Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:20:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.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 23 22 6 2298 2220 338 Max 25 23 7 2311 2247 349 Sum 835 817 241 82981 80345 12319 bravais-lattice index = 14 lattice parameter (alat) = 6.0641 a.u. unit-cell volume = 831.1133 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 6.064131 celldm(2)= 1.000000 celldm(3)= 4.303521 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 4.303521 ) 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 0.232368 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 Pb 14.00 207.20000 Pb( 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 ) ( -2.1517607 ) 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 ) ( 2.1517607 ) 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 ) ( -2.1517607 ) 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 ) ( -2.1517607 ) 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 ) ( 2.1517607 ) 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 ) ( 2.1517607 ) 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 ) ( 2.1517607 ) 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 ) ( -2.1517607 ) 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 ) ( 2.1517607 ) 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 ) ( 2.1517607 ) 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 ) ( -2.1517607 ) 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 ) ( -2.1517607 ) 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 0.0774559), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0774559), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0774559), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0774559), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0774559), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0774559), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0774559), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0774559), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0774559), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0774559), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0774559), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0774559), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0774559), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0774559), 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: 82981 G-vectors FFT dimensions: ( 36, 36, 160) Smooth grid: 80345 G-vectors FFT dimensions: ( 36, 36, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 600, 100) NL pseudopotentials 1.06 Mb ( 300, 232) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2301) G-vector shells 0.01 Mb ( 1052) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.66 Mb ( 600, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.71 Mb ( 232, 2, 100) 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 83.55011, renormalised to 84.00000 Starting wfc are 52 randomized atomic wfcs + 48 random wfc total cpu time spent up to now is 4.8 secs per-process dynamical memory: 53.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.4 total cpu time spent up to now is 32.4 secs total energy = -753.93434466 Ry Harris-Foulkes estimate = -757.48248098 Ry estimated scf accuracy < 4.19703483 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 4.9 total cpu time spent up to now is 48.2 secs total energy = -750.57585875 Ry Harris-Foulkes estimate = -762.60711671 Ry estimated scf accuracy < 42.35877037 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 4.9 total cpu time spent up to now is 63.6 secs total energy = -756.47534348 Ry Harris-Foulkes estimate = -757.12818308 Ry estimated scf accuracy < 2.21283525 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 2.9 total cpu time spent up to now is 73.4 secs total energy = -756.73708450 Ry Harris-Foulkes estimate = -756.74637136 Ry estimated scf accuracy < 0.05231786 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-05, avg # of iterations = 8.4 total cpu time spent up to now is 91.2 secs total energy = -756.74620416 Ry Harris-Foulkes estimate = -756.75214699 Ry estimated scf accuracy < 0.01663105 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 4.0 total cpu time spent up to now is 102.5 secs