Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:20:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 18 5 1666 1656 257 Max 19 19 6 1691 1685 270 Sum 649 649 199 60149 59885 9441 bravais-lattice index = 14 lattice parameter (alat) = 5.4443 a.u. unit-cell volume = 619.4476 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 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)= 5.444301 celldm(2)= 1.000000 celldm(3)= 4.432489 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 4.432489 ) 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 0.225607 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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. # 2 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 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 Cr 14.00 51.99610 Cr( 1.00) N 5.00 14.00670 N( 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 ) ( -2.2162444 ) 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 ) ( 2.2162444 ) 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 ) ( -2.2162444 ) 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 ) ( -2.2162444 ) 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 ) ( 2.2162444 ) 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 ) ( 2.2162444 ) 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 ) ( 2.2162444 ) 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 ) ( -2.2162444 ) 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 ) ( 2.2162444 ) 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 ) ( 2.2162444 ) 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 ) ( -2.2162444 ) 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 ) ( -2.2162444 ) 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 0.0752023), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0752023), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0752023), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0752023), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0752023), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0752023), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0752023), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0752023), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0752023), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0752023), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0752023), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0752023), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0752023), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0752023), 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: 60149 G-vectors FFT dimensions: ( 32, 32, 144) Smooth grid: 59885 G-vectors FFT dimensions: ( 32, 32, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 450, 110) NL pseudopotentials 0.80 Mb ( 225, 232) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1672) G-vector shells 0.01 Mb ( 796) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.02 Mb ( 450, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.78 Mb ( 232, 2, 110) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 91.98890, renormalised to 92.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 47.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 12.8 secs total energy = -1063.65878715 Ry Harris-Foulkes estimate = -1069.93461137 Ry estimated scf accuracy < 7.59649453 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-03, avg # of iterations = 5.0 total cpu time spent up to now is 28.1 secs total energy = -1058.36484713 Ry Harris-Foulkes estimate = -1078.38174540 Ry estimated scf accuracy < 68.42944471 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-03, avg # of iterations = 3.4 total cpu time spent up to now is 38.5 secs total energy = -1068.14861196 Ry Harris-Foulkes estimate = -1068.52492557 Ry estimated scf accuracy < 1.71431161 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 2.3 total cpu time spent up to now is 45.7 secs total energy = -1068.27823263 Ry Harris-Foulkes estimate = -1068.31998315 Ry estimated scf accuracy < 0.25393473 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 3.1 total cpu time spent up to now is 53.3 secs total energy = -1068.25218165 Ry Harris-Foulkes estimate = -1068.29196873 Ry estimated scf accuracy < 0.12468543 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 4.0 total cpu time spent up to now is 62.5 secs total energy = -1068.26971969 Ry Harris-Foulkes estimate = -1068.27075856 Ry estimated scf accuracy < 0.00200569 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 5.5 total cpu time spent up to now is 76.9 secs total energy = -1068.27048313 Ry Harris-Foulkes estimate = -1068.27098774 Ry estimated scf accuracy < 0.00146071 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 3.0 total cpu time spent up to now is 84.7 secs total energy = -1068.27067432 Ry Harris-Foulkes estimate = -1068.27068117 Ry estimated scf accuracy < 0.00002128 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 4.2 total cpu time spent up to now is 95.2 secs total energy = -1068.27068022 Ry Harris-Foulkes estimate = -1068.27068310 Ry estimated scf accuracy < 0.00000761 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-09, avg # of iterations = 3.0 total cpu time spent up to now is 103.3 secs total energy = -1068.27068171 Ry Harris-Foulkes estimate = -1068.27068188 Ry estimated scf accuracy < 0.00000055 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-10, avg # of iterations = 3.8 total cpu time spent up to now is 111.8 secs total energy = -1068.27068178 Ry Harris-Foulkes estimate = -1068.27068179 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-11, avg # of iterations = 3.6 total cpu time spent up to now is 120.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7527 PWs) bands (ev): -55.6222 -55.6222 -55.6198 -55.6198 -55.5776 -55.5776 -55.5734 -55.5734 -27.6659 -27.6659 -27.6658 -27.6658 -27.5570 -27.5570 -27.5569 -27.5569 -26.7360 -26.7360 -26.7359 -26.7359 -26.6307 -26.6307 -26.6302 -26.6302 -26.5973 -26.5973 -26.5968 -26.5968 -26.5488 -26.5488 -26.5477 -26.5477 -1.1525 -1.1525 -1.1314 -1.1314 1.0262 1.0262 1.0262 1.0262 1.0900 1.0900 1.0935 1.0935 1.4531 1.4531 1.4532 1.4532 1.5530 1.5530 1.5550 1.5550 1.6319 1.6319 1.6321 1.6321 5.6766 5.6766 6.1057 6.1057 8.0474 8.0474 9.0299 9.0299 10.6582 10.6582 10.6583 10.6583 10.6687 10.6687 10.6688 10.6688 12.1379 12.1379 13.3348 13.3348 14.4371 14.4371 14.7434 14.7434 14.8159 14.8159 14.8330 14.8330 14.8645 14.8645 14.8785 14.8785 15.6793 15.6793 15.6973 15.6973 15.7361 15.7361 15.7523 15.7523 16.3738 16.3738 16.3750 16.3750 16.3811 16.3811 16.3812 16.3812 17.2570 17.2570 17.3684 17.3684 19.2262 19.2287 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 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 = 0.0000 0.0000 0.0752 ( 7503 PWs) bands (ev): -55.6200 -55.6200 -55.6182 -55.6182 -55.5754 -55.5754 -55.5748 -55.5748 -27.6659 -27.6659 -27.6657 -27.6657 -27.5567 -27.5567 -27.5567 -27.5567 -26.7361 -26.7361 -26.7358 -26.7358 -26.6303 -26.6303 -26.6302 -26.6302 -26.5966 -26.5966 -26.5965 -26.5965 -26.5481 -26.5481 -26.5479 -26.5479 -1.1472 -1.1472 -1.1366 -1.1366 1.0262 1.0262 1.0262 1.0262 1.0909 1.0909 1.0926 1.0926 1.4531 1.4531 1.4532 1.4532 1.5535 1.5535 1.5545 1.5545 1.6320 1.6320 1.6321 1.6321 5.7652 5.7652 5.9748 5.9748 8.2908 8.2908 8.7715 8.7715 10.6615 10.6615 10.6615 10.6615 10.6671 10.6671 10.6672 10.6672 12.4338 12.4338 13.0118 13.0118 14.5509 14.5509 14.6977 14.6977 14.8261 14.8261 14.8333 14.8333 14.8736 14.8736 14.8795 14.8795 15.6997 15.6997 15.7173 15.7173 15.7276 15.7276 15.7444 15.7444 16.3737 16.3737 16.3786 16.3786 16.3807 16.3807 16.3851 16.3851 17.2735 17.2735 17.3281 17.3281 19.2497 19.2500 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 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 = 0.0000 0.1155-0.0000 ( 7503 PWs) bands (ev): -55.6162 -55.6162 -55.6153 -55.6153 -55.5727 -55.5727 -55.5717 -55.5717 -27.6707 -27.6707 -27.6703 -27.6703 -27.5683 -27.5683 -27.5680 -27.5680 -26.7384 -26.7384 -26.7376 -26.7376 -26.6458 -26.6458 -26.6457 -26.6457 -26.6106 -26.6106 -26.6105 -26.6105 -26.5522 -26.5522 -26.5512 -26.5512 -1.0496 -1.0496 -1.0323 -1.0323 1.0309 1.0309 1.0311 1.0311 1.0987 1.0987 1.1013 1.1013 1.4615 1.4615 1.4615 1.4615 1.5545 1.5545 1.5558 1.5558 1.6222 1.6222 1.6229 1.6229 5.9124 5.9124 6.2918 6.2918 8.2602 8.2602 9.1683 9.1683 10.2524 10.2524 10.4174 10.4174 10.6582 10.6582 10.6676 10.6676 12.4735 12.4735 13.2775 13.2775 14.4550 14.4550 14.5774 14.5774 14.5940 14.5940 14.8456 14.8456 14.9739 14.9739 14.9875 14.9875 15.4214 15.4214 15.6243 15.6243 15.6768 15.6768 15.7042 15.7042 16.4096 16.4096 16.4487 16.4487 16.4741 16.4741 16.4873 16.4873 17.5286 17.5286 17.7734 17.7734 19.0134 19.0134 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 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 = 0.0000 0.1155 0.0752 ( 7513 PWs) bands (ev): -55.6167 -55.6167 -55.6154 -55.6154 -55.5736 -55.5736 -55.5721 -55.5721 -27.6707 -27.6707 -27.6705 -27.6705 -27.5683 -27.5683 -27.5681 -27.5681 -26.7382 -26.7382 -26.7379 -26.7379 -26.6460 -26.6460 -26.6457 -26.6457 -26.6106 -26.6106 -26.6105 -26.6105 -26.5521 -26.5521 -26.5517 -26.5517 -1.0453 -1.0453 -1.0367 -1.0367 1.0310 1.0310 1.0310 1.0310 1.0994 1.0994 1.1006 1.1006 1.4615 1.4615 1.4615 1.4615 