Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:45:26 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 9 2 1477 811 114 Max 14 10 3 1510 838 145 Sum 979 673 199 107305 59161 9355 bravais-lattice index = 14 lattice parameter (alat) = 7.2356 a.u. unit-cell volume = 1404.5384 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.235572 celldm(2)= 1.000000 celldm(3)= 4.281386 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 4.281386 ) 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 0.233569 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Ga 13.00 69.72300 Ga( 1.00) Ca 10.00 40.07800 Ca( 1.00) P 5.00 30.97380 P( 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 ) ( 2.1406931 ) 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 ) ( 2.1406931 ) 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 ) ( 2.1406931 ) 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 ) ( 2.1406931 ) 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 ) ( 2.1406931 ) 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 ) ( 2.1406931 ) 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 ) ( 2.1406931 ) 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 ) ( 2.1406931 ) 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 ) ( 2.1406931 ) 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 ) ( 2.1406931 ) 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 ) ( 2.1406931 ) 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 ) ( 2.1406931 ) 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 0.0778564), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0778564), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0778564), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0778564), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0778564), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0778564), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0778564), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0778564), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0778564), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0778564), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0778564), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0778564), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0778564), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0778564), 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: 107305 G-vectors FFT dimensions: ( 40, 40, 180) Smooth grid: 59161 G-vectors FFT dimensions: ( 32, 32, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 260, 110) NL pseudopotentials 0.67 Mb ( 130, 340) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1479) G-vector shells 0.01 Mb ( 746) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.75 Mb ( 260, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.14 Mb ( 340, 2, 110) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 91.97881, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 49.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 5.1 total cpu time spent up to now is 32.8 secs total energy = -890.67424674 Ry Harris-Foulkes estimate = -890.97471090 Ry estimated scf accuracy < 0.45858639 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-04, avg # of iterations = 5.3 total cpu time spent up to now is 48.7 secs total energy = -890.57928173 Ry Harris-Foulkes estimate = -891.12751292 Ry estimated scf accuracy < 1.39293124 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-04, avg # of iterations = 6.4 total cpu time spent up to now is 63.3 secs total energy = -890.84548328 Ry Harris-Foulkes estimate = -890.90695192 Ry estimated scf accuracy < 0.17698958 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 4.8 total cpu time spent up to now is 74.2 secs total energy = -890.87621488 Ry Harris-Foulkes estimate = -890.87759821 Ry estimated scf accuracy < 0.00490690 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.33E-06, avg # of iterations = 8.2 total cpu time spent up to now is 91.4 secs total energy = -890.87744557 Ry Harris-Foulkes estimate = -890.87756115 Ry estimated scf accuracy < 0.00039268 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.27E-07, avg # of iterations = 4.4 total cpu time spent up to now is 101.8 secs total energy = -890.87750233 