Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 21 6 2254 2171 330 Max 23 22 7 2273 2202 341 Sum 805 769 223 81405 78535 12051 bravais-lattice index = 14 lattice parameter (alat) = 5.9678 a.u. unit-cell volume = 814.8141 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 80.0000 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)= 5.967755 celldm(2)= 1.000000 celldm(3)= 4.426852 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.426852 ) 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 0.225894 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for 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 Tl 13.00 204.38330 Tl( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( -2.2134262 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2134262 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2134262 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2134262 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2134262 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2134262 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2134262 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2134262 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2134262 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2134262 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2134262 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2134262 ) 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 0.0752980), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0752980), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0752980), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0752980), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0752980), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0752980), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0752980), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0752980), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0752980), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0752980), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0752980), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0752980), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0752980), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0752980), 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: 81405 G-vectors FFT dimensions: ( 36, 36, 160) Smooth grid: 78535 G-vectors FFT dimensions: ( 36, 36, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 592, 98) NL pseudopotentials 1.05 Mb ( 296, 232) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2256) G-vector shells 0.01 Mb ( 992) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.54 Mb ( 592, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.69 Mb ( 232, 2, 98) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 81.54820, renormalised to 82.00000 Starting wfc are 52 randomized atomic wfcs + 46 random wfc total cpu time spent up to now is 4.7 secs per-process dynamical memory: 52.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.7 total cpu time spent up to now is 31.4 secs total energy = -717.25895984 Ry Harris-Foulkes estimate = -720.29882444 Ry estimated scf accuracy < 3.62591264 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-03, avg # of iterations = 5.0 total cpu time spent up to now is 47.9 secs total energy = -714.96990477 Ry Harris-Foulkes estimate = -724.26460399 Ry estimated scf accuracy < 30.86478746 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-03, avg # of iterations = 4.6 total cpu time spent up to now is 61.8 secs total energy = -719.43719297 Ry Harris-Foulkes estimate = -719.91879169 Ry estimated scf accuracy < 1.56072873 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 2.9 total cpu time spent up to now is 71.3 secs total energy = -719.64285712 Ry Harris-Foulkes estimate = -719.65064974 Ry estimated scf accuracy < 0.03070511 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-05, avg # of iterations = 8.6 total cpu time spent up to now is 89.5 secs total energy = -719.64981470 Ry Harris-Foulkes estimate = -719.65570404 Ry estimated scf accuracy < 0.01369808 