total energy = -756.74862746 Ry Harris-Foulkes estimate = -756.75001763 Ry estimated scf accuracy < 0.00359714 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-06, avg # of iterations = 5.1 total cpu time spent up to now is 114.1 secs total energy = -756.74876569 Ry Harris-Foulkes estimate = -756.74901725 Ry estimated scf accuracy < 0.00052041 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-07, avg # of iterations = 6.0 total cpu time spent up to now is 129.4 secs total energy = -756.74895303 Ry Harris-Foulkes estimate = -756.74898591 Ry estimated scf accuracy < 0.00010403 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 3.0 total cpu time spent up to now is 139.4 secs total energy = -756.74896268 Ry Harris-Foulkes estimate = -756.74896463 Ry estimated scf accuracy < 0.00000460 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-09, avg # of iterations = 5.2 total cpu time spent up to now is 153.2 secs total energy = -756.74896503 Ry Harris-Foulkes estimate = -756.74896522 Ry estimated scf accuracy < 0.00000079 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-10, avg # of iterations = 2.4 total cpu time spent up to now is 162.2 secs total energy = -756.74896496 Ry Harris-Foulkes estimate = -756.74896507 Ry estimated scf accuracy < 0.00000028 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 3.6 total cpu time spent up to now is 173.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10053 PWs) bands (ev): -42.2421 -42.2421 -42.2420 -42.2420 -42.1710 -42.1710 -42.1709 -42.1709 -18.9853 -18.9853 -18.9834 -18.9834 -18.7798 -18.7798 -18.7785 -18.7785 -18.3494 -18.3494 -18.3481 -18.3481 -18.1487 -18.1487 -18.1465 -18.1465 -18.1401 -18.1401 -18.1401 -18.1401 -18.0766 -18.0766 -18.0766 -18.0766 -3.6711 -3.6711 -3.6710 -3.6710 -3.5504 -3.5504 -3.5501 -3.5501 -1.2183 -1.2183 -1.2183 -1.2183 -1.0943 -1.0943 -1.0939 -1.0939 -0.8985 -0.8985 -0.8984 -0.8984 2.5719 2.5719 2.9886 2.9886 3.5373 3.5373 4.2047 4.2047 8.9021 8.9021 10.1363 10.1363 11.0245 11.0245 11.9556 11.9556 11.9626 11.9626 11.9927 11.9927 11.9937 11.9937 12.3017 12.3017 15.0903 15.0903 15.0941 15.0941 15.1019 15.1019 15.1097 15.1097 15.3016 15.3016 15.3994 15.3994 15.9747 15.9747 16.0193 16.0193 16.1508 16.1508 16.1535 16.1535 16.9327 16.9333 16.9364 16.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0775 ( 10070 PWs) bands (ev): -42.2420 -42.2420 -42.2420 -42.2420 -42.1709 -42.1709 -42.1709 -42.1709 -18.9849 -18.9849 -18.9839 -18.9839 -18.7795 -18.7795 -18.7788 -18.7788 -18.3491 -18.3491 -18.3484 -18.3484 -18.1481 -18.1481 -18.1470 -18.1470 -18.1401 -18.1401 -18.1401 -18.1401 -18.0766 -18.0766 -18.0766 -18.0766 -3.6711 -3.6711 -3.6711 -3.6711 -3.5503 -3.5503 -3.5502 -3.5502 -1.2183 -1.2183 -1.2183 -1.2183 -1.0942 -1.0942 -1.0940 -1.0940 -0.8985 -0.8985 -0.8984 -0.8984 2.6421 2.6421 2.8308 2.8308 3.7529 3.7529 4.0665 4.0665 9.1252 9.1252 9.6788 9.6788 11.4905 11.4905 11.9580 11.9580 11.9701 11.9701 11.9851 11.9851 11.9859 11.9859 12.0743 12.0743 15.0914 15.0914 15.0933 15.0933 15.1042 15.1042 15.1081 15.1081 15.3297 15.3297 15.3782 15.3782 16.0165 16.0165 16.0517 16.0518 16.1044 16.1045 16.1188 16.1188 16.9381 16.9402 16.9443 16.9459 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 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 10047 PWs) bands (ev): -42.2380 -42.2380 -42.2379 -42.2379 -42.1700 -42.1700 -42.1699 -42.1699 -18.9844 -18.9844 -18.9828 -18.9828 -18.7917 -18.7917 -18.7905 -18.7905 -18.3533 -18.3533 -18.3521 -18.3521 -18.1751 -18.1751 -18.1738 -18.1738 -18.1340 -18.1340 -18.1333 -18.1333 -18.0890 -18.0890 -18.0889 -18.0889 -3.6610 -3.6610 -3.6610 -3.6610 -3.5442 -3.5442 -3.5440 -3.5440 -1.2015 -1.2015 -1.2015 -1.2015 -1.0781 -1.0781 -1.0779 -1.0779 -0.9141 -0.9141 -0.9137 -0.9137 2.7683 2.7683 3.1811 3.1811 3.6579 3.6579 4.2893 4.2893 9.1185 9.1185 10.3080 10.3080 10.8588 10.8588 11.7552 11.7552 11.9936 11.9936 12.0223 12.0223 12.1174 12.1174 12.3908 12.3908 14.8639 14.8639 14.9090 14.9090 15.1766 15.1766 15.1899 15.1899 15.2268 15.2268 15.3767 15.3767 15.6885 15.6885 15.9598 15.9598 15.9638 15.9638 16.1502 16.1502 16.9901 16.9926 16.9985 17.0021 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 0.9913 0.9913 0.8061 0.8061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0775 ( 10063 