Program PWSCF v.5.4.0 starts on 3Aug2017 at 19: 6:30 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 24 15 4 4858 2313 362 Max 25 16 5 4885 2351 399 Sum 877 547 163 175389 84011 13597 bravais-lattice index = 14 lattice parameter (alat) = 6.2663 a.u. unit-cell volume = 1759.9513 (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)= 6.266331 celldm(2)= 1.000000 celldm(3)= 8.259047 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 8.259047 ) 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 0.121079 ) 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 ) ( 4.1295235 ) 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 ) ( 4.1295235 ) 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 ) ( 4.1295235 ) 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 ) ( 4.1295235 ) 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 ) ( 4.1295235 ) 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 ) ( 4.1295235 ) 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 ) ( 4.1295235 ) 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 ) ( 4.1295235 ) 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 ) ( 4.1295235 ) 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 ) ( 4.1295235 ) 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 ) ( 4.1295235 ) 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 ) ( 4.1295235 ) 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 0.0403598), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0403598), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0403598), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0403598), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0403598), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0403598), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0403598), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0403598), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0403598), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0403598), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0403598), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0403598), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0403598), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0403598), 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: 175389 G-vectors FFT dimensions: ( 40, 40, 300) Smooth grid: 84011 G-vectors FFT dimensions: ( 30, 30, 240) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 626, 98) NL pseudopotentials 2.10 Mb ( 313, 440) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4874) G-vector shells 0.02 Mb ( 2449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.74 Mb ( 626, 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 16.7 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 = 2.0 total cpu time spent up to now is 36.5 secs total energy = -210.51707149 Ry Harris-Foulkes estimate = -214.39574152 Ry estimated scf accuracy < 5.34806344 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-03, avg # of iterations = 4.0 total cpu time spent up to now is 61.1 secs total energy = -210.85629714 Ry Harris-Foulkes estimate = -215.43480606 Ry estimated scf accuracy < 10.90904586 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-03, avg # of iterations = 4.4 total cpu time spent up to now is 84.7 secs total energy = -211.56856875 Ry Harris-Foulkes estimate = -214.08406733 Ry estimated scf accuracy < 18.61183691 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-03, avg # of iterations = 3.1 total cpu time spent up to now is 101.9 secs total energy = -212.86223034 Ry Harris-Foulkes estimate = -213.14814833 Ry estimated scf accuracy < 0.93743628 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 4.6 total cpu time spent up to now is 123.1 secs total energy = -213.07273823 Ry Harris-Foulkes estimate = -213.08761832 Ry