Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:55:17 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 11 3 2113 823 129 Max 22 12 4 2130 852 154 Sum 769 421 121 76227 30229 4991 bravais-lattice index = 14 lattice parameter (alat) = 5.8657 a.u. unit-cell volume = 764.1004 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 5.865709 celldm(2)= 1.000000 celldm(3)= 4.371778 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 4.371778 ) 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 0.228740 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 3 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 Ta 13.00 180.94790 Ta( 1.00) C 4.00 12.01070 C( 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 ) ( -2.1858892 ) 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 ) ( 2.1858892 ) 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 ) ( -2.1858892 ) 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 ) ( -2.1858892 ) 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 ) ( 2.1858892 ) 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 ) ( 2.1858892 ) 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 ) ( 2.1858892 ) 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 ) ( -2.1858892 ) 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 ) ( 2.1858892 ) 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 ) ( 2.1858892 ) 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 ) ( -2.1858892 ) 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 ) ( -2.1858892 ) 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 0.0762466), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0762466), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0762466), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0762466), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0762466), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0762466), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0762466), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0762466), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0762466), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0762466), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0762466), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0762466), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0762466), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0762466), 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: 76227 G-vectors FFT dimensions: ( 36, 36, 150) Smooth grid: 30229 G-vectors FFT dimensions: ( 25, 25, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 230, 104) NL pseudopotentials 0.41 Mb ( 115, 232) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2115) G-vector shells 0.01 Mb ( 980) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 230, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.74 Mb ( 232, 2, 104) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 85.99119, renormalised to 86.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.3 secs total energy = -928.53047549 Ry Harris-Foulkes estimate = -930.02790356 Ry estimated scf accuracy < 1.85696195 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 4.0 total cpu time spent up to now is 20.5 secs total energy = -927.80483752 Ry Harris-Foulkes estimate = -931.30240552 Ry estimated scf accuracy < 10.25924508 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 3.5 total cpu time spent up to now is 28.9 secs total energy = -929.49702999 Ry Harris-Foulkes estimate = -929.74570973 Ry estimated scf accuracy < 0.71916044 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-04, avg # of iterations = 2.5 total cpu time spent up to now is 35.1 secs total energy = -929.60457180 Ry Harris-Foulkes estimate = -929.60639341 Ry estimated scf accuracy < 0.00496079 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-06, avg # of iterations = 5.9 total cpu time spent up to now is 46.9 secs total energy = -929.60627744 Ry Harris-Foulkes estimate = -929.60671098 Ry estimated scf accuracy < 0.00095477 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.0 total cpu time spent up to now is 52.9 secs total energy = -929.60645049 Ry Harris-Foulkes estimate = -929.60649587 Ry estimated scf accuracy < 0.00009613 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.6 total cpu time spent up to now is 59.6 secs total energy = -929.60646933 Ry Harris-Foulkes estimate = -929.60647005 Ry estimated scf accuracy < 0.00000247 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 2.7 total cpu time spent up to now is 65.8 secs total energy = -929.60646977 Ry Harris-Foulkes estimate = -929.60646977 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 72.