Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:56:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 25 14 4 2639 1168 186 Max 26 15 5 2656 1207 205 Sum 913 517 163 95281 42637 6947 bravais-lattice index = 14 lattice parameter (alat) = 6.3457 a.u. unit-cell volume = 953.5798 (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 = 48.0000 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)= 6.345700 celldm(2)= 1.000000 celldm(3)= 4.309113 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 4.309113 ) 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 0.232066 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 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. # 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 Hf 12.00 178.49000 Hf( 1.00) Pb 14.00 207.20000 Pb( 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 ) ( -2.1545563 ) 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 ) ( 2.1545563 ) 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 ) ( -2.1545563 ) 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 ) ( -2.1545563 ) 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 ) ( 2.1545563 ) 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 ) ( 2.1545563 ) 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 ) ( 2.1545563 ) 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 ) ( -2.1545563 ) 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 ) ( 2.1545563 ) 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 ) ( 2.1545563 ) 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 ) ( -2.1545563 ) 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 ) ( -2.1545563 ) 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 0.0773554), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0773554), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0773554), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0773554), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0773554), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0773554), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0773554), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0773554), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0773554), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0773554), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0773554), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0773554), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0773554), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0773554), 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: 95281 G-vectors FFT dimensions: ( 40, 40, 160) Smooth grid: 42637 G-vectors FFT dimensions: ( 27, 27, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 316, 100) NL pseudopotentials 0.56 Mb ( 158, 232) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2656) G-vector shells 0.01 Mb ( 1332) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.93 Mb ( 316, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.71 Mb ( 232, 2, 100) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 83.99061, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 51.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 12.1 secs total energy = -793.98946746 Ry Harris-Foulkes estimate = -796.46524633 Ry estimated scf accuracy < 2.96343741 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 4.2 total cpu time spent up to now is 22.7 secs total energy = -791.00880911 Ry Harris-Foulkes estimate = -800.27010624 Ry estimated scf accuracy < 34.21878387 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 4.1 total cpu time spent up to now is 32.8 secs total energy = -795.81661791 Ry Harris-Foulkes estimate = -796.05431373 Ry estimated scf accuracy < 0.73414433 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-04, avg # of iterations = 2.1 total cpu time spent up to now is 39.4 secs total energy = -795.90252507 Ry Harris-Foulkes estimate = -795.91271701 Ry estimated scf accuracy < 0.05201936 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-05, avg # of iterations = 5.7 total cpu time spent up to now is 49.1 secs total energy = -795.90315694 Ry Harris-Foulkes estimate = -795.90745358 