estimated scf accuracy < 0.03731748 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-05, avg # of iterations = 7.9 total cpu time spent up to now is 154.2 secs total energy = -213.08769369 Ry Harris-Foulkes estimate = -213.09254544 Ry estimated scf accuracy < 0.01735980 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-05, avg # of iterations = 2.4 total cpu time spent up to now is 171.3 secs total energy = -213.08937561 Ry Harris-Foulkes estimate = -213.08989380 Ry estimated scf accuracy < 0.00267730 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.26E-06, avg # of iterations = 9.0 total cpu time spent up to now is 194.6 secs total energy = -213.08961548 Ry Harris-Foulkes estimate = -213.08970880 Ry estimated scf accuracy < 0.00056657 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-07, avg # of iterations = 5.4 total cpu time spent up to now is 215.7 secs total energy = -213.08972239 Ry Harris-Foulkes estimate = -213.08973534 Ry estimated scf accuracy < 0.00004150 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-08, avg # of iterations = 4.8 total cpu time spent up to now is 240.4 secs total energy = -213.08973988 Ry Harris-Foulkes estimate = -213.08974450 Ry estimated scf accuracy < 0.00002173 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 1.5 total cpu time spent up to now is 255.5 secs total energy = -213.08973857 Ry Harris-Foulkes estimate = -213.08974101 Ry estimated scf accuracy < 0.00000856 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.7 total cpu time spent up to now is 275.5 secs total energy = -213.08974038 Ry Harris-Foulkes estimate = -213.08974084 Ry estimated scf accuracy < 0.00000115 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 3.2 total cpu time spent up to now is 295.5 secs total energy = -213.08974064 Ry Harris-Foulkes estimate = -213.08974066 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-11, avg # of iterations = 4.2 total cpu time spent up to now is 318.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10443 PWs) bands (ev): -3.9847 -3.9847 -3.9811 -3.9811 -2.7032 -2.7032 -2.6574 -2.6574 -1.7320 -1.7320 -1.5418 -1.5418 -0.9382 -0.9382 -0.6711 -0.6711 0.3451 0.3451 0.5087 0.5087 3.6831 3.6831 4.0266 4.0266 4.7310 4.7310 5.4984 5.4984 6.1323 6.1323 7.0691 7.0691 7.0750 7.0750 7.0849 7.0849 7.0910 7.0910 7.2018 7.2018 7.5897 7.5897 7.6800 7.6800 7.6866 7.6866 7.7138 7.7138 7.7215 7.7215 8.3669 8.3669 8.3756 8.3756 8.4651 8.4651 8.4736 8.4736 8.5585 8.5585 8.8485 8.8485 8.8561 8.8561 8.9332 8.9332 8.9423 8.9423 9.5262 9.5262 9.9303 9.9303 9.9395 9.9395 9.9442 9.9442 9.9546 9.9546 10.2010 10.2010 10.4248 10.4248 10.7042 10.7042 10.9843 10.9843 10.9853 10.9853 11.0213 11.0213 11.0226 11.0226 11.9764 11.9764 11.9933 11.9933 11.9944 11.9944 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 0.9715 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10442 PWs) bands (ev): -3.9838 -3.9838 -3.9820 -3.9820 -2.6924 -2.6924 -2.6696 -2.6696 -1.6910 -1.6910 -1.5980 -1.5980 -0.8657 -0.8657 -0.7348 -0.7348 0.3899 0.3899 0.4711 0.4711 3.7486 3.7486 3.9114 3.9114 4.9105 4.9105 5.2589 5.2589 6.4028 6.4028 6.8570 6.8570 7.0706 7.0706 7.0735 7.0735 7.0864 7.0864 7.0894 7.0894 7.6881 7.6881 7.6949 7.6949 7.7049 7.7049 7.7123 7.7123 7.9266 7.9266 8.3460 8.3460 8.3896 8.3896 8.3979 8.3979 8.4380 8.4380 8.4464 8.4464 8.8727 8.8727 8.8806 8.8806 8.9145 8.9145 8.9232 8.9232 9.6993 9.6993 9.9330 9.9330 9.9359 9.9359 9.9468 9.9468 9.9520 9.9520 10.0041 10.0041 10.5490 10.5490 10.6648 10.6648 10.9846 10.9846 10.9851 10.9851 11.0216 11.0216 11.0222 11.0222 11.9806 11.9806 11.9890 11.9890 11.9984 12.0057 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 0.1155-0.0000 ( 10415 PWs) bands (ev): -3.8359 -3.8359 -3.8329 -3.8329 -2.5604 -2.5604 -2.5219 -2.5219 -1.5820 -1.5820 -1.4184 -1.4184 -0.8134 -0.8134 -0.5828 -0.5828 0.3605 0.3605 0.4925 0.4925 3.8298 3.8298 4.0574 4.0574 4.9419 4.9419 5.5969 5.5969 5.9597 5.9597 6.9273 6.9273 6.9303 6.9303 7.1381 7.1381 7.1531 7.1531 7.1602 7.1602 7.3713 7.3713 7.4096 7.4096 7.4236 7.4236 7.6199 7.6199 7.7031 7.7031 7.7441 7.7441 8.1128 8.1128 8.1426 8.1426 8.1440 8.1440 8.3386 8.3386 8.4607 8.4607 8.6795 8.6795 8.7286 8.7286 8.8650 8.8650 8.8678 8.8678 9.0325 9.0325 9.5430 9.5430 9.5669 9.5669 9.6087 9.6087 10.1292 10.1292 10.3621 10.3621 10.6123 10.6123 10.9346 10.9346 11.2424 11.2424 11.3435 11.3435 11.3467 11.3467 11.9049 11.9049 12.0302 12.0302 12.1761 12.1761 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 0.9998 0.9998 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 0.1155 0.0404 ( 10428 PWs) bands (ev): -3.8351 -3.8351 -3.8336 -3.8336 -2.5513 -2.5513 -2.5320 -2.5320 -1.5463 -1.5463 -1.4660 -1.4660 -0.7515 -0.7515 -0.6381 -0.6381 0.3967 0.3967 0.4623 0.4623 3.8771 3.8771 3.9881 3.9881 5.0713 5.0713 5.3599 5.3599 6.2218 6.2218 6.5980 6.5980 7.1323 7.1323 7.1428 7.1428 7.1533 7.1533 7.1699 7.1699 7.2976 7.2976 7.3591 7.3591 7.5738 7.5738 7.6383 7.6383 7.6793 7.6793 7.7179 7.7179 8.0991 8.0991 8.1602 8.1602 8.1871 8.1871 8.2813 8.2813 8.4848 8.4848 8.6039 8.6039 8.7356 8.7356 8.8253 8.8253 8.9457 8.9457 9.0097 9.0097 9.5600 9.5600 9.5906 9.5906 9.6917 9.6917 9.9456 9.9456 10.4716 10.4716 10.5722 10.5722 11.0176 11.0176 11.1697 11.1697 11.3441 11.3441 11.3458 11.3458 11.9220 11.9221 11.9744 11.9744 12.2494 12.2498 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 ( 10466 PWs) bands (ev): -3.3983 -3.3983 -3.3966 -3.3966 -2.1560 -2.1560 -2.1349 -2.1349 -1.1741 -1.1741 -1.0804 -1.0804 -0.4803 -0.4803 -0.3461 -0.3461 0.3709 0.3709 0.4378 0.4378 4.1647 4.1647 4.2256 4.2256 5.3449 5.3449 5.5239 5.5239 5.8225 5.8225 5.8607 5.8607 6.2466 6.2466 6.4537 6.4537 6.6108 6.6108 6.7662 6.7662 6.9828 6.9828 6.9991 6.9991 7.1644 7.1644 7.2527 7.2527 7.3365 7.3365 7.4865 7.4865 7.5458 7.5458 7.5741 7.5741 7.7001 7.7001 7.7534 7.7534 7.7800 7.7800 8.1175 8.1175 8.3462 8.3462 8.3712 8.3712 8.6400 8.6400 8.6530 8.6530 9.1301 9.1301 9.1839 9.1839 9.2373 9.2373 9.5762 9.5762 9.7155 9.7155 10.0199 10.0199 11.0871 11.0871 11.2562 11.2562 11.7725 11.7725 12.0332 12.0333 12.0403 12.0403 12.1279 12.1279 12.2707 12.2707 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 ( 10449 PWs) bands (ev): -3.3979 -3.3979 -3.3970 -3.3970 -2.1509 -2.1509 -2.1403 -2.1403 -1.1527 -1.1527 -1.1062 -1.1062 -0.4455 -0.4455 -0.3789 -0.3789 0.3891 0.3891 0.4224 0.4224 4.1791 4.1791 4.2095 4.2095 5.3851 5.3851 5.4730 5.4730 5.8367 5.8367 5.8545 5.8545 6.2877 6.2877 6.3827 6.3827 6.6747 6.6747 6.7446 6.7446 6.9825 6.9825 6.9934 6.9934 7.1777 7.1777 7.2154 7.2154 7.3974 7.3974 7.4921 7.4921 7.5014 7.5014 7.5220 7.5220 7.7211 7.7211 7.7464 7.7464 7.8671 7.8671 8.0177 8.0177 8.4285 8.4285 8.4489 8.4489 8.5675 8.5675 8.5815 8.5815 9.1617 9.1617 9.2135 9.2135 9.2732 9.2732 9.4436 9.4436 9.8350 9.8350 9.9661 9.9661 11.1305 11.1305 11.2145 11.2145 11.8245 11.8245 11.9643 11.9643 12.0391 12.0391 12.0410 12.0410 12.4666 12.4666 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 ( 10498 PWs) bands (ev): -2.7042 -2.7042 -2.7038 -2.7038 -1.5705 -1.5705 -1.5666 -1.5666 -0.6703 -0.6703 -0.6516 -0.6516 -0.0883 -0.0883 -0.0485 -0.0485 0.3955 0.3955 0.4233 0.4233 4.1329 4.1329 4.1404 4.1404 4.3848 4.3848 4.4135 4.4135 5.3760 5.3760 5.4260 5.4260 5.5507 5.5507 5.5814 5.5814 6.0537 6.0537 6.3068 6.3068 6.5504 6.5504 6.7760 6.7760 6.8756 6.8756 6.9457 6.9457 7.0744 7.0744 7.1002 7.1002 7.1951 7.1951 7.3174 7.3174 7.5129 7.5129 7.5610 7.5610 7.6682 7.6682 7.8961 7.8961 8.0216 8.0216 8.1868 8.1868 8.4463 8.4463 8.4789 8.4789 8.5100 8.5100 9.0161 9.0161 9.0764 9.0764 9.1653 9.1653 9.1965 9.1965 9.4382 9.4382 11.0050 11.0050 11.0693 11.0693 12.0435 12.0435 12.1727 12.1727 