Program PWSCF v.5.4.0 starts on 3Aug2017 at 19: 7:16 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 25 15 4 5001 2375 370 Max 26 16 5 5018 2422 407 Sum 913 559 163 180325 86365 13897 bravais-lattice index = 14 lattice parameter (alat) = 6.3202 a.u. unit-cell volume = 1804.9116 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.320189 celldm(2)= 1.000000 celldm(3)= 8.255345 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 8.255345 ) 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 0.121134 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 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 ) ( 4.1276723 ) 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 ) ( 4.1276723 ) 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 ) ( 4.1276723 ) 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 ) ( 4.1276723 ) 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 ) ( 4.1276723 ) 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 ) ( 4.1276723 ) 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 ) ( 4.1276723 ) 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 ) ( 4.1276723 ) 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 ) ( 4.1276723 ) 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 ) ( 4.1276723 ) 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 ) ( 4.1276723 ) 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 ) ( 4.1276723 ) 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 0.0403779), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0403779), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0403779), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0403779), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0403779), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0403779), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0403779), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0403779), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0403779), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0403779), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0403779), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0403779), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0403779), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0403779), 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: 180325 G-vectors FFT dimensions: ( 40, 40, 320) Smooth grid: 86365 G-vectors FFT dimensions: ( 30, 30, 240) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 658, 98) NL pseudopotentials 2.21 Mb ( 329, 440) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5005) G-vector shells 0.02 Mb ( 2384) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.94 Mb ( 658, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.32 Mb ( 440, 2, 98) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 81.97302, renormalised to 82.00000 Starting wfc are 236 randomized atomic wfcs total cpu time spent up to now is 16.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 37.2 secs total energy = -210.70571603 Ry Harris-Foulkes estimate = -215.26867327 Ry estimated scf accuracy < 6.22676870 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-03, avg # of iterations = 5.6 total cpu time spent up to now is 66.1 secs total energy = -202.21238254 Ry Harris-Foulkes estimate = -218.13836266 Ry estimated scf accuracy < 72.64926143 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-03, avg # of iterations = 8.4 total cpu time spent up to now is 97.8 secs total energy = -199.71592728 Ry Harris-Foulkes estimate = -224.60457443 Ry estimated scf accuracy < 305.30368453 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-03, avg # of iterations = 5.6 total cpu time spent up to now is 126.5 secs total energy = -212.82373548 Ry Harris-Foulkes estimate = -214.53856722 Ry estimated scf accuracy < 6.80894313 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-03, avg # of iterations = 3.4 total cpu time spent up to now