Ry estimated scf accuracy < 0.01200818 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 4.4 total cpu time spent up to now is 57.6 secs total energy = -795.90541262 Ry Harris-Foulkes estimate = -795.90574051 Ry estimated scf accuracy < 0.00084857 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 6.6 total cpu time spent up to now is 67.8 secs total energy = -795.90559181 Ry Harris-Foulkes estimate = -795.90559403 Ry estimated scf accuracy < 0.00001013 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 4.1 total cpu time spent up to now is 77.0 secs total energy = -795.90559639 Ry Harris-Foulkes estimate = -795.90559670 Ry estimated scf accuracy < 0.00000076 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-10, avg # of iterations = 3.1 total cpu time spent up to now is 84.5 secs total energy = -795.90559657 Ry Harris-Foulkes estimate = -795.90559659 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-11, avg # of iterations = 3.1 total cpu time spent up to now is 92.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5263 PWs) bands (ev): -46.2820 -46.2820 -46.2820 -46.2820 -46.2542 -46.2542 -46.2542 -46.2542 -20.6031 -20.6031 -20.6017 -20.6017 -20.5027 -20.5027 -20.5013 -20.5013 -13.1092 -13.1092 -13.0998 -13.0998 -12.7685 -12.7685 -12.7579 -12.7579 -12.7080 -12.7080 -12.7077 -12.7077 -12.6465 -12.6465 -12.6460 -12.6460 -2.8872 -2.8872 -2.8871 -2.8871 -2.8201 -2.8201 -2.8199 -2.8199 -0.4064 -0.4064 -0.4062 -0.4062 -0.3415 -0.3415 -0.3405 -0.3405 -0.2213 -0.2213 -0.2212 -0.2212 3.2928 3.2928 4.0382 4.0382 4.0654 4.0654 5.1596 5.1596 9.0201 9.0201 10.2671 10.2671 11.5602 11.5602 12.7179 12.7179 12.7627 12.7627 12.7683 12.7683 12.8214 12.8214 13.1562 13.1562 15.3301 15.3301 16.0376 16.0376 16.3399 16.3399 16.4244 16.4244 16.6222 16.6222 16.6932 16.6932 17.5963 17.5963 17.8900 17.8900 18.1173 18.1173 18.2592 18.2592 18.8562 18.8571 18.8659 18.8660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0774 ( 5286 PWs) bands (ev): -46.2820 -46.2820 -46.2820 -46.2820 -46.2542 -46.2542 -46.2542 -46.2542 -20.6027 -20.6027 -20.6023 -20.6023 -20.5024 -20.5024 -20.5018 -20.5018 -13.1068 -13.1068 -13.1024 -13.1024 -12.7659 -12.7659 -12.7606 -12.7606 -12.7080 -12.7080 -12.7079 -12.7079 -12.6464 -12.6464 -12.6462 -12.6462 -2.8872 -2.8872 -2.8871 -2.8871 -2.8201 -2.8201 -2.8200 -2.8200 -0.4063 -0.4063 -0.4063 -0.4063 -0.3413 -0.3413 -0.3407 -0.3407 -0.2212 -0.2212 -0.2212 -0.2212 3.3838 3.3838 3.6471 3.6471 4.5338 4.5338 4.9701 4.9701 9.2668 9.2668 9.8441 9.8441 12.0385 12.0385 12.7302 12.7302 12.7485 12.7485 12.7554 12.7554 12.8075 12.8075 12.8076 12.8076 15.5692 15.5692 15.9085 15.9085 16.3628 16.3628 16.4050 16.4050 16.6458 16.6458 16.6808 16.6808 17.6893 17.6893 17.9428 17.9428 17.9650 17.9650 18.1461 18.1461 18.8726 18.8729 18.8824 18.8825 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 0.7096 0.7096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5296 PWs) bands (ev): -46.2796 -46.2796 -46.2795 -46.2795 -46.2530 -46.2530 -46.2529 -46.2529 -20.6080 -20.6080 -20.6069 -20.6069 -20.5125 -20.5125 -20.5114 -20.5114 -13.1086 -13.1086 -13.1004 -13.1004 -12.7933 -12.7933 -12.7846 -12.7846 -12.7245 -12.7245 -12.7238 -12.7238 -12.6745 -12.6745 -12.6744 -12.6744 -2.8798 -2.8798 -2.8797 -2.8797 -2.8168 -2.8168 -2.8166 -2.8166 -0.3942 -0.3942 -0.3941 -0.3941 -0.3303 -0.3303 -0.3296 -0.3296 -0.2315 -0.2315 -0.2308 -0.2308 3.4924 3.4924 4.2000 4.2000 4.2188 4.2188 5.2175 5.2175 9.2741 9.2741 10.4745 10.4745 11.2759 11.2759 12.4625 12.4625 12.7823 12.7823 12.8243 12.8243 12.9416 12.9416 13.1804 13.1804 15.4138 15.4138 15.8812 15.8812 15.9944 15.9944 16.1668 16.1668 16.6668 16.6668 16.7593 16.7593 16.9978 16.9978 17.4522 17.4522 17.7336 17.7336 18.0788 18.0788 18.6364 18.6364 18.8579 18.