12.4375 12.4375 12.5337 12.5338 12.5831 12.5831 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 ( 10492 PWs) bands (ev): -2.7041 -2.7041 -2.7039 -2.7039 -1.5695 -1.5695 -1.5676 -1.5676 -0.6657 -0.6657 -0.6564 -0.6564 -0.0785 -0.0785 -0.0587 -0.0587 0.4028 0.4028 0.4167 0.4167 4.1347 4.1347 4.1384 4.1384 4.3920 4.3920 4.4064 4.4064 5.3871 5.3871 5.4121 5.4121 5.5576 5.5576 5.5732 5.5732 6.1053 6.1053 6.2240 6.2240 6.6232 6.6232 6.7265 6.7265 6.8879 6.8879 6.9204 6.9204 7.1134 7.1134 7.1483 7.1483 7.1738 7.1738 7.2498 7.2498 7.5395 7.5395 7.6111 7.6111 7.6488 7.6488 7.8000 7.8000 8.1086 8.1086 8.2781 8.2781 8.2826 8.2826 8.4154 8.4154 8.6838 8.6838 8.8810 8.8810 9.1096 9.1096 9.1639 9.1639 9.2828 9.2828 9.3957 9.3957 11.0203 11.0203 11.0524 11.0524 12.0726 12.0726 12.1359 12.1359 12.4547 12.4547 12.5012 12.5012 12.6568 12.6568 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 ( 10520 PWs) bands (ev): -1.8447 -1.8447 -1.8436 -1.8436 -1.0007 -1.0007 -0.9879 -0.9879 -0.4585 -0.4585 -0.4216 -0.4216 0.1046 0.1046 0.1541 0.1541 0.6648 0.6648 0.6926 0.6926 2.9217 2.9217 2.9280 2.9280 3.7124 3.7124 3.7540 3.7540 4.4443 4.4443 4.5803 4.5803 5.1781 5.1781 5.6940 5.6940 5.7223 5.7223 6.4462 6.4462 6.5771 6.5771 6.6578 6.6578 6.7721 6.7721 6.8411 6.8411 6.9620 6.9620 7.0944 7.0944 7.1438 7.1438 7.2865 7.2865 7.3217 7.3217 7.3551 7.3551 7.5390 7.5390 7.7149 7.7149 7.7392 7.7392 8.1286 8.1286 8.1604 8.1604 8.3258 8.3258 8.4210 8.4210 8.5492 8.5492 8.7864 8.7864 8.9432 8.9432 9.2121 9.2121 9.3266 9.3266 10.9029 10.9029 10.9725 10.9725 11.8568 11.8568 11.9128 11.9128 12.0130 12.0130 12.0840 12.0840 12.4813 12.4813 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 ( 10515 PWs) bands (ev): -1.8444 -1.8444 -1.8439 -1.8439 -0.9976 -0.9976 -0.9912 -0.9912 -0.4495 -0.4495 -0.4311 -0.4311 0.1171 0.1171 0.1418 0.1418 0.6721 0.6721 0.6860 0.6860 2.9233 2.9233 2.9264 2.9264 3.7223 3.7223 3.7430 3.7430 4.4741 4.4741 4.5408 4.5408 5.2591 5.2591 5.4544 5.4544 5.9902 5.9902 6.2717 6.2717 6.5913 6.5913 6.6289 6.6289 6.8822 6.8822 6.8983 6.8983 6.9524 6.9524 7.0138 7.0138 7.1882 7.1882 7.2953 7.2953 7.3093 7.3093 7.3926 7.3926 7.4542 7.4542 7.6196 7.6196 7.8844 7.8844 8.0625 8.0625 8.2189 8.2189 8.3545 8.3545 8.3975 8.3975 8.4937 8.4937 8.8381 8.8381 8.9126 8.9126 9.2444 9.2444 9.3011 9.3011 10.9199 10.9199 10.9547 10.9547 11.8670 11.8670 11.8936 11.8936 12.0352 12.0352 12.0693 12.0693 12.5331 12.5331 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 ( 10540 PWs) bands (ev): -1.2342 -1.2342 -1.2278 -1.2278 -0.7692 -0.7692 -0.7269 -0.7269 -0.6060 -0.6060 -0.5714 -0.5714 0.1784 0.1784 0.1942 0.1942 0.8835 0.8835 0.9035 0.9035 2.5162 2.5162 2.5234 2.5234 3.1927 3.1927 3.2648 3.2648 3.9096 3.9096 4.1041 4.1041 5.3195 5.3195 5.6621 5.6621 6.1809 6.1809 6.2477 6.2477 6.4666 6.4666 6.5541 6.5541 6.7356 6.7356 6.8281 6.8281 6.9862 6.9862 6.9893 6.9893 7.0086 7.0086 7.2623 7.2623 7.2904 7.2904 7.2917 7.2917 7.6383 7.6383 7.6602 7.6602 7.7819 7.7819 8.0725 8.0725 8.1059 8.1059 8.2764 8.2764 8.3914 8.3914 8.4242 8.4242 8.5672 8.5672 8.6683 8.6683 9.2841 9.2841 9.4039 9.4039 10.8895 10.8895 10.9788 10.9788 11.5884 11.5884 11.6557 11.6557 11.9073 11.9073 12.0164 12.0164 12.5288 12.5288 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 ( 10526 PWs) bands (ev): -1.2327 -1.2327 -1.2295 -1.2295 -0.7601 -0.7601 -0.7393 -0.7393 -0.5954 -0.5954 -0.5785 -0.5785 0.1823 0.1823 0.1902 0.1902 0.8886 0.8886 0.8986 0.8986 2.5180 2.5180 2.5216 2.5216 3.2085 3.2085 3.2443 3.2443 3.9571 3.9571 4.0536 4.0536 5.3974 5.3974 5.5641 5.5641 6.2142 6.2142 6.2428 6.2428 6.4818 6.4818 6.5222 6.5222 6.7974 6.7974 6.8584 6.8584 6.9202 6.9202 6.9379 6.9379 7.0464 7.0464 7.1675 7.1675 7.3711 7.3711 7.4191 7.4191 7.5419 7.5419 7.5612 7.5612 7.8753 7.8753 7.9997 7.9997 8.1948 8.1948 8.3309 8.3309 8.3359 8.3359 