Ry Harris-Foulkes estimate = -890.87750948 Ry estimated scf accuracy < 0.00002047 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 4.6 total cpu time spent up to now is 114.9 secs total energy = -890.87751193 Ry Harris-Foulkes estimate = -890.87751204 Ry estimated scf accuracy < 0.00000102 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 3.1 total cpu time spent up to now is 126.1 secs total energy = -890.87751225 Ry Harris-Foulkes estimate = -890.87751224 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-11, avg # of iterations = 4.1 total cpu time spent up to now is 138.2 secs total energy = -890.87751228 Ry Harris-Foulkes estimate = -890.87751228 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 4.1 total cpu time spent up to now is 149.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7369 PWs) bands (ev): -32.7331 -32.7331 -32.7331 -32.7331 -14.0127 -14.0127 -14.0125 -14.0125 -13.6588 -13.6588 -13.6586 -13.6586 -13.5707 -13.5707 -13.5705 -13.5705 -6.9698 -6.9698 -6.9696 -6.9696 -6.9181 -6.9181 -6.9179 -6.9179 -6.9076 -6.9076 -6.9075 -6.9075 -6.8932 -6.8932 -6.8930 -6.8930 -6.4896 -6.4896 -6.4893 -6.4893 -6.4824 -6.4824 -6.4822 -6.4822 -6.4761 -6.4761 -6.4760 -6.4760 -6.4255 -6.4255 -6.4253 -6.4253 -6.3426 -6.3426 -6.3423 -6.3423 -6.3406 -6.3406 -6.3405 -6.3405 -4.0227 -4.0227 -3.7650 -3.7650 -3.6488 -3.6488 -3.3216 -3.3216 1.7524 1.7524 2.4402 2.4402 3.8173 3.8173 5.4235 5.4235 6.7669 6.7669 6.8262 6.8262 6.8758 6.8758 6.9735 6.9735 7.0149 7.0149 7.2451 7.2451 7.3073 7.3073 7.4521 7.4521 7.5103 7.5103 8.8144 8.8144 9.6861 9.6861 10.0098 10.0098 10.1019 10.1019 10.1510 10.1510 10.5094 10.5094 10.5578 10.5578 10.5910 10.5910 10.9662 10.9662 11.0032 11.0032 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0779 ( 7405 PWs) bands (ev): -32.7331 -32.7331 -32.7331 -32.7331 -14.0126 -14.0126 -14.0126 -14.0126 -13.6588 -13.6588 -13.6588 -13.6588 -13.5706 -13.5706 -13.5706 -13.5706 -6.9696 -6.9696 -6.9696 -6.9696 -6.9180 -6.9180 -6.9180 -6.9180 -6.9076 -6.9076 -6.9076 -6.9076 -6.8932 -6.8932 -6.8932 -6.8932 -6.4896 -6.4896 -6.4895 -6.4895 -6.4824 -6.4824 -6.4823 -6.4823 -6.4762 -6.4762 -6.4761 -6.4761 -6.4255 -6.4255 -6.4253 -6.4253 -6.3426 -6.3426 -6.3425 -6.3425 -6.3407 -6.3407 -6.3407 -6.3407 -3.9847 -3.9847 -3.8786 -3.8786 -3.5183 -3.5183 -3.3775 -3.3775 1.8810 1.8810 2.2050 2.2050 4.1953 4.1953 4.9249 4.9249 6.8525 6.8525 6.9016 6.9016 6.9196 6.9196 6.9675 6.9675 7.2920 7.2920 7.3411 7.3411 7.3701 7.3701 7.4088 7.4088 7.4679 7.4679 8.2217 8.2217 9.9256 9.9256 10.0064 10.0064 10.0994 10.0994 10.1303 10.1303 10.6066 10.6066 10.6703 10.6703 10.8133 10.8133 10.8660 10.8660 10.8678 10.8678 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 k = 0.0000 0.1155-0.0000 ( 7385 PWs) bands (ev): -32.7318 -32.7318 -32.7318 -32.7318 -14.0151 -14.0151 -14.0151 -14.0151 -13.6623 -13.6623 -13.6623 -13.6623 -13.5804 -13.5804 -13.5804 -13.5804 -6.9695 -6.9695 -6.9694 -6.9694 -6.9185 -6.9185 -6.9184 -6.9184 -6.9087 -6.9087 -6.9086 -6.9086 -6.8933 -6.8933 -6.8932 -6.8932 -6.4941 -6.4941 -6.4939 -6.4939 -6.4849 -6.4849 -6.4848 -6.4848 -6.4744 -6.4744 -6.4743 -6.4743 -6.4244 -6.4244 -6.4243 -6.4243 -6.3481 -6.3481 -6.3479 -6.3479 -6.3324 -6.3324 -6.3323 -6.3323 -3.9011 -3.9011 -3.6588 -3.6588 -3.5308 -3.5308 -3.2240 -3.2240 1.8445 1.8445 2.4556 2.4556 3.9242 3.9242 5.1822 5.1822 6.1314 6.1314 6.2250 6.2250 6.5160 6.5160 6.6312 6.6312 6.7048 6.7048 6.8722 6.8722 7.0275 7.0275 7.1301 7.1301 7.2570 7.2570 8.4995 8.4995 10.0372 10.0372 10.2289 10.2289 10.2861 10.2861 10.6255 10.6255 10.7947 10.7947 10.8405 10.8405 10.9213 10.9213 11.2752 11.2752 11.3609 11.3613 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 k = 0.0000 0.1155 0.0779 ( 7404 PWs) bands (ev): -32.7318 -32.7318 -32.7318 -32.7318 -14.0151 -14.0151 -14.0151 -14.0151 -13.6623 -13.6623 -13.6623 -13.6623 -13.5804 -13.5804 -13.5804 -13.5804 -6.9694 -6.9694 -6.9694 -6.9694 -6.9185 -6.9185 -6.9185 -6.9185 -6.9087 -6.9087 -6.9087 -6.9087 -6.8933 -6.8933 -6.8932 -6.8932 -6.4941 -6.4941 -6.4940 -6.4940 -6.4849 -6.4849 -6.4848 -6.4848 -6.4745 -6.4745 -6.4744 -6.4744 -6.4244 -6.4244 -6.4243 -6.4243 -6.3481 -6.3481 -6.3480 -6.3480 -6.3324 -6.3324 -6.3323 -6.3323 -3.8646 -3.8646 -3.7631 -3.7631 -3.4107 -3.4107 -3.2770 -3.2770 