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0774 ( 5305 PWs) bands (ev): -46.2796 -46.2796 -46.2796 -46.2796 -46.2530 -46.2530 -46.2529 -46.2529 -20.6077 -20.6077 -20.6072 -20.6072 -20.5124 -20.5124 -20.5118 -20.5118 -13.1066 -13.1066 -13.1025 -13.1025 -12.7912 -12.7912 -12.7868 -12.7868 -12.7244 -12.7244 -12.7240 -12.7240 -12.6745 -12.6745 -12.6744 -12.6744 -2.8798 -2.8798 -2.8798 -2.8798 -2.8167 -2.8167 -2.8167 -2.8167 -0.3942 -0.3942 -0.3942 -0.3942 -0.3302 -0.3302 -0.3298 -0.3298 -0.2313 -0.2313 -0.2310 -0.2310 3.5791 3.5791 3.8289 3.8289 4.6557 4.6557 5.0503 5.0503 9.4940 9.4940 10.0300 10.0300 11.7369 11.7369 12.2793 12.2793 12.7924 12.7924 12.8139 12.8139 12.9626 12.9626 13.0649 13.0649 15.6077 15.6077 15.8981 15.8981 15.9395 15.9395 16.0264 16.0264 16.6876 16.6876 16.7318 16.7318 17.1732 17.1732 17.4814 17.4814 17.6472 17.6472 17.9069 17.9069 18.7147 18.7147 18.8171 18.8172 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 0.1254 0.1254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5306 PWs) bands (ev): -46.2730 -46.2730 -46.2729 -46.2729 -46.2498 -46.2498 -46.2498 -46.2498 -20.6206 -20.6206 -20.6198 -20.6198 -20.5385 -20.5385 -20.5379 -20.5379 -13.1093 -13.1093 -13.1036 -13.1036 -12.8696 -12.8696 -12.8641 -12.8641 -12.7781 -12.7781 -12.7769 -12.7769 -12.7215 -12.7215 -12.7198 -12.7198 -2.8647 -2.8647 -2.8645 -2.8645 -2.8079 -2.8079 -2.8071 -2.8071 -0.3800 -0.3800 -0.3798 -0.3798 -0.2999 -0.2999 -0.2982 -0.2982 -0.2394 -0.2394 -0.2386 -0.2386 4.0555 4.0555 4.5577 4.5577 4.7381 4.7381 5.3969 5.3969 9.9240 9.9240 10.8933 10.8933 11.0068 11.0068 11.9179 11.9179 12.8198 12.8198 12.8764 12.8764 12.9144 12.9144 13.3435 13.3435 14.8256 14.8256 15.1190 15.1190 15.3413 15.3413 15.5416 15.5416 16.5465 16.5465 16.8557 16.8557 17.2113 17.2113 17.3149 17.3149 17.4696 17.4696 17.8860 17.8860 18.2116 18.2116 18.7036 18.7037 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 0.9487 0.9487 0.0000 0.0000 0.0000 0.0000 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 0.0774 ( 5317 PWs) bands (ev): -46.2730 -46.2730 -46.2730 -46.2730 -46.2498 -46.2498 -46.2498 -46.2498 -20.6205 -20.6205 -20.6200 -20.6200 -20.5385 -20.5385 -20.5381 -20.5381 -13.1079 -13.1079 -13.1051 -13.1051 -12.8683 -12.8683 -12.8655 -12.8655 -12.7778 -12.7778 -12.7772 -12.7772 -12.7211 -12.7211 -12.7202 -12.7202 -2.8646 -2.8646 -2.8645 -2.8645 -2.8077 -2.8077 -2.8073 -2.8073 -0.3800 -0.3800 -0.3799 -0.3799 -0.2995 -0.2995 -0.2986 -0.2986 -0.2392 -0.2392 -0.2388 -0.2388 4.1272 4.1272 4.3290 4.3290 5.0038 5.0038 5.2838 5.2838 10.0709 10.0709 10.4523 10.4523 11.4315 11.4315 11.7816 11.7816 12.8519 12.8519 12.8739 12.8739 12.9966 12.9966 13.2189 13.2189 14.8855 14.8855 15.0263 15.0263 15.4180 15.4180 15.5271 15.5271 16.6565 16.6565 16.8706 16.8706 17.0460 17.0460 17.1352 17.1352 17.6622 17.6622 17.9858 17.9858 18.1656 18.1656 18.5343 18.5343 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 0.9817 0.9817 0.0000 0.0000 0.0000 0.0000 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 ( 5346 PWs) bands (ev): -46.2644 -46.2644 -46.2643 -46.2643 -46.2464 -46.2464 -46.2463 -46.2463 -20.6351 -20.6351 -20.6345 -20.6345 -20.5727 -20.5727 -20.5721 -20.5721 -13.1169 -13.1169 -13.1144 -13.1144 -12.9741 -12.9741 -12.9706 -12.9706 -12.8507 -12.8507 -12.8479 -12.8479 -12.7502 -12.7502 -12.7482 -12.7482 -2.8538 -2.8538 -2.8536 -2.8536 -2.7958 -2.7958 -2.7944 -2.7944 -0.3875 -0.3875 -0.3872 -0.3872 -0.2924 -0.2924 -0.2896 -0.2896 -0.1883 -0.1883 -0.1879 -0.1879 4.7826 4.7826 4.9574 4.9574 5.5756 5.5756 5.8226 5.8226 10.2271 10.2271 11.0973 11.0973 11.3908 11.3908 11.8312 11.8312 12.6365 12.6365 12.8506 12.8506 12.8977 12.8977 13.2218 13.2218 13.6734 13.6734 13.8745 13.8745 14.4105 14.4105 14.5588 14.5588 16.7859 16.7859 16.9862 16.9862 17.4385 17.4385 17.5228 17.5228 17.7646 17.7646 17.9401 17.9401 18.0598 18.0598 18.6964 18.6965 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 0.0774 ( 5352 PWs) bands (ev): -46.2644 -46.2644 -46.2643 -46.2643 -46.2464 -46.2464 -46.2463 -46.2463 -20.6350 -20.6350 -20.6347 -20.6347 -20.5726 -20.5726 -20.5723 -20.5723 -13.1163 -13.1163 -13.1151 -13.1151 -12.9733 -12.9733 -12.9715 -12.9715 -12.8500 -12.8500 -12.8486 -12.8486 -12.7497 -12.7497 -12.7487 -12.7487 -2.8537 -2.8537 -2.8536 -2.8536 -2.7954 -2.7954 -2.7947 -2.7947 -0.3874 -0.3874 -0.3873 -0.3873 -0.2917 -0.2917 -0.2903 -0.2903 -0.1882 -0.1882 -0.1880 -0.1880 4.8185 4.8185 4.9038 4.9038 5.6464 5.6464 5.7677 5.7677 10.3686 10.3686 10.7391 10.7391 11.6452 11.6452 11.7973 11.7973 12.7684 12.7684 12.8598 12.8598 12.8900 12.8900 