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 4.1 total cpu time spent up to now is 102.1 secs total energy = -719.65214045 Ry Harris-Foulkes estimate = -719.65518791 Ry estimated scf accuracy < 0.00871771 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 3.2 total cpu time spent up to now is 111.8 secs total energy = -719.65288919 Ry Harris-Foulkes estimate = -719.65307208 Ry estimated scf accuracy < 0.00042045 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-07, avg # of iterations = 5.5 total cpu time spent up to now is 126.0 secs total energy = -719.65307779 Ry Harris-Foulkes estimate = -719.65310301 Ry estimated scf accuracy < 0.00009635 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 2.4 total cpu time spent up to now is 135.3 secs total energy = -719.65307497 Ry Harris-Foulkes estimate = -719.65308382 Ry estimated scf accuracy < 0.00001867 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 4.1 total cpu time spent up to now is 147.1 secs total energy = -719.65308239 Ry Harris-Foulkes estimate = -719.65308423 Ry estimated scf accuracy < 0.00000704 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-09, avg # of iterations = 2.6 total cpu time spent up to now is 156.2 secs total energy = -719.65308241 Ry Harris-Foulkes estimate = -719.65308287 Ry estimated scf accuracy < 0.00000124 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 4.0 total cpu time spent up to now is 167.6 secs total energy = -719.65308277 Ry Harris-Foulkes estimate = -719.65308278 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-11, avg # of iterations = 3.6 total cpu time spent up to now is 177.7 secs total energy = -719.65308278 Ry Harris-Foulkes estimate = -719.65308278 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 4.2 total cpu time spent up to now is 188.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9945 PWs) bands (ev): -42.6815 -42.6815 -42.6814 -42.6814 -42.6360 -42.6360 -42.6359 -42.6359 -19.3798 -19.3798 -19.3777 -19.3777 -19.2259 -19.2259 -19.2245 -19.2245 -18.7486 -18.7486 -18.7471 -18.7471 -18.5975 -18.5975 -18.5951 -18.5951 -18.5494 -18.5494 -18.5493 -18.5493 -18.5129 -18.5129 -18.5128 -18.5128 1.5150 1.5150 1.5151 1.5151 1.5447 1.5447 1.5461 1.5461 2.9373 2.9373 3.2031 3.2031 3.4929 3.4929 3.5280 3.5280 3.5619 3.5619 3.5621 3.5621 4.0165 4.0165 4.0175 4.0175 4.6353 4.6353 5.1993 5.1993 8.8692 8.8692 10.0337 10.0337 11.5481 11.5481 12.0373 12.0373 12.0390 12.0390 12.0832 12.0832 12.0833 12.0833 12.7129 12.7129 14.5014 14.5014 14.6528 14.6528 14.9200 14.9200 14.9272 14.9272 14.9463 14.9463 14.9467 14.9467 15.6598 15.6598 15.6847 15.6847 15.7825 15.7825 15.7957 15.7957 16.4054 16.4059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0753 ( 9897 PWs) bands (ev): -42.6815 -42.6815 -42.6814 -42.6814 -42.6359 -42.6359 -42.6359 -42.6359 -19.3792 -19.3792 -19.3782 -19.3782 -19.2256 -19.2256 -19.2248 -19.2248 -18.7483 -18.7483 -18.7475 -18.7475 -18.5969 -18.5969 -18.5957 -18.5957 -18.5494 -18.5494 -18.5494 -18.5494 -18.5129 -18.5129 -18.5128 -18.5128 1.5150 1.5150 1.5150 1.5150 1.5451 1.5451 1.5458 1.5458 2.9906 2.9906 3.1192 3.1192 3.5089 3.5089 3.5238 3.5238 3.5619 3.5619 3.5620 3.5620 4.0168 4.0168 4.0173 4.0173 4.7772 4.7772 5.0563 5.0563 9.1097 9.1097 9.6608 9.6608 11.9194 11.9194 12.0481 12.0481 12.0499 12.0499 12.0719 12.0719 12.0731 12.0731 12.4722 12.4722 14.5489 14.5489 14.6229 14.6229 14.9227 14.9227 14.9262 14.9262 14.9474 14.9474 14.9477 14.9477 15.6883 15.6883 15.7108 15.7108 15.7497 15.7497 15.7664 15.7664 16.4166 16.4170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9921 PWs) bands (ev): -42.6775 -42.6775 -42.6774 -42.6774 -42.6340 -42.6340 -42.6339 -42.6339 -19.3801 -19.3801 -19.3783 -19.3783 -19.2362 -19.2362 -19.2349 -19.2349 -18.7539 -18.7539 -18.7524 -18.7524 -18.6096 -18.6096 -18.6074 -18.6074 -18.5598 -18.5598 -18.5597 -18.5597 -18.5273 -18.5273 -18.5273 -18.5273 1.5230 1.5230 1.5231 1.5231 1.5755 1.5755 1.5763 1.5763 3.0946 3.0946 3.2967 3.2967 3.5411 3.5411 3.5448 3.5448 3.6055 3.6055 3.6116 3.6116 3.9803 3.9803 3.9932 3.9932 4.7823 4.7823 5.2850 5.2850 9.1050 9.1050 10.1865 10.1865 11.2278 11.2278 