is 143.8 secs total energy = -213.57217251 Ry Harris-Foulkes estimate = -213.66801623 Ry estimated scf accuracy < 0.70803171 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-04, avg # of iterations = 5.5 total cpu time spent up to now is 167.9 secs total energy = -213.71391325 Ry Harris-Foulkes estimate = -213.73501082 Ry estimated scf accuracy < 0.14233583 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 5.3 total cpu time spent up to now is 186.7 secs total energy = -213.70519280 Ry Harris-Foulkes estimate = -213.72246485 Ry estimated scf accuracy < 0.06692380 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.16E-05, avg # of iterations = 8.2 total cpu time spent up to now is 210.3 secs total energy = -213.71499134 Ry Harris-Foulkes estimate = -213.71686791 Ry estimated scf accuracy < 0.00696246 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-06, avg # of iterations = 10.1 total cpu time spent up to now is 241.5 secs total energy = -213.71613013 Ry Harris-Foulkes estimate = -213.71668120 Ry estimated scf accuracy < 0.00175682 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.14E-06, avg # of iterations = 3.0 total cpu time spent up to now is 258.3 secs total energy = -213.71605439 Ry Harris-Foulkes estimate = -213.71627780 Ry estimated scf accuracy < 0.00047831 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-07, avg # of iterations = 4.4 total cpu time spent up to now is 281.6 secs total energy = -213.71623436 Ry Harris-Foulkes estimate = -213.71627333 Ry estimated scf accuracy < 0.00015318 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 1.7 total cpu time spent up to now is 297.4 secs total energy = -213.71622434 Ry Harris-Foulkes estimate = -213.71624356 Ry estimated scf accuracy < 0.00005204 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-08, avg # of iterations = 3.4 total cpu time spent up to now is 318.9 secs total energy = -213.71623847 Ry Harris-Foulkes estimate = -213.71623871 Ry estimated scf accuracy < 0.00000175 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 4.3 total cpu time spent up to now is 343.3 secs total energy = -213.71623823 Ry Harris-Foulkes estimate = -213.71623946 Ry estimated scf accuracy < 0.00000293 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 2.6 total cpu time spent up to now is 363.3 secs total energy = -213.71623867 Ry Harris-Foulkes estimate = -213.71623870 Ry estimated scf accuracy < 0.00000016 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 3.7 total cpu time spent up to now is 383.0 secs total energy = -213.71623870 Ry Harris-Foulkes estimate = -213.71623870 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 4.5 total cpu time spent up to now is 408.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10779 PWs) bands (ev): -3.9524 -3.9524 -3.9475 -3.9475 -2.8360 -2.8360 -2.7705 -2.7705 -2.1409 -2.1409 -1.9751 -1.9751 -1.0353 -1.0353 -0.7109 -0.7109 -0.3279 -0.3279 -0.0686 -0.0686 3.2002 3.2002 3.5095 3.5095 4.2450 4.2450 4.8925 4.8925 5.7366 5.7366 6.4137 6.4137 6.4169 6.4169 6.4316 6.4316 6.4349 6.4349 6.5121 6.5121 6.8041 6.8041 6.8119 6.8119 6.8211 6.8211 6.8292 6.8292 7.5410 7.5410 8.1384 8.1384 8.1492 8.1492 8.1690 8.1690 8.1795 8.1795 8.4357 8.4357 8.9831 8.9831 9.0770 9.0770 9.0832 9.0832 9.1748 9.1748 9.1795 9.1795 9.5510 9.5510 9.5701 9.5701 9.6272 9.6272 9.6482 9.6482 9.7213 9.7213 10.2823 10.2823 10.4584 10.4584 10.4595 10.4595 10.4611 10.4611 10.4982 10.4982 10.5252 10.5252 11.7311 11.7316 11.7389 11.7400 11.7531 11.7545 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 0.9996 0.9996 0.9985 0.9985 0.9097 0.9097 0.6830 0.6830 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0404 ( 10708 PWs) bands (ev): -3.9511 -3.9511 -3.9487 -3.9487 -2.8213 -2.8213 -2.7888 -2.7888 -2.1009 -2.1009 -2.0188 -2.0188 -0.9662 -0.9662 -0.8123 -0.8123 -0.2396 -0.2396 -0.1178 -0.1178 3.2606 3.2606 3.4085 3.4085 4.4030 4.4030 4.7070 4.7070 5.9437 5.9437 6.3066 6.3066 6.4145 6.4145 