PWs) bands (ev): -42.2380 -42.2380 -42.2379 -42.2379 -42.1700 -42.1700 -42.1699 -42.1699 -18.9840 -18.9840 -18.9832 -18.9832 -18.7914 -18.7914 -18.7908 -18.7908 -18.3530 -18.3530 -18.3524 -18.3524 -18.1747 -18.1747 -18.1741 -18.1741 -18.1338 -18.1338 -18.1335 -18.1335 -18.0889 -18.0889 -18.0889 -18.0889 -3.6610 -3.6610 -3.6610 -3.6610 -3.5441 -3.5441 -3.5441 -3.5441 -1.2015 -1.2015 -1.2015 -1.2015 -1.0781 -1.0781 -1.0779 -1.0779 -0.9140 -0.9140 -0.9138 -0.9138 2.8367 2.8367 3.0217 3.0217 3.8682 3.8682 4.1622 4.1622 9.3225 9.3225 9.8383 9.8383 11.2901 11.2901 11.6631 11.6631 12.0006 12.0006 12.0149 12.0149 12.1516 12.1516 12.2851 12.2851 14.8728 14.8728 14.8946 14.8946 15.1797 15.1797 15.1867 15.1867 15.2614 15.2614 15.3333 15.3333 15.7635 15.7635 15.8964 15.8964 16.0089 16.0089 16.1021 16.1021 16.9928 16.9928 16.9970 16.9970 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 0.9835 0.9835 0.9225 0.9225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10067 PWs) bands (ev): -42.2270 -42.2270 -42.2269 -42.2269 -42.1678 -42.1678 -42.1677 -42.1677 -18.9829 -18.9829 -18.9818 -18.9818 -18.8250 -18.8250 -18.8240 -18.8240 -18.3621 -18.3621 -18.3611 -18.3611 -18.2198 -18.2198 -18.2187 -18.2187 -18.1502 -18.1502 -18.1500 -18.1500 -18.1109 -18.1109 -18.1107 -18.1107 -3.6415 -3.6415 -3.6414 -3.6414 -3.5296 -3.5296 -3.5294 -3.5294 -1.1755 -1.1755 -1.1754 -1.1754 -1.0313 -1.0313 -1.0306 -1.0306 -0.9358 -0.9358 -0.9352 -0.9352 3.3440 3.3440 3.7726 3.7726 3.9736 3.9736 4.5417 4.5417 9.6988 9.6988 10.5720 10.5720 10.7601 10.7601 11.2986 11.2986 12.0566 12.0566 12.0756 12.0756 12.2854 12.2854 12.6498 12.6498 14.2531 14.2531 14.3549 14.3549 14.8480 14.8480 15.0485 15.0485 15.3301 15.3301 15.3945 15.3945 15.4470 15.4470 15.8346 15.8346 16.0789 16.0789 16.2959 16.2959 16.9785 16.9785 17.0783 17.0784 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 0.9973 0.9973 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0775 ( 10088 PWs) bands (ev): -42.2270 -42.2270 -42.2270 -42.2270 -42.1678 -42.1678 -42.1678 -42.1678 -18.9826 -18.9826 -18.9821 -18.9821 -18.8247 -18.8247 -18.8243 -18.8243 -18.3619 -18.3619 -18.3614 -18.3614 -18.2195 -18.2195 -18.2190 -18.2190 -18.1502 -18.1502 -18.1501 -18.1501 -18.1108 -18.1108 -18.1107 -18.1107 -3.6415 -3.6415 -3.6414 -3.6414 -3.5296 -3.5296 -3.5295 -3.5295 -1.1755 -1.1755 -1.1754 -1.1754 -1.0311 -1.0311 -1.0307 -1.0307 -0.9356 -0.9356 -0.9354 -0.9354 3.4069 3.4069 3.5834 3.5834 4.1961 4.1961 4.4422 4.4422 9.8420 9.8420 10.2066 10.2066 11.0450 11.0450 11.2415 11.2415 12.0612 12.0612 12.0707 12.0707 12.3724 12.3724 12.5554 12.5554 14.2756 14.2756 14.3258 14.3258 14.8889 14.8889 14.9816 14.9816 15.3562 15.3562 15.4129 15.4129 15.5163 15.5163 15.7261 15.7261 16.1333 16.1333 16.2398 16.2398 17.0119 17.0119 17.0685 17.0685 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 0.9479 0.9479 0.0195 0.0195 0.0000 0.0000 0.0000 0.0000 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 ( 10065 PWs) bands (ev): -42.2122 -42.2122 -42.2122 -42.2122 -42.1662 -42.1662 -42.1662 -42.1662 -18.9819 -18.9819 -18.9815 -18.9815 -18.8718 -18.8718 -18.8712 -18.8712 -18.3690 -18.3690 -18.3684 -18.3684 -18.2687 -18.2687 -18.2680 -18.2680 -18.1857 -18.1857 -18.1852 -18.1852 -18.1251 -18.1251 -18.1249 -18.1249 -3.6289 -3.6289 -3.6288 -3.6288 -3.5157 -3.5157 -3.5152 -3.5152 -1.1719 -1.1719 -1.1718 -1.1718 -1.0121 -1.0121 -1.0107 -1.0107 -0.8832 -0.8832 -0.8830 -0.8830 4.1421 4.1421 4.3606 4.3606 4.7772 4.7772 5.0566 5.0566 10.0649 10.0649 10.7306 10.7306 10.8144 10.8144 11.3914 11.3914 12.0746 12.0746 12.0961 12.0961 12.3978 12.3978 12.7330 12.7330 13.3423 13.3423 13.6074 13.6074 13.7952 13.7952 14.0702 14.0702 15.5511 15.5511 15.6100 15.6100 15.8328 15.8329 15.9351 15.9351 16.4448 16.4448 16.6857 16.6857 16.7146 16.7146 16.7757 16.7757 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 0.0000 0.0000 k = 0.0000 0.3464 0.0775 ( 10060 PWs) bands (ev): -42.2122 -42.2122 -42.2122 -42.2122 -42.1662 -42.1662 -42.1662 -42.1662 -18.9818 -18.9818 -18.9816 -18.9816 -18.8717 -18.8717 -18.8713 -18.8713 -18.3688 -18.3688 -18.3685 -18.3685 -18.2685 -18.2685 -18.2681 -18.2681 -18.1856 -18.1856 -18.1853 -18.1853 -18.1250 -18.1250 -18.1249 -18.1249 -3.6289 -3.6289 -3.6289 -3.6289 -3.5156 -3.5156 -3.5153 -3.5153 -1.1719 -1.1719 -1.1718 -1.1718 -1.0118 -1.0118 -1.0111 -1.0111 -0.8831 -0.8831 -0.8830 -0.8830 4.1830 4.1830 4.2864 4.2864 4.8663 4.8663 5.0001 5.0001 10.1627 10.1627 10.4241 10.4241 11.0998 11.0998 11.3164 11.3164 12.0801 12.0801 12.0908 12.0908 12.4737 12.4737 12.6407 12.6407 13.3973 13.3973 13.5191 13.5191 13.8909 13.8909 14.0167 14.0167 15.6007 15.6007 15.6587 15.6587 15.7540 15.7540 15.8271 15.8271 16.5204 16.5204 16.6232 16.6232 16.8047 16.8048 16.8300 16.8300 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 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 10037 PWs) bands (ev): -42.1983 -42.1983 -42.1983 -42.1983 -42.1669 -42.1669 -42.1669 -42.1669 -18.9787 -18.9787 -18.9783 -18.9783 -18.9179 -18.9179 -18.9173 -18.9173 -18.3678 -18.3678 -18.3675 -18.3675 -18.3103 -18.3103 -18.3098 -18.3098 -18.2137 -18.2137 -18.2130 -18.2130 -18.1352 -18.1352 -18.1350 -18.1350 -3.6263 -3.6263 -3.6262 -3.6262 -3.5087 -3.5087 -3.5082 -3.5082 -1.1920 -1.1920 -1.1918 -1.1918 -0.9982 -0.9982 -0.9973 -0.9973 -0.8063 -0.8063 -0.8061 -0.8061 4.6339 4.6339 4.6672 4.6672 6.1131 6.1131 6.1996 6.1996 9.9768 9.9768 10.1516 10.1516 11.2123 11.2123 11.3394 11.3394 11.6635 11.6635 11.9709 11.9709 12.0546 12.0546 12.0795 12.0795 12.7373 12.7373 12.9222 12.9222 13.4545 13.4545 13.4909 13.4909 15.8416 15.8416 15.9991 15.9991 16.1892 16.1892 16.3270 16.3270 16.4727 16.4727 16.6611 16.6612 16.7835 16.7835 16.9809 16.9809 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 0.0000 0.0000 k = 0.0000 0.4619 0.0775 ( 10040 PWs) bands (ev): -42.1983 -42.1983 -42.1983 -42.1983 -42.1669 -42.1669 -42.1669 -42.1669 -18.9786 -18.9786 -18.9784 -18.9784 -18.9178 -18.9178 -18.9174 -18.9174 -18.3678 -18.3678 -18.3676 -18.3676 -18.3102 -18.3102 -18.3099 -18.3099 -18.2135 -18.2135 -18.2131 -18.2131 -18.1352 -18.1352 -18.1351 -18.1351 -3.6262 -3.6262 -3.6262 -3.6262 -3.5086 -3.5086 -3.5083 -3.5083 -1.1919 -1.1919 -1.1918 -1.1918 -0.9980 -0.9980 -0.9975 -0.9975 -0.8062 -0.8062 -0.8061 -0.8061 4.6420 4.6420 4.6586 4.6586 6.1346 6.1346 6.1778 6.1778 10.0193 10.0193 10.1065 10.1065 11.2401 11.2401 11.3023 11.3023 11.7363 11.7363 11.8880 11.8880 12.0581 12.0581 12.0720 12.0720 12.8019 12.8019 12.8939 12.8939 13.4586 13.4586 13.4762 13.4762 15.9115 15.9115 16.0133 16.0133 16.0925 16.0925 16.1744 16.1744 16.6226 16.6226 16.7426 16.7426 16.8057 16.8057 16.9227 16.9227 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10042 PWs) bands (ev): -42.1919 -42.1919 -42.1918 -42.1918 -42.1683 -42.1683 -42.1683 -42.1683 -18.9725 -18.9725 -18.9721 -18.9721 -18.9419 -18.9419 -18.9411 -18.9411 -18.3623 -18.3623 -18.3620 -18.3620 -18.3305 -18.3305 -18.3299 -18.3299 -18.2235 -18.2235 -18.2228 -18.2228 -18.1392 -18.1392 -18.1391 -18.1391 -3.6267 -3.6267 -3.6267 -3.6267 -3.5072 -3.5072 -3.5067 -3.5067 -1.2038 -1.2038 -1.2036 -1.2036 -0.9887 -0.9887 -0.9882 -0.9882 -0.7744 -0.7744 -0.7743 -0.7743 4.7659 4.7659 4.7813 4.7813 7.1392 7.1392 7.1828 7.1828 9.3033 9.3033 9.9325 9.9325 9.9620 9.9620 10.8158 10.8158 11.9417 11.9417 12.0265 12.0265 12.0649 12.0649 12.0677 12.0677 12.7724 12.7724 12.9336 12.9336 13.3264 13.3264 13.3438 13.3438 15.9805 15.9805 16.1779 16.1779 16.3830 16.3830 16.6023 16.6023 16.7171 16.7171 16.8225 16.8225 16.8559 16.8559 16.8653 16.8653 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 0.0000 0.0000 k = 0.0000-0.5774 0.0775 ( 10046 PWs) bands (ev): -42.1919 -42.1919 -42.1918 -42.1918 -42.1683 -42.1683 -42.1683 -42.1683 -18.9724 -18.9724 -18.9722 -18.9722 -18.9417 -18.9417 -18.9413 -18.9413 -18.3622 -18.3622 -18.3621 -18.3621 -18.3304 -18.3304 -18.3301 -18.3301 -18.2233 -18.2233 -18.2230 -18.2230 -18.1392 -18.1392 -18.1391 -18.1391 -3.6267 -3.6267 -3.6267 -3.6267 -3.5070 -3.5070 -3.5068 -3.5068 -1.2038 -1.2038 -1.2037 -1.2037 -0.9886 -0.9886 -0.9883 -0.9883 -0.7744 -0.7744 -0.7744 -0.7744 4.7697 4.7697 4.7774 4.7774 7.1503 7.1503 7.1721 7.1721 9.3792 9.3792 9.6021 9.6021 10.3474 10.3474 10.6827 10.6827 11.9676 11.9676 12.0267 12.0267 12.0387 12.0387 12.0568 12.0568 12.8117 12.8117 12.8914 12.8914 13.3348 13.3348 13.3431 13.3431 16.0808 16.0808 16.2297 16.2297 16.2964 16.2964 16.3985 16.3986 16.7882 16.7882 16.8165 16.8165 16.9287 16.9287 16.9500 16.9500 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 