1.5548 1.5548 1.5555 1.5555 1.6224 1.6224 1.6227 1.6227 5.9922 5.9922 6.1785 6.1785 8.4778 8.4778 8.9194 8.9194 10.3201 10.3201 10.3942 10.3942 10.6600 10.6600 10.6648 10.6648 12.6661 12.6661 13.0609 13.0609 14.5277 14.5277 14.5702 14.5702 14.6265 14.6265 14.7686 14.7686 14.9770 14.9770 14.9835 14.9835 15.4913 15.4913 15.6177 15.6177 15.6446 15.6446 15.6824 15.6824 16.4204 16.4204 16.4400 16.4400 16.4750 16.4750 16.4811 16.4811 17.5736 17.5736 17.6919 17.6919 19.0424 19.0424 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 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 = 0.0000 0.2309-0.0000 ( 7481 PWs) bands (ev): -55.6034 -55.6034 -55.6032 -55.6032 -55.5664 -55.5664 -55.5658 -55.5658 -27.6841 -27.6841 -27.6835 -27.6835 -27.5994 -27.5994 -27.5990 -27.5990 -26.7474 -26.7474 -26.7465 -26.7465 -26.6838 -26.6838 -26.6837 -26.6837 -26.6433 -26.6433 -26.6432 -26.6432 -26.5608 -26.5608 -26.5598 -26.5598 -0.7776 -0.7776 -0.7688 -0.7688 1.0334 1.0334 1.0336 1.0336 1.1147 1.1147 1.1158 1.1158 1.4832 1.4832 1.4832 1.4832 1.5606 1.5606 1.5620 1.5620 1.6070 1.6070 1.6079 1.6079 6.6086 6.6086 6.8598 6.8598 8.8111 8.8111 9.5157 9.5157 9.5255 9.5255 9.8728 9.8728 10.6332 10.6332 10.6398 10.6398 12.8371 12.8371 13.3110 13.3110 13.9313 13.9313 14.0044 14.0044 14.5869 14.5869 15.0042 15.0042 15.1785 15.1785 15.2560 15.2560 15.3078 15.3078 15.7202 15.7202 15.7342 15.7342 15.8128 15.8128 16.4399 16.4399 16.5757 16.5757 16.6200 16.6200 16.6469 16.6469 17.9144 17.9144 18.3617 18.3617 18.6156 18.6156 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 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 = 0.0000 0.2309 0.0752 ( 7476 PWs) bands (ev): -55.6038 -55.6038 -55.6033 -55.6033 -55.5656 -55.5656 -55.5650 -55.5650 -27.6838 -27.6838 -27.6835 -27.6835 -27.5993 -27.5993 -27.5992 -27.5992 -26.7471 -26.7471 -26.7466 -26.7466 -26.6836 -26.6836 -26.6836 -26.6836 -26.6433 -26.6433 -26.6431 -26.6431 -26.5606 -26.5606 -26.5602 -26.5602 -0.7754 -0.7754 -0.7710 -0.7710 1.0335 1.0335 1.0336 1.0336 1.1150 1.1150 1.1155 1.1155 1.4832 1.4832 1.4832 1.4832 1.5609 1.5609 1.5616 1.5616 1.6072 1.6072 1.6077 1.6077 6.6644 6.6644 6.7889 6.7889 8.9470 8.9470 9.2420 9.2420 9.7128 9.7128 9.8293 9.8293 10.6354 10.6354 10.6385 10.6385 12.9513 12.9513 13.1858 13.1858 13.9561 13.9561 13.9926 13.9926 14.6503 14.6503 14.8215 14.8215 15.2663 15.2663 15.2928 15.2928 15.3910 15.3910 15.6252 15.6252 15.7469 15.7469 15.7900 15.7900 16.5053 16.5053 16.5886 16.5886 16.6058 16.6058 16.6116 16.6116 18.0199 18.0199 18.2426 18.2426 18.7108 18.7108 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 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 = 0.0000 0.3464-0.0000 ( 7466 PWs) bands (ev): -55.5898 -55.5898 -55.5876 -55.5876 -55.5600 -55.5600 -55.5570 -55.5570 -27.7013 -27.7013 -27.7012 -27.7012 -27.6421 -27.6421 -27.6416 -27.6416 -26.7684 -26.7684 -26.7681 -26.7681 -26.7310 -26.7310 -26.7304 -26.7304 -26.6661 -26.6661 -26.6659 -26.6659 -26.5727 -26.5727 -26.5715 -26.5715 -0.4350 -0.4350 -0.4339 -0.4339 1.0217 1.0217 1.0219 1.0219 1.1170 1.1170 1.1204 1.1204 1.5019 1.5019 1.5022 1.5022 1.5629 1.5629 1.5660 1.5660 1.6242 1.6242 1.6247 1.6247 7.5819 7.5819 7.8846 7.8846 8.7769 8.7769 9.3888 9.3888 9.5311 9.5311 9.9252 9.9252 10.5624 10.5624 10.5702 10.5702 12.9268 12.9268 13.3594 13.3594 13.5234 13.5234 13.6103 13.6103 14.4209 14.4209 14.6098 14.6098 15.5743 15.5743 15.6766 15.6766 15.6974 15.6974 15.8982 15.8982 16.1983 16.1983 16.2422 16.2422 16.4421 16.4421 16.5936 16.5936 16.6887 16.6887 16.8433 16.8433 17.9316 17.9316 18.2533 18.2533 18.6243 18.6243 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 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 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 = 0.0000 0.3464 0.0752 ( 7468 PWs) bands (ev): -55.5889 -55.5889 -55.5880 -55.5880 -55.5594 -55.5594 -55.5587 -55.5587 -27.7014 -27.7014 -27.7013 -27.7013 -27.6419 -27.6419 -27.6417 -27.6417 -26.7685 -26.7685 -26.7683 -26.7683 -26.7309 -26.7309 -26.7307 -26.7307 -26.6661 -26.6661 -26.6659 -26.6659 -26.5722 -26.5722 -26.5717 -26.5717 -0.4348 -0.4348 -0.4342 -0.4342 1.0217 1.0217 1.0218 1.0218 1.1178 1.1178 1.1196 1.1196 1.5020 1.5020 1.5021 1.5021 1.5637 1.5637 1.5652 1.5652 1.6244 1.6244 1.6246 1.6246 7.6410 7.6410 7.7869 7.7869 8.9235 8.9235 9.1962 9.1962 9.6807 9.6807 9.8484 9.8484 10.5639 10.5639 10.5676 10.5676 13.0429 13.0429 13.2577 13.2577 13.5474 13.5474 13.5864 13.5864 14.4611 14.4611 14.5564 14.5564 15.6039 15.6039 15.6603 15.6603 15.7185 15.7185 15.8207 15.8207 16.2083 16.2083 16.2297 16.2297 16.5545 16.5545 16.6189 16.6189 16.6656 16.6656 16.7467 16.7467 18.0099 18.0099 