Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:35:33 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 20 20 5 2066 2054 305 Max 21 21 6 2097 2089 330 Sum 745 745 211 75007 74707 11547 bravais-lattice index = 14 lattice parameter (alat) = 5.8090 a.u. unit-cell volume = 771.7678 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 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)= 5.809018 celldm(2)= 1.000000 celldm(3)= 4.546194 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 4.546194 ) 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 0.219964 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Ti 12.00 47.86700 Ti( 1.00) N 5.00 14.00670 N( 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 ) ( -2.2730969 ) 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 ) ( 2.2730969 ) 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 ) ( -2.2730969 ) 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 ) ( -2.2730969 ) 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 ) ( 2.2730969 ) 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 ) ( 2.2730969 ) 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 ) ( 2.2730969 ) 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 ) ( -2.2730969 ) 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 ) ( 2.2730969 ) 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 ) ( 2.2730969 ) 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 ) ( -2.2730969 ) 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 ) ( -2.2730969 ) 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 0.0733214), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0733214), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0733214), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0733214), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0733214), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0733214), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0733214), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0733214), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0733214), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0733214), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0733214), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0733214), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0733214), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0733214), 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: 75007 G-vectors FFT dimensions: ( 36, 36, 160) Smooth grid: 74707 G-vectors FFT dimensions: ( 36, 36, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 546, 100) NL pseudopotentials 0.97 Mb ( 273, 232) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2093) G-vector shells 0.01 Mb ( 1002) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.33 Mb ( 546, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.71 Mb ( 232, 2, 100) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 83.54638, renormalised to 84.00000 Starting wfc are 52 randomized atomic wfcs + 48 random wfc total cpu time spent up to now is 4.4 secs per-process dynamical memory: 50.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.6 total cpu time spent up to now is 30.5 secs total energy = -782.12366950 Ry Harris-Foulkes estimate = -783.77587428 Ry estimated scf accuracy < 1.99250550 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 6.1 total cpu time spent up to now is 48.4 secs total energy = -781.15486438 Ry Harris-Foulkes estimate = -785.61654692 Ry estimated scf accuracy < 13.93713225 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 4.3 total cpu time spent up to now is 61.3 secs total energy = -783.33155236 Ry Harris-Foulkes estimate = -783.47104119 Ry estimated scf accuracy < 0.42908240 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 3.2 total cpu time spent up to now is 70.8 secs total energy = -783.39274496 Ry Harris-Foulkes estimate = -783.40441325 Ry estimated scf accuracy < 0.03363430 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-05, avg # of iterations = 9.0 total cpu time spent up to now is 85.1 secs total energy = -783.39504021 Ry Harris-Foulkes estimate = -783.39844513 Ry estimated scf accuracy < 0.00830999 