Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:11 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 26 22 6 2956 2222 339 Max 27 23 8 2983 2253 351 Sum 955 805 235 106925 80371 12375 bravais-lattice index = 14 lattice parameter (alat) = 6.5687 a.u. unit-cell volume = 1085.0444 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 6.568688 celldm(2)= 1.000000 celldm(3)= 4.420598 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 4.420598 ) 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 0.226214 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 1.00) Na 9.00 22.98980 Na( 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 ) ( 2.2102992 ) 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 ) ( 2.2102992 ) 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 ) ( 2.2102992 ) 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 ) ( 2.2102992 ) 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 ) ( 2.2102992 ) 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 ) ( 2.2102992 ) 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 ) ( 2.2102992 ) 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 ) ( 2.2102992 ) 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 ) ( 2.2102992 ) 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 ) ( 2.2102992 ) 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 ) ( 2.2102992 ) 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 ) ( 2.2102992 ) 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 0.0754046), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0754046), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0754046), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0754046), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0754046), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0754046), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0754046), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0754046), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0754046), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0754046), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0754046), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0754046), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0754046), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0754046), 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: 106925 G-vectors FFT dimensions: ( 40, 40, 180) Smooth grid: 80371 G-vectors FFT dimensions: ( 36, 36, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 580, 82) NL pseudopotentials 0.67 Mb ( 290, 152) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2983) G-vector shells 0.01 Mb ( 1365) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.90 Mb ( 580, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.38 Mb ( 152, 2, 82) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 67.98447, renormalised to 68.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 49.