18.1700 18.1700 18.8873 18.8873 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 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0003 0.0003 0.0000 0.0000 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 ( 7488 PWs) bands (ev): -55.5788 -55.5788 -55.5747 -55.5747 -55.5568 -55.5568 -55.5556 -55.5556 -27.7146 -27.7146 -27.7143 -27.7143 -27.6822 -27.6822 -27.6816 -27.6816 -26.7913 -26.7913 -26.7912 -26.7912 -26.7728 -26.7728 -26.7725 -26.7725 -26.6685 -26.6685 -26.6680 -26.6680 -26.5848 -26.5848 -26.5832 -26.5832 -0.1534 -0.1534 -0.1526 -0.1526 1.0040 1.0040 1.0041 1.0041 1.1073 1.1073 1.1108 1.1108 1.4984 1.4984 1.4992 1.4992 1.5792 1.5792 1.5812 1.5812 1.6590 1.6590 1.6595 1.6595 8.0631 8.0631 8.3101 8.3101 9.4102 9.4102 9.7610 9.7610 9.9248 9.9248 10.2774 10.2774 10.4764 10.4764 10.4905 10.4905 12.9236 12.9236 12.9634 12.9634 13.4946 13.4946 13.6309 13.6309 13.6549 13.6549 13.7959 13.7959 15.9525 15.9525 16.0610 16.0610 16.1266 16.1266 16.1906 16.1906 16.4509 16.4509 16.5422 16.5422 16.5869 16.5869 16.7626 16.7626 16.8152 16.8152 16.8385 16.8385 17.4765 17.4765 17.9413 17.9413 18.3237 18.3237 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 0.9858 0.9858 0.3586 0.3586 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0752 ( 7489 PWs) bands (ev): -55.5768 -55.5768 -55.5765 -55.5765 -55.5566 -55.5566 -55.5561 -55.5561 -27.7146 -27.7146 -27.7144 -27.7144 -27.6820 -27.6820 -27.6819 -27.6819 -26.7914 -26.7914 -26.7912 -26.7912 -26.7728 -26.7728 -26.7727 -26.7727 -26.6683 -26.6683 -26.6681 -26.6681 -26.5842 -26.5842 -26.5836 -26.5836 -0.1533 -0.1533 -0.1528 -0.1528 1.0041 1.0041 1.0041 1.0041 1.1082 1.1082 1.1099 1.1099 1.4986 1.4986 1.4990 1.4990 1.5797 1.5797 1.5807 1.5807 1.6592 1.6592 1.6594 1.6594 8.1149 8.1149 8.2362 8.2362 9.4995 9.4995 9.6605 9.6605 10.0317 10.0317 10.1967 10.1967 10.4806 10.4806 10.4862 10.4862 12.9356 12.9356 12.9555 12.9555 13.5248 13.5248 13.5979 13.5979 13.6891 13.6891 13.7704 13.7704 15.9916 15.9916 16.0687 16.0687 16.0885 16.0885 16.1412 16.1412 16.5384 16.5384 16.5634 16.5634 16.5785 16.5785 16.7194 16.7194 16.7805 16.7805 16.8170 16.8170 17.5950 17.5950 17.8254 17.8254 18.3454 18.3454 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 0.9999 0.9999 0.9752 0.9752 0.9017 0.9017 0.1603 0.1603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7474 PWs) bands (ev): -55.5714 -55.5714 -55.5676 -55.5676 -55.5564 -55.5564 -55.5553 -55.5553 -27.7163 -27.7163 -27.7160 -27.7160 -27.7014 -27.7014 -27.7008 -27.7008 -26.7978 -26.7978 -26.7974 -26.7974 -26.7916 -26.7916 -26.7912 -26.7912 -26.6662 -26.6662 -26.6658 -26.6658 -26.5901 -26.5901 -26.5888 -26.5888 -0.0436 -0.0436 -0.0430 -0.0430 0.9958 0.9958 0.9959 0.9959 1.1010 1.1010 1.1045 1.1045 1.4935 1.4935 1.4944 1.4944 1.5893 1.5893 1.5913 1.5913 1.6750 1.6750 1.6756 1.6756 8.0505 8.0505 8.1410 8.1410 9.9743 9.9743 10.0262 10.0262 10.4394 10.4394 10.4543 10.4543 11.0297 11.0297 11.0424 11.0424 11.9319 11.9319 12.4533 12.4533 12.8643 12.8643 12.9834 12.9834 13.8711 13.8711 13.8904 13.8904 16.1403 16.1403 16.2711 16.2711 16.3266 16.3266 16.3578 16.3578 16.5194 16.5194 16.5588 16.5588 16.5930 16.5930 16.7202 16.7202 17.0240 17.0240 17.0367 17.0367 17.4144 17.4144 17.6402 17.6402 18.0055 18.0055 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 0.1695 0.1695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0752 ( 7474 PWs) bands (ev): -55.5702 -55.5702 -55.5685 -55.5685 -55.5569 -55.5569 -55.5546 -55.5546 -27.7164 -27.7164 -27.7160 -27.7160 -27.7013 -27.7013 -27.7010 -27.7010 -26.7978 -26.7978 -26.7975 -26.7975 -26.7916 -26.7916 -26.7913 -26.7913 -26.6663 -26.6663 -26.6658 -26.6658 -26.5896 -26.5896 -26.5890 -26.5890 -0.0435 -0.0435 -0.0432 -0.0432 0.9958 0.9958 0.9959 0.9959 1.1019 1.1019 1.1036 1.1036 1.4937 1.4937 1.4942 1.4942 1.5898 1.5898 1.5908 1.5908 1.6752 1.6752 1.6754 1.6754 8.0721 8.0721 8.1174 8.1174 9.9851 9.9851 10.0109 10.0109 10.4438 10.4438 10.4520 10.4520 11.0330 11.0330 11.0396 11.0396 12.0455 12.0455 12.2977 12.2977 12.9141 12.9141 12.9684 12.9684 13.8765 13.8765 13.8860 13.8860 16.1840 16.1840 16.2862 16.2862 16.2964 16.2964 16.3249 16.3249 16.5574 16.5574 16.5852 16.5852 16.5923 16.5923 16.6782 16.6782 17.0284 17.0284 17.0318 17.0318 17.4686 17.4686 17.5918 17.5918 18.0564 18.0564 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 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7477 PWs) bands (ev): -55.6074 -55.6074 -55.6050 -55.6050 -55.5687 -55.5687 -55.5669 -55.5669 -27.6796 -27.6796 -27.6794 -27.6794 -27.5891 -27.5891 -27.5891 -27.5891 -26.7434 -26.7434 -26.7428 -26.7428 -26.6730 -26.6730 -26.6726 -26.6726 -26.6335 -26.6335 -26.6332 -26.6332 -26.5583 -26.5583 -26.5577 -26.5577 -0.8621 -0.8621 -0.8508 -0.8508 1.0351 1.0351 1.0377 1.0377 1.1094 1.1094 1.1116 1.1116 1.4724 1.4724 1.4752 1.4752 1.5624 1.5624 1.5634 1.5634 1.6071 1.6071 1.6090 1.6090 6.3815 6.3815 6.6679 6.6679 8.6495 8.6495 9.4133 9.4133 9.7448 9.7448 10.0405 10.0405 10.5980 10.5980 10.6265 10.6265 12.8382 12.8382 13.2536 13.2536 14.1590 14.1590 14.2146 14.2146 14.4994 14.4994 14.8961 14.8961 15.0718 15.0718 15.2350 15.2350 15.3281 15.3281 15.5297 15.5297 15.6136 15.6136 15.8741 15.8741 16.4429 16.4429 16.4999 16.4999 16.6142 16.6142 16.7590 16.7590 17.8285 17.8285 18.2536 18.2536 18.7823 18.7823 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 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 = 0.1000 0.1732 0.0752 ( 7487 PWs) bands (ev): -55.6074 -55.6074 -55.6069 -55.6069 -55.5681 -55.5681 -55.5677 -55.5677 -27.6797 -27.6797 -27.6794 -27.6794 -27.5893 -27.5893 -27.5892 -27.5892 -26.7434 -26.7434 -26.7429 -26.7429 -26.6729 -26.6729 -26.6728 -26.6728 -26.6335 -26.6335 -26.6334 -26.6334 -26.5584 -26.5584 -26.5580 -26.5580 -0.8593 -0.8593 -0.8537 -0.8537 1.0351 1.0351 1.0377 1.0377 1.1095 1.1095 1.1116 1.1116 1.4724 1.4724 1.4752 1.4752 1.5625 1.5625 1.5633 1.5633 1.6073 1.6073 1.6088 1.6088 6.4442 6.4442 6.5858 6.5858 8.8119 8.8119 9.1654 9.1654 9.8826 9.8826 10.0031 10.0031 10.6038 10.6038 10.6178 10.6178 12.9381 12.9381 13.1441 13.1441 14.1701 14.1701 14.1949 14.1949 14.5952 14.5952 14.7864 14.7864 15.0893 15.0893 15.1407 15.1407 15.5190 15.5190 15.5480 15.5480 15.5951 15.5951 15.7702 15.7702 16.4546 16.4546 16.4838 16.4838 16.6561 16.6561 16.7280 16.7280 17.9192 17.9192 18.1273 18.1273 18.8096 18.8096 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 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 = 0.1000 0.2887-0.0000 ( 7470 PWs) bands (ev): -55.5934 -55.5934 -55.5934 -55.5934 -55.5620 -55.5620 -55.5610 -55.5610 -27.6952 -27.6952 -27.6948 -27.6948 -27.6259 -27.6259 -27.6256 -27.6256 -26.7580 -26.7580 -26.7573 -26.7573 -26.7161 -26.7161 -26.7159 -26.7159 -26.6604 -26.6604 -26.6599 -26.6599 -26.5699 -26.5699 -26.5692 -26.5692 -0.5547 -0.5547 -0.5515 -0.5515 1.0347 1.0347 1.0390 1.0390 1.1159 1.1159 1.1192 1.1192 1.4829 1.4829 1.4886 1.4886 1.5755 1.5755 1.5783 1.5783 1.6029 1.6029 1.6045 1.6045 7.2808 7.2808 7.4268 7.4268 9.0860 9.0860 9.3097 9.3097 9.5492 9.5492 9.7784 9.7784 10.4455 10.4455 10.5464 10.5464 13.0485 13.0485 13.3825 13.3825 13.6421 13.6421 13.8874 13.8874 14.4818 14.4818 14.7743 14.7743 14.9706 14.9706 15.3968 15.3968 15.4971 15.4971 15.9227 15.9227 15.9818 15.9818 16.1774 16.1774 16.3569 16.3569 16.5027 16.5027 16.8253 16.8253 17.2630 17.2630 18.0617 18.0617 18.4273 18.4273 18.5103 18.5103 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0132 0.0132 0.0000 0.0000 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 0.0752 ( 7465 PWs) bands (ev): -55.5938 -55.5938 -55.5935 -55.5935 -55.5611 -55.5611 -55.5607 -55.5607 -27.6950 -27.6950 -27.6948 -27.6948 -27.6259 -27.6259 -27.6258 -27.6258 -26.7577 -26.7577 -26.7574 -26.7574 -26.7160 -26.7160 -26.7158 -26.7158 -26.6603 -26.6603 -26.6600 -26.6600 -26.5698 -26.5698 -26.5694 -26.5694 -0.5539 -0.5539 -0.5523 -0.5523 1.0347 1.0347 1.0390 1.0390 1.1161 1.1161 1.1190 1.1190 1.4830 1.4830 1.4886 1.4886 1.5757 1.5757 1.5781 1.5781 1.6029 1.6029 1.6045 1.6045 7.3149 7.3149 7.3877 7.3877 9.1349 9.1349 9.2405 9.2405 9.6232 9.6232 9.7320 9.7320 10.4676 10.4676 10.5176 10.5176 13.1248 13.1248 13.2864 13.2864 13.7104 13.7104 13.8253 13.8253 14.5509 14.5509 14.6912 14.6912 15.0499 15.0499 15.2228 15.2228 15.7026 15.7026 15.8862 15.8862 15.9954 15.9954 16.0801 16.0801 16.3986 16.3986 16.4706 16.4706 16.9362 16.9362 17.1397 17.1397 18.1743 18.1743 18.3391 18.3391 18.6306 18.6306 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9448 0.9448 0.0000 0.0000 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 ( 7491 PWs) bands (ev): -55.5818 -55.5818 -55.5812 -55.5812 -55.5568 -55.5568 -55.5568 -55.5568 -27.7105 -27.7105 -27.7103 -27.7103 -27.6668 -27.6668 -27.6667 -27.6667 -26.7823 -26.7823 -26.7820 -26.7820 -26.7598 -26.7598 -26.7597 -26.7597 -26.6701 -26.6701 -26.6693 -26.6693 -26.5841 -26.5841 -26.5835 -26.5835 -0.2430 -0.2430 -0.2420 -0.2420 1.0240 1.0240 1.0285 1.0285 1.1119 1.1119 1.1156 1.1156 1.4921 1.4921 1.4957 1.4957 1.5735 1.5735 1.5753 1.5753 1.6353 1.6353 1.6358 1.6358 8.0859 8.0859 8.5820 8.5820 8.7152 8.7152 9.4920 9.4920 9.8198 9.8198 10.0514 10.0514 10.3081 10.3081 10.4832 10.4832 13.0481 13.0481 13.2566 13.2566 13.6126 13.6126 13.7903 13.7903 14.0382 14.0382 14.3106 14.3106 15.3063 15.3063 15.5312 15.5312 15.8998 15.8998 16.2013 16.2013 