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-06, avg # of iterations = 5.8 total cpu time spent up to now is 97.8 secs total energy = -783.39702356 Ry Harris-Foulkes estimate = -783.39742218 Ry estimated scf accuracy < 0.00119839 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.43E-06, avg # of iterations = 4.4 total cpu time spent up to now is 108.3 secs total energy = -783.39717249 Ry Harris-Foulkes estimate = -783.39718725 Ry estimated scf accuracy < 0.00004161 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-08, avg # of iterations = 5.2 total cpu time spent up to now is 121.4 secs total energy = -783.39719427 Ry Harris-Foulkes estimate = -783.39719655 Ry estimated scf accuracy < 0.00000521 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-09, avg # of iterations = 3.9 total cpu time spent up to now is 132.4 secs total energy = -783.39719552 Ry Harris-Foulkes estimate = -783.39719558 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 4.1 total cpu time spent up to now is 143.5 secs total energy = -783.39719554 Ry Harris-Foulkes estimate = -783.39719557 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.9 total cpu time spent up to now is 153.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9297 PWs) bands (ev): -42.4335 -42.4335 -42.4334 -42.4334 -42.3793 -42.3793 -42.3792 -42.3792 -19.1363 -19.1363 -19.1345 -19.1345 -18.9528 -18.9528 -18.9516 -18.9516 -18.5038 -18.5038 -18.5026 -18.5026 -18.3161 -18.3161 -18.3140 -18.3140 -18.2964 -18.2964 -18.2964 -18.2964 -18.2599 -18.2599 -18.2598 -18.2598 -0.8260 -0.8260 -0.8029 -0.8029 -0.2766 -0.2766 -0.2765 -0.2765 -0.1815 -0.1815 -0.1726 -0.1726 0.5096 0.5096 0.5097 0.5097 0.6788 0.6788 0.6814 0.6814 0.8430 0.8430 0.8431 0.8431 5.4107 5.4107 5.6549 5.6549 8.1998 8.1998 9.0300 9.0300 10.6487 10.6487 10.6553 10.6553 10.6613 10.6613 10.6679 10.6679 11.1633 11.1633 12.3846 12.3846 14.3075 14.3075 14.6838 14.6838 15.1058 15.1058 15.1175 15.1175 15.1324 15.1324 15.1422 15.1422 15.9839 15.9839 15.9989 15.9989 16.0614 16.0614 16.0722 16.0722 16.5844 16.5845 16.5907 16.5908 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0733 ( 9333 PWs) bands (ev): -42.4335 -42.4335 -42.4334 -42.4334 -42.3793 -42.3793 -42.3792 -42.3792 -19.1359 -19.1359 -19.1349 -19.1349 -18.9525 -18.9525 -18.9519 -18.9519 -18.5035 -18.5035 -18.5029 -18.5029 -18.3156 -18.3156 -18.3145 -18.3145 -18.2964 -18.2964 -18.2964 -18.2964 -18.2598 -18.2598 -18.2598 -18.2598 -0.8203 -0.8203 -0.8088 -0.8088 -0.2766 -0.2766 -0.2765 -0.2765 -0.1792 -0.1792 -0.1748 -0.1748 0.5096 0.5096 0.5096 0.5096 0.6794 0.6794 0.6807 0.6807 0.8430 0.8430 0.8431 0.8431 5.4656 5.4656 5.5868 5.5868 8.3810 8.3810 8.7844 8.7844 10.6518 10.6518 10.6581 10.6581 10.6584 10.6584 10.6648 10.6648 11.4821 11.4821 12.0727 12.0727 14.4408 14.4408 14.6194 14.6194 15.1090 15.1090 15.1149 15.1149 15.1351 15.1351 15.1400 15.1400 16.0023 16.0023 16.0163 16.0163 16.0410 16.0410 16.0529 16.0529 16.5868 16.5886 16.5916 16.5931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9361 PWs) bands (ev): -42.4280 -42.4280 -42.4279 -42.4279 -42.3762 -42.3762 -42.3761 -42.3761 -19.1368 -19.1368 -19.1352 -19.1352 -18.9670 -18.9670 -18.9659 -18.9659 -18.5113 -18.5113 -18.5101 -18.5101 -18.3366 -18.3366 -18.3351 -18.3351 -18.3055 -18.3055 -18.3051 -18.3051 -18.2778 -18.2778 -18.2777 -18.2777 -0.7512 -0.7512 -0.7344 -0.7344 -0.2667 -0.2667 -0.2663 -0.2663 -0.1631 -0.1631 -0.1567 -0.1567 0.5271 0.5271 0.5272 0.5272 0.6809 0.6809 0.6823 0.6823 0.8239 0.8239 0.8251 0.8251 5.6238 5.6238 5.8318 5.8318 8.4037 8.4037 9.1617 9.1617 10.1825 10.1825 10.4237 10.4237 10.6502 10.6502 10.6606 10.6606 11.6216 11.6216 12.4132 12.4132 14.3805 14.3805 14.7230 14.7230 14.7686 14.7686 14.8408 14.8408 15.2507 15.2507 15.2648 15.2648 15.6067 15.6067 15.8460 15.8460 15.8995 15.8995 16.0059 16.0059 16.5508 16.5508 16.5536 16.5536 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 0.9984 0.9984 0.9563 0.9563 0.0979 0.0979 0.0000 0.0000 0.0000 0.0000 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 0.0733 ( 9345 PWs) bands (ev): -42.4280 -42.4280 -42.4279 -42.4279 -42.3762 -42.3762 -42.3761 -42.3761 -19.1364 -19.1364 -19.1356 -19.1356 -18.9667 -18.9667 -18.9662 -18.9662 -18.5110 -18.5110 -18.5104 -18.5104 -18.3363 -18.3363 -18.3355 -18.3355 -18.3054 -18.3054 -18.3052 -18.3052 -18.2777 -18.2777 -18.2777 -18.2777 -0.7471 -0.7471 -0.7387 -0.7387 -0.2666 -0.2666 -0.2664 -0.2664 -0.1614 -0.1614 -0.1582 -0.1582 0.5271 0.5271 0.5272 0.5272 0.6813 0.6813 0.6820 0.6820 0.8242 0.8242 0.8248 0.8248 5.6712 5.6712 5.7747 5.7747 8.5638 8.5638 8.9285 8.9285 10.2876 10.2876 10.3934 10.3934 10.6528 10.6528 10.6580 10.6580 11.8037 11.8037 12.1960 12.1960 14.4940 14.4940 14.6667 14.6667 14.7773 14.7773 14.8059 14.8059 15.2539 15.2539 15.2610 15.2610 15.6696 15.6696 15.7878 15.7878 15.9257 15.9257 15.9789 15.9789 16.5511 16.5511 16.5525 16.5525 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 1.0000 1.0000 1.0000 1.0000 0.9203 0.9203 0.5856 0.5856 0.0000 0.0000 0.0000 0.0000 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 ( 9328 PWs) bands (ev): -42.4134 -42.4134 -42.4133 -42.4133 -42.3684 -42.3684 -42.3683 -42.3683 -19.1414 -19.1414 -19.1404 -19.1404 -19.0081 -19.0081 -19.0074 -19.0074 -18.5298 -18.5298 -18.5288 -18.5288 -18.3906 -18.3906 -18.3896 -18.3896 -18.3442 -18.3442 -18.3439 -18.3439 -18.3014 -18.3014 -18.3009 -18.3009 -0.5608 -0.5608 -0.5568 -0.5568 -0.2621 -0.2621 -0.2612 -0.2612 -0.1267 -0.1267 -0.1205 -0.1205 0.5717 0.5717 0.5719 0.5719 0.6941 0.6941 0.6976 0.6976 0.7953 0.7953 0.7972 0.7972 6.2652 6.2652 6.3908 6.3908 8.9209 8.9209 9.4937 9.4937 9.5689 9.5689 9.9118 9.9118 10.6267 10.6267 10.6336 10.6336 12.1128 12.1128 12.5917 12.5917 14.0249 14.0249 14.1063 14.1063 14.5643 14.5643 15.0741 15.0741 15.1120 15.1120 15.5295 15.5295 15.5928 15.5928 15.7300 15.7300 16.0032 16.0032 16.1276 16.1276 16.4534 16.4534 16.5669 16.5670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0733 ( 9328 PWs) bands (ev): -42.4134 -42.4134 -42.4134 -42.4134 -42.3684 -42.3684 -42.3683 -42.3683 -19.1411 -19.1411 -19.1407 -19.1407 -19.0079 -19.0079 -19.0076 -19.0076 -18.5295 -18.5295 -18.5290 -18.5290 -18.3904 -18.3904 -18.3899 -18.3899 -18.3441 -18.3441 -18.3440 -18.3440 -18.3013 -18.3013 -18.3010 -18.3010 -0.5598 -0.5598 -0.5578 -0.5578 -0.2619 -0.2619 -0.2614 -0.2614 -0.1252 -0.1252 -0.1221 -0.1221 0.5718 0.5718 0.5718 0.5718 0.6950 0.6950 0.6967 0.6967 0.7958 0.7958 0.7967 0.7967 6.2949 6.2949 6.3576 6.3576 9.0210 9.0210 9.2623 9.2623 9.7401 9.7401 9.8666 9.8666 10.6284 10.6284 10.6319 10.6319 12.2297 12.2297 12.4676 12.4676 14.0494 14.0494 14.0889 14.0889 14.6386 14.6386 14.8300 14.8300 15.3833 15.3833 15.5437 15.5437 15.5750 15.5750 15.6300 15.6300 16.0342 16.0342 16.0960 16.0960 16.4840 16.4840 16.5399 16.5400 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 0.1938 0.1938 0.0000 0.0000 0.0000 0.0000 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 ( 9300 PWs) bands (ev): -42.3944 -42.3944 -42.3944 -42.3944 -42.3596 -42.3596 -42.3595 -42.3595 -19.1539 -19.1539 -19.1534 -19.1534 -19.0683 -19.0683 -19.0678 -19.0678 -18.5492 -18.5492 -18.5486 -18.5486 -18.4565 -18.4565 -18.4560 -18.4560 -18.3902 -18.3902 -18.3896 -18.3896 -18.3173 -18.3173 -18.3168 -18.3168 -0.3523 -0.3523 -0.3312 -0.3312 -0.2850 -0.2850 -0.2809 -0.2809 -0.1169 -0.1169 -0.0940 -0.0940 0.6059 0.6059 0.6067 0.6067 0.7074 0.7074 0.7135 0.7135 0.8395 0.8395 0.8402 0.8402 7.2565 7.2565 7.4309 7.4309 8.9539 8.9539 9.4318 9.4318 9.6139 9.6139 9.8549 9.8549 10.5643 10.5643 10.5717 10.5717 12.4332 12.4332 12.9678 12.9678 13.4458 13.4458 13.5798 13.5798 14.2918 14.2918 14.4695 14.4695 15.5860 15.5860 15.7745 15.7745 15.8213 15.8213 15.9910 15.9910 16.3250 16.3250 16.5205 16.5205 16.5879 16.5879 16.6092 16.6092 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 k = 0.0000 0.3464 0.0733 ( 9316 PWs) bands (ev): -42.3944 -42.3944 -42.3944 -42.3944 -42.3596 -42.3596 -42.3595 -42.3595 -19.1538 -19.1538 -19.1535 -19.1535 -19.0682 -19.0682 -19.0680 -19.0680 -18.5491 -18.5491 -18.5488 -18.5488 -18.4564 -18.4564 -18.4561 -18.4561 -18.3900 -18.3900 -18.3898 -18.3898 -18.3172 -18.3172 -18.3169 -18.3169 -0.3474 -0.3474 -0.3369 -0.3369 -0.2839 -0.2839 -0.2819 -0.2819 -0.1108 -0.1108 -0.0994 -0.0994 0.6061 0.6061 0.6065 0.6065 0.7089 0.7089 0.7119 0.7119 0.8397 0.8397 0.8401 0.8401 7.2951 7.2951 7.3815 7.3815 9.0597 9.0597 9.2832 9.2832 9.7029 9.7029 9.8075 9.8075 10.5662 