.7104 11.7104 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 ( 5734 PWs) bands (ev): -8.8195 -8.8195 -8.7923 -8.7923 -8.7634 -8.7634 -8.7339 -8.7339 -8.6294 -8.6294 -8.6060 -8.6060 -8.5993 -8.5993 -8.5955 -8.5955 -8.3843 -8.3843 -8.2888 -8.2888 -8.2704 -8.2704 -8.2469 -8.2469 -8.1818 -8.1818 -8.1548 -8.1548 -8.1131 -8.1131 -8.1114 -8.1114 -8.1080 -8.1079 -8.0856 -8.0856 -7.9915 -7.9915 -7.9863 -7.9863 -6.0960 -6.0960 -5.9906 -5.9906 -5.9691 -5.9691 -5.8587 -5.8587 -0.8214 -0.8214 -0.7042 -0.7042 0.0094 0.0094 0.1463 0.1463 2.1165 2.1165 2.2089 2.2089 2.4876 2.4876 2.5679 2.5679 2.7014 2.7014 3.2007 3.2007 3.4763 3.4763 4.1918 4.1918 4.5952 4.5952 5.0456 5.0456 8.7212 8.7212 8.9441 8.9441 9.1557 9.1557 9.6315 9.6315 10.2860 10.2860 11.0464 11.0464 11.3315 11.3316 11.5686 11.5687 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 0.0771 ( 5748 PWs) bands (ev): -8.8195 -8.8195 -8.7924 -8.7924 -8.7633 -8.7633 -8.7339 -8.7339 -8.6295 -8.6295 -8.6060 -8.6060 -8.5993 -8.5993 -8.5955 -8.5955 -8.3843 -8.3843 -8.2888 -8.2888 -8.2703 -8.2703 -8.2470 -8.2470 -8.1818 -8.1818 -8.1548 -8.1548 -8.1131 -8.1131 -8.1114 -8.1114 -8.1080 -8.1080 -8.0857 -8.0857 -7.9915 -7.9915 -7.9863 -7.9863 -6.0814 -6.0814 -6.0386 -6.0386 -5.9194 -5.9194 -5.8750 -5.8750 -0.7957 -0.7957 -0.7373 -0.7373 0.0470 0.0470 0.1158 0.1158 2.1392 2.1392 2.1893 2.1893 2.5354 2.5354 2.6452 2.6452 2.6682 2.6682 2.9029 2.9029 3.7883 3.7883 4.0836 4.0836 4.7008 4.7008 4.9274 4.9274 8.7799 8.7799 8.8928 8.8928 9.2547 9.2547 9.4856 9.4856 10.4354 10.4354 10.7785 10.7785 11.5088 11.5088 11.6485 11.6485 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 ( 5765 PWs) bands (ev): -8.8260 -8.8260 -8.7986 -8.7986 -8.7709 -8.7709 -8.7402 -8.7402 -8.6288 -8.6288 -8.6037 -8.6037 -8.6000 -8.6000 -8.5944 -8.5944 -8.3865 -8.3865 -8.2840 -8.2840 -8.2758 -8.2758 -8.2498 -8.2498 -8.1805 -8.1805 -8.1517 -8.1517 -8.1124 -8.1124 -8.1097 -8.1097 -8.1087 -8.1087 -8.0854 -8.0854 -7.9875 -7.9875 -7.9827 -7.9827 -5.8860 -5.8860 -5.8224 -5.8224 -5.7794 -5.7794 -5.7140 -5.7140 -1.0171 -1.0171 -0.9398 -0.9398 -0.2336 -0.2336 -0.1392 -0.1392 1.8886 1.8886 2.0402 2.0402 2.2826 2.2826 2.5059 2.5059 2.9250 2.9250 3.4523 3.4523 3.7423 3.7423 4.1328 4.1328 4.2423 4.2423 4.7226 4.7226 8.5261 8.5261 8.7232 8.7232 9.0370 9.0370 9.5504 9.5504 10.6219 10.6220 10.7913 10.7913 11.1533 11.1533 11.4926 11.4926 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 0.0771 ( 5750 PWs) bands (ev): -8.8260 -8.8260 -8.7986 -8.7986 -8.7709 -8.7709 -8.7402 -8.7402 -8.6288 -8.6288 -8.6037 -8.6037 -8.6000 -8.6000 -8.5944 -8.5944 -8.3865 -8.3865 -8.2840 -8.2840 -8.2758 -8.2758 -8.2498 -8.2498 -8.1805 -8.1805 -8.1517 -8.1517 -8.1124 -8.1124 -8.1097 -8.1097 -8.1087 -8.1087 -8.0854 -8.0854 -7.9875 -7.9875 -7.9826 -7.9826 -5.8762 -5.8762 -5.8465 -5.8465 -5.7542 -5.7542 -5.7249 -5.7249 -0.9997 -0.9997 -0.9601 -0.9601 -0.2098 -0.2098 -0.1609 -0.1609 1.9150 1.9150 1.9856 1.9856 2.3572 2.3572 2.4631 2.4631 3.0142 3.0142 3.2535 3.2535 3.8536 3.8536 4.0346 4.0346 4.4157 4.4157 4.6466 4.6466 8.5780 8.5780 8.6742 8.6742 9.1235 9.1235 9.3663 9.3663 10.6201 10.6201 10.7320 10.7320 11.3938 11.3938 11.5867 11.5868 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 ( 5775 PWs) bands (ev): -8.8292 -8.8292 -8.8039 -8.8039 -8.7659 -8.7659 -8.7378 -8.7378 -8.6285 -8.6285 -8.6007 -8.6007 -8.5959 -8.5959 -8.5930 -8.5930 -8.3998 -8.3998 -8.2939 -8.2939 -8.2710 -8.2710 -8.2539 -8.2539 -8.1753 -8.1753 -8.1432 -8.1432 -8.1186 -8.1186 -8.1092 -8.1092 -8.1087 -8.1087 -8.0879 -8.0879 -7.9875 -7.9875 -7.9821 -7.9821 -5.8131 -5.8131 -5.7671 -5.7671 -5.7119 -5.7119 -5.6661 -5.6661 -0.9264 -0.9264 -0.8720 -0.8720 -0.1161 -0.1161 -0.0565 -0.0565 1.5063 1.5063 1.6971 1.6971 1.8600 1.8600 2.0925 2.0925 3.0283 3.0283 3.5014 3.5014 3.8396 3.8396 4.1241 4.1241 4.2916 4.2916 4.6736 4.6736 8.2584 8.2584 8.7504 8.7504 9.4069 9.4069 9.6058 9.6058 10.4293 10.4293 10.8364 10.8364 10.9275 10.9276 12.0429 12.0430 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 0.0771 ( 5768 PWs) bands (ev): -8.8292 -8.8292 -8.8039 -8.8039 -8.7658 -8.7658 -8.7378 -8.7378 -8.6285 -8.6285 -8.6007 -8.6007 -8.5959 -8.5959 -8.5930 -8.5930 -8.3998 -8.3998 -8.2939 -8.2939 -8.2710 -8.2710 -8.2539 -8.2539 -8.1753 -8.1753 -8.1432 -8.1432 -8.1186 -8.1186 -8.1092 -8.1092 -8.1087 -8.1087 -8.0879 -8.0879 -7.9875 -7.9875 -7.9820 -7.9820 -5.8059 -5.8059 -5.7818 -5.7818 -5.6963 -5.6963 -5.6743 -5.6743 -0.9145 -0.9145 -0.8848 -0.8848 -0.1038 -0.1038 -0.0689 -0.0689 1.5374 1.5374 1.6220 1.6220 1.9455 1.9455 2.0506 2.0506 3.1255 3.1255 3.3602 3.3602 3.8633 3.8633 4.0195 4.0195 4.4627 4.4627 4.6390 4.6390 8.3609 8.3609 8.6023 8.6023 9.3834 9.3834 9.4879 9.4879 10.6139 10.6139 10.8177 10.8177 11.2140 11.2140 11.7533 11.7533 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 6.8385 ev ! total energy = -768.15153478 Ry Harris-Foulkes estimate = -768.15153478 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -534.03017466 Ry hartree contribution = 331.29236691 Ry xc contribution = -194.55624107 Ry ewald contribution = -370.85748597 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file GaS.save init_run : 2.40s CPU 2.51s WALL ( 1 calls) electrons : 71.07s CPU 72.07s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.19s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 60.86s CPU 61.69s WALL ( 9 calls) sum_band : 9.18s CPU 9.32s 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 : 1.01s CPU 1.04s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.23s WALL ( 532 calls) cegterg : 57.51s CPU 58.21s WALL ( 252 calls) Called by sum_band: sum_band:bec : 2.30s CPU 2.29s WALL ( 252 calls) addusdens : 0.49s CPU 0.51s WALL ( 9 calls) Called by *egterg: h_psi : 33.08s CPU 33.62s WALL ( 1088 calls) s_psi : 5.55s CPU 5.58s WALL ( 1088 calls) g_psi : 0.08s CPU 0.08s WALL ( 808 calls) cdiaghg : 14.00s CPU 14.22s WALL ( 1032 calls) cegterg:over : 2.49s CPU 2.48s WALL ( 808 calls) cegterg:upda : 1.88s CPU 1.85s WALL ( 808 calls) cegterg:last : 0.72s CPU 0.71s WALL ( 252 calls) cdiaghg:chol : 0.88s CPU 0.84s WALL ( 1032 calls) cdiaghg:inve : 0.61s CPU 0.63s WALL ( 1032 calls) cdiaghg:para : 1.04s CPU 1.09s WALL ( 2064 calls) Called by h_psi: h_psi:vloc : 24.79s CPU 25.28s WALL ( 1088 calls) h_psi:vnl : 8.14s CPU 8.21s WALL ( 1088 calls) add_vuspsi : 4.51s CPU 4.48s WALL ( 1088 calls) General routines calbec : 4.96s CPU 5.10s WALL ( 1340 calls) fft : 0.08s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 27.38s CPU 27.97s WALL ( 299452 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 8.87s CPU 9.09s WALL ( 299797 calls) PWSCF : 1m17.76s CPU 1m20.24s WALL This run was terminated on: 19: 1: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=