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.7 secs total energy = -514.49076402 Ry Harris-Foulkes estimate = -514.72039452 Ry estimated scf accuracy < 0.31958735 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 4.2 total cpu time spent up to now is 29.5 secs total energy = -514.24990681 Ry Harris-Foulkes estimate = -514.93855357 Ry estimated scf accuracy < 2.30297227 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 4.6 total cpu time spent up to now is 39.7 secs total energy = -514.62093929 Ry Harris-Foulkes estimate = -514.67132597 Ry estimated scf accuracy < 0.18644233 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 2.4 total cpu time spent up to now is 46.5 secs total energy = -514.64406303 Ry Harris-Foulkes estimate = -514.64582846 Ry estimated scf accuracy < 0.00489147 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-06, avg # of iterations = 3.5 total cpu time spent up to now is 55.2 secs total energy = -514.64500873 Ry Harris-Foulkes estimate = -514.64502832 Ry estimated scf accuracy < 0.00014186 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 4.0 total cpu time spent up to now is 63.7 secs total energy = -514.64503824 Ry Harris-Foulkes estimate = -514.64503699 Ry estimated scf accuracy < 0.00000209 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 3.1 total cpu time spent up to now is 72.0 secs total energy = -514.64503889 Ry Harris-Foulkes estimate = -514.64503885 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 3.2 total cpu time spent up to now is 81.0 secs total energy = -514.64503893 Ry Harris-Foulkes estimate = -514.64503893 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 2.2 total cpu time spent up to now is 88.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10077 PWs) bands (ev): -45.5467 -45.5467 -45.5467 -45.5467 -43.2014 -43.2014 -43.2014 -43.2014 -23.0428 -23.0428 -23.0428 -23.0428 -20.9938 -20.9938 -20.9937 -20.9937 -20.8635 -20.8635 -20.8635 -20.8635 -15.2405 -15.2405 -15.2405 -15.2405 -15.0658 -15.0658 -15.0657 -15.0657 -15.0582 -15.0582 -15.0580 -15.0580 -4.9000 -4.9000 -4.8216 -4.8216 -4.0676 -4.0676 -3.9537 -3.9537 3.2677 3.2677 3.8387 3.8387 5.6506 5.6506 6.9985 6.9985 7.2003 7.2003 7.2919 7.2919 7.3018 7.3018 7.3084 7.3084 7.9441 7.9441 7.9613 7.9613 8.1731 8.1731 8.1891 8.1891 8.6610 8.6610 9.6593 9.6593 11.7454 11.7454 11.7968 11.7968 11.8325 11.8325 11.8987 11.8987 11.8988 11.8988 11.9564 11.9564 11.9860 11.9860 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 0.0000 0.0000 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 0.0754 ( 10120 PWs) bands (ev): -45.5468 -45.5468 -45.5467 -45.5467 -43.2014 -43.2014 -43.2014 -43.2014 -23.0428 -23.0428 -23.0428 -23.0428 -20.9938 -20.9938 -20.9937 -20.9937 -20.8635 -20.8635 -20.8635 -20.8635 -15.2406 -15.2406 -15.2406 -15.2406 -15.0658 -15.0658 -15.0657 -15.0657 -15.0582 -15.0582 -15.0581 -15.0581 -4.8821 -4.8821 -4.8431 -4.8431 -4.0373 -4.0373 -3.9805 -3.9805 3.3801 3.3801 3.6553 3.6553 5.9818 5.9818 6.6403 6.6403 7.2059 7.2059 7.2308 7.2308 7.2944 7.2944 7.2993 7.2993 7.9487 7.9487 7.9572 7.9572 8.1772 8.1772 8.1852 8.1852 9.0204 9.0204 9.4859 9.4859 11.7538 11.7538 11.7763 11.7763 11.8555 11.8555 11.8847 11.8847 11.9079 11.9079 11.9326 11.9326 12.0101 12.0101 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 0.0000 0.0000 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 ( 10089 PWs) bands (ev): -45.5448 -45.5448 -45.5447 -45.5447 -43.2011 -43.2011 -43.2011 -43.2011 -23.0491 -23.0491 -23.0490 -23.0490 -20.9962 -20.9962 -20.9962 -20.9962 -20.8793 -20.8793 -20.8793 -20.8793 -15.2427 -15.2427 -15.2427 -15.2427 -15.0695 -15.0695 -15.0695 -15.0695 -15.0582 -15.0582 -15.0581 -15.0581 -4.7890 -4.7890 -4.7139 -4.7139 -4.0072 -4.0072 -3.9006 -3.9006 3.4130 3.4130 3.9746 3.9746 5.6247 5.6247 6.7453 6.7453 6.8270 6.8270 6.9293 6.9293 7.3350 7.3350 7.3545 7.3545 7.7340 7.7340 7.7906 7.7906 7.9496 7.9496 8.0163 8.0163 8.7544 8.7544 9.5467 9.5467 11.0933 11.0933 11.4783 11.4783 11.6275 11.6275 11.6675 11.6675 11.7912 11.7912 11.8438 11.8438 12.0670 12.0670 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 0.0000 0.0000 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 0.0754 ( 10082 PWs) bands (ev): -45.5448 -45.5448 -45.5447 -45.5447 -43.2011 -43.2011 -43.2011 -43.2011 -23.0490 -23.0490 -23.0490 -23.0490 -20.9962 -20.9962 -20.9962 -20.9962 -20.8793 -20.8793 -20.8793 -20.8793 -15.2427 -15.2427 -15.2426 -15.2426 -15.0695 -15.0695 -15.0695 -15.0695 -15.0582 -15.0582 -15.0581 -15.0581 -4.7719 -4.7719 -4.7346 -4.7346 -3.9788 -3.9788 -3.9256 -3.9256 3.5224 3.5224 3.7922 3.7922 5.9339 5.9339 6.5043 6.5043 6.8326 6.8326 6.8557 6.8557 7.3385 7.3385 7.3472 7.3472 7.7381 7.7381 7.7609 7.7609 7.9508 7.9508 7.9686 7.9686 9.0541 9.0541 9.4200 9.4200 11.1754 11.1754 11.3657 11.3657 11.6468 11.6468 11.6628 11.6628 11.8026 11.8026 11.8285 11.8285 12.0824 12.0824 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 0.0000 0.0000 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 ( 10055 PWs) bands (ev): -45.5396 -45.5396 -45.5396 -45.5396 -43.2002 -43.2002 -43.2002 -43.2002 -23.0658 -23.0658 -23.0658 -23.0658 -21.0065 -21.0065 -21.0065 -21.0065 -20.9155 -20.9155 -20.9155 -20.9155 -15.2487 -15.2487 -15.2486 -15.2486 -15.0795 -15.0795 -15.0795 -15.0795 -15.0576 -15.0576 -15.0575 -15.0575 -4.4815 -4.4815 -4.4168 -4.4168 -3.8405 -3.8405 -3.7540 -3.7540 3.7939 3.7939 4.3173 4.3173 5.4975 5.4975 5.9136 5.9136 5.9288 5.9288 6.2572 6.2572 7.1428 7.1428 7.3654 7.3654 7.4243 7.4243 7.4891 7.4891 7.5535 7.5535 7.6696 7.6696 8.8710 8.8710 9.1826 9.1826 10.3751 10.3751 11.1794 11.1794 11.4405 11.4405 11.5921 11.5921 11.6361 11.6361 11.7796 11.7796 12.4882 12.4882 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 0.0000 0.0000 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 0.0754 ( 10085 PWs) bands (ev): -45.5396 -45.5396 -45.5396 -45.5396 -43.2002 -43.2002 -43.2002 -43.2002 -23.0658 -23.0658 -23.0658 -23.0658 -21.0065 -21.0065 -21.0065 -21.0065 -20.9155 -20.9155 -20.9155 -20.9155 -15.2487 -15.2487 -15.2486 -15.2486 -15.0795 -15.0795 -15.0795 -15.0795 -15.0577 -15.0577 -15.0575 -15.0575 -4.4668 -4.4668 -4.4346 -4.4346 -3.8173 -3.8173 -3.7742 -3.7742 3.8929 3.8929 4.1417 4.1417 5.7235 5.7235 5.9063 5.9063 5.9385 5.9385 6.1242 6.1242 7.1926 7.1926 7.3203 7.3203 7.4253 7.4253 7.4492 7.4492 7.5617 7.5617 7.5983 7.5983 8.9956 8.9956 9.1381 9.1381 10.5368 10.5368 10.9084 10.9084 11.5814 11.5814 11.6145 11.6145 11.6266 11.6266 11.7364 11.7364 12.5071 12.5073 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 0.0000 0.0000 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 ( 10051 PWs) bands (ev): -45.5332 -45.5332 -45.5332 -45.5332 -43.1991 -43.1991 -43.1991 -43.1991 -23.0874 -23.0874 -23.0874 -23.0874 -21.0325 -21.0325 -21.0325 -21.0325 -20.9447 -20.9447 -20.9447 -20.9447 -15.2570 -15.2570 -15.2569 -15.2569 -15.0913 -15.0913 -15.0912 -15.0912 -15.0565 -15.0565 -15.0563 -15.0563 -4.0585 -4.0585 -4.0109 -4.0109 -3.6137 -3.6137 -3.5554 -3.5554 4.1667 4.1667 4.5299 4.5299 5.0567 5.0567 5.1211 5.1211 5.1339 5.1339 5.4751 5.4751 6.6365 6.6365 6.9352 6.9352 6.9583 6.9583 7.1873 7.1873 7.7627 7.7627 7.7985 7.7985 8.6632 8.6632 8.8078 8.8078 10.5224 10.5224 11.3018 11.3018 11.5608 11.5608 11.5847 11.5847 11.6028 11.6028 12.1945 12.1945 12.8338 12.8338 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 0.0000 0.0000 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 0.0754 ( 10059 PWs) bands (ev): -45.5332 -45.5332 -45.5332 -45.5332 -43.1991 -43.1991 -43.1991 -43.1991 -23.0874 -23.0874 -23.0874 -23.0874 -21.0325 -21.0325 -21.0325 -21.0325 -20.9447 -20.9447 -20.9447 -20.9447 -15.2570 -15.2570 -15.2570 -15.2570 -15.0913 -15.0913 -15.0913 -15.0913 -15.0565 -15.0565 -15.0564 -15.0564 -4.0477 -4.0477 -4.0240 -4.0240 -3.5979 -3.5979 -3.5689 -3.5689 4.2383 4.2383 4.4134 4.4134 5.0458 5.0458 5.0633 5.0633 5.2945 5.2945 5.4310 5.4310 6.7495 6.7495 6.9235 6.9235 6.9608 6.9608 7.0503 7.0503 7.7698 7.7698 7.7867 7.7867 8.7142 8.7142 8.7832 8.7832 10.6702 10.6702 11.0138 11.0138 11.5734 11.5734 11.5907 11.5907 11.8353 11.8353 12.0950 12.0950 12.8588 12.8588 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 0.0000 0.0000 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 ( 10047 PWs) bands (ev): -45.5280 -45.5280 -45.5280 -45.5280 -43.1982 -43.1982 -43.1982 -43.1982 -23.1057 -23.1057 -23.1057 -23.1057 -21.0646 -21.0646 -21.0646 -21.0646 -20.9557 -20.9557 -20.9557 -20.9557 -15.2645 -15.2645 -15.2644 -15.2644 -15.1002 -15.1002 -15.1001 -15.1001 -15.0554 -15.0554 -15.0553 -15.0553 -3.6658 -3.6658 -3.6407 -3.6407 -3.4072 -3.4072 -3.3789 -3.3789 3.9225 3.9225 3.9876 3.9876 4.6081 4.6081 4.8107 4.8107 4.9755 4.9755 5.1098 5.1098 6.4858 6.4858 6.6346 6.6346 6.6462 6.6462 6.9834 6.9834 7.8877 7.8877 7.9234 7.9234 8.5763 8.5763 8.7433 8.7433 11.1684 11.1684 11.6149 11.6149 11.7438 11.7438 11.7603 11.7603 11.8694 11.8694 12.4982 12.4982 13.0077 13.0077 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 0.0000 0.0000 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 0.0754 ( 10046 PWs) bands (ev): -45.5280 -45.5280 -45.5280 -45.5280 -43.1982 -43.1982 -43.1982 -43.1982 -23.1057 -23.1057 -23.1057 -23.1057 -21.0646 -21.0646 -21.0646 -21.0646 -20.9557 -20.9557 -20.9557 -20.9557 -15.2645 -15.2645 -15.2644 -15.2644 -15.1002 -15.1002 -15.1002 -15.1002 -15.0553 -15.0553 -15.0553 -15.0553 -3.6600 -3.6600 -3.6475 -3.6475 -3.3996 -3.3996 -3.3855 -3.3855 3.9397 3.9397 3.9724 3.9724 4.6409 4.6409 4.7334 4.7334 5.0302 5.0302 5.0895 5.0895 6.5862 6.5862 6.6338 6.6338 6.6608 6.6608 6.8569 6.8569 7.8958 7.8958 7.9133 7.9133 8.6294 8.6294 8.7109 8.7109 11.2408 11.2408 11.4297 11.4297 11.7459 11.7459 11.7543 11.7543 12.1099 12.1099 12.3887 12.3887 13.0383 13.0384 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 0.0000 0.0000 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 ( 10034 PWs) bands (ev): -45.5260 -45.5260 -45.5260 -45.5260 -43.1978 -43.1978 -43.1978 -43.1978 -23.1128 -23.1128 -23.1128 -23.1128 -21.0784 -21.0784 -21.0784 -21.0784 -20.9580 -20.9580 -20.9580 -20.9580 -15.2675 -15.2675 -15.2674 -15.2674 -15.1034 -15.1034 -15.1034 -15.1034 -15.0549 -15.0549 -15.0548 -15.0548 -3.4933 -3.4933 -3.4918 -3.4918 -3.3164 -3.3164 -3.3122 -3.3122 3.6932 