10.5662 10.5698 10.5698 12.5598 12.5598 12.8207 12.8207 13.4977 13.4977 13.5589 13.5589 14.3293 14.3293 14.4170 14.4170 15.6353 15.6353 15.7291 15.7291 15.8569 15.8569 15.9414 15.9414 16.3851 16.3851 16.5141 16.5141 16.5443 16.5444 16.5857 16.5857 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 k = 0.0000 0.4619-0.0000 ( 9316 PWs) bands (ev): -42.3775 -42.3775 -42.3775 -42.3775 -42.3539 -42.3539 -42.3539 -42.3539 -19.1671 -19.1671 -19.1668 -19.1668 -19.1275 -19.1275 -19.1270 -19.1270 -18.5586 -18.5586 -18.5582 -18.5582 -18.5118 -18.5118 -18.5115 -18.5115 -18.4157 -18.4157 -18.4150 -18.4150 -18.3301 -18.3301 -18.3298 -18.3298 -0.3190 -0.3190 -0.3184 -0.3184 -0.2004 -0.2004 -0.1567 -0.1567 -0.1292 -0.1292 -0.0812 -0.0812 0.5941 0.5941 0.5955 0.5955 0.7493 0.7493 0.7531 0.7531 0.9232 0.9232 0.9242 0.9242 8.2023 8.2023 8.6185 8.6185 8.9765 8.9765 9.4955 9.4955 9.9584 9.9584 10.0988 10.0988 10.4920 10.4920 10.5032 10.5032 12.8048 12.8048 12.9012 12.9012 12.9991 12.9991 13.2683 13.2683 13.3126 13.3126 13.3406 13.3406 15.9715 15.9715 16.1286 16.1286 16.1512 16.1512 16.2682 16.2682 16.4272 16.4272 16.4896 16.4896 16.7800 16.7800 16.9457 16.9457 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 k = 0.0000 0.4619 0.0733 ( 9336 PWs) bands (ev): -42.3775 -42.3775 -42.3775 -42.3775 -42.3539 -42.3539 -42.3539 -42.3539 -19.1670 -19.1670 -19.1669 -19.1669 -19.1273 -19.1273 -19.1271 -19.1271 -18.5585 -18.5585 -18.5583 -18.5583 -18.5117 -18.5117 -18.5116 -18.5116 -18.4155 -18.4155 -18.4152 -18.4152 -18.3300 -18.3300 -18.3299 -18.3299 -0.3189 -0.3189 -0.3186 -0.3186 -0.1934 -0.1934 -0.1745 -0.1745 -0.1104 -0.1104 -0.0893 -0.0893 0.5944 0.5944 0.5951 0.5951 0.7502 0.7502 0.7521 0.7521 0.9235 0.9235 0.9239 0.9239 8.2696 8.2696 8.4527 8.4527 9.1699 9.1699 9.4046 9.4046 9.9892 9.9892 10.0581 10.0581 10.4948 10.4948 10.5004 10.5004 12.8185 12.8185 12.8642 12.8642 13.0817 13.0817 13.2102 13.2102 13.3239 13.3239 13.3356 13.3356 16.0077 16.0077 16.0855 16.0855 16.2042 16.2042 16.3072 16.3072 16.3367 16.3367 16.4113 16.4113 16.8407 16.8407 16.9165 16.9165 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 k = 0.0000-0.5774 0.0000 ( 9358 PWs) bands (ev): -42.3702 -42.3702 -42.3702 -42.3702 -42.3526 -42.3526 -42.3526 -42.3526 -19.1630 -19.1630 -19.1627 -19.1627 -19.1624 -19.1624 -19.1617 -19.1617 -18.5555 -18.5555 -18.5551 -18.5551 -18.5385 -18.5385 -18.5381 -18.5381 -18.4225 -18.4225 -18.4219 -18.4219 -18.3355 -18.3355 -18.3352 -18.3352 -0.3335 -0.3335 -0.3333 -0.3333 -0.1669 -0.1669 -0.1432 -0.1432 -0.0886 -0.0886 -0.0603 -0.0603 0.5835 0.5835 0.5849 0.5849 0.7721 0.7721 0.7767 0.7767 0.9612 0.9612 0.9623 0.9623 8.3780 8.3780 8.4992 8.4992 9.9858 9.9858 10.0430 10.0430 10.4600 10.4600 10.4736 10.4736 10.7090 10.7090 10.7168 10.7168 11.1345 11.1345 11.5889 11.5889 12.9190 12.9190 13.0405 13.0405 13.4069 13.4069 13.4216 13.4216 16.1875 16.1875 16.2888 16.2888 16.2942 16.2942 16.2951 16.2951 16.4018 16.4018 16.6516 16.6516 16.8147 16.8147 16.9511 16.9512 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 k = 0.0000-0.5774 0.0733 ( 9342 PWs) bands (ev): -42.3702 -42.3702 -42.3702 -42.3702 -42.3526 -42.3526 -42.3526 -42.3526 -19.1630 -19.1630 -19.1628 -19.1628 -19.1622 -19.1622 -19.1619 -19.1619 -18.5554 -18.5554 -18.5552 -18.5552 -18.5384 -18.5384 -18.5382 -18.5382 -18.4223 -18.4223 -18.4220 -18.4220 -18.3354 -18.3354 -18.3353 -18.3353 -0.3334 -0.3334 -0.3333 -0.3333 -0.1623 -0.1623 -0.1509 -0.1509 -0.0798 -0.0798 -0.0661 -0.0661 0.5839 0.5839 0.5846 0.5846 0.7733 0.7733 0.7755 0.7755 0.9614 0.9614 0.9620 0.9620 8.4069 8.4069 8.4674 8.4674 9.9967 9.9967 10.0246 10.0246 10.4633 10.4633 10.4701 10.4701 10.7110 10.7110 10.7148 10.7148 11.2465 11.2465 11.4717 11.4717 12.9551 12.9551 13.0149 13.0149 13.4109 13.4109 13.4183 13.4183 16.2477 16.2477 16.2900 16.2900 16.2927 16.2927 16.3533 16.3533 16.3605 16.3606 16.5203 16.5203 16.8845 16.8845 16.9366 16.9366 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 k = 0.1000 0.1732-0.0000 ( 9337 PWs) bands (ev): -42.4180 -42.4180 -42.4179 -42.4179 -42.3707 -42.3707 -42.3707 -42.3707 -19.1394 -19.1394 -19.1382 -19.1382 -18.9945 -18.9945 -18.9936 -18.9936 -18.5239 -18.5239 -18.5228 -18.5228 -18.3748 -18.3748 -18.3738 -18.3738 -18.3286 -18.3286 -18.3283 -18.3283 -18.2989 -18.2989 -18.2984 -18.2984 -0.6181 -0.6181 -0.6120 -0.6120 -0.2576 -0.2576 -0.2522 -0.2522 -0.1390 -0.1390 -0.1335 -0.1335 0.5487 0.5487 0.5543 0.5543 0.6980 0.6980 0.7001 0.7001 0.7950 0.7950 0.7985 0.7985 6.0540 6.0540 6.1989 6.1989 8.7723 8.7723 9.3942 9.3942 9.7407 9.7407 10.0742 10.0742 10.5915 10.5915 10.6176 10.6176 12.0536 12.0536 12.5071 12.5071 14.2766 14.2766 14.3414 14.3414 14.4706 14.4706 14.8983 14.8983 15.2774 15.2774 15.4084 15.4084 15.4743 15.4743 15.7641 15.7641 15.8703 15.8703 15.9682 15.9682 16.6256 16.6256 16.6814 16.6814 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 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 0.0733 ( 9322 PWs) bands (ev): -42.4180 -42.4180 -42.4179 -42.4179 -42.3707 -42.3707 -42.3707 -42.3707 -19.1391 -19.1391 -19.1385 -19.1385 -18.9943 -18.9943 -18.9939 -18.9939 -18.5236 -18.5236 -18.5231 -18.5231 -18.3746 -18.3746 -18.3740 -18.3740 -18.3286 -18.3286 -18.3283 -18.3283 -18.2988 -18.2988 -18.2985 -18.2985 -0.6166 -0.6166 -0.6135 -0.6135 -0.2576 -0.2576 -0.2522 -0.2522 -0.1390 -0.1390 -0.1336 -0.1336 0.5487 0.5487 0.5543 0.5543 0.6980 0.6980 0.7001 0.7001 0.7953 0.7953 0.7981 0.7981 6.0880 6.0880 6.1603 6.1603 8.8903 8.8903 9.1740 9.1740 9.8898 9.8898 10.0294 10.0294 10.5973 10.5973 10.6103 10.6103 12.1611 12.1611 12.3866 12.3866 14.2876 14.2876 14.3156 14.3156 14.5803 14.5803 14.7826 14.7826 15.3000 15.3000 15.3507 15.3507 15.6357 15.6357 15.7803 15.7803 15.8443 15.8443 15.8745 15.8745 16.6399 16.6400 16.6678 16.6678 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 0.8867 0.8867 0.0000 0.0000 0.0000 0.0000 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 ( 9326 PWs) bands (ev): -42.4011 -42.4011 -42.4011 -42.4011 -42.3625 -42.3625 -42.3624 -42.3624 -19.1481 -19.1481 -19.1475 -19.1475 -19.0445 -19.0445 -19.0439 -19.0439 -18.5412 -18.5412 -18.5405 -18.5405 -18.4352 -18.4352 -18.4345 -18.4345 -18.3734 -18.3734 -18.3728 -18.3728 -18.3180 -18.3180 -18.3174 -18.3174 -0.4209 -0.4209 -0.4080 -0.4080 -0.2561 -0.2561 -0.2482 -0.2482 -0.1223 -0.1223 -0.1075 -0.1075 0.5662 0.5662 0.5766 0.5766 0.7304 0.7304 0.7359 0.7359 0.7942 0.7942 0.7970 0.7970 6.9058 6.9058 6.9804 6.9804 9.1975 9.1975 9.4079 9.4079 9.6145 9.6145 9.7388 9.7388 10.4533 10.4533 10.5341 10.5341 12.4534 12.4534 12.7794 12.7794 13.7230 13.7230 13.9127 13.9127 14.4850 14.4850 14.7887 14.7887 15.0300 15.0300 15.4803 15.4803 15.5109 15.5109 16.1537 16.1537 16.1799 16.1799 16.3057 16.3057 16.4669 16.4669 16.6762 16.6762 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 0.8330 0.8330 0.0000 0.0000 0.0000 0.0000 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 0.0733 ( 9331 PWs) bands (ev): -42.4011 -42.4011 -42.4011 -42.4011 -42.3624 -42.3624 -42.3624 -42.3624 -19.1479 -19.1479 -19.1476 -19.1476 -19.0444 -19.0444 -19.0441 -19.0441 -18.5410 -18.5410 -18.5406 -18.5406 -18.4350 -18.4350 -18.4347 -18.4347 -18.3733 -18.3733 -18.3729 -18.3729 -18.3178 -18.3178 -18.3175 -18.3175 -0.4181 -0.4181 -0.4111 -0.4111 -0.2562 -0.2562 -0.2481 -0.2481 -0.1201 -0.1201 -0.1095 -0.1095 0.5663 0.5663 0.5765 0.5765 0.7307 0.7307 0.7356 0.7356 0.7942 0.7942 0.7969 0.7969 6.9237 6.9237 6.9610 6.9610 9.2442 9.2442 9.3461 9.3461 9.6546 9.6546 9.7133 9.7133 10.4718 10.4718 10.5119 10.5119 12.5342 12.5342 12.6964 12.6964 13.7653 13.7653 13.8575 13.8575 14.5577 14.5577 14.7055 14.7055 15.1062 15.1062 15.2866 15.2866 15.7497 15.7497 16.0098 16.0098 16.2322 16.2322 16.2778 16.2778 16.5226 16.5226 16.6252 16.6252 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 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 ( 9322 PWs) bands (ev): -42.3830 -42.3830 -42.3830 -42.3830 -42.3554 -42.3554 -42.3554 -42.3554 -19.1616 -19.1616 -19.1613 -19.1613 -19.1026 -19.1026 -19.1022 -19.1022 -18.5545 -18.5545 -18.5541 -18.5541 -18.4934 -18.4934 -18.4931 -18.4931 -18.4110 -18.4110 -18.4103 -18.4103 -18.3346 -18.3346 -18.3342 -18.3342 -0.2797 -0.2797 -0.2755 -0.2755 -0.2338 -0.2338 -0.2040 -0.2040 -0.1255 -0.1255 -0.0911 -0.0911 0.5829 0.5829 0.5884 0.5884 0.7324 0.7324 0.7355 0.7355 0.8709 0.8709 0.8714 0.8714 7.9661 7.9661 8.2825 8.2825 8.8347 8.8347 9.3666 9.3666 9.8658 9.8658 10.0081 10.0081 