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3799 PWs) bands (ev): -50.8543 -50.8543 -50.8542 -50.8542 -50.8055 -50.8055 -50.8055 -50.8055 -23.7340 -23.7340 -23.7329 -23.7329 -23.5834 -23.5834 -23.5829 -23.5829 -15.3514 -15.3514 -15.3450 -15.3450 -14.8392 -14.8392 -14.8321 -14.8321 -14.8046 -14.8046 -14.8046 -14.8046 -14.7197 -14.7197 -14.7193 -14.7193 2.2053 2.2053 2.2055 2.2055 2.2468 2.2468 2.2495 2.2495 2.6442 2.6442 2.6444 2.6444 2.6913 2.6913 2.6969 2.6969 2.7355 2.7355 2.7356 2.7356 3.7639 3.7639 3.8983 3.8983 7.3363 7.3363 8.2250 8.2250 9.2380 9.2380 10.3606 10.3606 12.5926 12.5926 12.6173 12.6173 12.6777 12.6777 12.7015 12.7015 13.7144 13.7144 14.7927 14.7927 15.7247 15.7247 16.3541 16.3541 16.5502 16.5502 16.5900 16.5900 16.9449 16.9449 16.9591 16.9591 18.4281 18.4281 18.5732 18.5732 18.6318 18.6318 18.7798 18.7798 19.7591 19.7591 19.7840 19.7840 19.8324 19.8324 19.8454 19.8454 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 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 0.0762 ( 3786 PWs) bands (ev): -50.8543 -50.8543 -50.8542 -50.8542 -50.8055 -50.8055 -50.8054 -50.8054 -23.7335 -23.7335 -23.7331 -23.7331 -23.5832 -23.5832 -23.5830 -23.5830 -15.3496 -15.3496 -15.3465 -15.3465 -14.8373 -14.8373 -14.8338 -14.8338 -14.8046 -14.8046 -14.8045 -14.8045 -14.7197 -14.7197 -14.7195 -14.7195 2.2054 2.2054 2.2054 2.2054 2.2476 2.2476 2.2489 2.2489 2.6442 2.6442 2.6443 2.6443 2.6928 2.6928 2.6956 2.6956 2.7356 2.7356 2.7356 2.7356 3.7954 3.7954 3.8624 3.8624 7.5004 7.5004 7.9101 7.9101 9.6000 9.6000 10.1245 10.1245 12.5987 12.5987 12.6111 12.6111 12.6836 12.6836 12.6954 12.6954 13.9453 13.9453 14.4520 14.4520 15.9689 15.9689 16.2536 16.2536 16.5603 16.5603 16.5801 16.5801 16.9474 16.9474 16.9546 16.9546 18.4760 18.4760 18.5777 18.5777 18.6214 18.6214 18.7244 18.7244 19.7777 19.7777 19.7994 19.7994 19.8143 19.8143 19.8302 19.8302 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 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 ( 3761 PWs) bands (ev): -50.8496 -50.8496 -50.8495 -50.8495 -50.8029 -50.8029 -50.8029 -50.8029 -23.7419 -23.7419 -23.7411 -23.7411 -23.5984 -23.5984 -23.5979 -23.5979 -15.3525 -15.3525 -15.3468 -15.3468 -14.8898 -14.8898 -14.8856 -14.8856 -14.8197 -14.8197 -14.8174 -14.8174 -14.7598 -14.7598 -14.7595 -14.7595 2.2083 2.2083 2.2087 2.2087 2.2499 2.2499 2.2509 2.2509 2.6494 2.6494 2.6495 2.6495 2.6949 2.6949 2.6981 2.6981 2.7286 2.7286 2.7306 2.7306 3.9452 3.9452 4.0700 4.0700 7.5606 7.5606 8.2970 8.2970 9.5467 9.5467 10.5748 10.5748 12.0341 12.0341 12.3939 12.3939 12.7016 12.7016 12.7188 12.7188 14.1348 14.1348 14.6736 14.6736 15.7684 15.7684 16.1718 16.1718 16.2195 16.2195 16.5566 16.5566 17.0164 17.0164 17.0475 17.0475 17.7844 17.7844 18.2904 18.2904 18.3790 18.3790 18.5973 18.5973 19.7393 19.7393 19.8622 19.8622 20.0463 20.0463 20.1376 20.1376 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 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 0.0762 ( 3754 PWs) bands (ev): -50.8495 -50.8495 -50.8495 -50.8495 -50.8029 -50.8029 -50.8029 -50.8029 -23.7416 -23.7416 -23.7413 -23.7413 -23.5983 -23.5983 -23.5979 -23.5979 -15.3510 -15.3510 -15.3483 -15.3483 -14.8887 -14.8887 -14.8865 -14.8865 -14.8191 -14.8191 -14.8179 -14.8179 -14.7597 -14.7597 -14.7596 -14.7596 2.2084 2.2084 2.2086 2.2086 2.2502 2.2502 2.2507 2.2507 2.6494 2.6494 2.6495 2.6495 2.6958 2.6958 2.6973 2.6973 2.7291 2.7291 2.7302 2.7302 3.9748 3.9748 4.0370 4.0370 7.7050 7.7050 8.0544 8.0544 9.8410 9.8410 10.3291 10.3291 12.1580 12.1580 12.3305 12.3305 12.7053 12.7053 12.7139 12.7139 14.2353 14.2353 14.4924 14.4924 15.9684 15.9684 16.1616 16.1616 16.2279 16.2279 16.3980 16.3980 17.0196 17.0196 17.0366 17.0366 