1.9629 1.9629 2.2547 2.2547 4.2402 4.2402 4.8347 4.8347 6.2381 6.2381 6.2951 6.2951 6.4225 6.4225 6.4738 6.4738 6.7322 6.7322 6.8064 6.8064 7.1091 7.1091 7.2135 7.2135 7.5654 7.5654 8.1974 8.1974 10.0105 10.0105 10.1257 10.1257 10.4777 10.4777 10.6534 10.6534 10.8462 10.8462 10.8939 10.8939 10.9900 10.9900 11.1274 11.1275 11.2335 11.2335 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 k = 0.0000 0.2309-0.0000 ( 7387 PWs) bands (ev): -32.7283 -32.7283 -32.7283 -32.7283 -14.0233 -14.0233 -14.0233 -14.0233 -13.6730 -13.6730 -13.6730 -13.6730 -13.6026 -13.6026 -13.6026 -13.6026 -6.9688 -6.9688 -6.9686 -6.9686 -6.9201 -6.9201 -6.9199 -6.9199 -6.9121 -6.9121 -6.9119 -6.9119 -6.8939 -6.8939 -6.8936 -6.8936 -6.5057 -6.5057 -6.5051 -6.5051 -6.4871 -6.4871 -6.4867 -6.4867 -6.4728 -6.4728 -6.4726 -6.4726 -6.4216 -6.4216 -6.4215 -6.4215 -6.3534 -6.3534 -6.3528 -6.3528 -6.3204 -6.3204 -6.3202 -6.3202 -3.5481 -3.5481 -3.3490 -3.3490 -3.1909 -3.1909 -2.9412 -2.9412 2.0479 2.0479 2.4049 2.4049 4.1094 4.1094 4.3422 4.3422 4.8097 4.8097 5.1146 5.1146 5.1525 5.1525 6.2496 6.2496 6.3499 6.3499 6.5414 6.5414 6.5701 6.5701 6.8058 6.8058 7.1978 7.1978 7.8889 7.8889 9.8731 9.8731 9.9881 9.9881 10.1114 10.1114 10.3711 10.3711 10.6568 10.6568 10.9945 10.9945 11.0759 11.0760 11.5286 11.5286 11.7246 11.7251 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 k = 0.0000 0.2309 0.0779 ( 7374 PWs) bands (ev): -32.7283 -32.7283 -32.7283 -32.7283 -14.0233 -14.0233 -14.0232 -14.0232 -13.6730 -13.6730 -13.6730 -13.6730 -13.6026 -13.6026 -13.6026 -13.6026 -6.9688 -6.9688 -6.9686 -6.9686 -6.9200 -6.9200 -6.9199 -6.9199 -6.9120 -6.9120 -6.9119 -6.9119 -6.8938 -6.8938 -6.8937 -6.8937 -6.5055 -6.5055 -6.5052 -6.5052 -6.4869 -6.4869 -6.4867 -6.4867 -6.4727 -6.4727 -6.4727 -6.4727 -6.4216 -6.4216 -6.4215 -6.4215 -6.3532 -6.3532 -6.3529 -6.3529 -6.3203 -6.3203 -6.3203 -6.3203 -3.5161 -3.5161 -3.4290 -3.4290 -3.0986 -3.0986 -2.9861 -2.9861 2.1272 2.1272 2.3038 2.3038 4.1727 4.1727 4.2847 4.2847 4.8666 4.8666 4.9817 4.9817 5.4304 5.4304 5.9099 5.9099 6.3754 6.3754 6.4479 6.4479 6.6743 6.6743 6.7689 6.7689 7.4726 7.4726 7.7852 7.7852 9.9296 9.9296 10.0347 10.0347 10.0473 10.0473 10.2711 10.2711 10.7008 10.7008 11.0235 11.0235 11.1806 11.1806 11.4596 11.4596 11.4792 11.4792 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 k = 0.0000 0.3464-0.0000 ( 7386 PWs) bands (ev): -32.7241 -32.7241 -32.7240 -32.7240 -14.0369 -14.0369 -14.0369 -14.0369 -13.6899 -13.6899 -13.6899 -13.6899 -13.6221 -13.6221 -13.6221 -13.6221 -6.9679 -6.9679 -6.9675 -6.9675 -6.9236 -6.9236 -6.9230 -6.9230 -6.9170 -6.9170 -6.9167 -6.9167 -6.8944 -6.8944 -6.8940 -6.8940 -6.5170 -6.5170 -6.5160 -6.5160 -6.4886 -6.4886 -6.4879 -6.4879 -6.4714 -6.4714 -6.4713 -6.4713 -6.4179 -6.4179 -6.4178 -6.4178 -6.3574 -6.3574 -6.3564 -6.3564 -6.3082 -6.3082 -6.3080 -6.3080 -3.0057 -3.0057 -2.8705 -2.8705 -2.6786 -2.6786 -2.5130 -2.5130 1.9231 1.9231 2.0206 2.0206 3.1514 3.1514 3.3357 3.3357 3.9719 3.9719 4.5546 4.5546 4.9961 4.9961 5.9523 5.9523 6.0871 6.0871 6.1178 6.1178 6.2149 6.2149 6.4097 6.4097 6.9108 6.9108 7.3948 7.3948 9.3845 9.3845 9.5816 9.5816 9.9143 9.9143 10.1344 10.1344 10.1802 10.1802 10.3562 10.3562 11.2979 11.2979 11.6827 11.6827 11.8183 11.8184 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 k = 0.0000 0.3464 0.0779 ( 7387 PWs) bands (ev): -32.7241 -32.7241 -32.7240 -32.7240 -14.0369 -14.0369 -14.0369 -14.0369 -13.6899 -13.6899 -13.6899 -13.6899 -13.6221 -13.6221 -13.6221 -13.6221 -6.9679 -6.9679 -6.9676 -6.9676 -6.9234 -6.9234 -6.9231 -6.9231 -6.9169 -6.9169 -6.9167 -6.9167 -6.8943 -6.8943 -6.8941 -6.8941 -6.5167 -6.5167 -6.5163 -6.5163 -6.4884 -6.4884 -6.4881 -6.4881 -6.4714 -6.4714 -6.4713 -6.4713 -6.4179 -6.4179 -6.4179 -6.4179 -6.3572 -6.3572 -6.3567 -6.3567 -6.3081 -6.3081 -6.3081 -6.3081 -2.9815 -2.9815 -2.9188 -2.9188 -2.6227 -2.6227 -2.5448 -2.5448 1.9465 1.9465 1.9951 1.9951 3.1975 3.1975 3.2892 3.2892 4.0584 4.0584 4.3031 4.3031 5.3493 5.3493 5.8386 5.8386 5.9776 5.9776 6.0464 6.0464 6.2896 6.2896 6.3757 6.3757 7.0594 7.0594 7.2887 7.2887 9.4340 9.4340 9.5271 9.5271 9.9236 9.9236 10.0211 10.0211 10.4030 10.4030 10.4633 10.4633 11.3952 11.3952 11.4037 11.4038 11.6009 11.6009 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 k = 