3.6932 3.6964 3.6964 4.3842 4.3842 4.5656 4.5656 5.0914 5.0914 5.1001 5.1001 6.4671 6.4671 6.5332 6.5332 6.5375 6.5375 6.9211 6.9211 7.9221 7.9221 7.9588 7.9588 8.6499 8.6499 8.8116 8.8116 11.7319 11.7319 11.8179 11.8179 11.8224 11.8224 11.8905 11.8905 11.8934 11.8934 12.5516 12.5516 12.9570 12.9570 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 0.0000 0.0000 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 0.0754 ( 10022 PWs) bands (ev): -45.5260 -45.5260 -45.5260 -45.5260 -43.1978 -43.1978 -43.1978 -43.1978 -23.1128 -23.1128 -23.1128 -23.1128 -21.0784 -21.0784 -21.0784 -21.0784 -20.9580 -20.9580 -20.9580 -20.9580 -15.2675 -15.2675 -15.2674 -15.2674 -15.1034 -15.1034 -15.1034 -15.1034 -15.0549 -15.0549 -15.0548 -15.0548 -3.4929 -3.4929 -3.4922 -3.4922 -3.3154 -3.3154 -3.3132 -3.3132 3.6946 3.6946 3.6962 3.6962 4.4218 4.4218 4.5111 4.5111 5.0994 5.0994 5.1025 5.1025 6.5155 6.5155 6.5295 6.5295 6.5964 6.5964 6.8059 6.8059 7.9306 7.9306 7.9487 7.9487 8.6999 8.6999 8.7794 8.7794 11.6727 11.6727 11.6959 11.6959 11.8683 11.8683 11.8756 11.8756 12.1452 12.1452 12.4293 12.4293 13.0877 13.0878 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 0.0000 0.0000 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 ( 10073 PWs) bands (ev): -45.5412 -45.5412 -45.5412 -45.5412 -43.2005 -43.2005 -43.2005 -43.2005 -23.0614 -23.0614 -23.0597 -23.0597 -21.0027 -21.0027 -21.0015 -21.0015 -20.9075 -20.9075 -20.9039 -20.9039 -15.2468 -15.2468 -15.2466 -15.2466 -15.0764 -15.0764 -15.0763 -15.0763 -15.0580 -15.0580 -15.0578 -15.0578 -4.5795 -4.5795 -4.5113 -4.5113 -3.8934 -3.8934 -3.8005 -3.8005 3.6786 3.6786 4.2176 4.2176 5.5630 5.5630 6.2000 6.2000 6.2070 6.2070 6.5026 6.5026 7.1501 7.1501 7.3197 7.3197 7.4233 7.4233 7.4554 7.4554 7.6516 7.6516 7.9587 7.9587 8.8813 8.8813 9.3081 9.3081 10.4913 10.4913 11.2008 11.2008 11.3833 11.3833 11.5659 11.5659 11.6202 11.6202 11.7243 11.7243 12.3872 12.3873 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 0.0000 0.0000 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 0.0754 ( 10078 PWs) bands (ev): -45.5412 -45.5412 -45.5412 -45.5412 -43.2005 -43.2005 -43.2005 -43.2005 -23.0614 -23.0614 -23.0597 -23.0597 -21.0027 -21.0027 -21.0015 -21.0015 -20.9075 -20.9075 -20.9039 -20.9039 -15.2468 -15.2468 -15.2467 -15.2467 -15.0764 -15.0764 -15.0764 -15.0764 -15.0580 -15.0580 -15.0578 -15.0578 -4.5640 -4.5640 -4.5300 -4.5300 -3.8685 -3.8685 -3.8222 -3.8222 3.7815 3.7815 4.0387 4.0387 5.8272 5.8272 6.1722 6.1722 6.2155 6.2155 6.3289 6.3289 7.1431 7.1431 7.3140 7.3140 7.4244 7.4244 7.4538 7.4538 7.6559 7.6559 7.8720 7.8720 9.0549 9.0549 9.2489 9.2489 10.6348 10.6348 10.9707 10.9707 11.4667 11.4667 11.5345 11.5345 11.6470 11.6470 11.7106 11.7106 12.4206 12.4206 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 0.0000 0.0000 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 ( 10074 PWs) bands (ev): -45.5354 -45.5354 -45.5354 -45.5354 -43.1995 -43.1995 -43.1995 -43.1995 -23.0819 -23.0819 -23.0775 -23.0775 -21.0192 -21.0192 -21.0181 -21.0181 -20.9437 -20.9437 -20.9364 -20.9364 -15.2539 -15.2539 -15.2538 -15.2538 -15.0872 -15.0872 -15.0871 -15.0871 -15.0573 -15.0573 -15.0571 -15.0571 -4.2124 -4.2124 -4.1574 -4.1574 -3.6950 -3.6950 -3.6260 -3.6260 4.0877 4.0877 4.5582 4.5582 5.3406 5.3406 5.4042 5.4042 5.4173 