11.8130 11.8130 12.0600 12.0600 12.0970 12.0970 12.3209 12.3209 12.7664 12.7664 14.5112 14.5112 14.6594 14.6594 14.6883 14.6883 14.7809 14.7809 15.0456 15.0456 15.0538 15.0538 15.4395 15.4395 15.6118 15.6118 15.6748 15.6748 15.7713 15.7713 16.4807 16.4814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0753 ( 9897 PWs) bands (ev): -42.6775 -42.6775 -42.6774 -42.6774 -42.6339 -42.6339 -42.6339 -42.6339 -19.3796 -19.3796 -19.3787 -19.3787 -19.2359 -19.2359 -19.2352 -19.2352 -18.7536 -18.7536 -18.7528 -18.7528 -18.6090 -18.6090 -18.6080 -18.6080 -18.5598 -18.5598 -18.5597 -18.5597 -18.5273 -18.5273 -18.5273 -18.5273 1.5231 1.5231 1.5231 1.5231 1.5757 1.5757 1.5761 1.5761 3.1388 3.1388 3.2389 3.2389 3.5423 3.5423 3.5440 3.5440 3.6063 3.6063 3.6091 3.6091 3.9821 3.9821 3.9879 3.9879 4.9113 4.9113 5.1601 5.1601 9.3200 9.3200 9.8249 9.8249 11.5007 11.5007 11.7530 11.7530 12.0691 12.0691 12.0876 12.0876 12.3971 12.3971 12.6245 12.6245 14.5585 14.5585 14.6327 14.6327 14.7039 14.7039 14.7461 14.7461 15.0468 15.0469 15.0509 15.0509 15.5033 15.5033 15.6190 15.6190 15.6527 15.6528 15.7317 15.7317 16.4857 16.4869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9881 PWs) bands (ev): -42.6668 -42.6668 -42.6668 -42.6668 -42.6290 -42.6290 -42.6289 -42.6289 -19.3824 -19.3824 -19.3813 -19.3813 -19.2656 -19.2656 -19.2646 -19.2646 -18.7670 -18.7670 -18.7658 -18.7658 -18.6459 -18.6459 -18.6444 -18.6444 -18.5881 -18.5881 -18.5879 -18.5879 -18.5554 -18.5554 -18.5553 -18.5553 1.5241 1.5241 1.5243 1.5243 1.6309 1.6309 1.6342 1.6342 3.4746 3.4746 3.5122 3.5122 3.5752 3.5752 3.5880 3.5880 3.7313 3.7313 3.8049 3.8049 3.9362 3.9362 3.9800 3.9800 5.3260 5.3260 5.6437 5.6437 9.7274 9.7274 10.5900 10.5900 10.7390 10.7390 11.2725 11.2725 12.0829 12.0829 12.1059 12.1059 12.5021 12.5021 12.9566 12.9566 14.0639 14.0639 14.1095 14.1095 14.5594 14.5594 14.9803 14.9803 15.0569 15.0569 15.2625 15.2625 15.3500 15.3500 15.6580 15.6580 15.7299 15.7299 15.9099 15.9099 16.5303 16.5304 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 0.0753 ( 9870 PWs) bands (ev): -42.6668 -42.6668 -42.6668 -42.6668 -42.6289 -42.6289 -42.6289 -42.6289 -19.3821 -19.3821 -19.3816 -19.3816 -19.2654 -19.2654 -19.2649 -19.2649 -18.7667 -18.7667 -18.7661 -18.7661 -18.6455 -18.6455 -18.6447 -18.6447 -18.5880 -18.5880 -18.5880 -18.5880 -18.5554 -18.5554 -18.5553 -18.5553 1.5242 1.5242 1.5242 1.5242 1.6317 1.6317 1.6334 1.6334 3.4859 3.4859 3.5048 3.5048 3.5776 3.5776 3.5838 3.5838 3.7494 3.7494 3.7869 3.7869 3.9427 3.9427 3.9634 3.9634 5.4073 5.4073 5.5654 5.5654 9.8733 9.8733 10.2347 10.2347 11.0088 11.0088 11.2055 11.2055 12.0886 12.0886 12.1001 12.1001 12.6181 12.6181 12.8444 12.8444 14.0768 14.0768 14.0992 14.0992 14.6170 14.6170 14.7764 14.7764 15.2767 15.2767 15.2981 15.2981 15.3287 15.3287 15.5468 15.5468 15.7764 15.7764 15.8652 15.8652 16.5651 16.5653 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 0.3464-0.0000 ( 9853 PWs) bands (ev): -42.6529 -42.6529 -42.6529 -42.6529 -42.6235 -42.6235 -42.6234 -42.6234 -19.3880 -19.3880 -19.3874 -19.3874 -19.3077 -19.3077 -19.3070 -19.3070 -18.7805 -18.7805 -18.7798 -18.7798 -18.6954 -18.6954 -18.6946 -18.6946 -18.6255 -18.6255 -18.6249 -18.6249 -18.5755 -18.5755 -18.5752 -18.5752 1.5035 1.5035 1.5037 1.5037 1.6498 1.6498 1.6550 1.6550 3.5581 3.5581 3.5697 3.5697 3.6697 3.6697 3.7169 3.7169 3.9754 3.9754 4.0288 4.0288 4.0937 4.0937 4.1516 4.1516 6.3878 6.3878 6.5284 6.5284 10.0734 10.0734 10.6478 10.6478 10.7573 10.7573 11.0754 11.0754 12.0436 12.0436 12.0677 12.0677 12.5852 12.5852 13.0824 13.0824 13.4733 13.4733 13.5698 13.5698 14.1875 14.1875 14.3664 14.3664 15.5087 15.5087 15.5623 15.5623 15.7481 15.7481 15.8302 15.8302 16.2105 16.2105 16.3321 16.3321 16.5215 16.5216 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 0.9986 0.9986 0.0014 0.0014 0.0000 0.0000 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 0.0753 ( 9858 PWs) bands (ev): -42.6529 -42.6529 -42.6529 -42.6529 -42.6235 -42.6235 -42.6234 -42.6234 -19.3879 -19.3879 -19.3876 -19.3876 -19.3075 -19.3075 -19.3072 -19.3072 -18.7803 -18.7803 -18.7800 -18.7800 -18.6952 -18.6952 -18.6948 -18.6948 -18.6253 -18.6253 -18.6251 -18.6251 -18.5755 -18.5755 -18.5753 -18.5753 1.5035 1.5035 1.5036 1.5036 1.6511 1.6511 1.6537 1.6537 3.5614 3.5614 3.5672 3.5672 3.6788 3.6788 3.7019 3.7019 3.9942 3.9942 4.0200 4.0200 4.1051 4.1051 4.1343 4.1343 6.4225 6.4225 6.4927 6.4927 10.1740 10.1740 10.4213 10.4213 10.9115 10.9115 11.0308 11.0308 12.0496 12.0496 12.0616 12.0616 12.7119 12.7119 12.9557 12.9557 13.5086 13.5086 13.5530 13.5530 14.2292 14.2292 14.3189 14.3189 15.5553 15.5553 15.6023 15.6023 15.6807 15.6807 15.7369 15.7369 16.2448 16.2448 16.3013 16.3013 16.5658 16.5658 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 0.9705 0.9705 0.0432 0.0432 0.0000 0.0000 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 ( 9826 PWs) bands (ev): -42.6404 -42.6404 -42.6404 -42.6404 -42.6203 -42.6203 -42.6203 -42.6203 -19.3925 -19.3925 -19.3920 -19.3920 -19.3492 -19.3492 -19.3485 -19.3485 -18.7859 -18.7859 -18.7853 -18.7853 -18.7405 -18.7405 -18.7399 -18.7399 -18.6512 -18.6512 -18.6506 -18.6506 -18.5883 -18.5883 -18.5880 -18.5880 1.4724 1.4724 1.4726 1.4726 1.6364 1.6364 1.6400 1.6400 3.5043 3.5043 3.5114 3.5114 3.7602 3.7602 3.7755 3.7755 4.1514 4.1514 4.1619 4.1619 4.4146 4.4146 4.4360 4.4360 7.8665 7.8665 8.0497 8.0497 9.7932 9.7932 10.1347 10.1347 11.3178 11.3178 11.3507 11.3507 11.9651 11.9651 12.0056 12.0056 12.4571 12.4571 12.6266 12.6266 12.9117 12.9117 13.2379 13.2379 13.3199 13.3199 13.3778 13.3778 15.8077 15.8077 16.0501 16.0501 16.1184 16.1184 16.1854 16.1854 16.5236 16.5236 16.6121 16.6122 16.6592 16.6594 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 0.0753 ( 9825 PWs) bands (ev): -42.6404 -42.6404 -42.6404 -42.6404 -42.6203 -42.6203 -42.6203 -42.6203 -19.3924 -19.3924 -19.3922 -19.3922 -19.3490 -19.3490 -19.3487 -19.3487 -18.7857 -18.7857 -18.7855 -18.7855 -18.7404 -18.7404 -18.7401 -18.7401 -18.6511 -18.6511 -18.6508 -18.6508 -18.5882 -18.5882 -18.5881 -18.5881 1.4725 1.4725 1.4725 1.4725 1.6373 1.6373 1.6391 1.6391 3.5061 3.5061 3.5097 3.5097 3.7638 3.7638 3.7714 3.7714 4.1542 4.1542 4.1595 4.1595 4.4199 4.4199 4.4306 4.4306 7.9082 7.9082 7.9992 7.9992 9.8803 9.8803 10.0502 10.0502 11.3282 11.3282 11.3444 11.3444 11.9749 11.9749 11.9952 11.9952 12.4819 12.4819 12.5591 12.5591 13.0205 13.0205 13.1756 13.1756 13.3344 13.3344 13.3604 13.3604 15.8806 15.8806 16.0398 16.0398 16.0635 16.0635 16.0945 16.0945 16.5786 16.5786 16.6360 16.6360 16.7502 16.7502 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 ( 9774 PWs) bands (ev): -42.6348 -42.6348 -42.6348 -42.6348 -42.6198 -42.6198 -42.6198 -42.6198 -19.3909 -19.3909 -19.3903 -19.3903 -19.3702 -19.3702 -19.3694 -19.3694 -18.7816 -18.7816 -18.7810 -18.7810 -18.7638 -18.7638 -18.7631 -18.7631 -18.6595 -18.6595 -18.6589 -18.6589 -18.5930 -18.5930 -18.5928 -18.5928 1.4576 1.4576 1.4578 1.4578 1.6269 1.6269 1.6282 1.6282 3.4807 3.4807 3.4808 3.4808 3.7911 3.7911 3.7998 3.7998 4.2119 4.2119 4.2175 4.2175 4.5498 4.5498 4.5575 4.5575 9.1971 9.1971 9.5074 9.5074 9.6386 9.6386 9.7103 9.7103 10.9201 10.9201 11.1452 11.1452 11.4646 11.4646 11.8632 11.8632 11.9417 11.9417 11.9765 11.9765 12.9154 12.9154 13.0791 13.0791 13.3029 13.3029 13.3231 13.3231 15.9135 15.9135 16.2392 16.2392 16.3055 16.3055 16.3891 16.3891 16.6156 16.6156 16.7039 16.7039 16.7089 16.7089 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 0.0753 ( 9782 PWs) bands (ev): -42.6348 -42.6348 -42.6348 -42.6348 -42.6198 -42.6198 -42.6198 -42.6198 -19.3907 -19.3907 -19.3905 -19.3905 -19.3700 -19.3700 -19.3696 -19.3696 -18.7814 -18.7814 -18.7812 -18.7812 -18.7636 -18.7636 -18.7633 -18.7633 -18.6594 -18.6594 -18.6591 -18.6591 -18.5929 -18.5929 -18.5928 -18.5928 1.4576 1.4576 1.4577 1.4577 1.6272 1.6272 1.6279 1.6279 3.4807 3.4807 3.4808 3.4808 3.7933 3.7933 3.7977 3.7977 4.2133 4.2133 4.2161 4.2161 4.5518 4.5518 4.5556 4.5556 9.2622 9.2622 9.4136 9.4136 9.6597 9.6597 9.6900 9.6900 11.0105 11.0105 11.1159 11.1159 11.5379 11.5379 11.7430 11.7430 11.9438 11.9438 11.9648 11.9648 12.9631 12.9631 13.0426 13.0426 13.3097 13.3097 13.3194 13.3194 16.0057 16.0057 16.2274 16.2275 16.2579 16.2579 16.2920 16.2920 16.6629 16.6629 16.6956 16.6956 16.8341 