0.0000 0.4619-0.0000 ( 7388 PWs) bands (ev): -32.7206 -32.7206 -32.7206 -32.7206 -14.0510 -14.0510 -14.0510 -14.0510 -13.7059 -13.7059 -13.7059 -13.7059 -13.6319 -13.6319 -13.6318 -13.6318 -6.9669 -6.9669 -6.9663 -6.9663 -6.9296 -6.9296 -6.9283 -6.9283 -6.9197 -6.9197 -6.9193 -6.9193 -6.8947 -6.8947 -6.8941 -6.8941 -6.5245 -6.5245 -6.5231 -6.5231 -6.4893 -6.4893 -6.4884 -6.4884 -6.4707 -6.4707 -6.4704 -6.4704 -6.4146 -6.4146 -6.4143 -6.4143 -6.3597 -6.3597 -6.3585 -6.3585 -6.2993 -6.2993 -6.2989 -6.2989 -2.3976 -2.3976 -2.3225 -2.3225 -2.1313 -2.1313 -2.0419 -2.0419 1.1689 1.1689 1.3004 1.3004 2.1016 2.1016 2.3235 2.3235 4.1753 4.1753 4.5459 4.5459 5.4976 5.4976 5.6615 5.6615 5.8363 5.8363 5.9445 5.9445 5.9987 5.9987 6.1586 6.1586 6.2423 6.2423 6.9828 6.9828 9.1428 9.1428 9.2888 9.2888 9.4092 9.4092 9.6394 9.6394 10.0022 10.0022 10.6039 10.6039 11.3843 11.3843 11.3868 11.3869 11.5025 11.5025 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 k = 0.0000 0.4619 0.0779 ( 7400 PWs) bands (ev): -32.7206 -32.7206 -32.7206 -32.7206 -14.0510 -14.0510 -14.0510 -14.0510 -13.7059 -13.7059 -13.7059 -13.7059 -13.6319 -13.6319 -13.6319 -13.6319 -6.9668 -6.9668 -6.9664 -6.9664 -6.9293 -6.9293 -6.9287 -6.9287 -6.9196 -6.9196 -6.9194 -6.9194 -6.8946 -6.8946 -6.8942 -6.8942 -6.5242 -6.5242 -6.5235 -6.5235 -6.4891 -6.4891 -6.4886 -6.4886 -6.4706 -6.4706 -6.4705 -6.4705 -6.4146 -6.4146 -6.4144 -6.4144 -6.3594 -6.3594 -6.3588 -6.3588 -6.2992 -6.2992 -6.2990 -6.2990 -2.3827 -2.3827 -2.3464 -2.3464 -2.1038 -2.1038 -2.0605 -2.0605 1.1978 1.1978 1.2628 1.2628 2.1601 2.1601 2.2701 2.2701 4.2542 4.2542 4.4347 4.4347 5.6105 5.6105 5.6894 5.6894 5.7624 5.7624 5.8331 5.8331 6.0276 6.0276 6.1214 6.1214 6.4681 6.4681 6.8099 6.8099 9.1524 9.1524 9.2508 9.2508 9.5627 9.5627 9.7683 9.7683 9.9297 9.9297 10.3031 10.3031 11.4744 11.4744 11.4956 11.4956 11.6177 11.6177 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 k = 0.0000-0.5774 0.0000 ( 7394 PWs) bands (ev): -32.7193 -32.7193 -32.7193 -32.7193 -14.0571 -14.0571 -14.0571 -14.0571 -13.7122 -13.7122 -13.7122 -13.7122 -13.6345 -13.6345 -13.6345 -13.6345 -6.9664 -6.9664 -6.9656 -6.9656 -6.9328 -6.9328 -6.9312 -6.9312 -6.9203 -6.9203 -6.9199 -6.9199 -6.8948 -6.8948 -6.8941 -6.8941 -6.5271 -6.5271 -6.5256 -6.5256 -6.4895 -6.4895 -6.4884 -6.4884 -6.4706 -6.4706 -6.4701 -6.4701 -6.4132 -6.4132 -6.4129 -6.4129 -6.3605 -6.3605 -6.3591 -6.3591 -6.2959 -6.2959 -6.2956 -6.2956 -2.0911 -2.0911 -2.0080 -2.0080 -1.8783 -1.8783 -1.7844 -1.7844 0.7219 0.7219 0.8974 0.8974 1.6316 1.6316 1.9138 1.9138 4.5354 4.5354 4.6324 4.6324 5.5565 5.5565 5.7412 5.7412 5.7745 5.7745 5.7943 5.7943 5.8575 5.8575 5.9347 5.9347 6.0725 6.0725 6.7674 6.7674 9.0261 9.0261 9.0497 9.0497 9.2911 9.2911 9.4928 9.4928 9.9645 9.9645 10.7651 10.7651 11.2776 11.2776 11.3808 11.3808 11.6517 11.6518 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.0779 ( 7392 PWs) bands (ev): -32.7193 -32.7193 -32.7193 -32.7193 -14.0571 -14.0571 -14.0571 -14.0571 -13.7122 -13.7122 -13.7122 -13.7122 -13.6345 -13.6345 -13.6345 -13.6345 -6.9662 -6.9662 -6.9658 -6.9658 -6.9324 -6.9324 -6.9316 -6.9316 -6.9202 -6.9202 -6.9200 -6.9200 -6.8947 -6.8947 -6.8943 -6.8943 -6.5268 -6.5268 -6.5260 -6.5260 -6.4892 -6.4892 -6.4886 -6.4886 -6.4704 -6.4704 -6.4703 -6.4703 -6.4131 -6.4131 -6.4129 -6.4129 -6.3601 -6.3601 -6.3595 -6.3595 -6.2959 -6.2959 -6.2956 -6.2956 -2.0757 -2.0757 -2.0367 -2.0367 -1.8469 -1.8469 -1.8025 -1.8025 0.7584 0.7584 0.8443 0.8443 1.7101 1.7101 1.8493 1.8493 4.5587 4.5587 4.6074 4.6074 5.5848 5.5848 5.6618 5.6618 5.7374 5.7374 5.7591 5.7591 5.9354 5.9354 6.0325 6.0325 6.1740 6.1740 6.5554 6.5554 9.0896 9.0896 9.1782 9.1782 9.3586 9.3586 9.6678 9.6678 9.7927 9.7927 10.2093 10.2093 11.4704 11.4704 11.5031 11.5031 11.6268 11.6268 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 k = 0.1000 0.1732-0.0000 ( 7374 PWs) bands (ev): -32.7294 -32.7294 -32.7294 -32.7294 -14.0204 -14.0204 -14.0204 -14.0204 -13.6692 -13.6692 -13.6691 -13.6691 -13.5966 -13.5966 -13.5966 -13.5966 -6.9701 -6.9701 -6.9677 -6.9677 -6.9208 -6.9208 -6.9193 -6.9193 -6.9116 -6.9116 -6.9085 -6.9085 -6.8947 -6.8947 -6.8926 -6.8926 -6.5056 -6.5056 -6.4968 -6.4968 -6.4903 -6.4903 -6.4860 -6.4860 -6.4742 -6.4742 -6.4703 -6.4703 -6.4230 -6.4230 -6.4219 -6.4219 -6.3527 -6.3527 -6.3510 -6.3510 -6.3238 -6.3238 -6.3236 -6.3236 -3.6636 -3.6636 -3.4506 -3.4506 -3.3017 -3.3017 -3.0335 -3.0335 1.9967 1.9967 2.4416 2.4416 4.0930 4.0930 4.6326 4.6326 5.2137 5.2137 5.4852 5.4852 5.5007 5.5007 6.3414 6.3414 6.3575 6.3575 6.4733 6.4733 6.5907 6.5907 6.7882 6.7882 7.2183 7.2183 8.0970 8.0970 10.1289 10.1289 10.3141 10.3141 10.5209 10.5209 10.7291 10.7291 10.8181 10.8181 10.9013 10.9013 10.9189 10.9189 11.3419 11.3419 11.4542 11.4542 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 k = 0.1000 0.1732 0.0779 ( 7396 PWs) bands (ev): -32.7294 -32.7294 -32.7294 -32.7294 -14.0205 -14.0205 -14.0204 -14.0204 -13.6692 -13.6692 -13.6692 -13.6692 -13.5967 -13.5967 -13.5967 -13.5967 -6.9701 -6.9701 -6.9677 -6.9677 -6.9208 -6.9208 -6.9193 -6.9193 -6.9117 -6.9117 -6.9086 -6.9086 -6.8947 -6.8947 -6.8927 -6.8927 -6.5057 -6.5057 -6.4969 -6.4969 -6.4904 -6.4904 -6.4860 -6.4860 -6.4742 -6.4742 -6.4704 -6.4704 -6.4230 -6.4230 -6.4219 -6.4219 -6.3527 -6.3527 -6.3511 -6.3511 -6.3238 -6.3238 -6.3236 -6.3236 -3.6301 -3.6301 -3.5381 -3.5381 -3.2006 -3.2006 -3.0811 -3.0811 2.0906 2.0906 2.3085 2.3085 4.2499 4.2499 4.5118 4.5118 5.2817 5.2817 5.3968 5.3968 5.6682 5.6682 6.0367 6.0367 6.3745 6.3745 6.4294 6.4294 6.6477 6.6477 6.7319 6.7319 7.5633 7.5633 7.9588 7.9588 10.1737 10.1737 10.3374 10.3374 10.4588 10.4588 10.6716 10.6716 10.8542 10.8542 10.8767 10.8767 10.8997 10.8997 11.1003 11.1003 11.6373 11.6385 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 k = 0.1000 0.2887-0.0000 ( 7391 PWs) bands (ev): -32.7255 -32.7255 -32.7255 -32.7255 -14.0314 -14.0314 -14.0314 -14.0314 -13.6819 -13.6819 -13.6818 -13.6818 -13.6186 -13.6186 -13.6186 -13.6186 -6.9705 -6.9705 -6.9653 -6.9653 -6.9255 -6.9255 -6.9236 -6.9236 -6.9155 -6.9155 -6.9085 -6.9085 -6.8958 -6.8958 -6.8926 -6.8926 -6.5185 -6.5185 -6.5064 -6.5064 -6.4913 -6.4913 -6.4907 -6.4907 -6.4746 -6.4746 -6.4642 -6.4642 -6.4202 -6.4202 -6.4181 -6.4181 -6.3574 -6.3574 -6.3547 -6.3547 -6.3128 -6.3128 -6.3118 -6.3118 -3.2134 -3.2134 -3.0539 -3.0539 -2.8728 -2.8728 -2.6753 -2.6753 2.0912 2.0912 2.2183 2.2183 3.6519 3.6519 3.8058 3.8058 4.2471 4.2471 4.7863 4.7863 4.8958 4.8958 5.7875 5.7875 5.8379 5.8379 5.9688 5.9688 6.1584 6.1584 6.3590 6.3590 7.2282 7.2282 7.5193 7.5193 9.9965 9.9965 10.2004 10.2004 10.2777 10.2777 10.3535 10.3535 10.5951 10.5951 10.7365 10.7365 11.4776 11.4776 11.4849 11.4849 11.6604 11.6604 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 k = 0.1000 0.2887 0.0779 ( 7375 PWs) bands (ev): -32.7255 -32.7255 -32.7255 -32.7255 -14.0314 -14.0314 -14.0313 -14.0313 -13.6818 -13.6818 -13.6818 -13.6818 -13.6186 -13.6186 -13.6186 -13.6186 -6.9705 -6.9705 -6.9653 -6.9653 -6.9255 -6.9255 -6.9236 -6.9236 -6.9155 -6.9155 -6.9085 -6.9085 -6.8958 -6.8958 -6.8925 -6.8925 -6.5185 -6.5185 -6.5064 -6.5064 -6.4912 -6.4912 -6.4907 -6.4907 -6.4745 -6.4745 -6.4642 -6.4642 -6.4202 -6.4202 -6.4181 -6.4181 -6.3574 -6.3574 -6.3547 -6.3547 -6.3128 -6.3128 -6.3118 -6.3118 -3.1861 -3.1861 -3.1136 -3.1136 -2.8037 -2.8037 -2.7123 -2.7123 2.1235 2.1235 2.1872 2.1872 3.6843 3.6843 3.7610 3.7610 4.3062 4.3062 4.4910 4.4910 5.3344 5.3344 5.7505 5.7505 5.8147 5.8147 5.9157 5.9157 6.1432 6.1432 6.2024 6.2024 7.3540 7.3540 7.4843 7.4843 10.0077 10.0077 10.0961 10.0961 10.3912 10.3912 10.4592 10.4592 10.5570 10.5570 10.8347 10.8347 11.2384 11.2384 11.4997 11.4997 11.7153 11.7154 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 k = 0.1000 0.4041-0.0000 ( 7402 PWs) bands (ev): -32.7217 -32.7217 -32.7217 -32.7217 -14.0453 -14.0453 -14.0453 -14.0453 -13.6972 -13.6972 -13.6972 -13.6972 -13.6342 -13.6342 -13.6342 -13.6342 -6.9698 -6.9698 -6.9633 -6.9633 -6.9314 -6.9314 -6.9297 -6.9297 -6.9213 -6.9213 -6.9082 -6.9082 -6.8961 -6.8961 -6.8919 -6.8919 -6.5284 -6.5284 -6.5151 -6.5151 -6.4954 -6.4954 -6.4894 -6.4894 -6.4764 -6.4764 -6.4589 -6.4589 -6.4169 -6.4169 -6.4141 -6.4141 -6.3609 -6.3609 -6.3574 -6.3574 -6.3029 -6.3029 -6.3016 -6.3016 -2.6203 -2.6203 -2.5286 -2.5286 -2.3252 -2.3252 -2.2155 -2.2155 1.5577 1.5577 1.6497 1.6497 2.5891 2.5891 2.7420 2.7420 4.0581 4.0581 4.5506 4.5506 5.2979 5.2979 5.3637 5.3637 5.4414 5.4414 5.5943 5.5943 5.7544 5.7544 6.2094 6.2094 6.6584 6.6584 7.1430 7.1430 9.7013 9.7013 9.8880 9.8880 9.9712 9.9712 10.1458 10.1458 