8.3978 8.3978 8.5907 8.5907 8.6419 8.6419 9.3175 9.3175 9.3770 9.3770 10.9109 10.9109 10.9555 10.9555 11.6002 11.6002 11.6322 11.6322 11.9418 11.9418 11.9945 11.9945 12.5733 12.5733 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 ( 10449 PWs) bands (ev): -3.5426 -3.5426 -3.5404 -3.5404 -2.2865 -2.2865 -2.2602 -2.2602 -1.3019 -1.3019 -1.1866 -1.1866 -0.5828 -0.5828 -0.4192 -0.4192 0.3706 0.3706 0.4541 0.4541 4.0769 4.0769 4.1564 4.1564 5.2995 5.2995 5.7492 5.7492 5.7681 5.7681 6.2903 6.2903 6.5576 6.5576 6.5739 6.5739 6.9006 6.9006 6.9769 6.9769 6.9984 6.9984 7.0308 7.0308 7.2759 7.2759 7.3470 7.3470 7.4406 7.4406 7.5597 7.5597 7.6964 7.6964 7.7428 7.7428 7.7797 7.7797 7.7943 7.7943 8.1202 8.1202 8.2028 8.2028 8.3510 8.3510 8.4942 8.4942 8.6296 8.6296 8.6411 8.6411 8.7698 8.7698 8.9544 8.9544 9.5448 9.5448 9.5586 9.5586 10.5735 10.5735 10.7035 10.7035 10.8632 10.8632 10.9700 10.9700 11.4494 11.4494 11.6785 11.6785 12.2587 12.2587 12.3687 12.3692 12.3947 12.3952 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 ( 10451 PWs) bands (ev): -3.5420 -3.5420 -3.5410 -3.5410 -2.2801 -2.2801 -2.2670 -2.2670 -1.2760 -1.2760 -1.2190 -1.2190 -0.5398 -0.5398 -0.4588 -0.4588 0.3934 0.3934 0.4350 0.4350 4.0954 4.0954 4.1352 4.1352 5.3645 5.3645 5.5335 5.5335 5.9966 5.9966 6.2001 6.2001 6.5610 6.5610 6.5700 6.5700 6.9435 6.9435 6.9798 6.9798 6.9924 6.9924 7.0087 7.0087 7.3083 7.3083 7.3589 7.3589 7.4140 7.4140 7.4758 7.4758 7.7237 7.7237 7.7360 7.7360 7.8252 7.8252 7.8443 7.8443 8.0985 8.0985 8.1279 8.1279 8.4134 8.4134 8.4736 8.4736 8.6283 8.6283 8.6337 8.6337 8.8207 8.8207 8.9112 8.9112 9.5498 9.5498 9.5566 9.5566 10.6086 10.6086 10.6765 10.6765 10.8783 10.8783 10.9279 10.9279 11.5158 11.5158 11.6273 11.6273 12.2847 12.2848 12.3387 12.3388 12.4166 12.4169 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 ( 10505 PWs) bands (ev): -2.9753 -2.9753 -2.9743 -2.9743 -1.7875 -1.7875 -1.7776 -1.7776 -0.8330 -0.8330 -0.7912 -0.7912 -0.2009 -0.2009 -0.1388 -0.1388 0.3597 0.3597 0.3900 0.3900 4.3816 4.3816 4.3963 4.3963 4.8774 4.8774 4.8894 4.8894 5.6952 5.6952 5.7435 5.7435 5.8477 5.8477 5.9699 5.9699 6.1356 6.1356 6.3065 6.3065 6.4740 6.4740 6.5896 6.5896 6.9799 6.9799 7.0080 7.0080 7.0982 7.0982 7.1509 7.1509 7.2397 7.2397 7.3834 7.3834 7.5354 7.5354 7.6338 7.6338 7.7456 7.7456 7.7845 7.7845 7.8634 7.8634 8.0744 8.0744 8.3312 8.3312 8.3483 8.3483 8.4575 8.4575 8.6499 8.6499 8.8598 8.8598 9.2743 9.2743 10.1642 10.1642 10.4130 10.4130 11.2544 11.2544 11.4042 11.4042 11.4279 11.4279 11.7325 11.7325 12.2467 12.2467 12.6570 12.6571 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 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 ( 10492 PWs) bands (ev): -2.9752 -2.9752 -2.9745 -2.9745 -1.7852 -1.7852 -1.7800 -1.7800 -0.8230 -0.8230 -0.8021 -0.8021 -0.1853 -0.1853 -0.1543 -0.1543 0.3678 0.3678 0.3829 0.3829 4.3839 4.3839 4.3939 4.3939 4.8803 4.8803 4.8865 4.8865 5.7035 5.7035 5.7279 5.7279 5.8760 5.8760 5.9326 5.9326 6.1826 6.1826 6.2622 6.2622 6.5099 6.5099 6.5649 6.5649 6.9829 6.9829 6.9997 6.9997 7.1172 7.1172 7.1433 7.1433 7.2641 7.2641 7.3351 7.3351 7.5661 7.5661 7.6103 7.6103 7.7557 7.7557 7.7752 7.7752 7.9214 7.9214 8.0262 8.0262 8.3268 8.3268 8.3387 8.3387 8.4942 8.4942 8.5750 8.5750 8.9901 8.9901 9.1821 9.1821 10.2339 10.2339 10.3567 10.3567 11.2725 11.2725 11.3259 11.3259 11.5393 11.5393 11.6674 11.6674 12.3300 12.3300 12.5088 12.5089 12.9060 12.9062 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 0.7518 0.7518 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 10523 PWs) bands (ev): -2.1886 -2.1886 -2.1872 -2.1872 -1.1885 -1.1885 -1.1839 -1.1839 -0.4383 -0.4383 -0.4286 -0.4286 0.1053 0.1053 0.1289 0.1289 0.4701 0.4701 0.4879 0.4879 3.5361 3.5361 3.5372 3.5372 4.1861 4.1861 4.2053 4.2053 4.8781 4.8781 4.9549 4.9549 5.2923 5.2923 5.5267 5.5267 