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 10069 PWs) bands (ev): -42.2305 -42.2305 -42.2304 -42.2304 -42.1684 -42.1684 -42.1683 -42.1683 -18.9832 -18.9832 -18.9820 -18.9820 -18.8141 -18.8141 -18.8132 -18.8132 -18.3596 -18.3596 -18.3586 -18.3586 -18.2072 -18.2072 -18.2061 -18.2061 -18.1417 -18.1417 -18.1414 -18.1414 -18.1069 -18.1069 -18.1068 -18.1068 -3.6466 -3.6466 -3.6443 -3.6443 -3.5348 -3.5348 -3.5338 -3.5338 -1.1862 -1.1862 -1.1791 -1.1791 -1.0426 -1.0426 -1.0381 -1.0381 -0.9371 -0.9371 -0.9362 -0.9362 3.1559 3.1559 3.5738 3.5738 3.8760 3.8760 4.4567 4.4567 9.5261 9.5261 10.6214 10.6214 10.6423 10.6423 11.4410 11.4410 11.9794 11.9794 12.0217 12.0217 12.3153 12.3153 12.5971 12.5971 14.4645 14.4645 14.5635 14.5635 15.0014 15.0014 15.1336 15.1336 15.1686 15.1686 15.4331 15.4331 15.5076 15.5076 15.9291 15.9291 15.9609 15.9609 16.1407 16.1407 16.8790 16.8790 17.0178 17.0179 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 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0775 ( 10080 PWs) bands (ev): -42.2304 -42.2304 -42.2304 -42.2304 -42.1684 -42.1684 -42.1684 -42.1684 -18.9829 -18.9829 -18.9823 -18.9823 -18.8139 -18.8139 -18.8134 -18.8134 -18.3594 -18.3594 -18.3588 -18.3588 -18.2069 -18.2069 -18.2063 -18.2063 -18.1417 -18.1417 -18.1415 -18.1415 -18.1069 -18.1069 -18.1068 -18.1068 -3.6466 -3.6466 -3.6443 -3.6443 -3.5348 -3.5348 -3.5338 -3.5338 -1.1862 -1.1862 -1.1791 -1.1791 -1.0426 -1.0426 -1.0381 -1.0381 -0.9370 -0.9370 -0.9364 -0.9364 3.2208 3.2208 3.4002 3.4002 4.0882 4.0882 4.3489 4.3489 9.6892 9.6892 10.1091 10.1091 11.0901 11.0901 11.3612 11.3612 11.9862 11.9862 12.0068 12.0068 12.3810 12.3810 12.5217 12.5217 14.4844 14.4844 14.5348 14.5348 15.0368 15.0368 15.1028 15.1028 15.2078 15.2078 15.3142 15.3142 15.6727 15.6727 15.8667 15.8667 15.9778 15.9778 16.0840 16.0840 16.9163 16.9163 16.9897 16.9897 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 10058 PWs) bands (ev): -42.2175 -42.2175 -42.2175 -42.2175 -42.1666 -42.1666 -42.1665 -42.1665 -18.9821 -18.9821 -18.9814 -18.9814 -18.8538 -18.8538 -18.8531 -18.8531 -18.3675 -18.3675 -18.3668 -18.3668 -18.2520 -18.2520 -18.2512 -18.2512 -18.1701 -18.1701 -18.1697 -18.1697 -18.1248 -18.1248 -18.1245 -18.1245 -3.6286 -3.6286 -3.6239 -3.6239 -3.5228 -3.5228 -3.5212 -3.5212 -1.1760 -1.1760 -1.1651 -1.1651 -1.0006 -1.0006 -0.9960 -0.9960 -0.9312 -0.9312 -0.9302 -0.9302 3.8648 3.8648 4.2268 4.2268 4.3768 4.3768 4.8203 4.8203 10.1528 10.1528 10.4910 10.4910 10.9766 10.9766 11.1818 11.1818 11.9226 11.9226 12.0072 12.0072 12.4892 12.4892 12.8647 12.8647 13.7818 13.7818 14.0871 14.0871 14.3599 14.3599 14.5919 14.5919 15.0705 15.0705 15.3133 15.3133 15.7184 15.7184 16.1160 16.1160 16.2148 16.2148 16.4016 16.4016 16.4558 16.4558 17.0113 17.0114 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 0.0000 0.0000 k = 0.1000 0.2887 0.0775 ( 10055 PWs) bands (ev): -42.2175 -42.2175 -42.2175 -42.2175 -42.1666 -42.1666 -42.1665 -42.1665 -18.9819 -18.9819 -18.9816 -18.9816 -18.8536 -18.8536 -18.8532 -18.8532 -18.3674 -18.3674 -18.3670 -18.3670 -18.2519 -18.2519 -18.2513 -18.2513 -18.1700 -18.1700 -18.1697 -18.1697 -18.1248 -18.1248 -18.1246 -18.1246 -3.6286 -3.6286 -3.6239 -3.6239 -3.5228 -3.5228 -3.5212 -3.5212 -1.1760 -1.1760 -1.1651 -1.1651 -1.0006 -1.0006 -0.9960 -0.9960 -0.9311 -0.9311 -0.9303 -0.9303 3.9181 3.9181 4.0666 4.0666 4.5569 4.5569 4.7461 4.7461 10.2250 10.2250 10.3891 10.3891 11.0438 11.0438 11.1416 11.1416 11.9331 11.9331 11.9713 11.9713 12.5974 12.5974 12.7806 12.7806 13.8336 13.8336 13.9728 13.9728 14.4682 14.4682 14.5778 14.5778 15.0830 15.0830 15.2391 15.2391 15.7855 15.7855 15.9761 15.9761 16.3035 16.3035 16.3949 16.3949 16.5630 16.5630 16.8489 16.8489 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 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 10041 PWs) bands (ev): -42.2029 -42.2029 -42.2029 -42.2029 -42.1664 -42.1664 -42.1663 -42.1663 -18.9802 -18.9802 -18.9798 -18.9798 -18.8995 -18.8995 -18.8989 -18.8989 -18.3718 -18.3718 -18.3714 -18.3714 -18.2933 -18.2933 -18.2928 -18.2928 -18.2041 -18.2041 -18.2034 -18.2034 -18.1378 -18.1378 -18.1376 -18.1376 -3.6180 -3.6180 -3.6124 -3.6124 -3.5136 -3.5136 -3.5127 -3.5127 -1.1782 -1.1782 -1.1698 -1.1698 -1.0004 -1.0004 -0.9990 -0.9990 -0.8585 -0.8585 -0.8577 -0.8577 4.5058 4.5058 4.5719 