10.3522 10.3522 10.5092 10.5092 11.4995 11.4996 11.5283 11.5283 11.6803 11.6803 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 k = 0.1000 0.4041 0.0779 ( 7406 PWs) bands (ev): -32.7217 -32.7217 -32.7217 -32.7217 -14.0453 -14.0453 -14.0453 -14.0453 -13.6972 -13.6972 -13.6972 -13.6972 -13.6343 -13.6343 -13.6342 -13.6342 -6.9699 -6.9699 -6.9633 -6.9633 -6.9314 -6.9314 -6.9297 -6.9297 -6.9213 -6.9213 -6.9082 -6.9082 -6.8961 -6.8961 -6.8919 -6.8919 -6.5284 -6.5284 -6.5151 -6.5151 -6.4954 -6.4954 -6.4894 -6.4894 -6.4764 -6.4764 -6.4589 -6.4589 -6.4169 -6.4169 -6.4140 -6.4140 -6.3609 -6.3609 -6.3574 -6.3574 -6.3028 -6.3028 -6.3016 -6.3016 -2.6025 -2.6025 -2.5586 -2.5586 -2.2907 -2.2907 -2.2378 -2.2378 1.5788 1.5788 1.6246 1.6246 2.6283 2.6283 2.7044 2.7044 4.1516 4.1516 4.3841 4.3841 5.3131 5.3131 5.3551 5.3551 5.5685 5.5685 5.6220 5.6220 5.7949 5.7949 6.0485 6.0485 6.7882 6.7882 7.0207 7.0207 9.7350 9.7350 9.8252 9.8252 10.0721 10.0721 10.2371 10.2371 10.2947 10.2947 10.4857 10.4857 11.3477 11.3477 11.4958 11.4958 11.7288 11.7288 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 k = 0.1000 0.5196-0.0000 ( 7409 PWs) bands (ev): -32.7193 -32.7193 -32.7193 -32.7193 -14.0553 -14.0553 -14.0553 -14.0553 -13.7079 -13.7079 -13.7079 -13.7079 -13.6409 -13.6409 -13.6409 -13.6409 -6.9686 -6.9686 -6.9621 -6.9621 -6.9379 -6.9379 -6.9317 -6.9317 -6.9260 -6.9260 -6.9078 -6.9078 -6.8962 -6.8962 -6.8912 -6.8912 -6.5335 -6.5335 -6.5197 -6.5197 -6.4980 -6.4980 -6.4863 -6.4863 -6.4795 -6.4795 -6.4559 -6.4559 -6.4146 -6.4146 -6.4112 -6.4112 -6.3628 -6.3628 -6.3586 -6.3586 -6.2969 -6.2969 -6.2957 -6.2957 -2.1100 -2.1100 -2.0437 -2.0437 -1.8877 -1.8877 -1.8116 -1.8116 0.8752 0.8752 1.0074 1.0074 1.8031 1.8031 2.0266 2.0266 4.4250 4.4250 4.5568 4.5568 5.2070 5.2070 5.3591 5.3591 5.3979 5.3979 5.4440 5.4440 5.8309 5.8309 6.0015 6.0015 6.0986 6.0986 6.7481 6.7481 9.2932 9.2932 9.7056 9.7056 9.8868 9.8868 9.9173 9.9173 10.1888 10.1888 10.7420 10.7420 11.3633 11.3633 11.4227 11.4227 11.5506 11.5506 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 k = 0.1000 0.5196 0.0779 ( 7410 PWs) bands (ev): -32.7193 -32.7193 -32.7193 -32.7193 -14.0553 -14.0553 -14.0553 -14.0553 -13.7079 -13.7079 -13.7079 -13.7079 -13.6409 -13.6409 -13.6409 -13.6409 -6.9686 -6.9686 -6.9621 -6.9621 -6.9378 -6.9378 -6.9317 -6.9317 -6.9260 -6.9260 -6.9078 -6.9078 -6.8962 -6.8962 -6.8913 -6.8913 -6.5335 -6.5335 -6.5198 -6.5198 -6.4980 -6.4980 -6.4864 -6.4864 -6.4795 -6.4795 -6.4560 -6.4560 -6.4146 -6.4146 -6.4112 -6.4112 -6.3628 -6.3628 -6.3587 -6.3587 -6.2969 -6.2969 -6.2958 -6.2958 -2.0969 -2.0969 -2.0650 -2.0650 -1.8640 -1.8640 -1.8271 -1.8271 0.9039 0.9039 0.9692 0.9692 1.8629 1.8629 1.9738 1.9738 4.4593 4.4593 4.5258 4.5258 5.2351 5.2351 5.3098 5.3098 5.4076 5.4076 5.4359 5.4359 5.8372 5.8372 5.9265 5.9265 6.3031 6.3031 6.6048 6.6048 9.4721 9.4721 9.6958 9.6958 9.8718 9.8718 9.9830 9.9830 10.0783 10.0783 10.4128 10.4128 11.4142 11.4142 11.5997 11.5997 11.6386 11.6386 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 k = 0.2000 0.3464-0.0000 ( 7392 PWs) bands (ev): -32.7221 -32.7221 -32.7221 -32.7221 -14.0426 -14.0426 -14.0426 -14.0426 -13.6910 -13.6910 -13.6910 -13.6910 -13.6385 -13.6385 -13.6385 -13.6385 -6.9710 -6.9710 -6.9615 -6.9615 -6.9334 -6.9334 -6.9324 -6.9324 -6.9187 -6.9187 -6.9027 -6.9027 -6.8972 -6.8972 -6.8905 -6.8905 -6.5306 -6.5306 -6.5107 -6.5107 -6.4979 -6.4979 -6.4954 -6.4954 -6.4741 -6.4741 -6.4541 -6.4541 -6.4179 -6.4179 -6.4137 -6.4137 -6.3620 -6.3620 -6.3570 -6.3570 -6.3045 -6.3045 -6.3027 -6.3027 -2.7026 -2.7026 -2.6027 -2.6027 -2.3981 -2.3981 -2.2782 -2.2782 1.7627 1.7627 1.8040 1.8040 2.8860 2.8860 2.9818 2.9818 4.1442 4.1442 4.7150 4.7150 4.8904 4.8904 5.0476 5.0476 5.2165 5.2165 5.3277 5.3277 5.3705 5.3705 6.2566 6.2566 6.9225 6.9225 7.1334 7.1334 9.9175 9.9175 10.1734 10.1734 10.4190 10.4190 10.8084 10.8084 10.8423 10.8423 11.0892 11.0892 11.1490 11.1490 11.4870 11.4870 11.6840 11.6840 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 k = 0.2000 0.3464 0.0779 ( 7398 PWs) bands (ev): -32.7221 -32.7221 -32.7221 -32.7221 -14.0426 -14.0426 -14.0426 -14.0426 -13.6910 -13.6910 -13.6910 -13.6910 -13.6385 -13.6385 -13.6385 -13.6385 -6.9710 -6.9710 -6.9615 -6.9615 -6.9334 -6.9334 -6.9324 -6.9324 -6.9187 -6.9187 -6.9027 -6.9027 -6.8972 -6.8972 -6.8906 -6.8906 -6.5306 -6.5306 -6.5107 -6.5107 -6.4979 -6.4979 -6.4954 -6.4954 -6.4741 -6.4741 -6.4541 -6.4541 -6.4179 -6.4179 -6.4137 -6.4137 -6.3620 -6.3620 -6.3571 -6.3571 -6.3045 -6.3045 -6.3027 -6.3027 -2.6835 -2.6835 -2.6359 -2.6359 -2.3599 -2.3599 -2.3024 -2.3024 1.7724 1.7724 1.7930 1.7930 2.9112 2.9112 2.9591 2.9591 4.2407 4.2407 4.5039 4.5039 4.8973 4.8973 4.9395 4.9395 5.3225 5.3225 5.3578 5.3578 5.6233 5.6233 6.0664 6.0664 6.9716 6.9716 7.0766 7.0766 9.9618 9.9618 10.0878 10.0878 10.5806 10.5806 10.8110 10.8110 10.9078 10.9078 11.0644 11.0644 11.1678 11.1678 11.3855 11.3855 11.6946 11.6946 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 k = 0.2000 0.4619-0.0000 ( 7408 PWs) bands (ev): -32.7193 -32.7193 -32.7193 -32.7193 -14.0525 -14.0525 -14.0525 -14.0525 -13.6983 -13.6983 -13.6983 -13.6983 -13.6538 -13.6538 -13.6538 -13.6538 -6.9695 -6.9695 -6.9587 -6.9587 -6.9414 -6.9414 -6.9389 -6.9389 -6.9226 -6.9226 -6.8996 -6.8996 -6.8965 -6.8965 -6.8881 -6.8881 -6.5384 -6.5384 -6.5154 -6.5154 -6.5037 -6.5037 -6.4968 -6.4968 -6.4742 -6.4742 -6.4469 -6.4469 -6.4155 -6.4155 -6.4097 -6.4097 -6.3656 -6.3656 -6.3589 -6.3589 -6.2981 -6.2981 -6.2963 -6.2963 -2.1381 -2.1381 -2.0988 -2.0988 -1.9006 -1.9006 -1.8555 -1.8555 1.1563 1.1563 1.2046 1.2046 2.1523 2.1523 2.2333 2.2333 4.1901 4.1901 4.3593 4.3593 4.6655 4.6655 4.6965 4.6965 4.8999 4.8999 5.0856 5.0856 5.7394 5.7394 6.1836 6.1836 6.3022 6.3022 6.7216 6.7216 9.6626 9.6626 10.0937 10.0937 10.3972 10.3972 10.5602 10.5602 10.7314 10.7314 11.1471 11.1471 11.2066 11.2066 11.7892 11.7893 11.8376 11.8376 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 k = 0.2000 0.4619 0.0779 ( 7408 PWs) bands (ev): -32.7193 -32.7193 -32.7193 -32.7193 -14.0525 -14.0525 -14.0524 -14.0524 -13.6983 -13.6983 -13.6983 -13.6983 -13.6538 -13.6538 -13.6538 -13.6538 -6.9695 -6.9695 -6.9587 -6.9587 -6.9414 -6.9414 -6.9389 -6.9389 -6.9226 -6.9226 -6.8996 -6.8996 -6.8965 -6.8965 -6.8881 -6.8881 -6.5384 -6.5384 -6.5155 -6.5155 -6.5037 -6.5037 -6.4968 -6.4968 -6.4742 -6.4742 -6.4469 -6.4469 -6.4155 -6.4155 -6.4097 -6.4097 -6.3656 -6.3656 -6.3589 -6.3589 -6.2981 -6.2981 -6.2963 -6.2963 -2.1295 -2.1295 -2.1101 -2.1101 -1.8878 -1.8878 -1.8655 -1.8655 1.1678 1.1678 1.1920 1.1920 2.1725 2.1725 2.2132 2.2132 4.2311 4.2311 4.3165 4.3165 4.6979 4.6979 4.7282 4.7282 4.8893 4.8893 4.9664 4.9664 5.8821 5.8821 6.0831 6.0831 6.4192 6.4192 6.6249 6.6249 9.7313 9.7313 9.9349 9.9349 10.4541 10.4541 10.5449 10.5449 10.8686 10.8686 11.0524 11.0524 11.3556 11.3556 11.5897 11.5897 11.8449 11.8449 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 k = 0.2000 0.5774-0.0000 ( 7422 PWs) bands (ev): -32.7182 -32.7182 -32.7182 -32.7182 -14.0564 -14.0564 -14.0564 -14.0564 -13.7015 -13.7015 -13.7014 -13.7014 -13.6591 -13.6591 -13.6591 -13.6591 -6.9682 -6.9682 -6.9578 -6.9578 -6.9457 -6.9457 -6.9408 -6.9408 -6.9244 -6.9244 -6.8994 -6.8994 -6.8953 -6.8953 -6.8871 -6.8871 -6.5410 -6.5410 -6.5173 -6.5173 -6.5060 -6.5060 -6.4970 -6.4970 -6.4746 -6.4746 -6.4445 -6.4445 -6.4145 -6.4145 -6.4079 -6.4079 -6.3670 -6.3670 -6.3596 -6.3596 -6.2957 -6.2957 -6.2940 -6.2940 -1.8638 -1.8638 -1.8156 -1.8156 -1.6811 -1.6811 -1.6289 -1.6289 0.8132 0.8132 0.8852 0.8852 1.7993 1.7993 1.9269 1.9269 4.0010 4.0010 4.1939 4.1939 4.5006 4.5006 4.7392 4.7392 5.0864 5.0864 5.2311 5.2311 5.9013 5.9013 6.0329 6.0329 6.0841 6.0841 6.4155 6.4155 9.4870 9.4870 10.0852 10.0852 10.2661 10.2661 10.4336 10.4336 10.6954 10.6954 11.1053 11.1053 11.4381 11.4381 11.9499 11.9499 12.0282 12.0282 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 k = 0.2000 0.5774 0.0779 ( 7409 PWs) bands (ev): -32.7182 -32.7182 -32.7182 -32.7182 -14.0564 -14.0564 -14.0564 -14.0564 -13.7014 -13.7014 -13.7014 -13.7014 -13.6591 -13.6591 -13.6591 -13.6591 -6.9682 -6.9682 -6.9578 -6.9578 -6.9457 -6.9457 -6.9408 -6.9408 -6.9243 -6.9243 -6.8994 -6.8994 -6.8953 -6.8953 -6.8870 -6.8870 -6.5410 -6.5410 -6.5173 -6.5173 -6.5059 -6.5059 -6.4970 -6.4970 -6.4746 -6.4746 -6.4444 -6.4444 -6.4145 -6.4145 -6.4079 -6.4079 -6.3670 -6.3670 -6.3596 -6.3596 -6.2957 -6.2957 -6.2940 -6.2940 -1.8539 -1.8539 -1.8305 -1.8305 -1.6652 -1.6652 -1.6397 -1.6397 0.8298 0.8298 0.8658 0.8658 1.8320 1.8320 1.8960 1.8960 4.0372 4.0372 4.1297 4.1297 