6.4161 6.4161 6.4324 6.4324 6.4340 6.4340 6.8061 6.8061 6.8100 6.8100 6.8231 6.8231 6.8272 6.8272 7.7581 7.7581 8.1458 8.1458 8.1566 8.1566 8.1611 8.1611 8.1627 8.1627 8.1717 8.1717 9.0991 9.0991 9.1051 9.1051 9.1471 9.1471 9.1528 9.1528 9.2288 9.2288 9.5560 9.5560 9.5739 9.5739 9.5925 9.5925 9.6155 9.6155 9.6311 9.6311 10.3538 10.3538 10.4389 10.4389 10.4587 10.4587 10.4592 10.4592 10.5002 10.5002 10.5113 10.5113 11.7329 11.7330 11.7369 11.7372 11.7558 11.7584 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 0.9995 0.9995 0.9980 0.9980 0.9923 0.9923 0.9597 0.9597 0.8834 0.8834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10707 PWs) bands (ev): -3.8151 -3.8151 -3.8111 -3.8111 -2.6828 -2.6828 -2.6261 -2.6261 -1.9884 -1.9884 -1.8402 -1.8402 -0.9381 -0.9381 -0.6496 -0.6496 -0.2860 -0.2860 -0.0649 -0.0649 3.3212 3.3212 3.5304 3.5304 4.4468 4.4468 4.9872 4.9872 5.5663 5.5663 6.3039 6.3039 6.3057 6.3057 6.4856 6.4856 6.5304 6.5304 6.5357 6.5357 6.5996 6.5996 6.6064 6.6064 6.8922 6.8922 6.9073 6.9073 7.2516 7.2516 7.4808 7.4808 7.9761 7.9761 8.0212 8.0212 8.1568 8.1568 8.3326 8.3326 8.3383 8.3383 8.5203 8.5203 8.7366 8.7366 8.7542 8.7542 8.8206 8.8206 8.9752 8.9752 9.0887 9.0887 9.1169 9.1169 9.2377 9.2377 9.5351 9.5351 10.1077 10.1077 10.1672 10.1672 10.6907 10.6907 10.7997 10.7997 10.8081 10.8081 10.9169 10.9169 11.8361 11.8361 11.8579 11.8579 12.1095 12.1128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0404 ( 10708 PWs) bands (ev): -3.8141 -3.8141 -3.8121 -3.8121 -2.6699 -2.6699 -2.6417 -2.6417 -1.9529 -1.9529 -1.8793 -1.8793 -0.8760 -0.8760 -0.7384 -0.7384 -0.2112 -0.2112 -0.1069 -0.1069 3.3654 3.3654 3.4680 3.4680 4.5629 4.5629 4.8149 4.8149 5.7546 5.7546 6.0605 6.0605 6.4381 6.4381 6.4824 6.4824 6.5317 6.5317 6.5345 6.5345 6.5884 6.5884 6.5946 6.5946 6.8960 6.8960 6.9035 6.9035 7.3277 7.3277 7.4405 7.4405 7.9869 7.9869 8.0094 8.0094 8.1556 8.1556 8.2365 8.2365 8.4298 8.4298 8.6028 8.6028 8.6229 8.6229 8.7148 8.7148 8.8505 8.8505 8.9225 8.9225 9.1607 9.1607 9.2141 9.2141 9.2370 9.2370 9.4410 9.4410 10.1264 10.1264 10.1549 10.1549 10.7437 10.7437 10.7975 10.7975 10.8104 10.8104 10.8656 10.8656 11.8425 11.8425 11.8532 11.8532 12.1100 12.1113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 10732 PWs) bands (ev): -3.4167 -3.4167 -3.4146 -3.4146 -2.2499 -2.2499 -2.2156 -2.2156 -1.5688 -1.5688 -1.4704 -1.4704 -0.6864 -0.6864 -0.4948 -0.4948 -0.2063 -0.2063 -0.0730 -0.0730 3.6040 3.6040 3.6618 3.6618 4.8878 4.8878 5.1542 5.1542 5.3277 5.3277 5.5782 5.5782 5.9411 5.9411 6.1301 6.1301 6.2461 6.2461 6.2899 6.2899 6.4281 6.4281 6.6728 6.6728 6.7485 6.7485 6.7715 6.7715 6.9501 6.9501 7.0120 7.0120 7.0744 7.0744 7.2647 7.2647 7.3421 7.3421 7.3520 7.3520 7.6038 7.6038 7.7145 7.7145 8.2946 8.2946 8.3414 8.3414 8.5562 8.5562 8.5806 8.5806 8.6285 8.6285 8.7791 8.7791 8.8895 8.8895 9.0589 9.0589 9.4089 9.4089 9.4931 9.4931 11.2433 11.2433 11.4215 11.4215 11.4434 11.4434 11.4650 11.4650 11.7827 11.7827 11.8384 11.8384 12.2833 12.2834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0404 ( 10760 PWs) bands (ev): -3.4162 -3.4162 -3.4151 -3.4151 -2.2418 -2.2418 -2.2247 -2.2247 -1.5453 -1.5453 -1.4963 -1.4963 -0.6443 -0.6443 -0.5519 -0.5519 -0.1622 -0.1622 -0.0986 -0.0986 3.6178 3.6178 3.6466 3.6466 4.9355 4.9355 5.0547 5.0547 5.4229 5.4229 5.5341 5.5341 5.9677 5.9677 6.0455 6.0455 6.3187 6.3187 6.3428 6.3428 6.4220 6.4220 6.5625 6.5625 6.7534 6.7534 6.7648 6.7648 7.0273 7.0273 7.0552 7.0552 7.0592 7.0592 7.2044 7.2044 7.3346 7.3346 7.3592 7.3592 7.6301 7.6301 7.6850 7.6850 8.3400 8.3400 8.4027 8.4027 8.4464 8.4464 8.5384 8.5384 8.6794 8.6794 8.7530 8.7530 8.9487 8.9487 9.0267 9.0267 9.4326 9.4326 9.4743 9.4743 11.2851 11.2851 11.3808 11.3808 11.4398 11.4398 11.4472 11.4472 11.7990 11.7990 11.8250 11.8250 12.3725 12.3726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 10762 PWs) bands (ev): -2.8041 -2.8041 -2.8036 -2.8036 -1.6262 -1.6262 -1.6178 -1.6178 -1.0228 -1.0228 -0.9922 -0.9922 -0.4026 -0.4026 -0.3226 -0.3226 -0.1269 -0.1269 -0.0668 -0.0668 3.8724 3.8724 3.8997 3.8997 4.2932 4.2932 4.3309 4.3309 4.9004 4.9004 4.9248 4.9248 5.2643 5.2643 5.2932 5.2932 5.8379 5.8379 5.8616 5.8616 6.1232 6.1232 6.3579 6.3579 6.4040 6.4040 6.7256 6.7256 6.7462 6.7462 6.8345 6.8345 6.8878 6.8878 6.9027 6.9027 6.9812 6.9812 7.1025 7.1025 7.3190 7.3190 7.5674 7.5674 7.9987 7.9987 8.2377 8.2377 8.2489 8.2489 8.3071 8.3071 8.3636 8.3636 8.4180 8.4180 8.5896 8.5896 8.6223 8.6223 8.6686 8.6686 8.8554 8.8554 11.6306 11.6306 11.6391 11.6391 11.9630 11.9630 12.0194 12.0194 12.2148 12.2148 12.2441 12.2441 12.5031 12.5033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.0404 ( 10760 PWs) bands (ev): -2.8040 -2.8040 -2.8037 -2.8037 -1.6242 -1.6242 -1.6199 -1.6199 -1.0154 -1.0154 -1.0001 -1.0001 -0.3850 -0.3850 -0.3458 -0.3458 -0.1085 -0.1085 -0.0792 -0.0792 3.8789 3.8789 3.8925 3.8925 4.3028 4.3028 4.3216 4.3216 4.9080 4.9080 4.9205 4.9205 5.2662 5.2662 5.2810 5.2810 5.8586 5.8586 5.8710 5.8710 6.1376 6.1376 6.2248 6.2248 6.5436 6.5436 6.6703 6.6703 6.7587 6.7587 6.7946 6.7946 6.9264 6.9264 6.9503 6.9503 6.9672 6.9672 7.0441 7.0441 7.3891 7.3891 7.5054 7.5054 8.0665 8.0665 8.2003 8.2003 8.2368 8.2368 8.2425 8.2425 8.4121 8.4121 8.4959 8.4959 8.5140 8.5140 8.5778 8.5778 8.7529 8.7529 8.8283 8.8283 11.6293 11.6293 11.6346 11.6346 11.9820 11.9820 12.0123 12.0123 12.2220 12.2220 12.2366 12.2366 12.4984 12.4984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 10782 PWs) bands (ev): -2.1028 -2.1028 -2.1023 -2.1023 -1.0400 -1.0400 -1.0202 -1.0202 -0.7286 -0.7286 -0.6807 -0.6807 -0.2240 -0.2240 -0.1544 -0.1544 0.0894 0.0894 0.1327 0.1327 3.2576 3.2576 3.2799 3.2799 3.4344 3.4344 3.5176 3.5176 4.1608 4.1608 4.3996 4.3996 4.7236 4.7236 5.0835 5.0835 5.4935 5.4935 5.7665 5.7665 6.2158 6.2158 6.3124 6.3124 6.5285 6.5285 6.6645 6.6645 6.6680 6.6680 6.7355 6.7355 6.7498 6.7498 6.9716 6.9716 7.0385 7.0385 7.0926 7.0926 7.1693 7.1693 7.4805 7.4805 7.7335 7.7335 7.7856 7.7856 7.9825 7.9825 8.1078 8.1078 8.2161 8.2161 8.2682 8.2682 8.2794 8.2794 8.4144 8.4144 8.5621 8.5621 8.7203 8.7203 11.5935 11.5935 11.6044 11.6044 11.9457 11.9457 12.1810 12.1810 12.2885 12.2885 12.7649 12.7651 12.8044 12.8052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0404 ( 10760 PWs) bands (ev): -2.1027 -2.1027 -2.1024 -2.1024 -1.0354 -1.0354 -1.0255 -1.0255 -0.7168 -0.7168 -0.6929 -0.6929 -0.2074 -0.2074 -0.1729 -0.1729 0.1019 0.1019 0.1232 0.1232 3.2620 3.2620 3.2729 3.2729 3.4550 3.4550 3.4961 3.4961 4.2082 4.2082 4.3202 4.3202 4.8226 4.8226 4.9898 4.9898 5.5746 5.5746 5.7043 5.7043 6.2481 6.2481 6.2951 6.2951 6.5441 6.5441 6.5906 6.5906 6.7345 6.7345 6.7396 6.7396 6.7721 6.7721 6.8898 6.8898 7.0527 7.0527 7.0791 7.0791 7.2649 7.2649 7.4071 7.4071 7.7477 7.7477 7.7738 7.7738 8.0559 8.0559 8.1215 8.1215 8.1671 8.1671 8.1964 8.1964 8.3288 8.3288 8.3902 8.3902 8.6176 8.6176 8.6915 8.6915 11.5933 11.5933 11.5987 11.5987 11.9887 11.9887 12.0906 12.0906 12.4058 12.4058 12.5927 12.5927 12.9282 12.9302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10824 PWs) bands (ev): -1.7039 -1.7039 -1.7030 -1.7030 -0.8338 -0.8338 -0.7697 -0.7697 -0.7521 -0.7521 -0.6757 -0.6757 -0.0830 -0.0830 -0.0533 -0.0533 0.2849 0.2849 0.3045 0.3045 2.9053 2.9053 2.9200 2.9200 2.9506 2.9506 3.0610 3.0610 3.6769 3.6769 3.9186 3.9186 4.9743 4.9743 5.4898 5.4898 5.5824 5.5824 5.6759 5.6759 5.9535 5.9535 6.3966 6.3966 6.4305 6.4305 6.5746 6.5746 6.5767 6.5767 6.5961 6.5961 6.6771 6.6771 6.9012 6.9012 7.1060 7.1060 7.2057 7.2057 7.2188 7.2188 7.4311 7.4311 7.6286 7.6286 7.6488 7.6488 7.9882 7.9882 7.9968 7.9968 8.1239 8.1239 8.1640 8.1640 8.1950 8.1950 8.2905 8.2905 8.6571 8.6571 8.8113 8.8113 11.6127 11.6127 11.6437 11.6437 11.7707 11.7707 12.0602 12.0602 12.1432 12.1432 12.8966 12.8967 13.1378 13.1378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0404 ( 10796 PWs) bands (ev): -1.7037 -1.7037 -1.7032 -1.7032 -0.8246 -0.8246 -0.7992 -0.7992 -0.7197 -0.7197 -0.6881 -0.6881 -0.0757 -0.0757 -0.0609 -0.0609 0.2901 0.2901 0.2998 0.2998 2.9069 2.9069 2.9125 2.9125 2.9785 2.9785 3.0313 3.0313 3.7358 3.7358 3.8548 3.8548 5.0727 5.0727 5.2973 5.2973 5.6508 5.6508 5.6720 5.6720 6.0772 6.0772 6.2856 6.2856 6.4472 6.4472 6.4963 6.4963 6.6308 6.6308 6.6631 6.6631 6.6888 6.6888 6.8133 6.8133 7.1969 7.1969 7.2089 7.2089 7.2228 7.2228 7.3566 7.3566 7.6362 7.6362 7.6460 7.6460 8.0149 8.0149 8.0701 8.0701 8.0778 8.0778 8.1820 8.1820 8.1921 8.1921 8.2176 8.2176 8.7083 8.7083 8.7818 8.7818 11.6221 11.6221 11.6375 11.6375 11.8028 11.8028 11.9085 11.9085 12.3662 12.3662 12.6690 12.6691 13.2601 13.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 10727 PWs) bands (ev): -3.5472 -3.5472 -3.5445 -3.5445 -2.3893 -2.3893 -2.3481 -2.3481 -1.7014 -1.7014 -1.5868 -1.5868 -0.7626 -0.7626 -0.5408 -0.5408 -0.2268 -0.2268 -0.0692 -0.0692 3.5266 3.5266 3.6059 3.6059 4.7962 4.7962 5.1292 5.1292 5.4068 5.4068 5.7889 5.7889 6.2420 6.2420 6.2945 6.2945 6.3906 6.3906 6.4217 6.4217 6.4356 6.4356 6.7440 6.7440 6.8061 6.8061 6.8216 6.8216 6.9506 6.9506 7.0063 7.0063 7.3780 7.3780 7.4216 7.4216 7.4900 7.4900 7.6674 7.6674 7.9342 7.9342 7.9784 7.9784 8.2099 8.2099 8.2770 8.2770 8.3407 8.3407 8.5073 8.5073 8.5983 8.5983 8.7850 8.7850 9.1068 9.1068 9.1879 9.1879 10.1036 10.1036 10.2811 10.2811 10.4243 10.4243 10.4365 10.4365 11.5287 11.5287 11.6761 11.6761 12.0179 12.0179 12.0482 12.0482 12.1972 12.1972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.0404 ( 10720 PWs) bands (ev): -3.5465 -3.5465 -3.5451 -3.5451 -2.3797 -2.3797 -2.3592 -2.3592 -1.6740 -1.6740 -1.6170 -1.6170 -0.7142 -0.7142 -0.6075 -0.6075 -0.1742 -0.1742 -0.0993 -0.0993 3.5452 3.5452 3.5848 3.5848 4.8570 4.8570 5.0078 5.0078 5.5376 5.5376 5.7122 5.7122 6.2594 6.2594 6.3117 6.3117 6.3263 6.3263 6.3675 6.3675 6.5747 6.5747 6.6973 6.6973 6.8174 6.8174 6.8331 6.8331 6.9413 6.9413 6.9786 6.9786 7.3866 7.3866 7.4111 7.4111 7.5435 7.5435 7.6289 7.6289 7.9354 7.9354 7.9573 7.9573 8.2354 8.2354 8.2719 8.2719 8.3857 8.3857 8.4731 8.4731 8.6292 8.6292 8.7169 8.7169 9.1437 9.1437 9.1795 9.1795 10.1415 10.1415 10.2290 10.2290 10.4305 10.4305 10.4397 10.4397 11.5679 11.5679 11.6419 11.6419 12.0183 12.0183 12.0306 12.0306 12.2385 12.2387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 10755 PWs) bands (ev): -3.0393 -3.0393 -3.0383 -3.0383 -1.8561 -1.8561 -1.8382 -1.8382 -1.2067 -1.2067 -1.1514 -1.1514 -0.4845 -0.4845 -0.3726 -0.3726 -0.1665 -0.1665 -0.0915 -0.0915 3.8119 3.8119 3.8251 3.8251 4.8594 4.8594 4.9178 4.9178 5.1910 5.1910 5.2163 5.2163 5.5184 5.5184 5.6881 5.6881 5.8587 5.8587 6.1142 6.1142 6.2385 6.2385 6.3649 6.3649 6.3813 6.3813 6.5387 6.5387 6.7756 6.7756 6.8933 6.8933 6.9147 6.9147 6.9791 6.9791 7.0928 7.0928 7.0985 7.0985 7.2927 7.2927 7.4316 7.4316 7.6581 7.6581 7.7697 7.7697 7.9804 7.9804 8.0421 8.0421 8.5587 8.5587 8.5669 8.5669 8.6292 8.6292 8.8248 8.8248 9.5946 9.5946 9.7559 9.7559 10.8611 10.8611 10.9269 10.9269 11.8093 11.8093 11.9353 11.9353 12.2301 12.2301 12.4328 12.4328 12.5254 12.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0404 ( 10760 PWs) bands (ev): -3.0391 -3.0391 -3.0385 -3.0385 -1.8518 -1.8518 -1.8428 -1.8428 -1.1934 -1.1934 -1.1658 -1.1658 -0.4598 -0.4598 -0.4053 -0.4053 -0.1424 -0.1424 -0.1063 -0.1063 3.8144 3.8144 3.8226 3.8226 4.8726 4.8726 4.9016 4.9016 5.1980 5.1980 5.2113 5.2113 5.5496 5.5496 5.6282 5.6282 5.9293 5.9293 6.0444 6.0444 6.2831 6.2831 6.3482 6.3482 6.4093 6.4093 6.4883 6.4883 6.8122 6.8122 6.8654 6.8654 6.9533 6.9533 7.0124 7.0124 7.0497 7.0497 7.0713 7.0713 7.3302 7.3302 7.3973 7.3973 7.6861 7.6861 7.7405 7.7405 8.0013 8.0013 8.0314 8.0314 8.5536 8.5536 8.5637 8.5637 8.6795 8.6795 8.7753 8.7753 9.6385 9.6385 9.7186 9.7186 10.8782 10.8782 10.9113 10.9113 11.8353 11.8353 11.8962 11.8962 12.2821 12.2821 12.3831 12.3831 12.5330 12.5330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8143 0.8143 0.0121 0.0121 0.0000 0.0000 