17.9449 17.9449 18.2188 18.2188 18.3847 18.3847 18.5199 18.5199 19.7688 19.7688 19.8299 19.8299 20.0690 20.0690 20.1153 20.1153 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 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 ( 3737 PWs) bands (ev): -50.8371 -50.8371 -50.8371 -50.8371 -50.7966 -50.7966 -50.7965 -50.7965 -23.7625 -23.7625 -23.7621 -23.7621 -23.6394 -23.6394 -23.6387 -23.6387 -15.3599 -15.3599 -15.3557 -15.3557 -15.0194 -15.0194 -15.0163 -15.0163 -14.9069 -14.9069 -14.9060 -14.9060 -14.8104 -14.8104 -14.8078 -14.8078 2.2129 2.2129 2.2137 2.2137 2.2529 2.2529 2.2554 2.2554 2.6595 2.6595 2.6598 2.6598 2.6995 2.6995 2.7036 2.7036 2.7238 2.7238 2.7248 2.7248 4.4020 4.4020 4.4891 4.4891 8.1663 8.1663 8.5684 8.5684 10.2790 10.2790 11.1255 11.1255 11.3159 11.3159 11.9665 11.9665 12.7942 12.7942 12.8143 12.8143 14.1413 14.1413 14.6897 14.6897 15.1195 15.1195 15.2651 15.2651 15.9486 15.9486 16.6511 16.6511 17.2578 17.2578 17.4991 17.4991 17.6170 17.6170 18.1771 18.1771 18.4556 18.4556 18.7476 18.7476 19.5696 19.5696 20.0186 20.0186 20.1667 20.1667 20.4544 20.4544 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1493 0.1493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0762 ( 3747 PWs) bands (ev): -50.8371 -50.8371 -50.8371 -50.8371 -50.7966 -50.7966 -50.7965 -50.7965 -23.7626 -23.7626 -23.7622 -23.7622 -23.6393 -23.6393 -23.6389 -23.6389 -15.3590 -15.3590 -15.3568 -15.3568 -15.0186 -15.0186 -15.0170 -15.0170 -14.9067 -14.9067 -14.9063 -14.9063 -14.8098 -14.8098 -14.8085 -14.8085 2.2131 2.2131 2.2135 2.2135 2.2535 2.2535 2.2548 2.2548 2.6596 2.6596 2.6597 2.6597 2.7005 2.7005 2.7026 2.7026 2.7240 2.7240 2.7245 2.7245 4.4231 4.4231 4.4666 4.4666 8.2545 8.2545 8.4527 8.4527 10.4494 10.4494 10.8152 10.8152 11.5800 11.5800 11.8490 11.8490 12.7985 12.7985 12.8084 12.8084 14.2831 14.2831 14.5504 14.5504 15.1697 15.1697 15.2374 15.2374 16.0707 16.0707 16.3890 16.3890 17.4425 17.4425 17.5350 17.5350 17.6645 17.6645 18.0024 18.0024 18.5179 18.5179 18.6648 18.6648 19.6918 19.6918 19.9136 19.9136 20.2416 20.2416 20.3883 20.3883 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 3761 PWs) bands (ev): -50.8210 -50.8210 -50.8210 -50.8210 -50.7895 -50.7895 -50.7895 -50.7895 -23.7867 -23.7867 -23.7862 -23.7862 -23.6930 -23.6930 -23.6925 -23.6925 -15.3832 -15.3832 -15.3806 -15.3806 -15.1836 -15.1836 -15.1815 -15.1815 -15.0135 -15.0135 -15.0116 -15.0116 -14.8434 -14.8434 -14.8407 -14.8407 2.2131 2.2131 2.2139 2.2139 2.2530 2.2530 2.2566 2.2566 2.6615 2.6615 2.6625 2.6625 2.7005 2.7005 2.7049 2.7049 2.7413 2.7413 2.7418 2.7418 4.8972 4.8972 4.9350 4.9350 8.8211 8.8211 9.3590 9.3590 10.3127 10.3127 11.4510 11.4510 11.7985 11.7985 11.9094 11.9094 12.8095 12.8095 12.8379 12.8379 13.8603 13.8603 14.2637 14.2637 14.4738 14.4738 14.9182 14.9182 15.6491 15.6491 15.8318 15.8318 17.9403 17.9403 18.1780 18.1780 18.2530 18.2530 18.4566 18.4566 19.1182 19.1182 19.3520 19.3520 19.6559 19.6559 19.9824 19.9824 20.0405 20.0405 20.3353 20.3354 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.0762 ( 3766 PWs) bands (ev): -50.8210 -50.8210 -50.8210 -50.8210 -50.7895 -50.7895 -50.7895 -50.7895 -23.7866 -23.7866 -23.7863 -23.7863 -23.6928 -23.6928 -23.6927 -23.6927 -15.3825 -15.3825 -15.3812 -15.3812 -15.1830 -15.1830 -15.1820 -15.1820 -15.0131 -15.0131 -15.0121 -15.0121 -14.8428 -14.8428 -14.8415 -14.8415 2.2133 2.2133 2.2137 2.2137 2.2539 2.2539 2.2557 2.2557 2.6618 2.6618 2.6622 2.6622 2.7016 2.7016 2.7037 2.7037 2.7414 2.7414 2.7417 2.7417 4.9066 4.9066 4.9254 4.9254 8.9160 8.9160 9.1649 9.1649 10.6208 10.6208 11.1529 11.1529 11.8491 11.8491 11.8921 11.8921 12.8157 12.8157 12.8296 12.8296 14.0251 14.0251 14.2109 14.2109 14.5563 14.5563 14.7865 14.7865 15.6936 15.6936 15.7863 15.7863 17.9857 17.9857 18.0899 18.0899 18.2479 18.2479 18.3562 18.3562 19.2881 19.2881 19.4452 19.4452 19.5616 19.5616 19.6969 19.6969 20.1474 20.1474 20.4050 20.4050 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 3768 PWs) bands (ev): -50.8066 -50.8066 -50.8066 -50.8066 -50.7851 -50.7851 -50.7851 -50.7851 -23.8022 -23.8022 -23.8016 -23.8016 -23.7410 -23.7410 -23.7406 -23.7406 -15.4136 -15.4136 -15.4120 -15.4120 -15.3263 -15.3263 -15.3250 -15.3250 -15.0664 -15.0664 -15.0640 -15.0640 -14.8711 -14.8711 -14.8687 -14.8687 2.2100 2.2100 2.2104 2.2104 2.2508 2.2508 2.2533 2.2533 2.6543 2.6543 2.6553 2.6553 2.7093 2.7093 2.7109 2.7109 2.7629 2.7629 2.7638 2.7638 5.2034 5.2034 5.2177 5.2177 9.4333 9.4333 10.0644 10.0644 10.5911 10.5911 11.5392 11.5392 12.1905 12.1905 12.2321 12.2321 12.7639 12.7639 12.7993 12.7993 13.6687 13.6687 13.7274 13.7274 14.4980 14.4980 14.6361 14.6361 14.8569 14.8569 15.0881 15.0881 18.3782 18.3782 18.6224 18.6224 19.0128 19.0128 19.1271 19.1271 19.3639 19.3639 19.6821 19.6821 19.8513 19.8513 20.1634 20.1634 20.5140 20.5140 20.7164 20.7164 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0762 ( 3769 PWs) bands (ev): -50.8066 -50.8066 -50.8066 -50.8066 -50.7851 -50.7851 -50.7851 -50.7851 -23.8020 -23.8020 -23.8019 -23.8019 -23.7409 -23.7409 -23.7406 -23.7406 -15.4131 -15.4131 -15.4125 -15.4125 -15.3260 -15.3260 -15.3253 -15.3253 -15.0658 -15.0658 -15.0647 -15.0647 -14.8705 -14.8705 -14.8693 -14.8693 2.2100 2.2100 2.2103 2.2103 2.2515 2.2515 2.2527 2.2527 2.6545 2.6545 2.6551 2.6551 2.7097 2.7097 2.7105 2.7105 2.7631 2.7631 2.7636 2.7636 5.2069 5.2069 5.2141 5.2141 9.5338 9.5338 9.8088 9.8088 10.9153 10.9153 11.3460 11.3460 12.2059 12.2059 12.2270 12.2270 12.7740 12.7740 12.7923 12.7923 13.6855 13.6855 13.7146 13.7146 14.5248 14.5248 14.6005 14.6005 14.9153 14.9153 15.0395 15.0395 18.5052 18.5052 18.6942 18.6942 18.9072 18.9072 19.0976 19.0976 19.2021 19.2021 19.4449 19.4449 20.0996 20.0996 20.3856 20.3856 20.4934 20.4934 20.7442 20.7442 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3784 PWs) bands (ev): -50.8004 -50.8004 -50.8003 -50.8003 -50.7842 -50.7842 -50.7842 -50.7842 -23.8056 -23.8056 -23.8048 -23.8048 -23.7623 -23.7623 -23.7620 -23.7620 -15.4107 -15.4107 -15.4093 -15.4093 -15.4009 -15.4009 -15.3998 -15.3998 -15.0781 -15.0781 -15.0756 -15.0756 -14.8827 -14.8827 -14.8806 -14.8806 2.2081 2.2081 2.2082 2.2082 2.2497 2.2497 2.2509 2.2509 2.6505 2.6505 2.6512 2.6512 2.7140 2.7140 2.7142 2.7142 2.7721 2.7721 2.7731 2.7731 5.2922 5.2922 5.3032 5.3032 9.7262 9.7262 9.9948 9.9948 11.4292 11.4292 11.7495 11.7495 12.2252 12.2252 12.5137 12.5137 12.7562 12.7562 12.8387 12.8387 13.0158 13.0158 13.5550 13.5550 13.7917 13.7917 14.0351 14.0351 15.1682 15.1682 15.2522 15.2522 18.4214 18.4214 18.8542 18.8542 19.1874 19.1874 19.4268 19.4268 19.5677 19.5677 19.8301 19.8301 20.0810 20.0810 20.5966 20.5966 21.0490 21.0490 21.2273 21.2274 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0762 ( 3778 PWs) bands (ev): -50.8003 -50.8003 -50.8003 -50.8003 -50.7842 -50.7842 -50.7842 -50.7842 -23.8053 -23.8053 -23.8050 -23.8050 -23.7622 -23.7622 -23.7620 -23.7620 -15.4103 -15.4103 -15.4096 -15.4096 -15.4006 -15.4006 -15.4001 -15.4001 -15.0774 -15.0774 -15.0762 -15.0762 -14.8822 -14.8822 -14.8810 -14.8810 2.2082 2.2082 2.2082 2.2082 2.2500 2.2500 2.2506 2.2506 2.6507 2.6507 2.6510 2.6510 2.7140 2.7140 2.7141 2.7141 2.7723 2.7723 2.7728 2.7728 5.2949 5.2949 5.3004 5.3004 9.7869 9.7869 9.9204 9.9204 11.4887 11.4887 11.6388 11.6388 12.3379 12.3379 12.4722 12.4722 12.7640 12.7640 12.8052 12.8052 13.1820 13.1820 13.4622 13.4622 13.8166 13.8166 13.9238 13.9238 15.1863 15.1863 15.2272 15.2272 18.6771 18.6771 19.0322 19.0322 19.1155 19.1155 19.3406 19.3406 19.4049 19.4049 19.5046 19.5046 20.3630 20.3630 20.5454 20.5454 21.1341 21.1341 21.2426 21.2426 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 3756 PWs) bands (ev): -50.8410 -50.8410 -50.8410 -50.8410 -50.7985 -50.7985 -50.7985 -50.7985 -23.7564 -23.7564 -23.7558 -23.7558 -23.6265 -23.6265 -23.6259 -23.6259 -15.3564 -15.3564 -15.3517 -15.3517 -14.9793 -14.9793 -14.9761 -14.9761 -14.8730 -14.8730 -14.8721 -14.8721 -14.8043 -14.8043 -14.8023 -14.8023 2.2119 2.2119 2.2137 2.2137 2.2527 2.2527 2.2537 2.2537 2.6541 2.6541 2.6578 2.6578 2.7021 2.7021 2.7049 2.7049 2.7204 2.7204 2.7229 2.7229 4.2653 4.2653 4.3652 4.3652 7.9867 7.9867 8.4584 8.4584 10.1065 10.1065 10.9681 10.9681 11.4442 11.4442 12.0780 12.0780 12.6869 12.6869 12.7556 12.7556 14.4055 14.4055 14.6108 14.6108 15.4901 15.4901 15.5828 15.5828 15.8296 15.8296 16.6623 16.6623 17.0534 17.0534 17.3315 17.3315 17.5842 17.5842 17.9935 