5.8874 5.8874 6.3122 6.3122 6.3497 6.3497 6.3715 6.3715 6.6470 6.6470 6.7363 6.7363 6.8688 6.8688 7.0442 7.0442 7.1623 7.1623 7.1940 7.1940 7.2312 7.2312 7.3073 7.3073 7.5640 7.5640 7.6170 7.6170 7.7662 7.7662 7.9432 7.9432 8.0421 8.0421 8.0659 8.0659 8.2477 8.2477 8.5529 8.5529 8.5853 8.5853 8.9194 8.9194 9.9298 9.9298 10.0166 10.0166 11.2568 11.2568 11.3417 11.3417 12.1010 12.1010 12.1246 12.1247 12.1935 12.1935 12.3932 12.3932 12.6243 12.6243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 10528 PWs) bands (ev): -2.1886 -2.1886 -2.1872 -2.1872 -1.1883 -1.1883 -1.1840 -1.1840 -0.4366 -0.4366 -0.4304 -0.4304 0.1111 0.1111 0.1229 0.1229 0.4747 0.4747 0.4836 0.4836 3.5364 3.5364 3.5369 3.5369 4.1903 4.1903 4.2009 4.2009 4.8943 4.8943 4.9322 4.9322 5.3409 5.3409 5.4506 5.4506 5.9971 5.9971 6.2003 6.2003 6.3382 6.3382 6.3523 6.3523 6.7420 6.7420 6.7582 6.7582 6.8735 6.8735 7.0112 7.0112 7.1232 7.1232 7.1841 7.1841 7.2577 7.2577 7.2954 7.2954 7.5698 7.5698 7.5994 7.5994 7.8221 7.8221 7.9060 7.9060 8.0553 8.0553 8.0642 8.0642 8.2870 8.2870 8.4046 8.4046 8.7372 8.7372 8.8680 8.8680 9.9527 9.9527 9.9965 9.9965 11.2763 11.2763 11.3186 11.3186 12.0985 12.0985 12.1132 12.1132 12.2473 12.2473 12.3438 12.3438 12.6570 12.7022 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 ( 10538 PWs) bands (ev): -1.3562 -1.3562 -1.3522 -1.3522 -0.7574 -0.7574 -0.7324 -0.7324 -0.4644 -0.4644 -0.4327 -0.4327 0.2113 0.2113 0.2240 0.2240 0.7921 0.7921 0.7953 0.7953 2.6916 2.6916 2.6946 2.6946 3.4444 3.4444 3.4870 3.4870 4.1470 4.1470 4.2757 4.2757 5.3943 5.3943 5.7271 5.7271 5.9745 5.9745 5.9906 5.9906 6.0086 6.0086 6.1758 6.1758 6.6329 6.6329 6.8324 6.8324 6.8581 6.8581 6.9212 6.9212 6.9970 6.9970 7.0268 7.0268 7.3466 7.3466 7.3692 7.3692 7.3953 7.3953 7.5013 7.5013 7.7153 7.7153 7.8307 7.8307 7.8659 7.8659 7.9848 7.9848 8.2491 8.2491 8.3569 8.3569 8.4850 8.4850 8.7839 8.7839 9.8436 9.8436 9.8564 9.8564 11.1664 11.1664 11.2572 11.2572 11.7051 11.7051 11.7657 11.7658 12.4728 12.4728 12.4857 12.4857 12.7189 12.7189 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 ( 10534 PWs) bands (ev): -1.3558 -1.3558 -1.3526 -1.3526 -0.7521 -0.7521 -0.7384 -0.7384 -0.4563 -0.4563 -0.4400 -0.4400 0.2145 0.2145 0.2209 0.2209 0.7929 0.7929 0.7945 0.7945 2.6924 2.6924 2.6938 2.6938 3.4542 3.4542 3.4755 3.4755 4.1779 4.1779 4.2419 4.2419 5.4599 5.4599 5.6140 5.6140 5.9897 5.9897 6.0028 6.0028 6.0630 6.0630 6.1484 6.1484 6.6664 6.6664 6.7645 6.7645 6.8706 6.8706 6.9310 6.9310 7.0106 7.0106 7.0303 7.0303 7.3181 7.3181 7.3539 7.3539 7.4285 7.4285 7.4876 7.4876 7.7746 7.7746 7.8430 7.8430 7.8564 7.8564 7.9309 7.9309 8.2566 8.2566 8.2991 8.2991 8.5965 8.5965 8.7304 8.7304 9.8457 9.8457 9.8539 9.8539 11.1893 11.1893 11.2346 11.2347 11.7190 11.7190 11.7517 11.7517 12.4776 12.4776 12.4844 12.4844 12.7561 12.7561 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 ( 10519 PWs) bands (ev): -2.3100 -2.3100 -2.3082 -2.3082 -1.2610 -1.2610 -1.2554 -1.2554 -0.4364 -0.4364 -0.4295 -0.4295 0.1715 0.1715 0.1758 0.1758 0.3381 0.3381 0.3404 0.3404 4.1460 4.1460 4.1489 4.1489 4.4061 4.4061 4.4195 4.4195 4.7582 4.7582 4.7863 4.7863 5.6176 5.6176 5.6224 5.6224 6.0384 6.0384 6.1152 6.1152 6.2310 6.2310 6.2947 6.2947 6.4563 6.4563 6.4850 6.4850 6.6657 6.6657 6.9175 6.9175 6.9902 6.9902 7.1062 7.1062 7.1397 7.1397 7.3672 7.3672 7.5560 7.5560 7.5726 7.5726 7.6125 7.6125 7.7470 7.7470 7.8448 7.8448 7.8832 7.8832 8.3143 8.3143 8.5406 8.5406 8.6030 8.6030 8.7260 8.7260 10.9682 10.9682 11.0102 11.0102 11.0738 11.0739 11.2866 11.2866 11.7079 11.7079 11.7487 11.7487 12.1429 12.1429 12.4841 12.4841 12.6399 12.6402 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 ( 10533 PWs) bands (ev): -2.3100 -2.3100 -2.3082 -2.3082 -1.2610 -1.2610 -1.2554 -1.2554 -0.4362 -0.4362 -0.4298 -0.4298 0.1726 0.1726 0.1747 0.1747 0.3386 