4.5719 5.5626 5.5626 5.6634 5.6634 10.1337 10.1337 10.5454 10.5454 11.1971 11.1971 11.6147 11.6147 11.8937 11.8937 11.9454 11.9454 12.2659 12.2659 12.3713 12.3713 12.9167 12.9167 13.0797 13.0797 13.7724 13.7724 13.8163 13.8163 15.3166 15.3166 15.4126 15.4126 15.8623 15.8623 16.0328 16.0328 16.3821 16.3821 16.5543 16.5543 16.8398 16.8398 16.8637 16.8638 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 0.0000 0.0000 k = 0.1000 0.4041 0.0775 ( 10040 PWs) bands (ev): -42.2029 -42.2029 -42.2029 -42.2029 -42.1664 -42.1664 -42.1664 -42.1664 -18.9801 -18.9801 -18.9799 -18.9799 -18.8994 -18.8994 -18.8990 -18.8990 -18.3718 -18.3718 -18.3715 -18.3715 -18.2932 -18.2932 -18.2929 -18.2929 -18.2040 -18.2040 -18.2035 -18.2035 -18.1377 -18.1377 -18.1376 -18.1376 -3.6180 -3.6180 -3.6124 -3.6124 -3.5136 -3.5136 -3.5127 -3.5127 -1.1782 -1.1782 -1.1698 -1.1698 -1.0003 -1.0003 -0.9991 -0.9991 -0.8585 -0.8585 -0.8577 -0.8577 4.5213 4.5213 4.5543 4.5543 5.5887 5.5887 5.6391 5.6391 10.2112 10.2112 10.4050 10.4050 11.3542 11.3542 11.5583 11.5583 11.8843 11.8843 11.9036 11.9036 12.2808 12.2808 12.3319 12.3319 12.9868 12.9868 13.0731 13.0731 13.7616 13.7616 13.7934 13.7934 15.3030 15.3030 15.4120 15.4120 15.9060 15.9060 16.1539 16.1539 16.2496 16.2496 16.4945 16.4945 16.7771 16.7771 16.8976 16.8976 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 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 10033 PWs) bands (ev): -42.1919 -42.1919 -42.1919 -42.1919 -42.1683 -42.1683 -42.1683 -42.1683 -18.9737 -18.9737 -18.9734 -18.9734 -18.9357 -18.9357 -18.9351 -18.9351 -18.3717 -18.3717 -18.3715 -18.3715 -18.3186 -18.3186 -18.3183 -18.3183 -18.2248 -18.2248 -18.2241 -18.2241 -18.1458 -18.1458 -18.1456 -18.1456 -3.6152 -3.6152 -3.6096 -3.6096 -3.5095 -3.5095 -3.5091 -3.5091 -1.1885 -1.1885 -1.1833 -1.1833 -0.9914 -0.9914 -0.9903 -0.9903 -0.8106 -0.8106 -0.8072 -0.8072 4.7648 4.7648 4.7787 4.7787 6.9024 6.9024 6.9525 6.9525 9.7763 9.7763 10.0876 10.0876 10.4840 10.4840 11.0081 11.0081 11.8079 11.8079 11.9035 11.9035 11.9195 11.9195 12.0644 12.0644 12.8329 12.8329 12.9402 12.9402 13.4666 13.4666 13.6090 13.6090 15.4627 15.4627 15.8874 15.8874 15.9638 15.9638 16.2726 16.2726 16.4938 16.4938 16.5858 16.5858 16.9085 16.9085 16.9983 16.9983 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 0.0000 0.0000 k = 0.1000 0.5196 0.0775 ( 10032 PWs) bands (ev): -42.1919 -42.1919 -42.1919 -42.1919 -42.1683 -42.1683 -42.1683 -42.1683 -18.9737 -18.9737 -18.9735 -18.9735 -18.9356 -18.9356 -18.9352 -18.9352 -18.3717 -18.3717 -18.3715 -18.3715 -18.3185 -18.3185 -18.3184 -18.3184 -18.2247 -18.2247 -18.2242 -18.2242 -18.1457 -18.1457 -18.1457 -18.1457 -3.6152 -3.6152 -3.6096 -3.6096 -3.5094 -3.5094 -3.5092 -3.5092 -1.1885 -1.1885 -1.1833 -1.1833 -0.9913 -0.9913 -0.9904 -0.9904 -0.8106 -0.8106 -0.8072 -0.8072 4.7682 4.7682 4.7752 4.7752 6.9149 6.9149 6.9400 6.9400 9.8260 9.8260 9.9646 9.9646 10.6569 10.6569 10.9018 10.9018 11.8442 11.8442 11.8919 11.8919 11.9403 11.9403 12.0146 12.0146 12.8619 12.8619 12.9171 12.9171 13.4980 13.4980 13.5709 13.5709 15.5797 15.5797 15.7890 15.7890 16.0039 16.0039 16.1365 16.1365 16.4626 16.4626 16.6028 16.6028 16.9490 16.9491 17.1382 17.1382 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 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 10045 PWs) bands (ev): -42.2046 -42.2046 -42.2046 -42.2046 -42.1663 -42.1663 -42.1662 -42.1662 -18.9801 -18.9801 -18.9799 -18.9799 -18.8914 -18.8914 -18.8909 -18.8909 -18.3738 -18.3738 -18.3733 -18.3733 -18.2861 -18.2861 -18.2856 -18.2856 -18.1980 -18.1980 -18.1974 -18.1974 -18.1432 -18.1432 -18.1429 -18.1429 -3.6079 -3.6079 -3.5992 -3.5992 -3.5192 -3.5192 -3.5172 -3.5172 -1.1702 -1.1702 -1.1565 -1.1565 -0.9894 -0.9894 -0.9869 -0.9869 -0.9015 -0.9015 -0.9013 -0.9013 4.4483 4.4483 4.5345 4.5345 5.3746 5.3746 5.4822 5.4822 10.3490 10.3490 10.7666 10.7666 10.8865 10.8865 11.5634 11.5634 11.7806 11.7806 11.8291 11.8291 12.5281 12.5281 12.8083 12.8083 13.1675 13.1675 13.4267 13.4267 14.1967 14.1967 14.3316 14.3316 14.6487 14.6487 14.9378 14.9378 15.2487 15.2487 15.9494 15.9494 16.4080 16.4080 16.4943 16.4943 16.8371 16.8371 16.8775 16.