17.9935 18.2818 18.2818 18.6914 18.6914 19.7309 19.7309 20.0735 20.0735 20.2287 20.2287 20.4558 20.4558 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 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 0.0762 ( 3752 PWs) bands (ev): -50.8410 -50.8410 -50.8410 -50.8410 -50.7985 -50.7985 -50.7985 -50.7985 -23.7562 -23.7562 -23.7559 -23.7559 -23.6264 -23.6264 -23.6261 -23.6261 -15.3552 -15.3552 -15.3529 -15.3529 -14.9785 -14.9785 -14.9769 -14.9769 -14.8729 -14.8729 -14.8721 -14.8721 -14.8039 -14.8039 -14.8027 -14.8027 2.2120 2.2120 2.2137 2.2137 2.2529 2.2529 2.2534 2.2534 2.6541 2.6541 2.6578 2.6578 2.7022 2.7022 2.7048 2.7048 2.7211 2.7211 2.7223 2.7223 4.2894 4.2894 4.3393 4.3393 8.0890 8.0890 8.3208 8.3208 10.2931 10.2931 10.6857 10.6857 11.6811 11.6811 11.9653 11.9653 12.7039 12.7039 12.7496 12.7496 14.4405 14.4405 14.5391 14.5391 15.5100 15.5100 15.5545 15.5545 16.0291 16.0291 16.4314 16.4314 17.0736 17.0736 17.2081 17.2081 17.8974 17.8974 18.0432 18.0432 18.2422 18.2422 18.4902 18.4902 19.8186 19.8186 19.9888 19.9888 20.3010 20.3010 20.4109 20.4109 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8716 0.8716 0.0000 0.0000 0.0000 0.0000 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 ( 3759 PWs) bands (ev): -50.8267 -50.8267 -50.8267 -50.8267 -50.7919 -50.7919 -50.7918 -50.7918 -23.7787 -23.7787 -23.7783 -23.7783 -23.6739 -23.6739 -23.6732 -23.6732 -15.3688 -15.3688 -15.3657 -15.3657 -15.1232 -15.1232 -15.1208 -15.1208 -14.9780 -14.9780 -14.9765 -14.9765 -14.8440 -14.8440 -14.8411 -14.8411 2.2152 2.2152 2.2187 2.2187 2.2535 2.2535 2.2560 2.2560 2.6566 2.6566 2.6631 2.6631 2.7066 2.7066 2.7106 2.7106 2.7259 2.7259 2.7280 2.7280 4.7438 4.7438 4.7974 4.7974 8.6925 8.6925 8.9236 8.9236 10.6594 10.6594 11.2336 11.2336 11.5608 11.5608 11.7895 11.7895 12.5354 12.5354 12.7673 12.7673 14.2526 14.2526 14.6628 14.6628 14.7291 14.7291 15.0864 15.0864 15.8173 15.8173 16.1856 16.1856 16.9042 16.9042 17.4673 17.4673 17.8491 17.8491 18.6716 18.6716 18.9529 18.9529 19.0819 19.0819 19.2906 19.2906 19.9188 19.9188 20.4358 20.4358 21.1030 21.1031 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 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 0.0000 0.0000 k = 0.1000 0.2887 0.0762 ( 3760 PWs) bands (ev): -50.8267 -50.8267 -50.8267 -50.8267 -50.7918 -50.7918 -50.7918 -50.7918 -23.7786 -23.7786 -23.7784 -23.7784 -23.6737 -23.6737 -23.6734 -23.6734 -15.3681 -15.3681 -15.3664 -15.3664 -15.1226 -15.1226 -15.1215 -15.1215 -14.9779 -14.9779 -14.9767 -14.9767 -14.8433 -14.8433 -14.8418 -14.8418 2.2152 2.2152 2.2187 2.2187 2.2540 2.2540 2.2553 2.2553 2.6567 2.6567 2.6630 2.6630 2.7071 2.7071 2.7100 2.7100 2.7259 2.7259 2.7280 2.7280 4.7570 4.7570 4.7838 4.7838 8.7440 8.7440 8.8597 8.8597 10.7851 10.7851 11.0696 11.0696 11.6169 11.6169 11.7555 11.7555 12.6003 12.6003 12.7258 12.7258 14.3416 14.3416 14.5276 14.5276 14.8357 14.8357 14.9881 14.9881 15.9433 15.9433 16.1394 16.1394 16.9381 16.9381 17.2171 17.2171 18.1329 18.1329 18.5160 18.5160 19.0288 19.0288 19.1454 19.1454 19.2964 19.2964 19.6845 19.6845 20.6111 20.6111 20.8979 20.8979 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7768 0.7768 0.0000 0.0000 0.0000 0.0000 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 ( 3777 PWs) bands (ev): -50.8113 -50.8113 -50.8112 -50.8112 -50.7863 -50.7863 -50.7862 -50.7862 -23.7982 -23.7982 -23.7978 -23.7978 -23.7248 -23.7248 -23.7245 -23.7245 -15.3952 -15.3952 -15.3933 -15.3933 -15.2684 -15.2684 -15.2669 -15.2669 -15.0598 -15.0598 -15.0575 -15.0575 -14.8808 -14.8808 -14.8783 -14.8783 2.2149 2.2149 2.2193 2.2193 2.2520 2.2520 2.2546 2.2546 2.6561 2.6561 2.6599 2.6599 2.7068 2.7068 2.7094 2.7094 2.7482 2.7482 2.7495 2.7495 5.1364 5.1364 5.1557 5.1557 9.3292 9.3292 9.9878 9.9878 10.3551 10.3551 11.4758 11.4758 12.0816 12.0816 12.1543 12.1543 12.4412 12.4412 12.7334 12.7334 13.9144 13.9144 14.1165 14.1165 14.7861 14.7861 15.0105 15.0105 15.0993 15.0993 15.4666 15.4666 17.4040 17.4040 17.5464 17.5464 18.4986 18.4986 18.6306 18.6306 19.1867 19.1867 19.4600 19.4600 19.9064 19.9064 20.2683 20.2683 20.5004 20.5004 21.0243 21.0243 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.0762 ( 3769 PWs) bands (ev): -50.8113 -50.8113 -50.8113 -50.8113 -50.7863 -50.7863 -50.7862 -50.7862 -23.7980 -23.7980 -23.7979 -23.7979 -23.7247 -23.7247 -23.7245 -23.7245 -15.3947 -15.3947 -15.3937 -15.3937 -15.2680 -15.2680 -15.2672 -15.2672 -15.0594 -15.0594 -15.0579 -15.0579 -14.8802 -14.8802 -14.8788 -14.8788 2.2150 2.2150 2.2193 2.2193 2.2525 2.2525 2.2541 2.2541 2.6561 2.6561 2.6599 2.6599 2.7072 2.7072 2.7089 2.7089 2.7483 2.7483 2.7494 2.7494 5.1412 5.1412 5.1509 5.1509 9.4258 9.4258 9.6984 9.6984 10.7352 10.7352 11.2293 11.2293 12.0950 12.0950 12.1493 12.1493 12.5267 12.5267 12.6727 12.6727 13.9936 13.9936 14.0914 14.0914 14.8153 14.8153 14.9383 14.9383 15.1851 15.1851 15.3686 15.3686 17.4701 17.4701 17.5737 17.5737 18.4551 18.4551 18.7057 18.7057 19.0042 19.0042 19.3633 19.3633 20.0214 20.0214 20.2826 20.2826 20.5404 20.5404 20.8562 20.8562 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 3773 PWs) bands (ev): -50.8003 -50.8003 -50.8003 -50.8003 -50.7842 -50.7842 -50.7842 -50.7842 -23.8059 -23.8059 -23.8053 -23.8053 -23.7611 -23.7611 -23.7606 -23.7606 -15.4169 -15.4169 -15.4155 -15.4155 -15.3643 -15.3643 -15.3632 -15.3632 -15.0915 -15.0915 -15.0890 -15.0890 -14.9056 -14.9056 -14.9032 -14.9032 2.2132 2.2132 2.2176 2.2176 2.2499 2.2499 2.2521 2.2521 2.6534 2.6534 2.6543 2.6543 2.7123 2.7123 2.7132 2.7132 2.7621 2.7621 2.7632 2.7632 5.3191 5.3191 5.3297 5.3297 9.8508 9.8508 10.1918 10.1918 11.2063 11.2063 11.6000 11.6000 12.2475 12.2475 12.3364 12.3364 12.5142 12.5142 12.7320 12.7320 13.5452 13.5452 13.8600 13.8600 14.1391 14.1391 14.4057 14.4057 15.0644 15.0644 15.2417 15.2417 17.5293 17.5293 18.1203 18.1203 18.7255 18.7255 18.9294 18.9294 19.3870 19.3870 19.9444 19.9444 20.3974 20.3974 20.4799 20.4799 20.8946 20.8946 20.9628 20.9628 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.0762 ( 3778 PWs) bands (ev): -50.8004 -50.8004 -50.8003 -50.8003 -50.7842 -50.7842 -50.7842 -50.7842 -23.8057 -23.8057 -23.8055 -23.8055 -23.7610 -23.7610 -23.7608 -23.7608 -15.4166 -15.4166 -15.4158 -15.4158 -15.3640 -15.3640 -15.3635 -15.3635 -15.0910 -15.0910 -15.0894 -15.0894 -14.9051 -14.9051 -14.9039 -14.9039 2.2131 2.2131 2.2176 2.2176 2.2501 2.2501 2.2520 2.2520 2.6535 2.6535 2.6541 2.6541 2.7124 2.7124 2.7131 2.7131 2.7622 2.7622 2.7630 2.7630 5.3217 5.3217 5.3270 5.3270 9.9205 9.9205 10.0864 10.0864 11.3204 11.3204 11.5131 11.5131 12.2498 12.2498 12.3401 12.3401 12.5556 12.5556 12.7012 12.7012 13.6049 13.6049 13.7543 13.7543 14.2210 14.2210 14.3442 14.3442 15.0962 15.0962 15.2126 15.2126 17.6483 17.6483 17.9780 17.9780 18.7582 18.7582 18.9363 18.9363 19.3932 19.3932 19.7403 19.7403 20.5384 20.5384 20.7417 20.7417 20.9175 20.9175 21.0841 21.0841 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 3774 PWs) bands (ev): -50.8130 -50.8130 -50.8130 -50.8130 -50.7868 -50.7868 -50.7867 -50.7867 -23.7963 -23.7963 -23.7961 -23.7961 -23.7187 -23.7187 -23.7182 -23.7182 -15.3812 -15.3812 -15.3792 -15.3792 -15.2428 -15.2428 -15.2413 -15.2413 -15.0554 -15.0554 -15.0533 -15.0533 -14.8985 -14.8985 -14.8958 -14.8958 2.2201 2.2201 2.2268 2.2268 2.2522 2.2522 2.2544 2.2544 2.6550 2.6550 2.6616 2.6616 2.7098 2.7098 2.7118 2.7118 2.7357 2.7357 2.7391 2.7391 5.1167 5.1167 5.1385 5.1385 9.4821 9.4821 9.5993 9.5993 10.7481 10.7481 11.4848 11.4848 11.6595 11.6595 12.1285 12.1285 12.2803 12.2803 12.6957 12.6957 14.2647 14.2647 14.4398 14.4398 14.5290 14.5290 15.2381 15.2381 15.7935 15.7935 15.9770 15.9770 16.1443 16.1443 17.0638 17.0638 17.8876 17.8876 18.3471 18.3471 19.1087 19.1087 19.2297 19.2297 20.1304 20.1304 20.2228 20.2228 20.5889 20.5889 21.3843 21.3844 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 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 0.0762 ( 3765 PWs) bands (ev): -50.8130 -50.8130 -50.8130 -50.8130 -50.7868 -50.7868 -50.7867 -50.7867 -23.7962 -23.7962 -23.7961 -23.7961 -23.7185 -23.7185 -23.7183 -23.7183 -15.3808 -15.3808 -15.3796 -15.3796 -15.2424 -15.2424 -15.2416 -15.2416 -15.0553 -15.0553 -15.0533 -15.0533 -14.8979 -14.8979 -14.8963 -14.8963 2.2201 2.2201 2.2268 2.2268 2.2523 2.2523 2.2543 2.2543 2.6551 2.6551 2.6615 2.6615 2.7102 2.7102 2.7114 2.7114 2.7357 2.7357 2.7391 2.7391 5.1222 5.1222 5.1331 5.1331 9.5061 9.5061 9.5669 