0.3386 0.3398 0.3398 4.1463 4.1463 4.1487 4.1487 4.4064 4.4064 4.4191 4.4191 4.7650 4.7650 4.7793 4.7793 5.6176 5.6176 5.6216 5.6216 6.0623 6.0623 6.1022 6.1022 6.2359 6.2359 6.2649 6.2649 6.4518 6.4518 6.4787 6.4787 6.7454 6.7454 6.8757 6.8757 6.9857 6.9857 7.0155 7.0155 7.2514 7.2514 7.3407 7.3407 7.5569 7.5569 7.5635 7.5635 7.6419 7.6419 7.7060 7.7060 7.8646 7.8646 7.8802 7.8802 8.3525 8.3525 8.4498 8.4498 8.6688 8.6688 8.7144 8.7144 10.9433 10.9433 10.9530 10.9530 11.1973 11.1973 11.2964 11.2964 11.6645 11.6645 11.6699 11.6699 12.2905 12.2905 12.4980 12.4982 12.5633 12.5634 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 ( 10538 PWs) bands (ev): -1.4987 -1.4987 -1.4947 -1.4947 -0.7480 -0.7480 -0.7368 -0.7368 -0.2688 -0.2688 -0.2575 -0.2575 0.3137 0.3137 0.3219 0.3219 0.5601 0.5601 0.5649 0.5649 3.2237 3.2237 3.2253 3.2253 3.9500 3.9500 3.9579 3.9579 4.2835 4.2835 4.3071 4.3071 5.3912 5.3912 5.4033 5.4033 5.5441 5.5441 5.6786 5.6786 5.8810 5.8810 5.9027 5.9027 6.1559 6.1559 6.3736 6.3736 6.5047 6.5047 6.5286 6.5286 6.9806 6.9806 7.1278 7.1278 7.3192 7.3192 7.3844 7.3844 7.4423 7.4423 7.5272 7.5272 7.5428 7.5428 7.5689 7.5689 7.6012 7.6012 7.7013 7.7013 8.1895 8.1895 8.3801 8.3801 8.4008 8.4008 8.5509 8.5509 10.7533 10.7533 10.8724 10.8724 11.2799 11.2799 11.8042 11.8042 11.8288 11.8288 12.1092 12.1092 12.2672 12.2672 12.4059 12.4059 12.4814 12.4814 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 ( 10546 PWs) bands (ev): -1.4987 -1.4987 -1.4947 -1.4947 -0.7478 -0.7478 -0.7370 -0.7370 -0.2682 -0.2682 -0.2581 -0.2581 0.3157 0.3157 0.3198 0.3198 0.5613 0.5613 0.5637 0.5637 3.2241 3.2241 3.2249 3.2249 3.9519 3.9519 3.9558 3.9558 4.2894 4.2894 4.3012 4.3012 5.3910 5.3910 5.4029 5.4029 5.5714 5.5714 5.6367 5.6367 5.8919 5.8919 5.9015 5.9015 6.2056 6.2056 6.3109 6.3109 6.5158 6.5158 6.5284 6.5284 7.0219 7.0219 7.0966 7.0966 7.3268 7.3268 7.3555 7.3555 7.4630 7.4630 7.5051 7.5051 7.5502 7.5502 7.5622 7.5622 7.6373 7.6373 7.6848 7.6848 8.2194 8.2194 8.2961 8.2961 8.4747 8.4747 8.5310 8.5310 10.7767 10.7767 10.8342 10.8342 11.3669 11.3669 11.5685 11.5685 12.0517 12.0517 12.1528 12.1528 12.2021 12.2022 12.2857 12.2857 12.6449 12.6450 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 ( 10553 PWs) bands (ev): -0.9273 -0.9273 -0.9202 -0.9202 -0.5283 -0.5283 -0.5096 -0.5096 -0.4164 -0.4164 -0.4039 -0.4039 0.3387 0.3387 0.3464 0.3464 0.7294 0.7294 0.7358 0.7358 2.7888 2.7888 2.7910 2.7910 3.6385 3.6385 3.6621 3.6621 4.2289 4.2289 4.2703 4.2703 4.9712 4.9712 4.9912 4.9912 5.3971 5.3971 5.4985 5.4985 5.7608 5.7608 5.8886 5.8886 6.2229 6.2229 6.4132 6.4132 6.5503 6.5503 6.6516 6.6516 7.0185 7.0185 7.1171 7.1171 7.3032 7.3032 7.3131 7.3131 7.3448 7.3448 7.3478 7.3478 7.4518 7.4518 7.4699 7.4699 7.6904 7.6904 7.7373 7.7373 8.1754 8.1754 8.2717 8.2717 8.3974 8.3974 8.5718 8.5718 10.6557 10.6557 10.7842 10.7842 11.0265 11.0265 11.5895 11.5895 11.8873 11.8873 12.3206 12.3206 12.8354 12.8354 12.9365 12.9366 13.2125 13.2130 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 ( 10542 PWs) bands (ev): -0.9271 -0.9271 -0.9204 -0.9204 -0.5266 -0.5266 -0.5117 -0.5117 -0.4149 -0.4149 -0.4051 -0.4051 0.3406 0.3406 0.3444 0.3444 0.7311 0.7311 0.7343 0.7343 2.7894 2.7894 2.7905 2.7905 3.6432 3.6432 3.6570 3.6570 4.2393 4.2393 4.2600 4.2600 4.9715 4.9715 4.9905 4.9905 5.4190 5.4190 5.4706 5.4706 5.7917 5.7917 5.8544 5.8544 6.2669 6.2669 6.3565 6.3565 6.5901 6.5901 6.6359 6.6359 7.0396 7.0396 7.0884 7.0884 7.3071 7.3071 7.3135 7.3135 7.3432 7.3432 7.3518 7.3518 7.4544 7.4544 7.4636 7.4636 7.7028 7.7028 7.7267 7.7267 8.1915 8.1915 8.2352 8.2352 8.4541 8.4541 8.5362 8.5362 10.6730 10.6730 10.7290 10.7290 11.1560 11.1560 11.4033 11.4033 12.0550 12.0550 12.2461 12.2461 12.8570 12.8570 12.9062 12.9062 13.2728 13.2747 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 ( 10555 