16.8341 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 ( 9859 PWs) bands (ev): -42.6702 -42.6702 -42.6701 -42.6701 -42.6305 -42.6305 -42.6304 -42.6304 -19.3814 -19.3814 -19.3801 -19.3801 -19.2560 -19.2560 -19.2549 -19.2549 -18.7629 -18.7629 -18.7616 -18.7616 -18.6342 -18.6342 -18.6325 -18.6325 -18.5780 -18.5780 -18.5779 -18.5779 -18.5495 -18.5495 -18.5494 -18.5494 1.5269 1.5269 1.5400 1.5400 1.6103 1.6103 1.6186 1.6186 3.3667 3.3667 3.4352 3.4352 3.5416 3.5416 3.6057 3.6057 3.7158 3.7158 3.7356 3.7356 3.9283 3.9283 3.9712 3.9712 5.1349 5.1349 5.5089 5.5089 9.5413 9.5413 10.4666 10.4666 10.8787 10.8787 11.4536 11.4536 11.9926 11.9926 12.0559 12.0559 12.5619 12.5619 12.9280 12.9280 14.2836 14.2836 14.3454 14.3454 14.5210 14.5210 14.8010 14.8010 15.0753 15.0753 15.2319 15.2319 15.3215 15.3215 15.5662 15.5662 15.7360 15.7360 15.7900 15.7900 16.4589 16.4592 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 0.3768 0.3768 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0753 ( 9881 PWs) bands (ev): -42.6702 -42.6702 -42.6701 -42.6701 -42.6304 -42.6304 -42.6304 -42.6304 -19.3811 -19.3811 -19.3804 -19.3804 -19.2557 -19.2557 -19.2552 -19.2552 -18.7626 -18.7626 -18.7620 -18.7620 -18.6338 -18.6338 -18.6329 -18.6329 -18.5780 -18.5780 -18.5779 -18.5779 -18.5495 -18.5495 -18.5494 -18.5494 1.5269 1.5269 1.5400 1.5400 1.6103 1.6103 1.6186 1.6186 3.3859 3.3859 3.4225 3.4225 3.5507 3.5507 3.5895 3.5895 3.7143 3.7143 3.7348 3.7348 3.9341 3.9341 3.9569 3.9569 5.2310 5.2310 5.4168 5.4168 9.7083 9.7083 10.1178 10.1178 11.1470 11.1470 11.3811 11.3811 12.0048 12.0048 12.0359 12.0359 12.6490 12.6490 12.8314 12.8314 14.2974 14.2974 14.3285 14.3285 14.5849 14.5849 14.7214 14.7214 15.1020 15.1020 15.1609 15.1609 15.4741 15.4741 15.5902 15.5902 15.6914 15.6914 15.7179 15.7179 16.4713 16.4717 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 0.1801 0.1801 0.0219 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9866 PWs) bands (ev): -42.6579 -42.6579 -42.6578 -42.6578 -42.6252 -42.6252 -42.6252 -42.6252 -19.3855 -19.3855 -19.3848 -19.3848 -19.2914 -19.2914 -19.2907 -19.2907 -18.7752 -18.7752 -18.7744 -18.7744 -18.6773 -18.6773 -18.6762 -18.6762 -18.6111 -18.6111 -18.6107 -18.6107 -18.5743 -18.5743 -18.5740 -18.5740 1.5287 1.5287 1.5446 1.5446 1.6406 1.6406 1.6469 1.6469 3.5009 3.5009 3.5481 3.5481 3.7090 3.7090 3.7448 3.7448 3.8359 3.8359 3.8957 3.8957 3.9968 3.9968 4.0666 4.0666 5.9702 5.9702 6.1442 6.1442 10.2082 10.2082 10.5337 10.5337 10.8953 10.8953 10.9443 10.9443 11.8285 11.8285 11.9824 11.9824 12.7253 12.7253 13.1124 13.1124 13.7533 13.7533 13.9453 13.9453 14.4240 14.4240 14.6824 14.6824 14.9660 14.9660 15.3379 15.3379 15.4293 15.4293 15.9616 15.9616 16.0108 16.0108 16.1428 16.1428 16.2882 16.2882 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 0.0753 ( 9873 PWs) bands (ev): -42.6578 -42.6578 -42.6578 -42.6578 -42.6252 -42.6252 -42.6252 -42.6252 -19.3853 -19.3853 -19.3850 -19.3850 -19.2913 -19.2913 -19.2909 -19.2909 -18.7750 -18.7750 -18.7746 -18.7746 -18.6771 -18.6771 -18.6765 -18.6765 -18.6111 -18.6111 -18.6107 -18.6107 -18.5742 -18.5742 -18.5741 -18.5741 1.5287 1.5287 1.5446 1.5446 1.6411 1.6411 1.6465 1.6465 3.5037 3.5037 3.5432 3.5432 3.7161 3.7161 3.7328 3.7328 3.8572 3.8572 3.8870 3.8870 4.0056 4.0056 4.0498 4.0498 6.0139 6.0139 6.1010 6.1010 10.2805 10.2805 10.4398 10.4398 10.9183 10.9183 10.9401 10.9401 11.8583 11.8583 11.9324 11.9324 12.8338 12.8338 13.0239 13.0239 13.7951 13.7951 13.8891 13.8891 14.4853 14.4853 14.6172 14.6172 15.0304 15.0304 15.2046 15.2046 15.5921 15.5921 15.8230 15.8230 16.0604 16.0604 16.1128 16.1128 16.3594 16.3594 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 0.4041-0.0000 ( 9837 PWs) bands (ev): -42.6445 -42.6445 -42.6444 -42.6444 -42.6211 -42.6211 -42.6210 -42.6210 -19.3908 -19.3908 -19.3904 -19.3904 -19.3326 -19.3326 -19.3320 -19.3320 -18.7838 -18.7838 -18.7833 -18.7833 -18.7223 -18.7223 -18.7218 -18.7218 -18.6451 -18.6451 -18.6444 -18.6444 -18.5917 -18.5917 -18.5914 -18.5914 1.5121 1.5121 1.5267 1.5267 1.6420 1.6420 1.6459 1.6459 3.5110 3.5110 3.5377 3.5377 3.7472 3.7472 3.7675 3.7675 4.0290 4.0290 