9.5669 10.8661 10.8661 11.1676 11.1676 11.9349 11.9349 12.1212 12.1212 12.3284 12.3284 12.5732 12.5732 14.2598 14.2598 14.3038 14.3038 14.8461 14.8461 15.2850 15.2850 15.4579 15.4579 15.7230 15.7230 16.5988 16.5988 17.0066 17.0066 18.0603 18.0603 18.5713 18.5713 18.6452 18.6452 19.0679 19.0679 20.0568 20.0568 20.1595 20.1595 21.0704 21.0704 21.4559 21.4560 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 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 ( 3767 PWs) bands (ev): -50.8004 -50.8004 -50.8003 -50.8003 -50.7842 -50.7842 -50.7841 -50.7841 -23.8064 -23.8064 -23.8061 -23.8061 -23.7591 -23.7591 -23.7588 -23.7588 -15.4056 -15.4056 -15.4039 -15.4039 -15.3214 -15.3214 -15.3207 -15.3207 -15.1115 -15.1115 -15.1089 -15.1089 -14.9493 -14.9493 -14.9469 -14.9469 2.2240 2.2240 2.2323 2.2323 2.2499 2.2499 2.2535 2.2535 2.6597 2.6597 2.6612 2.6612 2.7091 2.7091 2.7107 2.7107 2.7445 2.7445 2.7454 2.7454 5.3634 5.3634 5.3730 5.3730 10.1716 10.1716 10.6206 10.6206 10.7011 10.7011 11.5154 11.5154 11.7767 11.7767 12.4101 12.4101 12.4672 12.4672 12.7106 12.7106 14.2174 14.2174 14.3034 14.3034 14.4916 14.4916 14.7479 14.7479 15.3489 15.3489 15.5301 15.5301 16.4339 16.4339 17.0729 17.0729 17.4641 17.4641 18.7270 18.7270 19.0504 19.0504 19.3769 19.3769 19.6916 19.6916 20.3256 20.3256 20.8368 20.8368 21.3500 21.3500 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 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 0.0762 ( 3762 PWs) bands (ev): -50.8003 -50.8003 -50.8003 -50.8003 -50.7841 -50.7841 -50.7841 -50.7841 -23.8063 -23.8063 -23.8061 -23.8061 -23.7590 -23.7590 -23.7588 -23.7588 -15.4052 -15.4052 -15.4042 -15.4042 -15.3213 -15.3213 -15.3208 -15.3208 -15.1113 -15.1113 -15.1090 -15.1090 -14.9489 -14.9489 -14.9473 -14.9473 2.2240 2.2240 2.2323 2.2323 2.2499 2.2499 2.2535 2.2535 2.6597 2.6597 2.6612 2.6612 2.7095 2.7095 2.7104 2.7104 2.7446 2.7446 2.7454 2.7454 5.3657 5.3657 5.3707 5.3707 10.2346 10.2346 10.4091 10.4091 10.9488 10.9488 11.2602 11.2602 12.0641 12.0641 12.3570 12.3570 12.4792 12.4792 12.5972 12.5972 14.2071 14.2071 14.2381 14.2381 14.6231 14.6231 14.8205 14.8205 15.2431 15.2431 15.4509 15.4509 16.6335 16.6335 16.9545 16.9545 17.6783 17.6783 18.2302 18.2302 19.0641 19.0641 19.2344 19.2344 20.3207 20.3207 20.5047 20.5047 20.7462 20.7462 21.2613 21.2613 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 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 ( 3762 PWs) bands (ev): -50.7943 -50.7943 -50.7943 -50.7943 -50.7844 -50.7844 -50.7843 -50.7843 -23.8068 -23.8068 -23.8064 -23.8064 -23.7781 -23.7781 -23.7776 -23.7776 -15.4251 -15.4251 -15.4235 -15.4235 -15.3413 -15.3413 -15.3407 -15.3407 -15.1301 -15.1301 -15.1274 -15.1274 -14.9706 -14.9706 -14.9682 -14.9682 2.2252 2.2252 2.2337 2.2337 2.2491 2.2491 2.2532 2.2532 2.6607 2.6607 2.6629 2.6629 2.7105 2.7105 2.7121 2.7121 2.7451 2.7451 2.7461 2.7461 5.4429 5.4429 5.4510 5.4510 10.4257 10.4257 10.6084 10.6084 11.2751 11.2751 11.7318 11.7318 11.8713 11.8713 12.4896 12.4896 12.6247 12.6247 12.7224 12.7224 13.6050 13.6050 14.2539 14.2539 14.3896 14.3896 14.8016 14.8016 14.9449 14.9449 15.4121 15.4121 16.3215 16.3215 17.4971 17.4971 17.8218 17.8218 18.6828 18.6828 19.0633 19.0633 19.5008 19.5008 19.8266 19.8266 20.2594 20.2594 20.4470 20.4470 20.9057 20.9057 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 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 0.0000 0.0000 k = 0.2000 0.5774 0.0762 ( 3773 PWs) bands (ev): -50.7943 -50.7943 -50.7943 -50.7943 -50.7843 -50.7843 -50.7843 -50.7843 -23.8068 -23.8068 -23.8064 -23.8064 -23.7781 -23.7781 -23.7779 -23.7779 -15.4249 -15.4249 -15.4239 -15.4239 -15.3412 -15.3412 -15.3407 -15.3407 -15.1300 -15.1300 -15.1277 -15.1277 -14.9703 -14.9703 -14.9687 -14.9687 2.2252 2.2252 2.2337 2.2337 2.2491 2.2491 2.2531 2.2531 2.6608 2.6608 2.6628 2.6628 2.7105 2.7105 2.7121 2.7121 2.7451 2.7451 2.7461 2.7461 5.4447 5.4447 5.4492 5.4492 10.4664 10.4664 10.5583 10.5583 11.3429 11.3429 11.5249 11.5249 12.1074 12.1074 12.3671 12.3671 12.6591 12.6591 12.7357 12.7357 13.7084 13.7084 14.0044 14.0044 14.4818 14.4818 14.6156 14.6156 15.2030 15.2030 15.4305 15.4305 16.4936 16.4936 17.0447 17.0447 18.0325 18.0325 18.3952 