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3330 0.3330 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 0.0775 ( 10035 PWs) bands (ev): -42.2046 -42.2046 -42.2046 -42.2046 -42.1662 -42.1662 -42.1662 -42.1662 -18.9801 -18.9801 -18.9799 -18.9799 -18.8913 -18.8913 -18.8910 -18.8910 -18.3738 -18.3738 -18.3733 -18.3733 -18.2861 -18.2861 -18.2856 -18.2856 -18.1980 -18.1980 -18.1974 -18.1974 -18.1431 -18.1431 -18.1429 -18.1429 -3.6079 -3.6079 -3.5992 -3.5992 -3.5192 -3.5192 -3.5172 -3.5172 -1.1702 -1.1702 -1.1565 -1.1565 -0.9894 -0.9894 -0.9869 -0.9869 -0.9015 -0.9015 -0.9013 -0.9013 4.4681 4.4681 4.5110 4.5110 5.4033 5.4033 5.4570 5.4570 10.4031 10.4031 10.5623 10.5623 11.1546 11.1546 11.4511 11.4511 11.7760 11.7760 11.7868 11.7868 12.6075 12.6075 12.7389 12.7389 13.2510 13.2510 13.3943 13.3943 14.1762 14.1762 14.4123 14.4123 14.5033 14.5033 14.8533 14.8533 15.5491 15.5491 16.0655 16.0655 16.1177 16.1177 16.3919 16.3919 16.7172 16.7172 16.7964 16.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 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 ( 10030 PWs) bands (ev): -42.1919 -42.1919 -42.1919 -42.1919 -42.1682 -42.1682 -42.1682 -42.1682 -18.9746 -18.9746 -18.9745 -18.9745 -18.9267 -18.9267 -18.9262 -18.9262 -18.3826 -18.3826 -18.3821 -18.3821 -18.3028 -18.3028 -18.3027 -18.3027 -18.2271 -18.2271 -18.2264 -18.2264 -18.1575 -18.1575 -18.1571 -18.1571 -3.5913 -3.5913 -3.5812 -3.5812 -3.5163 -3.5163 -3.5154 -3.5154 -1.1533 -1.1533 -1.1434 -1.1434 -0.9936 -0.9936 -0.9919 -0.9919 -0.8778 -0.8778 -0.8739 -0.8739 4.7634 4.7634 4.7744 4.7744 6.6347 6.6347 6.6594 6.6594 10.3718 10.3718 10.4803 10.4803 11.2967 11.2967 11.3703 11.3703 11.5781 11.5781 11.7563 11.7563 11.8585 11.8585 12.1603 12.1603 12.9423 12.9423 12.9806 12.9806 13.6240 13.6240 14.1904 14.1904 14.4453 14.4453 15.0142 15.0142 15.1901 15.1901 16.2140 16.2140 16.2647 16.2647 16.3327 16.3327 16.5769 16.5769 17.0334 17.0334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 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 0.0775 ( 10028 PWs) bands (ev): -42.1919 -42.1919 -42.1919 -42.1919 -42.1682 -42.1682 -42.1682 -42.1682 -18.9746 -18.9746 -18.9745 -18.9745 -18.9266 -18.9266 -18.9262 -18.9262 -18.3825 -18.3825 -18.3822 -18.3822 -18.3029 -18.3029 -18.3027 -18.3027 -18.2271 -18.2271 -18.2264 -18.2264 -18.1574 -18.1574 -18.1572 -18.1572 -3.5913 -3.5913 -3.5812 -3.5812 -3.5163 -3.5163 -3.5154 -3.5154 -1.1533 -1.1533 -1.1434 -1.1434 -0.9936 -0.9936 -0.9919 -0.9919 -0.8778 -0.8778 -0.8739 -0.8739 4.7661 4.7661 4.7716 4.7716 6.6407 6.6407 6.6533 6.6533 10.3958 10.3958 10.4500 10.4500 11.3152 11.3152 11.3715 11.3715 11.5955 11.5955 11.6849 11.6849 11.9450 11.9450 12.0997 12.0997 12.9592 12.9592 12.9975 12.9975 13.6836 13.6836 13.9130 13.9130 14.7542 14.7542 14.9751 14.9751 15.2685 15.2685 15.7266 15.7266 16.3159 16.3159 16.4144 16.4144 16.8930 16.8930 17.0336 17.0336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0311 0.0311 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 ( 10010 PWs) bands (ev): -42.1853 -42.1853 -42.1853 -42.1853 -42.1707 -42.1707 -42.1707 -42.1707 -18.9673 -18.9673 -18.9671 -18.9671 -18.9456 -18.9456 -18.9450 -18.9450 -18.3879 -18.3879 -18.3875 -18.3875 -18.3046 -18.3046 -18.3044 -18.3044 -18.2407 -18.2407 -18.2401 -18.2401 -18.1629 -18.1629 -18.1625 -18.1625 -3.5858 -3.5858 -3.5757 -3.5757 -3.5145 -3.5145 -3.5143 -3.5143 -1.1443 -1.1443 -1.1377 -1.1377 -0.9943 -0.9943 -0.9897 -0.9897 -0.8730 -0.8730 -0.8672 -0.8672 4.8589 4.8589 4.8630 4.8630 7.4899 7.4899 7.4971 7.4971 9.9589 9.9589 10.4035 10.4035 10.5366 10.5366 11.0935 11.0935 11.4461 11.4461 11.6074 11.6074 11.9704 11.9704 12.1294 12.1294 12.8941 12.8941 12.9819 12.9819 13.4069 13.4069 14.0253 14.0253 14.2665 14.2665 15.2421 15.2421 15.8669 15.8669 15.9423 15.9423 16.0444 16.0444 16.4031 16.4031 16.4706 16.4706 17.0571 17.0571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0775 ( 10011 PWs) bands (ev): -42.1853 -42.1853 -42.1853 -42.1853 -42.1707 -42.1707 -42.1707 -42.1707 -18.9673 -18.9673 -18.9671 -18.9671 -18.9455 -18.9455 -18.9451 -18.9451 -18.3878 -18.3878 -18.3876 -18.3876 -18.3046 -18.3046 -18.3045 -18.3045 -18.2407 -18.2407 -18.2401 -18.2401 -18.1628 -18.1628 -18.1626 -18.1626 -3.5858 -3.5858 -3.5757 -3.5757 -3.5145 -3.5145 -3.5144 -3.5144 -1.1443 -1.1443 -1.1377 -1.1377 -0.9943 -0.9943 -0.9897 -0.9897 -0.8730 -0.8730 -0.8672 -0.8672 4.8599 4.8599 4.8619 4.8619 7.4914 7.4914 7.4957 7.4957 10.0211 10.0211 10.1985 10.1985 10.7623 10.7623 10.9981 10.9981 11.4963 11.4963 11.5736 11.5736 11.9941 11.9941 12.0987 12.0987 12.9109 12.9109 12.9568 12.9568 13.4941 13.4941 13.7450 13.7450 14.6634 14.6634 15.1280 15.1280 15.6050 15.6050 15.6610 15.6610 16.4354 16.4354 16.4714 16.4714 16.7879 16.7879 16.8897 16.