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 ( 10785 PWs) bands (ev): -2.3684 -2.3684 -2.3675 -2.3675 -1.2202 -1.2202 -1.2171 -1.2171 -0.7412 -0.7412 -0.7284 -0.7284 -0.2596 -0.2596 -0.2183 -0.2183 -0.0485 -0.0485 -0.0172 -0.0172 3.7891 3.7891 3.8074 3.8074 3.8190 3.8190 3.8489 3.8489 4.6206 4.6206 4.8007 4.8007 4.8103 4.8103 5.0485 5.0485 5.5512 5.5512 5.7162 5.7162 6.1319 6.1319 6.3417 6.3417 6.3599 6.3599 6.4184 6.4184 6.5811 6.5811 6.6964 6.6964 6.7427 6.7427 6.8649 6.8649 6.9878 6.9878 7.0439 7.0439 7.0982 7.0982 7.1997 7.1997 7.5141 7.5141 7.6614 7.6614 7.7927 7.7927 7.8790 7.8790 7.9641 7.9641 8.2228 8.2228 8.3393 8.3393 8.4203 8.4203 9.3018 9.3018 9.3836 9.3836 11.4662 11.4662 11.5095 11.5095 11.9701 11.9701 11.9748 11.9748 12.3795 12.3795 12.6109 12.6109 12.6503 12.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.0404 ( 10776 PWs) bands (ev): -2.3684 -2.3684 -2.3675 -2.3675 -1.2198 -1.2198 -1.2175 -1.2175 -0.7381 -0.7381 -0.7316 -0.7316 -0.2503 -0.2503 -0.2296 -0.2296 -0.0396 -0.0396 -0.0240 -0.0240 3.7916 3.7916 3.7994 3.7994 3.8299 3.8299 3.8436 3.8436 4.6439 4.6439 4.7094 4.7094 4.9142 4.9142 5.0084 5.0084 5.5872 5.5872 5.6668 5.6668 6.2006 6.2006 6.3131 6.3131 6.3608 6.3608 6.3788 6.3788 6.6039 6.6039 6.6583 6.6583 6.7828 6.7828 6.8399 6.8399 7.0154 7.0154 7.0565 7.0565 7.1016 7.1016 7.1611 7.1611 7.5591 7.5591 7.6344 7.6344 7.7949 7.7949 7.8243 7.8243 8.0504 8.0504 8.1617 8.1617 8.3714 8.3714 8.4075 8.4075 9.3226 9.3226 9.3636 9.3636 11.4794 11.4794 11.5016 11.5016 11.9611 11.9611 11.9636 11.9636 12.4275 12.4275 12.5277 12.5277 12.7453 12.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 10800 PWs) bands (ev): -1.7522 -1.7522 -1.7506 -1.7506 -0.8015 -0.8015 -0.7628 -0.7628 -0.6669 -0.6669 -0.6112 -0.6112 -0.1066 -0.1066 -0.0675 -0.0675 0.2079 0.2079 0.2313 0.2313 3.0921 3.0921 3.1063 3.1063 3.1757 3.1757 3.2464 3.2464 3.9139 3.9139 4.0833 4.0833 4.9817 4.9817 5.4356 5.4356 5.4648 5.4648 5.7576 5.7576 6.0727 6.0727 6.1061 6.1061 6.1984 6.1984 6.3517 6.3517 6.4092 6.4092 6.4493 6.4493 6.7464 6.7464 6.8065 6.8065 6.9980 6.9980 7.1004 7.1004 7.1476 7.1476 7.1813 7.1813 7.5048 7.5048 7.5700 7.5700 7.6291 7.6291 7.6614 7.6614 7.9040 7.9040 8.0522 8.0522 8.1792 8.1792 8.2038 8.2038 9.2126 9.2126 9.2496 9.2496 11.7294 11.7294 11.7558 11.7558 12.0324 12.0324 12.1105 12.1105 12.5952 12.5952 12.7323 12.7323 12.9250 12.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.0404 ( 10801 PWs) bands (ev): -1.7522 -1.7522 -1.7506 -1.7506 -0.7941 -0.7941 -0.7754 -0.7754 -0.6502 -0.6502 -0.6231 -0.6231 -0.0971 -0.0971 -0.0774 -0.0774 0.2142 0.2142 0.2259 0.2259 3.0944 3.0944 3.1013 3.1013 3.1936 3.1936 3.2284 3.2284 3.9538 3.9538 4.0376 4.0376 5.0592 5.0592 5.2410 5.2410 5.6254 5.6254 5.7273 5.7273 6.0755 6.0755 6.0929 6.0929 6.2369 6.2369 6.3096 6.3096 6.4228 6.4228 6.4421 6.4421 6.7621 6.7621 6.7922 6.7922 7.0143 7.0143 7.0639 7.0639 7.1628 7.1628 7.1875 7.1875 7.5179 7.5179 7.5529 7.5529 7.6311 7.6311 7.6506 7.6506 7.9513 7.9513 8.0245 8.0245 8.1819 8.1819 8.1936 8.1936 9.2226 9.2226 9.2410 9.2410 11.7360 11.7360 11.7501 11.7501 12.0470 12.0470 12.0866 12.0866 12.6357 12.6357 12.7089 12.7089 12.9489 12.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 10759 PWs) bands (ev): -2.4650 -2.4650 -2.4638 -2.4638 -1.2916 -1.2916 -1.2878 -1.2878 -0.7492 -0.7492 -0.7407 -0.7407 -0.2281 -0.2281 -0.2055 -0.2055 -0.1327 -0.1327 -0.1160 -0.1160 3.9429 3.9429 3.9552 3.9552 4.2676 4.2676 4.2688 4.2688 4.8431 4.8431 4.8688 4.8688 5.2157 5.2157 5.2262 5.2262 5.4715 5.4715 5.4998 5.4998 5.9303 5.9303 6.1837 6.1837 6.3226 6.3226 6.3262 6.3262 6.3737 6.3737 6.5459 6.5459 6.5796 6.5796 6.7945 6.7945 6.9960 6.9960 7.0893 7.0893 7.1806 7.1806 7.2427 7.2427 7.2512 7.2512 7.3166 7.3166 7.3518 7.3518 7.3695 7.3695 8.0864 8.0864 8.2676 8.2676 8.3483 8.3483 8.6000 8.6000 10.2245 10.2245 10.2737 10.2737 10.4459 10.4459 10.6842 10.6842 12.0357 12.0357 12.0552 12.0552 12.0722 12.0722 12.4106 12.4106 