10.3395 10.3395 10.4429 10.4429 12.7461 12.7461 13.1450 13.1450 13.3072 13.3072 13.6342 13.6342 13.8027 13.8027 14.0362 14.0362 15.2786 15.2786 15.5423 15.5423 15.8888 15.8888 16.2637 16.2637 16.2799 16.2799 16.6703 16.6703 16.6825 16.6826 16.9736 16.9742 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 k = 0.1000 0.4041 0.0733 ( 9308 PWs) bands (ev): -42.3830 -42.3830 -42.3830 -42.3830 -42.3554 -42.3554 -42.3554 -42.3554 -19.1615 -19.1615 -19.1613 -19.1613 -19.1026 -19.1026 -19.1023 -19.1023 -18.5544 -18.5544 -18.5542 -18.5542 -18.4934 -18.4934 -18.4931 -18.4931 -18.4109 -18.4109 -18.4104 -18.4104 -18.3345 -18.3345 -18.3343 -18.3343 -0.2800 -0.2800 -0.2747 -0.2747 -0.2297 -0.2297 -0.2119 -0.2119 -0.1170 -0.1170 -0.0963 -0.0963 0.5830 0.5830 0.5884 0.5884 0.7331 0.7331 0.7348 0.7348 0.8711 0.8711 0.8714 0.8714 8.0227 8.0227 8.1700 8.1700 8.9918 8.9918 9.2434 9.2434 9.9125 9.9125 9.9800 9.9800 10.3642 10.3642 10.4154 10.4154 12.8285 12.8285 13.0098 13.0098 13.4203 13.4203 13.5634 13.5634 13.8629 13.8629 13.9762 13.9762 15.3496 15.3496 15.4918 15.4918 15.9323 15.9323 16.1206 16.1206 16.3990 16.3990 16.5520 16.5520 16.7978 16.7979 16.9129 16.9129 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 k = 0.1000 0.5196-0.0000 ( 9330 PWs) bands (ev): -42.3702 -42.3702 -42.3702 -42.3702 -42.3526 -42.3526 -42.3526 -42.3526 -19.1676 -19.1676 -19.1673 -19.1673 -19.1472 -19.1472 -19.1467 -19.1467 -18.5591 -18.5591 -18.5588 -18.5588 -18.5312 -18.5312 -18.5310 -18.5310 -18.4276 -18.4276 -18.4270 -18.4270 -18.3458 -18.3458 -18.3456 -18.3456 -0.2975 -0.2975 -0.2913 -0.2913 -0.1607 -0.1607 -0.1401 -0.1401 -0.0857 -0.0857 -0.0615 -0.0615 0.5819 0.5819 0.5829 0.5829 0.7598 0.7598 0.7634 0.7634 0.9200 0.9200 0.9223 0.9223 8.4720 8.4720 8.6209 8.6209 9.8678 9.8678 10.0164 10.0164 10.0557 10.0557 10.2567 10.2567 10.2824 10.2824 10.5316 10.5316 12.1088 12.1088 12.2916 12.2916 13.0270 13.0270 13.2658 13.2658 13.3851 13.3851 13.5489 13.5489 15.5146 15.5146 15.6687 15.6687 16.1560 16.1560 16.2873 16.2873 16.4642 16.4642 16.8465 16.8465 16.9408 16.9408 17.1350 17.1351 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 k = 0.1000 0.5196 0.0733 ( 9323 PWs) bands (ev): -42.3702 -42.3702 -42.3702 -42.3702 -42.3526 -42.3526 -42.3526 -42.3526 -19.1675 -19.1675 -19.1674 -19.1674 -19.1471 -19.1471 -19.1468 -19.1468 -18.5590 -18.5590 -18.5589 -18.5589 -18.5312 -18.5312 -18.5311 -18.5311 -18.4275 -18.4275 -18.4271 -18.4271 -18.3458 -18.3458 -18.3456 -18.3456 -0.2975 -0.2975 -0.2913 -0.2913 -0.1575 -0.1575 -0.1453 -0.1453 -0.0799 -0.0799 -0.0653 -0.0653 0.5820 0.5820 0.5828 0.5828 0.7603 0.7603 0.7629 0.7629 0.9200 0.9200 0.9223 0.9223 8.5060 8.5060 8.5801 8.5801 9.8951 9.8951 9.9562 9.9562 10.1213 10.1213 10.1945 10.1945 10.3696 10.3696 10.4809 10.4809 12.1470 12.1470 12.2368 12.2368 13.0837 13.0837 13.1938 13.1938 13.4448 13.4448 13.5197 13.5197 15.5532 15.5532 15.6376 15.6376 16.1530 16.1530 16.2156 16.2156 16.5764 16.5764 16.7458 16.7458 17.0029 17.0029 17.0873 17.0873 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 k = 0.2000 0.3464-0.0000 ( 9330 PWs) bands (ev): -42.3851 -42.3851 -42.3850 -42.3850 -42.3560 -42.3560 -42.3560 -42.3560 -19.1582 -19.1582 -19.1580 -19.1580 -19.0911 -19.0911 -19.0907 -19.0907 -18.5502 -18.5502 -18.5498 -18.5498 -18.4879 -18.4879 -18.4875 -18.4875 -18.4076 -18.4076 -18.4068 -18.4068 -18.3429 -18.3429 -18.3425 -18.3425 -0.2643 -0.2643 -0.2498 -0.2498 -0.2133 -0.2133 -0.2124 -0.2124 -0.1294 -0.1294 -0.1017 -0.1017 0.5553 0.5553 0.5668 0.5668 0.7355 0.7355 0.7403 0.7403 0.8372 0.8372 0.8375 0.8375 7.9205 7.9205 7.9905 7.9905 9.0320 9.0320 9.4105 9.4105 9.7995 9.7995 9.9603 9.9603 10.1417 10.1417 10.3802 10.3802 12.8966 12.8966 12.9271 12.9271 13.5168 13.5168 14.1353 14.1353 14.2208 14.2208 14.4764 14.4764 14.5422 14.5422 15.2569 15.2569 15.7690 15.7690 16.0334 16.0334 16.2196 16.2196 16.5148 16.5148 16.7590 16.7590 16.8516 16.8516 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 k = 0.2000 0.3464 0.0733 ( 9320 PWs) bands (ev): -42.3851 -42.3851 -42.3850 -42.3850 -42.3560 -42.3560 -42.3560 -42.3560 -19.1582 -19.1582 -19.1581 -19.1581 -19.0910 -19.0910 -19.0907 -19.0907 -18.5502 -18.5502 -18.5499 -18.5499 -18.4879 -18.4879 -18.4875 -18.4875 -18.4076 -18.4076 -18.4069 -18.4069 -18.3429 -18.3429 -18.3425 -18.3425 -0.2610 -0.2610 -0.2511 -0.2511 -0.2232 -0.2232 -0.2054 -0.2054 -0.1271 -0.1271 -0.1030 -0.1030 0.5554 0.5554 0.5667 0.5667 0.7356 0.7356 0.7402 0.7402 0.8373 0.8373 0.8374 0.8374 7.9362 7.9362 7.9711 7.9711 9.1053 9.1053 9.2819 9.2819 9.8853 9.8853 9.9482 9.9482 10.1899 10.1899 10.3141 10.3141 12.9036 12.9036 12.9192 12.9192 13.6253 13.6253 13.9085 13.9085 14.2372 14.2372 14.4190 14.4190 14.7935 14.7935 15.1540 15.1540 15.7881 15.7881 16.0546 16.0546 16.2562 16.2562 16.4840 16.4840 16.7502 16.7502 16.7758 16.7758 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 0.7780 0.7780 0.0000 0.0000 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 ( 9310 PWs) bands (ev): -42.3703 -42.3703 -42.3703 -42.3703 -42.3525 -42.3525 -42.3525 -42.3525 -19.1658 -19.1658 -19.1657 -19.1657 -19.1315 -19.1315 -19.1311 -19.1311 -18.5628 -18.5628 -18.5624 -18.5624 -18.5217 -18.5217 -18.5215 -18.5215 -18.4340 -18.4340 -18.4332 -18.4332 -18.3651 -18.3651 -18.3648 -18.3648 -0.2281 -0.2281 -0.2160 -0.2160 -0.1512 -0.1512 -0.1354 -0.1354 -0.0831 -0.0831 -0.0638 -0.0638 0.5738 0.5738 0.5800 0.5800 0.7322 0.7322 0.7339 0.7339 0.8567 0.8567 0.8601 0.8601 8.7019 8.7019 8.8924 8.8924 9.3204 9.3204 9.8414 9.8414 9.9143 9.9143 10.0297 10.0297 10.0763 10.0763 10.4502 10.4502 13.0995 13.0995 13.1445 13.1445 13.2154 13.2154 13.2956 13.2956 13.9048 13.9048 14.0780 14.0780 14.8305 14.8305 14.9821 14.9821 15.7207 15.7207 16.0316 16.0316 16.1632 16.1632 16.6604 16.6604 16.9886 16.9886 17.0589 17.0589 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 0.1880 0.1880 0.0000 0.0000 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 0.0733 ( 9309 PWs) bands (ev): -42.3703 -42.3703 -42.3703 -42.3703 -42.3525 -42.3525 -42.3525 -42.3525 -19.1658 -19.1658 -19.1657 -19.1657 -19.1315 -19.1315 -19.1311 -19.1311 -18.5627 -18.5627 -18.5625 -18.5625 -18.5217 -18.5217 -18.5215 -18.5215 -18.4339 -18.4339 -18.4333 -18.4333 -18.3650 -18.3650 -18.3648 -18.3648 -0.2281 -0.2281 -0.2159 -0.2159 -0.1509 -0.1509 -0.1362 -0.1362 -0.0823 -0.0823 -0.0642 -0.0642 0.5738 0.5738 0.5800 0.5800 0.7324 0.7324 0.7336 0.7336 0.8567 0.8567 0.8601 0.8601 8.7379 8.7379 8.8283 8.8283 9.4246 9.4246 9.6373 9.6373 10.0093 10.0093 10.0263 10.0263 10.1871 10.1871 10.3727 10.3727 13.0727 13.0727 13.1029 13.1029 13.2922 13.2922 13.3543 13.3543 13.8735 13.8735 13.9754 13.9754 14.9439 14.9439 15.0143 15.0143 15.6930 15.6930 15.8533 15.8533 16.3231 16.3231 16.5767 16.5767 16.9707 16.9707 17.0159 17.0159 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 9324 PWs) bands (ev): -42.3634 -42.3634 -42.3634 -42.3634 -42.3525 -42.3525 -42.3525 -42.3525 -19.1661 -19.1661 -19.1659 -19.1659 -19.1499 -19.1499 -19.1494 -19.1494 -18.5729 -18.5729 -18.5724 -18.5724 -18.5299 -18.5299 -18.5297 -18.5297 -18.4420 -18.4420 -18.4414 -18.4414 -18.3746 -18.3746 -18.3743 -18.3743 -0.2261 -0.2261 -0.2133 -0.2133 -0.1386 -0.1386 -0.1376 -0.1376 -0.0309 -0.0309 -0.0282 -0.0282 0.5860 0.5860 0.5884 0.5884 0.7429 0.7429 0.7485 0.7485 0.8481 0.8481 0.8526 0.8526 8.7798 8.7798 8.8424 8.8424 9.7710 9.7710 9.8408 9.8408 10.0992 10.0992 10.1432 10.1432 11.1223 11.1223 11.2054 11.2054 11.8822 11.8822 12.1346 12.1346 13.2644 13.2644 13.4261 13.4261 13.5642 13.5642 13.9398 13.9398 14.7055 14.7055 15.3334 15.3334 15.9319 15.9319 15.9971 15.9971 16.3446 16.3446 16.4509 16.4509 16.9903 16.9903 17.0145 17.0145 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 0.9996 0.9996 0.0000 0.0000 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 0.0733 ( 9346 PWs) bands (ev): -42.3634 -42.3634 -42.3634 -42.3634 -42.3525 -42.3525 -42.3525 -42.3525 -19.1660 -19.1660 -19.1659 -19.1659 -19.1499 -19.1499 -19.1495 -19.1495 -18.5728 -18.5728 -18.5725 -18.5725 -18.5299 -18.5299 -18.5298 -18.5298 -18.4419 -18.4419 -18.4414 -18.4414 -18.3745 -18.3745 -18.3743 -18.3743 -0.2261 -0.2261 -0.2133 -0.2133 -0.1386 -0.1386 -0.1377 -0.1377 -0.0311 -0.0311 -0.0280 -0.0280 0.5860 0.5860 0.5884 0.5884 0.7429 0.7429 0.7485 0.7485 0.8481 0.8481 0.8526 0.8526 8.7949 8.7949 8.8262 8.8262 9.7877 9.7877 9.8225 9.8225 10.1099 10.1099 10.1318 10.1318 11.1447 11.1447 11.1900 11.1900 11.9371 11.9371 