4.0497 4.0497 4.3076 4.3076 4.3434 4.3434 7.2703 7.2703 7.3763 7.3763 10.0204 10.0204 10.4101 10.4101 11.1210 11.1210 11.2919 11.2919 11.7270 11.7270 11.8586 11.8586 12.7510 12.7510 13.0671 13.0671 13.2754 13.2754 13.6170 13.6170 13.6880 13.6880 13.9871 13.9871 15.3791 15.3791 15.4655 15.4655 15.8113 15.8113 16.0475 16.0475 16.2108 16.2108 16.4466 16.4466 16.5585 16.5585 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 0.0753 ( 9845 PWs) bands (ev): -42.6444 -42.6444 -42.6444 -42.6444 -42.6211 -42.6211 -42.6210 -42.6210 -19.3907 -19.3907 -19.3905 -19.3905 -19.3325 -19.3325 -19.3321 -19.3321 -18.7837 -18.7837 -18.7834 -18.7834 -18.7222 -18.7222 -18.7219 -18.7219 -18.6450 -18.6450 -18.6445 -18.6445 -18.5916 -18.5916 -18.5915 -18.5915 1.5121 1.5121 1.5267 1.5267 1.6429 1.6429 1.6451 1.6451 3.5117 3.5117 3.5371 3.5371 3.7511 3.7511 3.7624 3.7624 4.0314 4.0314 4.0486 4.0486 4.3149 4.3149 4.3357 4.3357 7.2956 7.2956 7.3490 7.3490 10.1049 10.1049 10.2952 10.2952 11.1830 11.1830 11.2639 11.2639 11.7546 11.7546 11.8200 11.8200 12.8150 12.8150 12.9589 12.9589 13.3873 13.3873 13.5457 13.5457 13.7631 13.7631 13.9118 13.9118 15.3883 15.3883 15.4697 15.4697 15.8366 15.8366 16.0164 16.0164 16.2322 16.2322 16.4223 16.4223 16.5776 16.5777 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 ( 9809 PWs) bands (ev): -42.6349 -42.6349 -42.6349 -42.6349 -42.6198 -42.6198 -42.6198 -42.6198 -19.3912 -19.3912 -19.3908 -19.3908 -19.3646 -19.3646 -19.3639 -19.3639 -18.7845 -18.7845 -18.7842 -18.7842 -18.7538 -18.7538 -18.7534 -18.7534 -18.6638 -18.6638 -18.6631 -18.6631 -18.6016 -18.6016 -18.6014 -18.6014 1.4934 1.4934 1.5077 1.5077 1.6306 1.6306 1.6325 1.6325 3.4919 3.4919 3.5013 3.5013 3.7840 3.7840 3.7909 3.7909 4.1242 4.1242 4.1425 4.1425 4.5455 4.5455 4.5532 4.5532 8.8201 8.8201 9.0400 9.0400 9.8149 9.8149 9.9823 9.9823 11.3216 11.3216 11.4667 11.4667 11.5790 11.5790 11.7035 11.7035 11.8474 11.8474 12.1896 12.1896 12.9817 12.9817 13.2921 13.2921 13.3529 13.3529 13.5777 13.5777 15.4852 15.4852 15.8764 15.8764 16.1663 16.1663 16.2037 16.2037 16.2313 16.2313 16.6935 16.6936 16.7467 16.7467 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 0.0753 ( 9814 PWs) bands (ev): -42.6349 -42.6349 -42.6349 -42.6349 -42.6198 -42.6198 -42.6198 -42.6198 -19.3911 -19.3911 -19.3908 -19.3908 -19.3644 -19.3644 -19.3640 -19.3640 -18.7844 -18.7844 -18.7842 -18.7842 -18.7537 -18.7537 -18.7535 -18.7535 -18.6637 -18.6637 -18.6632 -18.6632 -18.6015 -18.6015 -18.6014 -18.6014 1.4934 1.4934 1.5077 1.5077 1.6310 1.6310 1.6321 1.6321 3.4920 3.4920 3.5012 3.5012 3.7855 3.7855 3.7894 3.7894 4.1244 4.1244 4.1424 4.1424 4.5464 4.5464 4.5523 4.5523 8.8673 8.8673 8.9756 8.9756 9.8665 9.8665 9.9485 9.9485 11.3375 11.3375 11.3966 11.3966 11.6616 11.6616 11.7034 11.7034 11.9032 11.9032 12.0806 12.0806 13.0504 13.0504 13.1861 13.1861 13.4447 13.4447 13.5407 13.5407 15.5730 15.5730 15.7691 15.7691 16.1291 16.1291 16.1399 16.1399 16.3620 16.3620 16.5585 16.5585 16.8665 16.8666 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 ( 9859 PWs) bands (ev): -42.6460 -42.6460 -42.6459 -42.6459 -42.6214 -42.6214 -42.6214 -42.6214 -19.3895 -19.3895 -19.3892 -19.3892 -19.3253 -19.3253 -19.3248 -19.3248 -18.7814 -18.7814 -18.7810 -18.7810 -18.7146 -18.7146 -18.7140 -18.7140 -18.6412 -18.6412 -18.6405 -18.6405 -18.5988 -18.5988 -18.5985 -18.5985 1.5532 1.5532 1.5797 1.5797 1.6344 1.6344 1.6411 1.6411 3.4928 3.4928 3.5347 3.5347 3.7977 3.7977 3.8066 3.8066 3.9139 3.9139 3.9309 3.9309 4.2692 4.2692 4.3101 4.3101 7.0971 7.0971 7.1392 7.1392 10.2609 10.2609 10.5922 10.5922 10.9306 10.9306 11.2589 11.2589 11.4946 11.4946 11.7293 11.7293 12.9158 12.9158 13.0075 13.0075 13.4959 13.4959 13.9185 13.9185 14.3924 14.3924 14.5062 14.5062 14.5425 14.5425 15.2316 15.2316 15.6524 15.6524 15.7542 15.7542 16.1528 16.1528 16.3486 16.3487 16.6033 16.6035 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 0.0002 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 = 0.2000 0.3464 0.0753 ( 9868 PWs) bands (ev): -42.6460 -42.6460 -42.6459 -42.6459 -42.6214 -42.6214 -42.6214 -42.6214 -19.3895 -19.3895 -19.3893 -19.3893 -19.3252 -19.3252 -19.3248 -19.3248 -18.7814 -18.7814 -18.7810 -18.7810 -18.7145 -18.7145 -18.7140 -18.7140 -18.6412 -18.6412 -18.6405 -18.6405 -18.5988 -18.5988 -18.5986 -18.5986 1.5532 1.5532 1.5797 1.5797 1.6345 1.6345 1.6409 1.6409 3.4936 3.4936 3.5337 3.5337 3.7994 3.7994 3.8038 3.8038 3.9178 3.9178 3.9284 3.9284 4.2778 4.2778 4.3013 4.3013 7.1066 7.1066 7.1299 7.1299 10.3152 10.3152 10.4628 10.4628 11.0793 11.0793 11.2252 11.2252 11.5233 11.5233 11.6387 11.6387 12.9393 12.9393 12.9835 12.9835 13.6300 13.6300 13.8897 13.8897 14.1951 14.1951 14.3647 14.3647 14.8357 14.8357 15.1705 15.1705 15.6619 15.6619 15.9436 15.9436 16.0359 16.0359 16.3127 16.3127 16.5700 16.5704 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 0.9975 0.9975 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 9826 PWs) bands (ev): -42.6349 -42.6349 -42.6349 -42.6349 -42.6197 -42.6197 -42.6197 -42.6197 -19.3907 -19.3907 -19.3905 -19.3905 -19.3563 -19.3563 -19.3558 -19.3558 -18.7864 -18.7864 -18.7860 -18.7860 -18.7389 -18.7389 -18.7387 -18.7387 -18.6702 -18.6702 -18.6694 -18.6694 -18.6179 -18.6179 -18.6176 -18.6176 1.5658 1.5658 1.5919 1.5919 1.6325 1.6325 1.6348 1.6348 3.5195 3.5195 3.5418 3.5418 3.7845 3.7845 3.7913 3.7913 3.9641 3.9641 3.9835 3.9835 4.5361 4.5361 4.5492 4.5492 8.5156 8.5156 8.5888 8.5888 10.1287 10.1287 10.3182 10.3182 11.2285 11.2285 11.3729 11.3729 11.4708 11.4708 11.5005 11.5005 12.6961 12.6961 12.8123 12.8123 13.1297 13.1297 13.3189 13.3189 13.9470 13.9470 14.1584 14.1584 14.8656 14.8656 15.2622 15.2622 15.4337 15.4337 16.0285 16.0285 16.0690 16.0690 16.4081 16.4081 16.8183 16.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 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 0.0753 ( 9824 PWs) bands (ev): -42.6349 -42.6349 -42.6349 -42.6349 -42.6197 -42.6197 -42.6197 -42.6197 -19.3907 -19.3907 -19.3905 -19.3905 -19.3563 -19.3563 -19.3558 -19.3558 -18.7863 -18.7863 -18.7861 -18.7861 -18.7389 -18.7389 -18.7387 -18.7387 -18.6702 -18.6702 -18.6695 -18.6695 -18.6178 -18.6178 -18.6177 -18.6177 1.5658 1.5658 1.5919 1.5919 1.6327 1.6327 1.6345 1.6345 3.5196 3.5196 3.5417 3.5417 3.7855 3.7855 3.7902 3.7902 3.9643 3.9643 3.9834 3.9834 4.5390 4.5390 4.5463 4.5463 8.5325 8.5325 8.5702 8.5702 10.1725 10.1725 10.2664 10.2664 11.2858 11.2858 11.3645 11.3645 11.4596 11.4596 11.4693 11.4693 12.7029 12.7029 12.7760 12.7760 13.2016 13.2016 13.3122 13.3122 13.9351 13.9351 14.0757 14.0757 15.0125 15.0125 15.2028 15.2028 15.5184 15.5184 15.8073 15.8073 16.1364 16.1364 16.3324 16.3324 16.8408 16.8408 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 0.5774-0.0000 ( 9846 PWs) bands (ev): -42.6295 -42.6295 -42.6295 -42.6295 -42.6202 -42.6202 -42.6202 -42.6202 -19.3877 -19.3877 -19.3875 -19.3875 -19.3720 -19.3720 -19.3714 -19.3714 -18.7902 -18.7902 -18.7898 -18.7898 -18.7444 -18.7444 -18.7442 -18.7442 -18.6829 -18.6829 -18.6822 -18.6822 -18.6251 -18.6251 -18.6248 -18.6248 1.5671 1.5671 1.5910 1.5910 1.6322 1.6322 1.6339 1.6339 3.5349 3.5349 3.5429 3.5429 3.7818 3.7818 3.7933 3.7933 3.9754 3.9754 4.0008 4.0008 4.6435 4.6435 4.6439 4.6439 9.6757 9.6757 9.7139 9.7139 9.9984 9.9984 10.0828 10.0828 11.1476 11.1476 11.1992 11.1992 11.3528 11.3528 11.5714 11.5714 11.8469 11.8469 12.3269 12.3269 13.1316 13.1316 13.3211 13.3211 13.6731 13.6731 14.0134 14.0134 14.7539 14.7539 15.5617 15.5617 15.6974 15.6974 16.0718 16.0718 16.2073 16.2073 16.2232 16.2232 16.8452 16.8453 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 0.5774 0.0753 ( 9823 PWs) bands (ev): -42.6296 -42.6296 -42.6295 -42.6295 -42.6202 -42.6202 -42.6202 -42.6202 -19.3877 -19.3877 -19.3875 -19.3875 -19.3720 -19.3720 -19.3714 -19.3714 -18.7902 -18.7902 -18.7899 -18.7899 -18.7444 -18.7444 -18.7443 -18.7443 -18.6829 -18.6829 -18.6822 -18.6822 -18.6250 -18.6250 -18.6248 -18.6248 1.5671 1.5671 1.5910 1.5910 1.6323 1.6323 1.6338 1.6338 3.5349 3.5349 3.5429 3.5429 3.7818 3.7818 3.7932 3.7932 3.9754 3.9754 4.0007 4.0007 4.6430 4.6430 4.6444 4.6444 9.6876 9.6876 9.7075 9.7075 10.0134 10.0134 10.0556 10.0556 11.1537 11.1537 11.1873 11.1873 11.3979 11.3979 11.4976 11.4976 11.9850 11.9850 12.2155 12.2155 13.1592 13.1592 13.2536 