18.3952 19.3839 19.3839 19.5288 19.5288 20.0578 20.0578 20.2209 20.2209 20.3095 20.3095 21.2094 21.2094 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 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 ( 3768 PWs) bands (ev): -50.7913 -50.7913 -50.7913 -50.7913 -50.7851 -50.7851 -50.7851 -50.7851 -23.8061 -23.8061 -23.8057 -23.8057 -23.7854 -23.7854 -23.7852 -23.7852 -15.4282 -15.4282 -15.4265 -15.4265 -15.3152 -15.3152 -15.3149 -15.3149 -15.1505 -15.1505 -15.1478 -15.1478 -15.0091 -15.0091 -15.0065 -15.0065 2.2320 2.2320 2.2429 2.2429 2.2482 2.2482 2.2539 2.2539 2.6689 2.6689 2.6751 2.6751 2.7022 2.7022 2.7101 2.7101 2.7334 2.7334 2.7345 2.7345 5.4984 5.4984 5.5053 5.5053 10.8317 10.8317 10.9656 10.9656 10.9890 10.9890 11.4073 11.4073 12.0345 12.0345 12.5611 12.5611 12.6616 12.6616 12.7774 12.7774 13.9804 13.9804 14.4319 14.4319 14.5631 14.5631 14.7823 14.7823 15.3509 15.3509 15.4098 15.4098 15.6624 15.6624 17.1350 17.1350 17.3400 17.3400 18.4226 18.4226 18.6459 18.6459 19.3550 19.3550 19.4498 19.4498 20.0736 20.0736 20.2302 20.2302 20.7516 20.7516 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0004 0.0004 0.0000 0.0000 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 0.0762 ( 3773 PWs) bands (ev): -50.7913 -50.7913 -50.7913 -50.7913 -50.7851 -50.7851 -50.7851 -50.7851 -23.8061 -23.8061 -23.8058 -23.8058 -23.7854 -23.7854 -23.7852 -23.7852 -15.4278 -15.4278 -15.4269 -15.4269 -15.3152 -15.3152 -15.3149 -15.3149 -15.1506 -15.1506 -15.1479 -15.1479 -15.0088 -15.0088 -15.0069 -15.0069 2.2320 2.2320 2.2429 2.2429 2.2481 2.2481 2.2539 2.2539 2.6689 2.6689 2.6751 2.6751 2.7022 2.7022 2.7101 2.7101 2.7334 2.7334 2.7345 2.7345 5.4998 5.4998 5.5039 5.5039 10.8567 10.8567 10.9338 10.9338 11.0653 11.0653 11.2563 11.2563 12.2101 12.2101 12.5254 12.5254 12.6616 12.6616 12.7212 12.7212 14.0733 14.0733 14.2920 14.2920 14.5220 14.5220 14.7197 14.7197 15.3363 15.3363 15.4437 15.4437 16.0689 16.0689 16.7785 16.7785 17.4221 17.4221 17.8960 17.8960 19.2299 19.2299 19.4591 19.4591 19.6772 19.6772 19.8165 19.8165 20.1272 20.1272 21.0025 21.0025 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 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 17.2341 ev ! total energy = -929.60646980 Ry Harris-Foulkes estimate = -929.60646980 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -222.81497287 Ry hartree contribution = 176.31354770 Ry xc contribution = -260.08284618 Ry ewald contribution = -623.02206531 Ry smearing contrib. (-TS) = -0.00013314 Ry convergence has been achieved in 9 iterations Writing output data file Ta2GaC.save init_run : 2.52s CPU 2.92s WALL ( 1 calls) electrons : 65.92s CPU 67.63s WALL ( 1 calls) Called by init_run: wfcinit : 2.19s CPU 2.33s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 56.95s CPU 58.37s WALL ( 9 calls) sum_band : 7.96s CPU 8.04s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.00s CPU 1.03s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.15s WALL ( 532 calls) cegterg : 54.98s CPU 55.68s WALL ( 252 calls) Called by sum_band: sum_band:bec : 1.84s CPU 1.83s WALL ( 252 calls) addusdens : 0.56s CPU 0.56s WALL ( 9 calls) Called by *egterg: h_psi : 29.04s CPU 29.53s WALL ( 1069 calls) s_psi : 4.04s CPU 3.97s WALL ( 1069 calls) g_psi : 0.04s CPU 0.06s WALL ( 789 calls) cdiaghg : 18.12s CPU 18.30s WALL ( 1041 calls) cegterg:over : 2.21s CPU 2.25s WALL ( 789 calls) cegterg:upda : 1.52s CPU 1.59s WALL ( 789 calls) cegterg:last : 0.62s CPU 0.61s WALL ( 252 calls) cdiaghg:chol : 1.10s CPU 1.10s WALL ( 1041 calls) cdiaghg:inve : 0.84s CPU 0.82s WALL ( 1041 calls) cdiaghg:para : 1.45s CPU 1.46s WALL ( 2082 calls) Called by h_psi: h_psi:vloc : 22.21s CPU 22.55s WALL ( 1069 calls) h_psi:vnl : 6.74s CPU 6.88s WALL ( 1069 calls) add_vuspsi : 3.70s CPU 3.76s WALL ( 1069 calls) General routines calbec : 4.15s CPU 4.25s WALL ( 1321 calls) fft : 0.09s CPU 0.09s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 24.35s CPU 24.72s WALL ( 342584 calls) interpolate : 0.03s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 9.21s CPU 9.18s WALL ( 342954 calls) PWSCF : 1m12.83s CPU 1m16.97s WALL This run was terminated on: 16:56:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=