13.0690 13.0690 13.7268 13.7268 13.8280 13.8280 14.4502 14.4502 14.5261 14.5261 16.8547 16.8547 16.9435 16.9435 17.2707 17.2707 17.3760 17.3760 17.8484 17.8484 18.0023 18.0023 18.3465 18.3465 18.6861 18.6862 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 ( 5366 PWs) bands (ev): -46.2566 -46.2566 -46.2566 -46.2566 -46.2443 -46.2443 -46.2443 -46.2443 -20.6442 -20.6442 -20.6436 -20.6436 -20.6032 -20.6032 -20.6028 -20.6028 -13.1296 -13.1296 -13.1276 -13.1276 -13.0675 -13.0675 -13.0651 -13.0651 -12.8921 -12.8921 -12.8887 -12.8887 -12.7704 -12.7704 -12.7691 -12.7691 -2.8501 -2.8501 -2.8499 -2.8499 -2.7859 -2.7859 -2.7847 -2.7847 -0.4092 -0.4092 -0.4087 -0.4087 -0.2830 -0.2830 -0.2811 -0.2811 -0.1298 -0.1298 -0.1295 -0.1295 5.1844 5.1844 5.2353 5.2353 6.6446 6.6446 6.7880 6.7880 10.1950 10.1950 10.3743 10.3743 11.6071 11.6071 12.0798 12.0798 12.2496 12.2496 12.4313 12.4313 12.8029 12.8029 12.8224 12.8224 12.9076 12.9076 13.4218 13.4218 13.9469 13.9469 13.9855 13.9855 16.8009 16.8009 17.1761 17.1761 17.5376 17.5376 18.0063 18.0063 18.0975 18.0975 18.2314 18.2314 18.4585 18.4585 18.6665 18.6666 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 0.0774 ( 5363 PWs) bands (ev): -46.2566 -46.2566 -46.2566 -46.2566 -46.2443 -46.2443 -46.2443 -46.2443 -20.6441 -20.6441 -20.6437 -20.6437 -20.6031 -20.6031 -20.6028 -20.6028 -13.1292 -13.1292 -13.1281 -13.1281 -13.0669 -13.0669 -13.0656 -13.0656 -12.8912 -12.8912 -12.8896 -12.8896 -12.7701 -12.7701 -12.7694 -12.7694 -2.8501 -2.8501 -2.8500 -2.8500 -2.7856 -2.7856 -2.7850 -2.7850 -0.4091 -0.4091 -0.4088 -0.4088 -0.2825 -0.2825 -0.2816 -0.2816 -0.1297 -0.1297 -0.1296 -0.1296 5.1965 5.1965 5.2220 5.2220 6.6802 6.6802 6.7518 6.7518 10.2392 10.2392 10.3286 10.3286 11.7059 11.7059 11.9365 11.9365 12.2832 12.2832 12.3512 12.3512 12.8241 12.8241 12.8426 12.8426 13.0609 13.0609 13.3164 13.3164 13.9554 13.9554 13.9748 13.9748 16.9086 16.9086 17.1318 17.1318 17.5228 17.5228 17.8040 17.8040 18.0898 18.0898 18.1705 18.1705 18.6113 18.6113 18.8309 18.8310 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 ( 5350 PWs) bands (ev): -46.2532 -46.2532 -46.2532 -46.2532 -46.2440 -46.2440 -46.2440 -46.2440 -20.6458 -20.6458 -20.6453 -20.6453 -20.6166 -20.6166 -20.6161 -20.6161 -13.1227 -13.1227 -13.1191 -13.1191 -13.1191 -13.1191 -13.1175 -13.1175 -12.9024 -12.9024 -12.8991 -12.8991 -12.7785 -12.7785 -12.7775 -12.7775 -2.8496 -2.8496 -2.8494 -2.8494 -2.7823 -2.7823 -2.7814 -2.7814 -0.4196 -0.4196 -0.4192 -0.4192 -0.2773 -0.2773 -0.2760 -0.2760 -0.1063 -0.1063 -0.1061 -0.1061 5.2769 5.2769 5.3275 5.3275 7.4007 7.4007 7.5439 7.5439 9.5873 9.5873 10.2199 10.2199 10.6926 10.6926 11.7599 11.7599 12.3052 12.3052 12.4861 12.4861 12.7717 12.7717 12.8362 12.8362 13.1469 13.1469 13.4342 13.4342 13.7500 13.7500 13.8128 13.8128 16.7472 16.7472 17.3007 17.3007 17.3869 17.3869 18.2060 18.2060 18.3067 18.3067 18.4041 18.4041 18.8161 18.8161 19.0660 19.0660 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 0.0774 ( 5334 PWs) bands (ev): -46.2532 -46.2532 -46.2532 -46.2532 -46.2440 -46.2440 -46.2439 -46.2439 -20.6456 -20.6456 -20.6453 -20.6453 -20.6164 -20.6164 -20.6161 -20.6161 -13.1220 -13.1220 -13.1205 -13.1205 -13.1180 -13.1180 -13.1175 -13.1175 -12.9015 -12.9015 -12.8999 -12.8999 -12.7783 -12.7783 -12.7777 -12.7777 -2.8496 -2.8496 -2.8495 -2.8495 -2.7821 -2.7821 -2.7816 -2.7816 -0.4195 -0.4195 -0.4193 -0.4193 -0.2770 -0.2770 -0.2763 -0.2763 -0.1063 -0.1063 -0.1062 -0.1062 5.2892 5.2892 5.3144 5.3144 7.4366 7.4366 7.5081 7.5081 9.6806 9.6806 9.9469 9.9469 11.0697 11.0697 11.5574 11.5574 12.3275 12.3275 12.4055 12.4055 12.7852 12.7852 12.8171 12.8171 13.2449 13.2449 13.3781 13.3781 13.7725 13.7725 13.8027 13.8027 16.8820 16.8820 17.1892 17.1892 17.5496 17.5496 18.0528 18.0528 18.2409 18.2409 18.3159 18.3159 18.8791 18.8791 18.9861 18.9862 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 ( 5325 PWs) bands (ev): -46.2751 -46.2751 -46.2750 -46.2750 -46.2508 -46.2508 -46.2507 -46.2507 -20.6169 -20.6169 -20.6159 -20.6159 -20.5304 -20.5304 -20.5298 -20.5298 -13.1084 -13.1084 -13.1019 -13.1019 -12.8445 -12.8445 -12.8384 -12.8384 -12.7581 -12.7581 -12.7572 -12.7572 -12.7132 -12.7132 -12.7122 -12.7122 -2.8692 -2.8692 -2.8668 -2.8668 -2.8116 -2.8116 -2.8099 -2.8099 -0.3876 -0.3876 -0.3773 -0.3773 -0.3078 -0.3078 -0.2995 -0.2995 -0.2453 -0.2453 -0.2430 -0.2430 3.8753 3.8753 4.4508 4.4508 4.5652 4.5652 5.3343 5.3343 9.7466 9.7466 10.8512 10.8512 10.9552 10.9552 12.0742 12.0742 12.6943 12.6943 12.8124 12.8124 13.1051 13.1051 13.3080 13.3080 15.1337 15.1337 15.4156 15.4156 15.4758 15.4758 16.0790 16.0790 16.3104 16.3104 16.6229 16.6229 16.9863 16.9863 17.1682 17.1682 17.7418 17.7418 17.9090 17.9090 18.3003 18.3003 18.4685 18.4685 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0774 ( 5329 PWs) bands (ev): -46.2751 -46.2751 -46.2750 -46.2750 -46.2508 -46.2508 -46.2507 -46.2507 -20.6167 -20.6167 -20.6162 -20.6162 -20.5303 -20.5303 -20.5300 -20.5300 -13.1069 -13.1069 -13.1036 -13.1036 -12.8430 -12.8430 -12.8399 -12.8399 -12.7581 -12.7581 -12.7572 -12.7572 -12.7131 -12.7131 -12.7122 -12.7122 -2.8692 -2.8692 -2.8669 -2.8669 -2.8116 -2.8116 -2.8100 -2.8100 -0.3876 -0.3876 -0.3773 -0.3773 -0.3078 -0.3078 -0.2996 -0.2996 -0.2452 -0.2452 -0.2432 -0.2432 3.9525 3.9525 4.1722 4.1722 4.8891 4.8891 5.2054 5.2054 9.9124 9.9124 10.3412 10.3412 11.4691 11.4691 11.9060 11.9060 12.7208 12.7208 12.7940 12.7940 13.1417 13.1417 13.2431 13.2431 15.1842 15.1842 15.3236 15.3236 15.6256 15.6256 15.9431 15.9431 16.3762 16.3762 16.5958 16.5958 17.0977 17.0977 17.2207 17.2207 17.5955 17.5955 17.7328 17.7328 18.4518 18.4518 18.5628 18.5628 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 0.0372 0.0372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5352 PWs) bands (ev): -46.2674 -46.2674 -46.2674 -46.2674 -46.2475 -46.2475 -46.2475 -46.2475 -20.6304 -20.6304 -20.6297 -20.6297 -20.5606 -20.5606 -20.5600 -20.5600 -13.1109 -13.1109 -13.1073 -13.1073 -12.9340 -12.9340 -12.9302 -12.9302 -12.8264 -12.8264 -12.8238 -12.8238 -12.7488 -12.7488 -12.7467 -12.7467 -2.8555 -2.8555 -2.8508 -2.8508 -2.8029 -2.8029 -2.7997 -2.7997 -0.3863 -0.3863 -0.3735 -0.3735 -0.2864 -0.2864 -0.2786 -0.2786 -0.2273 -0.2273 -0.2226 -0.2226 4.5423 4.5423 4.8277 4.8277 5.2548 5.2548 5.6099 5.6099 10.3866 10.3866 10.8561 10.8561 11.3760 11.3760 11.6667 11.6667 12.5128 12.5128 12.7758 12.7758 13.0748 13.0748 13.4218 13.4218 14.1728 14.1728 14.6411 14.6411 14.8828 14.8828 15.0982 15.0982 16.1777 16.1777 16.3955 16.3955 16.9805 16.9805 17.1598 17.1598 17.4998 17.4998 18.1286 18.1286 18.3779 18.3779 18.4753 18.4753 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 0.0774 ( 5359 PWs) bands (ev): -46.2674 -46.2674 -46.2674 -46.2674 -46.2475 -46.2475 -46.2475 -46.2475 -20.6303 -20.6303 -20.6300 -20.6300 -20.5605 -20.5605 -20.5602 -20.5602 -13.1101 -13.1101 -13.1082 -13.1082 -12.9332 -12.9332 -12.9310 -12.9310 -12.8261 -12.8261 -12.8241 -12.8241 -12.7484 -12.7484 -12.7471 -12.7471 -2.8555 -2.8555 -2.8508 -2.8508 -2.8028 -2.8028 -2.7998 -2.7998 -0.3863 -0.3863 -0.3735 -0.3735 -0.2864 -0.2864 -0.2787 -0.2787 -0.2273 -0.2273 -0.2226 -0.2226 4.5939 4.5939 4.7268 4.7268 5.3726 5.3726 5.5406 5.5406 10.4743 10.4743 10.6997 10.6997 11.4838 11.4838 11.6310 11.6310 12.5614 12.5614 12.6986 12.6986 13.1719 13.1719 13.3391 13.3391 14.2472 14.2472 14.4548 14.4548 15.0340 15.0340 15.1427 15.1427 16.0831 16.0831 16.2514 16.2514 17.1101 17.1101 17.2828 17.2828 17.6187 17.6187 18.0282 18.0282 18.2513 18.2513 18.3854 18.3854 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 ( 5367 PWs) bands (ev): -46.2591 -46.2591 -46.2591 -46.2591 -46.2448 -46.2448 -46.2448 -46.2448 -20.6418 -20.6418 -20.6414 -20.6414 -20.5930 -20.5930 -20.5926 -20.5926 -13.1203 -13.1203 -13.1187 -13.1187 -13.0276 -13.0276 -13.0254 -13.0254 -12.8860 -12.8860 -12.8824 -12.8824 -12.7761 -12.7761 -12.7745 -12.7745 -2.8465 -2.8465 -2.8420 -2.8420 -2.7923 -2.7923 -2.7897 -2.7897 -0.3943 -0.3943 -0.3880 -0.3880 -0.2848 -0.2848 -0.2803 -0.2803 -0.1684 -0.1684 -0.1666 -0.1666 5.1044 5.1044 5.1623 5.1623 6.2089 6.2089 6.3332 6.3332 10.3714 10.3714 10.8949 10.8949 11.7618 11.7618 12.0076 12.0076 12.3422 12.3422 12.6229 12.6229 12.7254 12.7254 12.8402 12.8402 13.2324 13.2324 13.5263 13.5263 14.3178 14.3178 14.4863 14.4863 16.0405 16.0405 16.4939 16.4939 16.7408 16.7408 17.6472 