12.0632 12.0632 13.2813 13.2813 13.3443 13.3443 13.7027 13.7027 13.8751 13.8751 14.8423 14.8423 15.1511 15.1511 15.8925 15.8925 15.9240 15.9240 16.4753 16.4753 16.5843 16.5843 16.8496 16.8496 16.9260 16.9261 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 0.0885 0.0885 0.0000 0.0000 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 ( 9330 PWs) bands (ev): -42.3600 -42.3600 -42.3600 -42.3600 -42.3532 -42.3532 -42.3532 -42.3532 -19.1663 -19.1663 -19.1660 -19.1660 -19.1462 -19.1462 -19.1458 -19.1458 -18.5825 -18.5825 -18.5820 -18.5820 -18.5247 -18.5247 -18.5243 -18.5243 -18.4467 -18.4467 -18.4463 -18.4463 -18.3911 -18.3911 -18.3906 -18.3906 -0.1841 -0.1841 -0.1663 -0.1663 -0.1377 -0.1377 -0.1318 -0.1318 -0.0126 -0.0126 -0.0072 -0.0072 0.6125 0.6125 0.6137 0.6137 0.7034 0.7034 0.7159 0.7159 0.8068 0.8068 0.8100 0.8100 9.0560 9.0560 9.0919 9.0919 9.4366 9.4366 9.5095 9.5095 10.1392 10.1392 10.1817 10.1817 11.1221 11.1221 11.3151 11.3151 12.6980 12.6980 12.8545 12.8545 13.3343 13.3343 13.4084 13.4084 13.6456 13.6456 13.7769 13.7769 14.2486 14.2486 15.1730 15.1730 15.5096 15.5096 15.9522 15.9522 16.0985 16.0985 16.2920 16.2920 16.7835 16.7836 16.8973 16.8976 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 k = 0.3000 0.5196 0.0733 ( 9337 PWs) bands (ev): -42.3600 -42.3600 -42.3600 -42.3600 -42.3532 -42.3532 -42.3532 -42.3532 -19.1663 -19.1663 -19.1660 -19.1660 -19.1462 -19.1462 -19.1458 -19.1458 -18.5825 -18.5825 -18.5821 -18.5821 -18.5247 -18.5247 -18.5243 -18.5243 -18.4467 -18.4467 -18.4464 -18.4464 -18.3910 -18.3910 -18.3908 -18.3908 -0.1840 -0.1840 -0.1663 -0.1663 -0.1373 -0.1373 -0.1323 -0.1323 -0.0113 -0.0113 -0.0084 -0.0084 0.6126 0.6126 0.6136 0.6136 0.7034 0.7034 0.7159 0.7159 0.8068 0.8068 0.8100 0.8100 9.0643 9.0643 9.0822 9.0822 9.4549 9.4549 9.4912 9.4912 10.1489 10.1489 10.1700 10.1700 11.1706 11.1706 11.2676 11.2676 12.7325 12.7325 12.8258 12.8258 13.3253 13.3253 13.3780 13.3780 13.6409 13.6409 13.7384 13.7384 14.5190 14.5190 14.9527 14.9527 15.5134 15.5134 15.6613 15.6613 16.4250 16.4250 16.4371 16.4371 16.7519 16.7519 16.7663 16.7663 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 the Fermi energy is 14.8106 ev ! total energy = -783.39719556 Ry Harris-Foulkes estimate = -783.39719556 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -197.76734491 Ry hartree contribution = 150.11016626 Ry xc contribution = -161.54700152 Ry ewald contribution = -574.19270835 Ry smearing contrib. (-TS) = -0.00030704 Ry convergence has been achieved in 11 iterations Writing output data file Ti2InN.save init_run : 2.80s CPU 2.93s WALL ( 1 calls) electrons : 148.04s CPU 149.53s WALL ( 1 calls) Called by init_run: wfcinit : 2.57s CPU 2.65s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 133.61s CPU 134.91s WALL ( 11 calls) sum_band : 13.39s CPU 13.55s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.95s CPU 0.97s WALL ( 12 calls) mix_rho : 0.06s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.39s WALL ( 644 calls) cegterg : 128.36s CPU 129.52s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.89s WALL ( 308 calls) addusdens : 0.36s CPU 0.36s WALL ( 11 calls) Called by *egterg: h_psi : 69.98s CPU 70.69s WALL ( 2027 calls) s_psi : 4.41s CPU 4.50s WALL ( 2027 calls) g_psi : 0.18s CPU 0.20s WALL ( 1691 calls) cdiaghg : 35.98s CPU 36.35s WALL ( 1999 calls) cegterg:over : 7.10s CPU 7.00s WALL ( 1691 calls) cegterg:upda : 6.35s CPU 6.55s WALL ( 1691 calls) cegterg:last : 2.26s CPU 2.22s WALL ( 336 calls) cdiaghg:chol : 2.09s CPU 2.19s WALL ( 1999 calls) cdiaghg:inve : 1.62s CPU 1.64s WALL ( 1999 calls) cdiaghg:para : 2.91s CPU 2.92s WALL ( 3998 calls) Called by h_psi: h_psi:vloc : 56.88s CPU 57.59s WALL ( 2027 calls) h_psi:vnl : 12.79s CPU 12.79s WALL ( 2027 calls) add_vuspsi : 6.66s CPU 6.64s WALL ( 2027 calls) General routines calbec : 8.08s CPU 8.11s WALL ( 2335 calls) fft : 0.07s CPU 0.10s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 62.33s CPU 63.16s WALL ( 438540 calls) interpolate : 0.05s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 20.64s CPU 20.93s WALL ( 438988 calls) PWSCF : 2m36.10s CPU 2m39.47s WALL This run was terminated on: 19:38:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=