16.2990 16.2990 16.4395 16.4395 16.5044 16.5044 16.6853 16.6853 16.9483 16.9483 17.4573 17.4573 17.7402 17.7402 18.2249 18.2249 18.5477 18.5477 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 1.0000 1.0000 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0752 ( 7482 PWs) bands (ev): -55.5806 -55.5806 -55.5800 -55.5800 -55.5576 -55.5576 -55.5568 -55.5568 -27.7106 -27.7106 -27.7104 -27.7104 -27.6667 -27.6667 -27.6666 -27.6666 -26.7823 -26.7823 -26.7821 -26.7821 -26.7597 -26.7597 -26.7596 -26.7596 -26.6699 -26.6699 -26.6694 -26.6694 -26.5837 -26.5837 -26.5834 -26.5834 -0.2427 -0.2427 -0.2422 -0.2422 1.0240 1.0240 1.0285 1.0285 1.1124 1.1124 1.1151 1.1151 1.4921 1.4921 1.4957 1.4957 1.5738 1.5738 1.5749 1.5749 1.6354 1.6354 1.6358 1.6358 8.1539 8.1539 8.3470 8.3470 8.9992 8.9992 9.3191 9.3191 9.9130 9.9130 10.0144 10.0144 10.3499 10.3499 10.4363 10.4363 13.1056 13.1056 13.2082 13.2082 13.6551 13.6551 13.7444 13.7444 14.0986 14.0986 14.2332 14.2332 15.3721 15.3721 15.4875 15.4875 15.9618 15.9618 16.1276 16.1276 16.3138 16.3138 16.3907 16.3907 16.5586 16.5586 16.6419 16.6419 17.0696 17.0696 17.3075 17.3075 17.8481 17.8481 18.0706 18.0706 18.6004 18.6004 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 1.0000 1.0000 0.3412 0.3412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7496 PWs) bands (ev): -55.5707 -55.5707 -55.5707 -55.5707 -55.5574 -55.5574 -55.5558 -55.5558 -27.7173 -27.7173 -27.7170 -27.7170 -27.6968 -27.6968 -27.6966 -27.6966 -26.8001 -26.8001 -26.8000 -26.8000 -26.7876 -26.7876 -26.7874 -26.7874 -26.6676 -26.6676 -26.6668 -26.6668 -26.5951 -26.5951 -26.5944 -26.5944 -0.0464 -0.0464 -0.0461 -0.0461 1.0131 1.0131 1.0177 1.0177 1.1039 1.1039 1.1071 1.1071 1.4925 1.4925 1.4936 1.4936 1.5833 1.5833 1.5852 1.5852 1.6568 1.6568 1.6577 1.6577 8.1796 8.1796 8.2846 8.2846 9.9311 9.9311 10.0377 10.0377 10.1311 10.1311 10.2329 10.2329 10.6137 10.6137 10.8645 10.8645 12.6443 12.6443 12.9353 12.9353 13.0498 13.0498 13.3018 13.3018 13.8002 13.8002 13.9138 13.9138 15.5503 15.5503 15.7206 15.7206 16.2141 16.2141 16.2497 16.2497 16.3556 16.3556 16.6607 16.6607 16.7669 16.7669 16.9529 16.9529 17.1041 17.1041 17.4558 17.4558 17.4688 17.4688 17.7299 17.7299 18.1260 18.1260 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 0.0009 0.0009 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.0752 ( 7489 PWs) bands (ev): -55.5708 -55.5708 -55.5701 -55.5701 -55.5568 -55.5568 -55.5555 -55.5555 -27.7172 -27.7172 -27.7170 -27.7170 -27.6967 -27.6967 -27.6966 -27.6966 -26.8001 -26.8001 -26.8000 -26.8000 -26.7876 -26.7876 -26.7875 -26.7875 -26.6673 -26.6673 -26.6668 -26.6668 -26.5949 -26.5949 -26.5944 -26.5944 -0.0463 -0.0463 -0.0462 -0.0462 1.0131 1.0131 1.0177 1.0177 1.1044 1.1044 1.1067 1.1067 1.4926 1.4926 1.4935 1.4935 1.5835 1.5835 1.5850 1.5850 1.6569 1.6569 1.6577 1.6577 8.2046 8.2046 8.2573 8.2573 9.9531 9.9531 10.0040 10.0040 10.1572 10.1572 10.2046 10.2046 10.6860 10.6860 10.8093 10.8093 12.6923 12.6923 12.8183 12.8183 13.1505 13.1505 13.2573 13.2573 13.8335 13.8335 13.8916 13.8916 15.5937 15.5937 15.6817 15.6817 16.1870 16.1870 16.2064 16.2064 16.4495 16.4495 16.5808 16.5808 16.8312 16.8312 16.9144 16.9144 17.2134 17.2134 17.3812 17.3812 17.5368 17.5368 17.6649 17.6649 18.1880 18.1880 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 0.0066 0.0066 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 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7478 PWs) bands (ev): -55.5819 -55.5819 -55.5818 -55.5818 -55.5573 -55.5573 -55.5573 -55.5573 -27.7085 -27.7085 -27.7083 -27.7083 -27.6602 -27.6602 -27.6600 -27.6600 -26.7764 -26.7764 -26.7760 -26.7760 -26.7566 -26.7566 -26.7564 -26.7564 -26.6702 -26.6702 -26.6694 -26.6694 -26.5862 -26.5862 -26.5855 -26.5855 -0.2776 -0.2776 -0.2767 -0.2767 1.0426 1.0426 1.0501 1.0501 1.1118 1.1118 1.1161 1.1161 1.4787 1.4787 1.4857 1.4857 1.5778 1.5778 1.5804 1.5804 1.6180 1.6180 1.6182 1.6182 8.1793 8.1793 8.3768 8.3768 8.8121 8.8121 9.4713 9.4713 9.7594 9.7594 9.9338 9.9338 10.0834 10.0834 10.4677 10.4677 13.2267 13.2267 13.3957 13.3957 13.4898 13.4898 14.1413 14.1413 14.4295 14.4295 14.4633 14.4633 14.5831 14.5831 15.3542 15.3542 15.7902 15.7902 16.1448 16.1448 16.2617 16.2617 16.3265 16.3265 16.4774 16.4774 16.6164 16.6164 17.1497 17.1497 18.0918 18.0918 18.1408 18.1408 18.1810 18.1810 18.3312 18.3312 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 1.0000 1.0000 0.1281 0.1281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0752 ( 7496 PWs) bands (ev): -55.5829 -55.5829 -55.5828 -55.5828 -55.5590 -55.5590 -55.5572 -55.5572 -27.7086 -27.7086 -27.7085 -27.7085 -27.6603 -27.6603 -27.6602 -27.6602 -26.7764 -26.7764 -26.7763 -26.7763 -26.7568 -26.7568 -26.7566 -26.7566 -26.6701 -26.6701 -26.6698 -26.6698 -26.5862 -26.5862 -26.5858 -26.5858 -0.2775 -0.2775 -0.2770 -0.2770 1.0426 1.0426 1.0501 1.0501 1.1120 1.1120 1.1159 1.1159 1.4787 1.4787 1.4856 1.4856 1.5778 1.5778 1.5804 1.5804 1.6180 1.6180 1.6182 1.6182 8.2133 8.2133 8.3045 8.3045 8.9559 8.9559 9.2456 9.2456 9.8827 9.8827 9.9281 9.9281 10.1739 10.1739 10.3754 10.3754 13.2356 13.2356 13.2877 13.2877 13.7129 13.7129 14.0725 14.0725 14.2140 14.2140 14.3666 14.3666 14.9288 14.9288 15.2434 15.2434 15.8720 15.8720 16.1108 16.1108 16.2515 16.2515 16.3367 16.3367 16.4721 16.4721 16.5420 16.5420 17.3223 17.3223 17.7184 17.7184 18.2029 18.2029 18.2308 18.2308 18.3083 18.3083 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 1.0000 1.0000 0.6409 0.6409 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 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 7490 PWs) bands (ev): -55.5708 -55.5708 -55.5701 -55.5701 -55.5566 -55.5566 -55.5559 -55.5559 -27.7176 -27.7176 -27.7173 -27.7173 -27.6902 -27.6902 -27.6901 -27.6901 -26.8013 -26.8013 -26.8010 -26.8010 -26.7836 -26.7836 -26.7835 -26.7835 -26.6684 -26.6684 -26.6676 -26.6676 -26.6041 -26.6041 -26.6035 -26.6035 -0.0512 -0.0512 -0.0503 -0.0503 1.0465 1.0465 1.0553 1.0553 1.1077 1.1077 1.1112 1.1112 1.4877 1.4877 1.4921 1.4921 1.5719 1.5719 1.5724 1.5724 1.6282 1.6282 1.6295 1.6295 8.4854 8.4854 8.6041 8.6041 9.4796 9.4796 9.8094 9.8094 9.9585 9.9585 10.0598 10.0598 10.3102 10.3102 10.7518 10.7518 13.3072 13.3072 13.3429 13.3429 13.4996 13.4996 13.6432 13.6432 14.1392 14.1392 14.1950 14.1950 15.0304 15.0304 15.1352 15.1352 15.9308 15.9308 16.1222 16.1222 16.1430 16.1430 16.5547 16.5547 16.7614 16.7614 16.8597 16.8597 17.3102 17.3102 17.5350 17.5350 17.7997 17.7997 18.0170 18.0170 18.2628 18.2628 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 1.0000 1.0000 0.4358 0.4358 0.1439 0.1439 0.0000 0.0000 0.0000 0.0000 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 0.0752 ( 7502 PWs) bands (ev): -55.5710 -55.5710 -55.5705 -55.5705 -55.5574 -55.5574 -55.5569 -55.5569 -27.7176 -27.7176 -27.7175 -27.7175 -27.6903 -27.6903 -27.6901 -27.6901 -26.8014 -26.8014 -26.8011 -26.8011 -26.7837 -26.7837 -26.7835 -26.7835 -26.6683 -26.6683 -26.6679 -26.6679 -26.6041 -26.6041 -26.6037 -26.6037 -0.0510 -0.0510 -0.0505 -0.0505 1.0465 1.0465 1.0553 1.0553 1.1077 1.1077 1.1112 1.1112 1.4877 1.4877 1.4921 1.4921 1.5720 1.5720 1.5723 1.5723 1.6282 1.6282 1.6295 1.6295 8.5115 8.5115 8.5704 8.5704 9.5533 9.5533 9.7155 9.7155 9.9694 9.9694 10.0037 10.0037 10.4636 10.4636 10.6668 10.6668 13.2805 13.2805 13.2992 13.2992 13.6071 13.6071 13.7182 13.7182 14.0250 14.0250 14.1425 14.1425 15.1013 15.1013 15.1668 15.1668 15.8731 15.8731 15.9977 15.9977 16.2990 16.2990 16.5080 16.5080 16.7617 16.7617 16.8196 16.8196 17.4117 17.4117 17.5542 17.5542 17.8364 17.8364 17.9738 17.9738 18.2558 18.2558 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 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 k = 0.2000 0.5774-0.0000 ( 7482 PWs) bands (ev): -55.5656 -55.5656 -55.5644 -55.5644 -55.5565 -55.5565 -55.5549 -55.5549 -27.7187 -27.7187 -27.7183 -27.7183 -27.7041 -27.7041 -27.7039 -27.7039 -26.8131 -26.8131 -26.8129 -26.8129 -26.7922 -26.7922 -26.7921 -26.7921 -26.6640 -26.6640 -26.6633 -26.6633 -26.6134 -26.6134 -26.6127 -26.6127 0.0365 0.0365 0.0366 0.0366 1.0469 1.0469 1.0561 1.0561 1.1055 1.1055 1.1086 1.1086 1.4945 1.4945 1.4965 1.4965 1.5718 1.5718 1.5748 1.5748 1.6269 1.6269 1.6285 1.6285 8.4784 8.4784 8.5290 8.5290 9.6607 9.6607 9.7155 9.7155 10.0896 10.0896 10.1363 10.1363 11.4580 11.4580 11.5438 11.5438 12.5306 12.5306 12.9042 12.9042 13.3804 13.3804 13.6459 13.6459 13.7442 13.7442 14.0960 14.0960 14.9273 14.9273 15.4099 15.4099 16.0456 16.0456 16.1177 16.1177 16.2712 16.2712 16.4240 16.4240 16.8101 16.8101 16.9230 16.9230 17.3272 17.3272 17.3763 17.3763 17.6444 17.6444 17.9441 17.9441 18.0972 18.0972 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 0.9954 0.9954 0.5184 0.5184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0752 ( 7472 PWs) bands (ev): -55.5643 -55.5643 -55.5637 -55.5637 -55.5567 -55.5567 -55.5546 -55.5546 -27.7186 -27.7186 -27.7183 -27.7183 -27.7039 -27.7039 -27.7037 -27.7037 -26.8129 -26.8129 -26.8128 -26.8128 -26.7921 -26.7921 -26.7920 -26.7920 -26.6641 -26.6641 -26.6634 -26.6634 -26.6131 -26.6131 -26.6127 -26.6127 0.0365 0.0365 0.0366 0.0366 1.0469 1.0469 1.0561 1.0561 1.1055 1.1055 1.1086 1.1086 1.4945 1.4945 1.4965 1.4965 1.5718 1.5718 1.5748 1.5748 1.6269 1.6269 1.6285 1.6285 8.4911 8.4911 8.5162 8.5162 9.6742 9.6742 9.7017 9.7017 10.1010 10.1010 