17.6472 17.8203 17.8203 18.1349 18.1349 18.2892 18.2892 18.9836 18.9837 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 0.0774 ( 5363 PWs) bands (ev): -46.2591 -46.2591 -46.2591 -46.2591 -46.2448 -46.2448 -46.2448 -46.2448 -20.6418 -20.6418 -20.6415 -20.6415 -20.5929 -20.5929 -20.5926 -20.5926 -13.1200 -13.1200 -13.1190 -13.1190 -13.0271 -13.0271 -13.0258 -13.0258 -12.8854 -12.8854 -12.8829 -12.8829 -12.7758 -12.7758 -12.7748 -12.7748 -2.8465 -2.8465 -2.8420 -2.8420 -2.7921 -2.7921 -2.7898 -2.7898 -0.3942 -0.3942 -0.3880 -0.3880 -0.2847 -0.2847 -0.2804 -0.2804 -0.1684 -0.1684 -0.1666 -0.1666 5.1181 5.1181 5.1470 5.1470 6.2395 6.2395 6.3029 6.3029 10.4760 10.4760 10.7281 10.7281 11.8728 11.8728 11.9894 11.9894 12.3718 12.3718 12.4981 12.4981 12.7884 12.7884 12.8401 12.8401 13.3070 13.3070 13.4714 13.4714 14.3327 14.3327 14.4211 14.4211 16.1273 16.1273 16.3522 16.3522 17.0606 17.0606 17.5093 17.5093 17.6304 17.6304 17.8521 17.8521 18.8162 18.8163 18.9956 18.9956 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 ( 5368 PWs) bands (ev): -46.2532 -46.2532 -46.2532 -46.2532 -46.2440 -46.2440 -46.2440 -46.2440 -20.6461 -20.6461 -20.6456 -20.6456 -20.6161 -20.6161 -20.6156 -20.6156 -13.1291 -13.1291 -13.1270 -13.1270 -13.0905 -13.0905 -13.0893 -13.0893 -12.9119 -12.9119 -12.9086 -12.9086 -12.7933 -12.7933 -12.7923 -12.7923 -2.8433 -2.8433 -2.8399 -2.8399 -2.7850 -2.7850 -2.7837 -2.7837 -0.4047 -0.4047 -0.4038 -0.4038 -0.2779 -0.2779 -0.2752 -0.2752 -0.1310 -0.1310 -0.1293 -0.1293 5.3018 5.3018 5.3400 5.3400 7.2635 7.2635 7.3512 7.3512 10.0037 10.0037 10.3759 10.3759 11.0648 11.0648 11.8868 11.8868 12.3098 12.3098 12.4015 12.4015 12.5649 12.5649 12.6659 12.6659 13.1797 13.1797 13.3986 13.3986 13.9669 13.9669 14.1802 14.1802 15.8819 15.8819 16.6465 16.6465 17.1673 17.1673 17.6506 17.6506 18.1562 18.1562 18.3712 18.3712 18.5821 18.5821 19.2982 19.2983 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 0.0774 ( 5367 PWs) bands (ev): -46.2532 -46.2532 -46.2532 -46.2532 -46.2440 -46.2440 -46.2440 -46.2440 -20.6460 -20.6460 -20.6458 -20.6458 -20.6160 -20.6160 -20.6157 -20.6157 -13.1286 -13.1286 -13.1274 -13.1274 -13.0902 -13.0902 -13.0895 -13.0895 -12.9115 -12.9115 -12.9091 -12.9091 -12.7931 -12.7931 -12.7925 -12.7925 -2.8433 -2.8433 -2.8399 -2.8399 -2.7849 -2.7849 -2.7838 -2.7838 -0.4047 -0.4047 -0.4038 -0.4038 -0.2777 -0.2777 -0.2753 -0.2753 -0.1310 -0.1310 -0.1293 -0.1293 5.3111 5.3111 5.3302 5.3302 7.2841 7.2841 7.3313 7.3313 10.0632 10.0632 10.2332 10.2332 11.3077 11.3077 11.7039 11.7039 12.3172 12.3172 12.3631 12.3631 12.6012 12.6012 12.6469 12.6469 13.2338 13.2338 13.3736 13.3736 14.0123 14.0123 14.1234 14.1234 16.0388 16.0388 16.4080 16.4080 17.3810 17.3810 17.5619 17.5619 18.0717 18.0717 18.2349 18.2349 18.8944 18.8944 19.3095 19.3095 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 ( 5385 PWs) bands (ev): -46.2601 -46.2601 -46.2600 -46.2600 -46.2451 -46.2451 -46.2450 -46.2450 -20.6409 -20.6409 -20.6405 -20.6405 -20.5891 -20.5891 -20.5888 -20.5888 -13.1129 -13.1129 -13.1114 -13.1114 -13.0088 -13.0088 -13.0066 -13.0066 -12.8833 -12.8833 -12.8794 -12.8794 -12.7874 -12.7874 -12.7855 -12.7855 -2.8412 -2.8412 -2.8334 -2.8334 -2.7984 -2.7984 -2.7937 -2.7937 -0.3843 -0.3843 -0.3730 -0.3730 -0.2776 -0.2776 -0.2715 -0.2715 -0.2013 -0.2013 -0.1966 -0.1966 5.0754 5.0754 5.1367 5.1367 6.0823 6.0823 6.1445 6.1445 10.6874 10.6874 11.1703 11.1703 11.3048 11.3048 11.9318 11.9318 12.3288 12.3288 12.5527 12.5527 12.8918 12.8918 13.1882 13.1882 13.5541 13.5541 13.6528 13.6528 14.7250 14.7250 15.2352 15.2352 15.4786 15.4786 15.5752 15.5752 15.8292 15.8292 17.4528 17.4528 17.6061 17.6061 18.0645 18.0645 18.3567 18.3567 19.0634 19.0642 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 0.9995 0.9995 0.6101 0.6101 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 0.0774 ( 5376 PWs) bands (ev): -46.2601 -46.2601 -46.2600 -46.2600 -46.2451 -46.2451 -46.2450 -46.2450 -20.6408 -20.6408 -20.6406 -20.6406 -20.5891 -20.5891 -20.5888 -20.5888 -13.1127 -13.1127 -13.1115 -13.1115 -13.0085 -13.0085 -13.0068 -13.0068 -12.8830 -12.8830 -12.8797 -12.8797 -12.7871 -12.7871 -12.7857 -12.7857 -2.8412 -2.8412 -2.8334 -2.8334 -2.7984 -2.7984 -2.7937 -2.7937 -0.3843 -0.3843 -0.3731 -0.3731 -0.2776 -0.2776 -0.2716 -0.2716 -0.2013 -0.2013 -0.1966 -0.1966 5.0900 5.0900 5.1208 5.1208 6.0959 6.0959 6.1322 6.1322 10.7497 10.7497 10.9434 10.9434 11.5805 11.5805 11.8571 11.8571 12.3263 12.3263 12.4322 12.4322 12.9896 12.9896 13.1502 13.1502 13.5913 13.5913 13.6825 13.6825 14.7644 14.7644 15.0211 15.0211 15.3373 15.3373 15.5549 15.5549 16.4355 16.4355 17.3034 17.3034 17.4551 17.4551 17.5746 17.5746 18.7867 18.7867 19.0572 19.0572 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 0.8746 0.8746 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 ( 5376 PWs) bands (ev): -46.2532 -46.2532 -46.2532 -46.2532 -46.2440 -46.2440 -46.2439 -46.2439 -20.6464 -20.6464 -20.6462 -20.6462 -20.6151 -20.6151 -20.6148 -20.6148 -13.1225 -13.1225 -13.1207 -13.1207 -13.0573 -13.0573 -13.0568 -13.0568 -12.9279 -12.9279 -12.9243 -12.9243 -12.8217 -12.8217 -12.8201 -12.8201 -2.8293 -2.8293 -2.8228 -2.8228 -2.7922 -2.7922 -2.7896 -2.7896 -0.3743 -0.3743 -0.3732 -0.3732 -0.2738 -0.2738 -0.2713 -0.2713 -0.1795 -0.1795 -0.1780 -0.1780 5.3461 5.3461 5.3602 5.3602 7.0713 7.0713 7.1106 7.1106 10.7224 10.7224 10.7674 10.7674 11.6401 11.6401 11.7817 11.7817 12.2240 12.2240 12.3342 12.3342 12.5262 12.5262 12.6543 12.6543 13.2344 13.2344 13.4027 13.4027 14.0931 14.0931 14.6198 14.6198 14.9915 14.9915 15.7729 15.7729 16.2942 16.2942 17.5873 17.5873 17.7091 17.7091 17.9403 17.9403 18.1241 18.1241 18.9797 18.9797 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 0.4619 0.0774 ( 5372 PWs) bands (ev): -46.2532 -46.2532 -46.2532 -46.2532 -46.2440 -46.2440 -46.2439 -46.2439 -20.6464 -20.6464 -20.6461 -20.6461 -20.6151 -20.6151 -20.6147 -20.6147 -13.1220 -13.1220 -13.1211 -13.1211 -13.0573 -13.0573 -13.0568 -13.0568 -12.9276 -12.9276 -12.9245 -12.9245 -12.8213 -12.8213 -12.8204 -12.8204 -2.8293 -2.8293 -2.8228 -2.8228 -2.7922 -2.7922 -2.7897 -2.7897 -0.3743 -0.3743 -0.3732 -0.3732 -0.2737 -0.2737 -0.2714 -0.2714 -0.1795 -0.1795 -0.1780 -0.1780 5.3496 5.3496 5.3567 5.3567 7.0747 7.0747 7.1073 7.1073 10.7185 10.7185 10.7623 10.7623 11.6885 11.6885 11.7906 11.7906 12.1943 12.1943 12.2625 12.2625 12.5742 12.5742 12.6454 12.6454 13.2480 13.2480 13.4133 13.4133 14.1292 14.1292 14.4023 14.4023 15.3157 15.3157 15.6955 15.6955 16.3806 16.3806 16.9014 16.9014 17.8592 17.8592 18.0439 18.0439 18.6514 18.6514 19.1623 19.1624 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 0.0002 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 k = 0.2000 0.5774-0.0000 ( 5381 PWs) bands (ev): -46.2499 -46.2499 -46.2499 -46.2499 -46.2442 -46.2442 -46.2442 -46.2442 -20.6463 -20.6463 -20.6460 -20.6460 -20.6273 -20.6273 -20.6269 -20.6269 -13.1328 -13.1328 -13.1303 -13.1303 -13.0689 -13.0689 -13.0681 -13.0681 -12.9442 -12.9442 -12.9417 -12.9417 -12.8357 -12.8357 -12.8343 -12.8343 -2.8252 -2.8252 -2.8205 -2.8205 -2.7884 -2.7884 -2.7878 -2.7878 -0.3740 -0.3740 -0.3690 -0.3690 -0.2707 -0.2707 -0.2701 -0.2701 -0.1756 -0.1756 -0.1703 -0.1703 5.4203 5.4203 5.4380 5.4380 7.6900 7.6900 7.7359 7.7359 10.2395 10.2395 10.7818 10.7818 11.0880 11.0880 11.8547 11.8547 12.0026 12.0026 12.2616 12.2616 12.5037 12.5037 12.6785 12.6785 13.2163 13.2163 13.4004 13.4004 13.8337 13.8337 14.4366 14.4366 14.7853 14.7853 15.9705 15.9705 16.8046 16.8046 17.4523 17.4523 17.6032 17.6032 18.2990 18.2990 18.4433 18.4433 18.9342 18.9345 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 0.0774 ( 5371 PWs) bands (ev): -46.2499 -46.2499 -46.2499 -46.2499 -46.2442 -46.2442 -46.2442 -46.2442 -20.6463 -20.6463 -20.6459 -20.6459 -20.6273 -20.6273 -20.6269 -20.6269 -13.1323 -13.1323 -13.1307 -13.1307 -13.0686 -13.0686 -13.0682 -13.0682 -12.9442 -12.9442 -12.9417 -12.9417 -12.8354 -12.8354 -12.8346 -12.8346 -2.8252 -2.8252 -2.8205 -2.8205 -2.7883 -2.7883 -2.7879 -2.7879 -0.3739 -0.3739 -0.3690 -0.3690 -0.2706 -0.2706 -0.2702 -0.2702 -0.1756 -0.1756 -0.1703 -0.1703 5.4246 5.4246 5.4336 5.4336 7.6911 7.6911 7.7349 7.7349 10.3179 10.3179 10.5548 10.5548 11.3539 11.3539 11.7088 11.7088 12.0811 12.0811 12.1990 12.1990 12.5428 12.5428 12.6355 12.6355 13.2115 13.2115 13.3865 13.3865 13.9220 13.9220 