13.2536 13.7702 13.7702 13.9527 13.9527 14.9262 14.9262 15.3075 15.3075 15.7418 15.7418 15.8768 15.8768 16.2986 16.2986 16.3738 16.3738 16.7977 16.7977 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 = 0.3000 0.5196-0.0000 ( 9832 PWs) bands (ev): -42.6269 -42.6269 -42.6268 -42.6268 -42.6211 -42.6211 -42.6211 -42.6211 -19.3864 -19.3864 -19.3863 -19.3863 -19.3729 -19.3729 -19.3724 -19.3724 -18.7948 -18.7948 -18.7943 -18.7943 -18.7293 -18.7293 -18.7291 -18.7291 -18.6980 -18.6980 -18.6974 -18.6974 -18.6377 -18.6377 -18.6371 -18.6371 1.6116 1.6116 1.6230 1.6230 1.6308 1.6308 1.6500 1.6500 3.5993 3.5993 3.6026 3.6026 3.7627 3.7627 3.7982 3.7982 3.8650 3.8650 3.8836 3.8836 4.6772 4.6772 4.6791 4.6791 9.7172 9.7172 9.7756 9.7756 10.3312 10.3312 10.3700 10.3700 10.8250 10.8250 10.9295 10.9295 11.4556 11.4556 11.6144 11.6144 12.4075 12.4075 12.7334 12.7334 13.1665 13.1665 13.3646 13.3646 13.7719 13.7719 14.0293 14.0293 14.2967 14.2967 15.3324 15.3324 15.4012 15.4012 15.8916 15.8916 16.0335 16.0335 16.1818 16.1818 16.6541 16.6541 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 0.1873 0.1873 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 0.0753 ( 9820 PWs) bands (ev): -42.6269 -42.6269 -42.6268 -42.6268 -42.6211 -42.6211 -42.6211 -42.6211 -19.3865 -19.3865 -19.3862 -19.3862 -19.3729 -19.3729 -19.3724 -19.3724 -18.7946 -18.7946 -18.7944 -18.7944 -18.7293 -18.7293 -18.7291 -18.7291 -18.6979 -18.6979 -18.6974 -18.6974 -18.6376 -18.6376 -18.6372 -18.6372 1.6116 1.6116 1.6230 1.6230 1.6308 1.6308 1.6500 1.6500 3.5993 3.5993 3.6026 3.6026 3.7627 3.7627 3.7982 3.7982 3.8650 3.8650 3.8836 3.8836 4.6776 4.6776 4.6787 4.6787 9.7309 9.7309 9.7605 9.7605 10.3393 10.3393 10.3591 10.3591 10.8533 10.8533 10.9055 10.9055 11.4873 11.4873 11.5685 11.5685 12.4777 12.4777 12.6882 12.6882 13.1768 13.1768 13.3136 13.3136 13.7283 13.7283 13.9741 13.9741 14.6282 14.6282 15.1269 15.1269 15.3842 15.3842 15.5922 15.5922 16.2645 16.2645 16.2955 16.2955 16.7084 16.7084 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 the Fermi energy is 14.2768 ev ! total energy = -719.65308278 Ry Harris-Foulkes estimate = -719.65308278 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -167.90436660 Ry hartree contribution = 130.91117422 Ry xc contribution = -131.11146794 Ry ewald contribution = -551.54830070 Ry smearing contrib. (-TS) = -0.00012175 Ry convergence has been achieved in 14 iterations Writing output data file Ti2TlC.save init_run : 2.97s CPU 3.21s WALL ( 1 calls) electrons : 181.28s CPU 184.11s WALL ( 1 calls) Called by init_run: wfcinit : 2.71s CPU 2.83s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 161.79s CPU 164.10s WALL ( 14 calls) sum_band : 18.11s CPU 18.31s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 1.21s CPU 1.23s WALL ( 15 calls) mix_rho : 0.09s CPU 0.08s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.57s WALL ( 812 calls) cegterg : 154.39s CPU 155.83s WALL ( 392 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.08s WALL ( 392 calls) addusdens : 0.50s CPU 0.51s WALL ( 14 calls) Called by *egterg: h_psi : 88.82s CPU 89.69s WALL ( 2251 calls) s_psi : 5.63s CPU 5.64s WALL ( 2251 calls) g_psi : 0.28s CPU 0.27s WALL ( 1831 calls) cdiaghg : 38.43s CPU 38.84s WALL ( 2223 calls) cegterg:over : 8.26s CPU 8.28s WALL ( 1831 calls) cegterg:upda : 7.66s CPU 7.60s WALL ( 1831 calls) cegterg:last : 2.60s CPU 2.68s WALL ( 420 calls) cdiaghg:chol : 2.38s CPU 2.34s WALL ( 2223 calls) cdiaghg:inve : 1.73s CPU 1.72s WALL ( 2223 calls) cdiaghg:para : 3.16s CPU 3.12s WALL ( 4446 calls) Called by h_psi: h_psi:vloc : 72.76s CPU 73.65s WALL ( 2251 calls) h_psi:vnl : 15.70s CPU 15.68s WALL ( 2251 calls) add_vuspsi : 8.28s CPU 8.12s WALL ( 2251 calls) General routines calbec : 9.68s CPU 10.10s WALL ( 2643 calls) fft : 0.17s CPU 0.16s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 81.49s CPU 81.99s WALL ( 532156 calls) interpolate : 0.07s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 27.52s CPU 28.02s WALL ( 532721 calls) PWSCF : 3m 9.58s CPU 3m16.62s WALL This run was terminated on: 17:32: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=