10.1243 10.1243 11.4812 11.4812 11.5247 11.5247 12.6072 12.6072 12.7901 12.7901 13.4133 13.4133 13.5090 13.5090 13.9328 13.9328 14.0852 14.0852 15.0143 15.0143 15.2593 15.2593 15.9877 15.9877 16.0153 16.0153 16.4004 16.4004 16.5265 16.5265 16.7651 16.7651 16.8627 16.8627 17.4018 17.4018 17.4596 17.4596 17.6766 17.6766 17.8969 17.8969 18.0394 18.0394 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 0.9999 0.9999 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7502 PWs) bands (ev): -55.5624 -55.5624 -55.5620 -55.5620 -55.5586 -55.5586 -55.5581 -55.5581 -27.7198 -27.7198 -27.7197 -27.7197 -27.7051 -27.7051 -27.7050 -27.7050 -26.8193 -26.8193 -26.8190 -26.8190 -26.7931 -26.7931 -26.7930 -26.7930 -26.6599 -26.6599 -26.6594 -26.6594 -26.6249 -26.6249 -26.6245 -26.6245 0.0671 0.0671 0.0672 0.0672 1.0663 1.0663 1.0779 1.0779 1.1075 1.1075 1.1108 1.1108 1.5067 1.5067 1.5092 1.5092 1.5504 1.5504 1.5552 1.5552 1.6113 1.6113 1.6127 1.6127 8.7897 8.7897 8.8205 8.8205 9.2671 9.2671 9.3210 9.3210 10.1302 10.1302 10.1789 10.1789 11.5243 11.5243 11.7038 11.7038 13.0620 13.0620 13.3430 13.3430 13.5362 13.5362 13.6578 13.6578 14.1640 14.1640 14.2256 14.2256 14.2510 14.2510 15.2774 15.2774 15.6806 15.6806 16.0901 16.0901 16.1305 16.1305 16.2296 16.2296 16.8471 16.8471 16.8782 16.8782 17.0407 17.0407 17.4875 17.4875 17.5044 17.5044 17.9060 17.9060 18.1426 18.1426 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 1.0000 1.0000 0.8911 0.8911 0.2950 0.2950 0.0003 0.0003 0.0000 0.0000 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 0.0752 ( 7489 PWs) bands (ev): -55.5625 -55.5625 -55.5620 -55.5620 -55.5570 -55.5570 -55.5568 -55.5568 -27.7197 -27.7197 -27.7195 -27.7195 -27.7051 -27.7051 -27.7050 -27.7050 -26.8192 -26.8192 -26.8190 -26.8190 -26.7929 -26.7929 -26.7928 -26.7928 -26.6597 -26.6597 -26.6592 -26.6592 -26.6248 -26.6248 -26.6244 -26.6244 0.0672 0.0672 0.0672 0.0672 1.0664 1.0664 1.0779 1.0779 1.1075 1.1075 1.1108 1.1108 1.5067 1.5067 1.5093 1.5093 1.5504 1.5504 1.5552 1.5552 1.6113 1.6113 1.6127 1.6127 8.7971 8.7971 8.8124 8.8124 9.2813 9.2813 9.3081 9.3081 10.1417 10.1417 10.1659 10.1659 11.5692 11.5692 11.6595 11.6595 13.1244 13.1244 13.2585 13.2585 13.5411 13.5411 13.6110 13.6110 14.1023 14.1023 14.1713 14.1713 14.6454 14.6454 15.0720 15.0720 15.6557 15.6557 15.7848 15.7848 16.3654 16.3654 16.4241 16.4241 16.7429 16.7429 16.7700 16.7700 17.2419 17.2419 17.5042 17.5042 17.5409 17.5409 17.6657 17.6657 18.3197 18.3197 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 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 the Fermi energy is 16.1187 ev ! total energy = -1068.27068179 Ry Harris-Foulkes estimate = -1068.27068179 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -425.94649575 Ry hartree contribution = 280.19827783 Ry xc contribution = -177.86399900 Ry ewald contribution = -744.65797549 Ry smearing contrib. (-TS) = -0.00048938 Ry convergence has been achieved in 12 iterations Writing output data file Cr2GaN.save init_run : 2.85s CPU 3.08s WALL ( 1 calls) electrons : 113.92s CPU 116.28s WALL ( 1 calls) Called by init_run: wfcinit : 2.58s CPU 2.67s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 102.04s CPU 104.10s WALL ( 12 calls) sum_band : 10.87s CPU 11.01s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.03s WALL ( 13 calls) newd : 0.96s CPU 0.98s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.37s WALL ( 700 calls) cegterg : 97.50s CPU 98.62s WALL ( 336 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.92s WALL ( 336 calls) addusdens : 0.31s CPU 0.32s WALL ( 12 calls) Called by *egterg: h_psi : 49.30s CPU 50.03s WALL ( 1571 calls) s_psi : 4.19s CPU 4.22s WALL ( 1571 calls) g_psi : 0.11s CPU 0.16s WALL ( 1207 calls) cdiaghg : 30.52s CPU 30.83s WALL ( 1543 calls) cegterg:over : 5.36s CPU 5.39s WALL ( 1207 calls) cegterg:upda : 4.53s CPU 4.46s WALL ( 1207 calls) cegterg:last : 1.58s CPU 1.60s WALL ( 336 calls) cdiaghg:chol : 1.94s CPU 1.88s WALL ( 1543 calls) cdiaghg:inve : 1.34s CPU 1.42s WALL ( 1543 calls) cdiaghg:para : 2.58s CPU 2.51s WALL ( 3086 calls) Called by h_psi: h_psi:vloc : 36.94s CPU 37.75s WALL ( 1571 calls) h_psi:vnl : 12.05s CPU 12.00s WALL ( 1571 calls) add_vuspsi : 6.31s CPU 6.27s WALL ( 1571 calls) General routines calbec : 7.85s CPU 7.87s WALL ( 1907 calls) fft : 0.08s CPU 0.08s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 40.99s CPU 41.82s WALL ( 474452 calls) interpolate : 0.05s CPU 0.04s WALL ( 100 calls) Parallel routines fft_scatter : 18.59s CPU 18.94s WALL ( 474939 calls) PWSCF : 2m 1.70s CPU 2m 8.01s WALL This run was terminated on: 17:22:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=