14.2303 14.2303 15.1508 15.1508 15.7085 15.7085 16.8167 16.8167 17.0898 17.0898 18.0306 18.0306 18.3723 18.3723 18.6964 18.6964 18.8869 18.8871 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 0.0001 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 k = 0.3000 0.5196-0.0000 ( 5361 PWs) bands (ev): -46.2483 -46.2483 -46.2482 -46.2482 -46.2447 -46.2447 -46.2447 -46.2447 -20.6453 -20.6453 -20.6452 -20.6452 -20.6324 -20.6324 -20.6319 -20.6319 -13.1339 -13.1339 -13.1314 -13.1314 -13.0435 -13.0435 -13.0422 -13.0422 -12.9665 -12.9665 -12.9651 -12.9651 -12.8602 -12.8602 -12.8578 -12.8578 -2.8121 -2.8121 -2.8078 -2.8078 -2.7940 -2.7940 -2.7932 -2.7932 -0.3510 -0.3510 -0.3366 -0.3366 -0.2649 -0.2649 -0.2570 -0.2570 -0.2175 -0.2175 -0.2109 -0.2109 5.4737 5.4737 5.4788 5.4788 7.7714 7.7714 7.8345 7.8345 10.7590 10.7590 11.1371 11.1371 11.3423 11.3423 11.5233 11.5233 11.9513 11.9513 12.2125 12.2125 12.5637 12.5637 12.6292 12.6292 13.1653 13.1653 13.3557 13.3557 13.4481 13.4481 13.6965 13.6965 15.1564 15.1564 16.1995 16.1995 16.5141 16.5141 17.1092 17.1092 17.4942 17.4942 17.9964 17.9964 18.3746 18.3746 18.8078 18.8079 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 0.0774 ( 5370 PWs) bands (ev): -46.2483 -46.2483 -46.2482 -46.2482 -46.2447 -46.2447 -46.2447 -46.2447 -20.6454 -20.6454 -20.6451 -20.6451 -20.6325 -20.6325 -20.6319 -20.6319 -13.1335 -13.1335 -13.1319 -13.1319 -13.0435 -13.0435 -13.0422 -13.0422 -12.9664 -12.9664 -12.9653 -12.9653 -12.8597 -12.8597 -12.8583 -12.8583 -2.8121 -2.8121 -2.8078 -2.8078 -2.7939 -2.7939 -2.7933 -2.7933 -0.3510 -0.3510 -0.3366 -0.3366 -0.2649 -0.2649 -0.2570 -0.2570 -0.2175 -0.2175 -0.2109 -0.2109 5.4745 5.4745 5.4780 5.4780 7.7756 7.7756 7.8301 7.8301 10.7982 10.7982 11.0191 11.0191 11.4244 11.4244 11.5567 11.5567 11.9237 11.9237 12.1895 12.1895 12.6033 12.6033 12.6404 12.6404 13.1107 13.1107 13.3540 13.3540 13.4158 13.4158 13.7110 13.7110 15.4274 15.4274 16.0506 16.0506 16.3532 16.3532 16.7204 16.7204 17.9934 17.9934 18.3646 18.3646 18.4289 18.4289 18.5782 18.5783 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 15.5813 ev ! total energy = -795.90559659 Ry Harris-Foulkes estimate = -795.90559659 Ry estimated scf accuracy < 5.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -101.30661568 Ry hartree contribution = 100.65551039 Ry xc contribution = -240.54858178 Ry ewald contribution = -554.70578545 Ry smearing contrib. (-TS) = -0.00012406 Ry convergence has been achieved in 10 iterations Writing output data file Hf2PbC.save init_run : 2.82s CPU 3.20s WALL ( 1 calls) electrons : 84.74s CPU 86.81s WALL ( 1 calls) Called by init_run: wfcinit : 2.47s CPU 2.53s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 73.42s CPU 75.10s WALL ( 10 calls) sum_band : 10.07s CPU 10.19s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.05s WALL ( 11 calls) newd : 1.24s CPU 1.28s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.23s WALL ( 588 calls) cegterg : 70.52s CPU 71.42s WALL ( 280 calls) Called by sum_band: sum_band:bec : 2.08s CPU 2.05s WALL ( 280 calls) addusdens : 0.78s CPU 0.79s WALL ( 10 calls) Called by *egterg: h_psi : 37.09s CPU 37.69s WALL ( 1410 calls) s_psi : 4.53s CPU 4.56s WALL ( 1410 calls) g_psi : 0.06s CPU 0.09s WALL ( 1102 calls) cdiaghg : 22.29s CPU 22.53s WALL ( 1382 calls) cegterg:over : 3.26s CPU 3.19s WALL ( 1102 calls) cegterg:upda : 2.49s CPU 2.53s WALL ( 1102 calls) cegterg:last : 0.80s CPU 0.86s WALL ( 280 calls) cdiaghg:chol : 1.32s CPU 1.34s WALL ( 1382 calls) cdiaghg:inve : 0.96s CPU 1.00s WALL ( 1382 calls) cdiaghg:para : 1.81s CPU 1.79s WALL ( 2764 calls) Called by h_psi: h_psi:vloc : 28.73s CPU 29.29s WALL ( 1410 calls) h_psi:vnl : 8.22s CPU 8.25s WALL ( 1410 calls) add_vuspsi : 4.25s CPU 4.33s WALL ( 1410 calls) General routines calbec : 5.36s CPU 5.32s WALL ( 1690 calls) fft : 0.09s CPU 0.11s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 31.55s CPU 32.11s WALL ( 364772 calls) interpolate : 0.03s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 11.30s CPU 11.48s WALL ( 365181 calls) PWSCF : 1m32.51s CPU 1m37.18s WALL This run was terminated on: 16:57:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=