4.5756 4.5756 4.6898 4.6898 5.1255 5.1255 5.2018 5.2018 5.8655 5.8655 5.9512 5.9512 6.2321 6.2321 6.3820 6.3820 9.5803 9.5803 9.8477 9.8477 10.3350 10.3350 10.4101 10.4101 10.8857 10.8857 11.0550 11.0550 11.5976 11.5976 11.6708 11.6708 11.9375 11.9376 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 k = 0.3000 0.5196-0.0000 ( 7422 PWs) bands (ev): -32.7178 -32.7178 -32.7178 -32.7178 -14.0562 -14.0562 -14.0562 -14.0562 -13.6926 -13.6926 -13.6926 -13.6926 -13.6730 -13.6730 -13.6730 -13.6730 -6.9671 -6.9671 -6.9555 -6.9555 -6.9493 -6.9493 -6.9447 -6.9447 -6.9238 -6.9238 -6.8987 -6.8987 -6.8923 -6.8923 -6.8850 -6.8850 -6.5438 -6.5438 -6.5165 -6.5165 -6.5091 -6.5091 -6.5014 -6.5014 -6.4726 -6.4726 -6.4401 -6.4401 -6.4145 -6.4145 -6.4065 -6.4065 -6.3689 -6.3689 -6.3602 -6.3602 -6.2955 -6.2955 -6.2936 -6.2936 -1.7534 -1.7534 -1.7477 -1.7477 -1.5848 -1.5848 -1.5790 -1.5790 0.8630 0.8630 0.8706 0.8706 1.9074 1.9074 1.9175 1.9175 3.6281 3.6281 3.9308 3.9308 4.0515 4.0515 4.4321 4.4321 5.1237 5.1237 5.3772 5.3772 5.9358 5.9358 6.0467 6.0467 6.1471 6.1471 6.2128 6.2128 9.7440 9.7440 9.8927 9.8927 9.9376 9.9376 10.6424 10.6424 11.1664 11.1664 11.2952 11.2952 11.8782 11.8782 12.1388 12.1388 12.1955 12.1955 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 k = 0.3000 0.5196 0.0779 ( 7426 PWs) bands (ev): -32.7178 -32.7178 -32.7178 -32.7178 -14.0562 -14.0562 -14.0562 -14.0562 -13.6926 -13.6926 -13.6926 -13.6926 -13.6731 -13.6731 -13.6730 -13.6730 -6.9671 -6.9671 -6.9555 -6.9555 -6.9493 -6.9493 -6.9447 -6.9447 -6.9238 -6.9238 -6.8987 -6.8987 -6.8923 -6.8923 -6.8850 -6.8850 -6.5438 -6.5438 -6.5165 -6.5165 -6.5091 -6.5091 -6.5014 -6.5014 -6.4726 -6.4726 -6.4401 -6.4401 -6.4145 -6.4145 -6.4065 -6.4065 -6.3690 -6.3690 -6.3602 -6.3602 -6.2955 -6.2955 -6.2936 -6.2936 -1.7521 -1.7521 -1.7491 -1.7491 -1.5835 -1.5835 -1.5802 -1.5802 0.8637 0.8637 0.8699 0.8699 1.9076 1.9076 1.9171 1.9171 3.6724 3.6724 3.7973 3.7973 4.2036 4.2036 4.3664 4.3664 5.1833 5.1833 5.3119 5.3119 5.9000 5.9000 6.0065 6.0065 6.1846 6.1846 6.2693 6.2693 9.7358 9.7358 9.8125 9.8125 10.0843 10.0843 10.4193 10.4193 11.3297 11.3297 11.4648 11.4648 11.6718 11.6718 11.8388 11.8388 12.2790 12.2790 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 8.9116 ev ! total energy = -890.87751228 Ry Harris-Foulkes estimate = -890.87751228 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -510.87570364 Ry hartree contribution = 325.67816307 Ry xc contribution = -216.11459485 Ry ewald contribution = -489.56537677 Ry smearing contrib. (-TS) = -0.00000009 Ry convergence has been achieved in 10 iterations Writing output data file CaxGaPx2.save init_run : 3.58s CPU 3.73s WALL ( 1 calls) electrons : 140.14s CPU 141.89s WALL ( 1 calls) Called by init_run: wfcinit : 3.15s CPU 3.22s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 124.13s CPU 125.55s WALL ( 11 calls) sum_band : 14.51s CPU 14.78s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 1.48s CPU 1.51s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.25s WALL ( 644 calls) cegterg : 121.00s CPU 122.19s WALL ( 308 calls) Called by sum_band: sum_band:bec : 3.65s CPU 3.65s WALL ( 308 calls) addusdens : 0.67s CPU 0.68s WALL ( 11 calls) Called by *egterg: h_psi : 57.94s CPU 59.11s WALL ( 1942 calls) s_psi : 6.72s CPU 6.71s WALL ( 1942 calls) g_psi : 0.10s CPU 0.07s WALL ( 1606 calls) cdiaghg : 46.60s CPU 46.73s WALL ( 1886 calls) cegterg:over : 5.07s CPU 5.06s WALL ( 1606 calls) cegterg:upda : 3.39s CPU 3.45s WALL ( 1606 calls) cegterg:last : 1.04s CPU 1.05s WALL ( 308 calls) cdiaghg:chol : 2.11s CPU 2.14s WALL ( 1886 calls) cdiaghg:inve : 1.60s CPU 1.59s WALL ( 1886 calls) cdiaghg:para : 3.16s CPU 3.20s WALL ( 3772 calls) Called by h_psi: h_psi:vloc : 43.66s CPU 44.72s WALL ( 1942 calls) h_psi:vnl : 14.16s CPU 14.26s WALL ( 1942 calls) add_vuspsi : 7.47s CPU 7.55s WALL ( 1942 calls) General routines calbec : 9.00s CPU 9.02s WALL ( 2250 calls) fft : 0.14s CPU 0.12s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 48.99s CPU 50.16s WALL ( 458248 calls) interpolate : 0.08s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 37.41s CPU 38.21s WALL ( 458671 calls) PWSCF : 2m32.06s CPU 2m37.02s WALL This run was terminated on: 5:48: 3 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=