PWs) bands (ev): -0.8063 -0.8063 -0.7983 -0.7983 -0.4295 -0.4295 -0.4127 -0.4127 -0.3231 -0.3231 -0.3112 -0.3112 0.4624 0.4624 0.4634 0.4634 0.5899 0.5899 0.5911 0.5911 3.0050 3.0050 3.0080 3.0080 3.9600 3.9600 3.9628 3.9628 4.0353 4.0353 4.0473 4.0473 4.8314 4.8314 4.8564 4.8564 4.9825 4.9825 5.0121 5.0121 5.5517 5.5517 5.5791 5.5791 6.0602 6.0602 6.1355 6.1355 6.5597 6.5597 6.5672 6.5672 7.0480 7.0480 7.1151 7.1151 7.1936 7.1936 7.2069 7.2069 7.3152 7.3152 7.3579 7.3579 7.5990 7.5990 7.6053 7.6053 7.6860 7.6860 7.7336 7.7336 8.1333 8.1333 8.1695 8.1695 8.2941 8.2941 8.3218 8.3218 11.0676 11.0676 11.0800 11.0800 11.8818 11.8818 12.0090 12.0090 12.0799 12.0799 12.1268 12.1268 12.5726 12.5726 12.5791 12.5791 12.8087 12.8090 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 ( 10540 PWs) bands (ev): -0.8063 -0.8063 -0.7983 -0.7983 -0.4295 -0.4295 -0.4127 -0.4127 -0.3231 -0.3231 -0.3112 -0.3112 0.4626 0.4626 0.4631 0.4631 0.5902 0.5902 0.5908 0.5908 3.0050 3.0050 3.0079 3.0079 3.9600 3.9600 3.9628 3.9628 4.0370 4.0370 4.0455 4.0455 4.8318 4.8318 4.8560 4.8560 4.9854 4.9854 5.0093 5.0093 5.5526 5.5526 5.5771 5.5771 6.0790 6.0790 6.1166 6.1166 6.5608 6.5608 6.5666 6.5666 7.0656 7.0656 7.1010 7.1010 7.1902 7.1902 7.1999 7.1999 7.3281 7.3281 7.3526 7.3526 7.5973 7.5973 7.6050 7.6050 7.6997 7.6997 7.7236 7.7236 8.1355 8.1355 8.1595 8.1595 8.3039 8.3039 8.3185 8.3185 11.0704 11.0704 11.0772 11.0772 11.8971 11.8971 11.9517 11.9517 12.1175 12.1175 12.1326 12.1327 12.5957 12.5958 12.6182 12.6184 12.7574 12.7609 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 10.2490 ev ! total energy = -213.08974066 Ry Harris-Foulkes estimate = -213.08974066 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 66.95991236 Ry hartree contribution = 22.09584179 Ry xc contribution = -101.85652194 Ry ewald contribution = -200.28888054 Ry smearing contrib. (-TS) = -0.00009233 Ry convergence has been achieved in 14 iterations Writing output data file Zr3Al3C5.save init_run : 23.06s CPU 15.00s WALL ( 1 calls) electrons : 472.82s CPU 301.40s WALL ( 1 calls) Called by init_run: wfcinit : 21.56s CPU 14.08s WALL ( 1 calls) potinit : 0.32s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 380.88s CPU 253.17s WALL ( 14 calls) sum_band : 84.71s CPU 44.07s WALL ( 14 calls) v_of_rho : 0.31s CPU 0.16s WALL ( 15 calls) v_h : 0.03s CPU 0.01s WALL ( 15 calls) v_xc : 0.28s CPU 0.15s WALL ( 15 calls) newd : 6.73s CPU 3.87s WALL ( 15 calls) mix_rho : 0.27s CPU 0.14s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.95s CPU 0.99s WALL ( 812 calls) cegterg : 360.06s CPU 242.48s WALL ( 392 calls) Called by sum_band: sum_band:bec : 10.62s CPU 5.40s WALL ( 392 calls) addusdens : 2.48s CPU 1.67s WALL ( 14 calls) Called by *egterg: h_psi : 277.22s CPU 168.18s WALL ( 2102 calls) s_psi : 21.87s CPU 15.65s WALL ( 2102 calls) g_psi : 0.41s CPU 0.26s WALL ( 1682 calls) cdiaghg : 44.00s CPU 42.11s WALL ( 2074 calls) cegterg:over : 9.28s CPU 9.16s WALL ( 1682 calls) cegterg:upda : 11.28s CPU 9.03s WALL ( 1682 calls) cegterg:last : 2.50s CPU 2.52s WALL ( 398 calls) cdiaghg:chol : 2.49s CPU 2.52s WALL ( 2074 calls) cdiaghg:inve : 1.96s CPU 1.80s WALL ( 2074 calls) cdiaghg:para : 3.32s CPU 3.26s WALL ( 4148 calls) Called by h_psi: h_psi:vloc : 225.75s CPU 132.06s WALL ( 2102 calls) h_psi:vnl : 50.80s CPU 35.72s WALL ( 2102 calls) add_vuspsi : 25.73s CPU 18.09s WALL ( 2102 calls) General routines calbec : 38.36s CPU 24.38s WALL ( 2494 calls) fft : 0.82s CPU 0.44s WALL ( 449 calls) ffts : 0.14s CPU 0.06s WALL ( 116 calls) fftw : 267.63s CPU 152.37s WALL ( 537808 calls) interpolate : 0.31s CPU 0.15s WALL ( 116 calls) Parallel routines fft_scatter : 88.99s CPU 54.16s WALL ( 538373 calls) PWSCF : 8m21.80s CPU 5m24.89s WALL This run was terminated on: 19:11:55 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=