12.9563 12.9564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0404 ( 10775 PWs) bands (ev): -2.4650 -2.4650 -2.4639 -2.4639 -1.2912 -1.2912 -1.2883 -1.2883 -0.7473 -0.7473 -0.7426 -0.7426 -0.2235 -0.2235 -0.2115 -0.2115 -0.1280 -0.1280 -0.1193 -0.1193 3.9442 3.9442 3.9539 3.9539 4.2677 4.2677 4.2688 4.2688 4.8493 4.8493 4.8626 4.8626 5.2160 5.2160 5.2256 5.2256 5.4774 5.4774 5.4916 5.4916 5.9751 5.9751 6.0867 6.0867 6.3204 6.3204 6.3384 6.3384 6.4767 6.4767 6.5489 6.5489 6.5788 6.5788 6.6745 6.6745 7.0937 7.0937 7.1082 7.1082 7.1671 7.1671 7.2240 7.2240 7.2524 7.2524 7.2780 7.2780 7.3629 7.3629 7.3702 7.3702 8.1105 8.1105 8.1829 8.1829 8.4509 8.4509 8.5586 8.5586 10.2218 10.2218 10.2495 10.2495 10.5185 10.5185 10.6349 10.6349 12.0004 12.0004 12.0408 12.0408 12.1852 12.1852 12.3397 12.3397 12.9657 12.9675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 10801 PWs) bands (ev): -1.8214 -1.8214 -1.8190 -1.8190 -0.7544 -0.7544 -0.7465 -0.7465 -0.5086 -0.5086 -0.4974 -0.4974 -0.0997 -0.0997 -0.0874 -0.0874 0.0498 0.0498 0.0572 0.0572 3.5931 3.5931 3.6052 3.6052 3.6147 3.6147 3.6184 3.6184 4.2595 4.2595 4.2905 4.2905 5.1533 5.1533 5.2106 5.2106 5.3334 5.3334 5.3942 5.3942 5.5849 5.5849 5.6660 5.6660 5.8889 5.8889 6.0317 6.0317 6.3269 6.3269 6.4852 6.4852 6.6411 6.6411 6.7139 6.7139 6.8870 6.8870 6.9612 6.9612 6.9999 6.9999 7.0451 7.0451 7.2605 7.2605 7.2918 7.2918 7.3808 7.3808 7.4020 7.4020 7.6104 7.6104 7.8818 7.8818 8.0863 8.0863 8.2684 8.2684 10.1145 10.1145 10.1514 10.1514 11.2407 11.2407 11.3095 11.3095 12.0097 12.0097 12.2270 12.2270 12.3708 12.3708 12.5642 12.5642 12.8035 12.8035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.0404 ( 10793 PWs) bands (ev): -1.8214 -1.8214 -1.8190 -1.8190 -0.7540 -0.7540 -0.7470 -0.7470 -0.5069 -0.5069 -0.4991 -0.4991 -0.0969 -0.0969 -0.0904 -0.0904 0.0516 0.0516 0.0556 0.0556 3.5957 3.5957 3.6016 3.6016 3.6158 3.6158 3.6182 3.6182 4.2671 4.2671 4.2826 4.2826 5.1673 5.1673 5.1964 5.1964 5.3447 5.3447 5.3749 5.3749 5.6090 5.6090 5.6494 5.6494 5.9179 5.9179 5.9874 5.9874 6.3715 6.3715 6.4482 6.4482 6.6672 6.6672 6.7038 6.7038 6.9084 6.9084 6.9556 6.9556 6.9862 6.9862 7.0156 7.0156 7.2688 7.2688 7.2887 7.2887 7.3898 7.3898 7.4011 7.4011 7.6683 7.6683 7.7961 7.7961 8.1527 8.1527 8.2358 8.2358 10.1248 10.1248 10.1436 10.1436 11.2502 11.2502 11.2865 11.2865 12.0651 12.0651 12.1874 12.1874 12.4011 12.4011 12.5134 12.5134 12.8376 12.8376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10815 PWs) bands (ev): -1.4665 -1.4665 -1.4634 -1.4634 -0.5513 -0.5513 -0.5339 -0.5339 -0.5257 -0.5257 -0.5085 -0.5085 -0.0169 -0.0169 -0.0162 -0.0162 0.2009 0.2009 0.2014 0.2014 3.2894 3.2894 3.3073 3.3073 3.3196 3.3196 3.3258 3.3258 4.0404 4.0404 4.0834 4.0834 5.0333 5.0333 5.0571 5.0571 5.1814 5.1814 5.4706 5.4706 5.5275 5.5275 5.7650 5.7650 5.9972 5.9972 6.0213 6.0213 6.2934 6.2934 6.3580 6.3580 6.4521 6.4521 6.6929 6.6929 6.7871 6.7871 6.7988 6.7988 7.0269 7.0269 7.0946 7.0946 7.1098 7.1098 7.2549 7.2549 7.3369 7.3369 7.5471 7.5471 7.5812 7.5812 7.9278 7.9278 7.9594 7.9594 8.1025 8.1025 10.0193 10.0193 10.0709 10.0709 11.6343 11.6343 11.8972 11.8972 12.1991 12.1991 12.3195 12.3195 12.5096 12.5096 12.6132 12.6132 12.8967 12.8969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0404 ( 10816 PWs) bands (ev): -1.4665 -1.4665 -1.4634 -1.4634 -0.5488 -0.5488 -0.5406 -0.5406 -0.5189 -0.5189 -0.5111 -0.5111 -0.0168 -0.0168 -0.0162 -0.0162 0.2010 0.2010 0.2014 0.2014 3.2925 3.2925 3.3024 3.3024 3.3221 3.3221 3.3250 3.3250 4.0507 4.0507 4.0725 4.0725 5.0355 5.0355 5.0498 5.0498 5.2305 5.2305 5.3481 5.3481 5.6408 5.6408 5.7340 5.7340 5.9945 5.9945 6.0181 6.0181 6.3045 6.3045 6.3409 6.3409 6.5040 6.5040 6.6148 6.6148 6.7984 6.7984 6.8013 6.8013 7.0585 7.0585 7.0901 7.0901 7.1368 7.1368 7.2100 7.2100 7.3730 7.3730 7.4634 7.4634 7.6870 7.6870 7.8212 7.8212 8.0356 8.0356 8.0866 8.0866 10.0319 10.0319 10.0577 10.0577 11.6812 11.6812 11.8027 11.8027 12.3006 12.3006 