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 10005 PWs) bands (ev): -42.1818 -42.1818 -42.1818 -42.1818 -42.1727 -42.1727 -42.1727 -42.1727 -18.9648 -18.9648 -18.9647 -18.9647 -18.9476 -18.9476 -18.9472 -18.9472 -18.3964 -18.3964 -18.3959 -18.3959 -18.2897 -18.2897 -18.2895 -18.2895 -18.2543 -18.2543 -18.2538 -18.2538 -18.1711 -18.1711 -18.1706 -18.1706 -3.5680 -3.5680 -3.5551 -3.5551 -3.5203 -3.5203 -3.5193 -3.5193 -1.0957 -1.0957 -1.0931 -1.0931 -1.0097 -1.0097 -0.9956 -0.9956 -0.9200 -0.9200 -0.9169 -0.9169 4.8932 4.8932 4.8936 4.8936 7.6115 7.6115 7.6173 7.6173 10.5288 10.5288 10.7030 10.7030 10.8963 10.8963 11.1217 11.1217 11.2710 11.2710 11.5538 11.5538 11.9786 11.9786 12.0417 12.0417 12.7919 12.7919 12.8971 12.8971 13.1805 13.1805 13.3446 13.3446 14.3199 14.3199 15.1208 15.1208 15.5935 15.5935 15.7155 15.7155 16.0303 16.0303 16.2159 16.2159 16.3109 16.3109 17.0857 17.0857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0775 ( 10013 PWs) bands (ev): -42.1818 -42.1818 -42.1818 -42.1818 -42.1727 -42.1727 -42.1727 -42.1727 -18.9649 -18.9649 -18.9646 -18.9646 -18.9476 -18.9476 -18.9472 -18.9472 -18.3963 -18.3963 -18.3960 -18.3960 -18.2896 -18.2896 -18.2895 -18.2895 -18.2543 -18.2543 -18.2538 -18.2538 -18.1710 -18.1710 -18.1706 -18.1706 -3.5680 -3.5680 -3.5551 -3.5551 -3.5203 -3.5203 -3.5193 -3.5193 -1.0957 -1.0957 -1.0931 -1.0931 -1.0097 -1.0097 -0.9956 -0.9956 -0.9200 -0.9200 -0.9169 -0.9169 4.8933 4.8933 4.8935 4.8935 7.6123 7.6123 7.6164 7.6164 10.5512 10.5512 10.6482 10.6482 10.9719 10.9719 11.0801 11.0801 11.2745 11.2745 11.5226 11.5226 11.9304 11.9304 12.1654 12.1654 12.7865 12.7865 12.8729 12.8729 13.1867 13.1867 13.2358 13.2358 14.6263 14.6263 15.1615 15.1615 15.2182 15.2182 15.3862 15.3862 16.3471 16.3471 16.4207 16.4207 16.6732 16.6732 16.7598 16.7598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 14.9283 ev ! total energy = -756.74896503 Ry Harris-Foulkes estimate = -756.74896504 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -192.14295173 Ry hartree contribution = 142.72773503 Ry xc contribution = -131.52451233 Ry ewald contribution = -575.80910866 Ry smearing contrib. (-TS) = -0.00012734 Ry convergence has been achieved in 12 iterations Writing output data file Ti2PbC.save init_run : 3.05s CPU 3.27s WALL ( 1 calls) electrons : 166.00s CPU 168.54s WALL ( 1 calls) Called by init_run: wfcinit : 2.76s CPU 2.89s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 149.30s CPU 151.48s WALL ( 12 calls) sum_band : 15.53s CPU 15.73s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 1.08s CPU 1.08s WALL ( 13 calls) mix_rho : 0.06s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.48s WALL ( 700 calls) cegterg : 142.77s CPU 144.07s WALL ( 336 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.97s WALL ( 336 calls) addusdens : 0.43s CPU 0.45s WALL ( 12 calls) Called by *egterg: h_psi : 79.75s CPU 80.62s WALL ( 2070 calls) s_psi : 5.10s CPU 5.15s WALL ( 2070 calls) g_psi : 0.26s CPU 0.25s WALL ( 1706 calls) cdiaghg : 37.50s CPU 37.85s WALL ( 2042 calls) cegterg:over : 7.78s CPU 7.88s WALL ( 1706 calls) cegterg:upda : 7.26s CPU 7.36s WALL ( 1706 calls) cegterg:last : 2.54s CPU 2.50s WALL ( 364 calls) cdiaghg:chol : 2.35s CPU 2.29s WALL ( 2042 calls) cdiaghg:inve : 1.65s CPU 1.72s WALL ( 2042 calls) cdiaghg:para : 3.04s CPU 3.07s WALL ( 4084 calls) Called by h_psi: h_psi:vloc : 64.98s CPU 65.83s WALL ( 2070 calls) h_psi:vnl : 14.45s CPU 14.50s WALL ( 2070 calls) add_vuspsi : 7.51s CPU 7.51s WALL ( 2070 calls) General routines calbec : 9.17s CPU 9.24s WALL ( 2406 calls) fft : 0.10s CPU 0.13s WALL ( 387 calls) ffts : 0.02s CPU 0.03s WALL ( 100 calls) fftw : 71.76s CPU 72.64s WALL ( 475008 calls) interpolate : 0.05s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 24.36s CPU 24.54s WALL ( 475495 calls) PWSCF : 2m54.50s CPU 3m 1.26s WALL This run was terminated on: 17:23:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=