12.3739 12.3739 12.4424 12.4424 12.5204 12.5204 12.9570 12.9572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.0000 ( 10827 PWs) bands (ev): -1.3668 -1.3668 -1.3631 -1.3631 -0.4396 -0.4396 -0.4296 -0.4296 -0.4197 -0.4197 -0.4088 -0.4088 0.0195 0.0195 0.0196 0.0196 0.1091 0.1091 0.1094 0.1094 3.4870 3.4870 3.5028 3.5028 3.7740 3.7740 3.7759 3.7759 4.0040 4.0040 4.0227 4.0227 4.4764 4.4764 4.4896 4.4896 5.0868 5.0868 5.1300 5.1300 5.4964 5.4964 5.6389 5.6389 5.9274 5.9274 5.9977 5.9977 6.0200 6.0200 6.0841 6.0841 6.6165 6.6165 6.6518 6.6518 6.6615 6.6615 6.7348 6.7348 7.1071 7.1071 7.1486 7.1486 7.1878 7.1878 7.2241 7.2241 7.2824 7.2824 7.4058 7.4058 7.4931 7.4931 7.5751 7.5751 7.9427 7.9427 7.9504 7.9504 10.8996 10.8996 10.9062 10.9062 11.2809 11.2809 11.2957 11.2957 12.2331 12.2331 12.3383 12.3383 12.3865 12.3865 12.4689 12.4689 12.6785 12.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.0404 ( 10838 PWs) bands (ev): -1.3668 -1.3668 -1.3631 -1.3631 -0.4396 -0.4396 -0.4297 -0.4297 -0.4196 -0.4196 -0.4089 -0.4089 0.0195 0.0195 0.0196 0.0196 0.1091 0.1091 0.1094 0.1094 3.4871 3.4871 3.5027 3.5027 3.7741 3.7741 3.7758 3.7758 4.0048 4.0048 4.0218 4.0218 4.4768 4.4768 4.4892 4.4892 5.0962 5.0962 5.1177 5.1177 5.5281 5.5281 5.5972 5.5972 5.9626 5.9626 6.0015 6.0015 6.0173 6.0173 6.0582 6.0582 6.6311 6.6311 6.6486 6.6486 6.6714 6.6714 6.7104 6.7104 7.1172 7.1172 7.1482 7.1482 7.1960 7.1960 7.2165 7.2165 7.3027 7.3027 7.3654 7.3654 7.5192 7.5192 7.5613 7.5613 7.9445 7.9445 7.9522 7.9522 10.8934 10.8934 10.8984 10.8984 11.2978 11.2978 11.3086 11.3086 12.2008 12.2008 12.2363 12.2363 12.4711 12.4712 12.4873 12.4873 12.7299 12.7301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6586 ev ! total energy = -213.71623871 Ry Harris-Foulkes estimate = -213.71623871 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 59.61489722 Ry hartree contribution = 24.83674630 Ry xc contribution = -101.73200276 Ry ewald contribution = -196.43577303 Ry smearing contrib. (-TS) = -0.00010645 Ry convergence has been achieved in 17 iterations Writing output data file Zr3Al3C5.save init_run : 22.54s CPU 14.30s WALL ( 1 calls) electrons : 605.98s CPU 392.16s WALL ( 1 calls) Called by init_run: wfcinit : 21.02s CPU 13.36s WALL ( 1 calls) potinit : 0.29s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 492.11s CPU 332.14s WALL ( 17 calls) sum_band : 104.56s CPU 54.61s WALL ( 17 calls) v_of_rho : 0.43s CPU 0.23s WALL ( 18 calls) v_h : 0.05s CPU 0.03s WALL ( 18 calls) v_xc : 0.38s CPU 0.20s WALL ( 18 calls) newd : 8.21s CPU 4.76s WALL ( 18 calls) mix_rho : 0.40s CPU 0.21s WALL ( 17 calls) Called by c_bands: init_us_2 : 2.61s CPU 1.39s WALL ( 980 calls) cegterg : 464.05s CPU 317.73s WALL ( 476 calls) Called by sum_band: sum_band:bec : 12.96s CPU 6.55s WALL ( 476 calls) addusdens : 3.36s CPU 2.21s WALL ( 17 calls) Called by *egterg: h_psi : 347.89s CPU 213.02s WALL ( 2796 calls) s_psi : 28.51s CPU 20.75s WALL ( 2796 calls) g_psi : 0.52s CPU 0.39s WALL ( 2292 calls) cdiaghg : 58.44s CPU 56.41s WALL ( 2768 calls) cegterg:over : 13.12s CPU 12.94s WALL ( 2292 calls) cegterg:upda : 15.56s CPU 12.75s WALL ( 2292 calls) cegterg:last : 4.51s CPU 4.49s WALL ( 539 calls) cdiaghg:chol : 3.39s CPU 3.38s WALL ( 2768 calls) cdiaghg:inve : 2.30s CPU 2.41s WALL ( 2768 calls) cdiaghg:para : 4.22s CPU 4.38s WALL ( 5536 calls) Called by h_psi: h_psi:vloc : 281.47s CPU 165.82s WALL ( 2796 calls) h_psi:vnl : 65.56s CPU 46.65s WALL ( 2796 calls) add_vuspsi : 33.53s CPU 23.75s WALL ( 2796 calls) General routines calbec : 48.92s CPU 31.49s WALL ( 3272 calls) fft : 1.20s CPU 0.64s WALL ( 542 calls) ffts : 0.20s CPU 0.11s WALL ( 140 calls) fftw : 332.92s CPU 190.42s WALL ( 685260 calls) interpolate : 0.42s CPU 0.22s WALL ( 140 calls) Parallel routines fft_scatter : 108.33s CPU 66.83s WALL ( 685942 calls) PWSCF : 10m34.48s CPU 6m55.08s WALL This run was terminated on: 19:14:11 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=