5.4173 5.8683 5.8683 6.4554 6.4554 6.6541 6.6541 7.3188 7.3188 7.4394 7.4394 7.5088 7.5088 7.7016 7.7016 8.8823 8.8823 8.9940 8.9940 10.2272 10.2272 11.1478 11.1478 11.2508 11.2508 11.5946 11.5946 11.7498 11.7498 11.8016 11.8016 12.7647 12.7648 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 0.0000 0.0000 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 0.0754 ( 10080 PWs) bands (ev): -45.5354 -45.5354 -45.5354 -45.5354 -43.1995 -43.1995 -43.1995 -43.1995 -23.0819 -23.0819 -23.0775 -23.0775 -21.0192 -21.0192 -21.0181 -21.0181 -20.9437 -20.9437 -20.9364 -20.9364 -15.2539 -15.2539 -15.2538 -15.2538 -15.0872 -15.0872 -15.0871 -15.0871 -15.0572 -15.0572 -15.0571 -15.0571 -4.2002 -4.2002 -4.1722 -4.1722 -3.6764 -3.6764 -3.6420 -3.6420 4.1746 4.1746 4.3964 4.3964 5.3681 5.3681 5.3925 5.3925 5.5759 5.5759 5.7953 5.7953 6.4809 6.4809 6.6126 6.6126 7.3475 7.3475 7.4193 7.4193 7.5222 7.5222 7.6271 7.6271 8.9155 8.9155 8.9841 8.9841 10.4123 10.4123 10.8150 10.8150 11.4436 11.4436 11.5619 11.5619 11.7575 11.7575 11.8007 11.8007 12.7983 12.7985 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 0.0000 0.0000 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 ( 10046 PWs) bands (ev): -45.5296 -45.5296 -45.5296 -45.5296 -43.1985 -43.1985 -43.1985 -43.1985 -23.1032 -23.1032 -23.0960 -23.0960 -21.0500 -21.0500 -21.0459 -21.0459 -20.9629 -20.9629 -20.9568 -20.9568 -15.2616 -15.2616 -15.2616 -15.2616 -15.0974 -15.0974 -15.0974 -15.0974 -15.0562 -15.0562 -15.0562 -15.0562 -3.7985 -3.7985 -3.7615 -3.7615 -3.4739 -3.4739 -3.4335 -3.4335 4.1876 4.1876 4.3538 4.3538 4.8784 4.8784 4.9710 4.9710 5.0731 5.0731 5.1441 5.1441 6.1677 6.1677 6.4030 6.4030 6.9565 6.9565 7.2105 7.2105 7.3876 7.3876 7.4560 7.4560 8.7980 8.7980 8.9286 8.9286 10.6398 10.6398 11.4078 11.4078 11.4857 11.4857 11.8358 11.8358 11.9277 11.9277 12.2056 12.2056 12.9183 12.9183 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 0.0000 0.0000 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 0.0754 ( 10051 PWs) bands (ev): -45.5296 -45.5296 -45.5296 -45.5296 -43.1985 -43.1985 -43.1985 -43.1985 -23.1032 -23.1032 -23.0960 -23.0960 -21.0500 -21.0500 -21.0459 -21.0459 -20.9629 -20.9629 -20.9568 -20.9568 -15.2617 -15.2617 -15.2616 -15.2616 -15.0974 -15.0974 -15.0974 -15.0974 -15.0562 -15.0562 -15.0562 -15.0562 -3.7914 -3.7914 -3.7702 -3.7702 -3.4630 -3.4630 -3.4428 -3.4428 4.2274 4.2274 4.3110 4.3110 4.8779 4.8779 4.9276 4.9276 5.1082 5.1082 5.1491 5.1491 6.2363 6.2363 6.3551 6.3551 6.9995 6.9995 7.1441 7.1441 7.3982 7.3982 7.4358 7.4358 8.8248 8.8248 8.9164 8.9164 10.7677 10.7677 11.0816 11.0816 11.7299 11.7299 11.8236 11.8236 11.9806 11.9806 12.1363 12.1363 12.9179 12.9187 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 0.0000 0.0000 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 ( 10035 PWs) bands (ev): -45.5261 -45.5261 -45.5260 -45.5260 -43.1978 -43.1978 -43.1978 -43.1978 -23.1168 -23.1168 -23.1077 -23.1077 -21.0753 -21.0753 -21.0669 -21.0669 -20.9684 -20.9684 -20.9642 -20.9642 -15.2668 -15.2668 -15.2667 -15.2667 -15.1035 -15.1035 -15.1034 -15.1034 -15.0555 -15.0555 -15.0555 -15.0555 -3.5092 -3.5092 -3.4888 -3.4888 -3.3200 -3.3200 -3.3064 -3.3064 3.8602 3.8602 3.8943 3.8943 4.4642 4.4642 4.6283 4.6283 5.0822 5.0822 5.1498 5.1498 6.2299 6.2299 6.3347 6.3347 6.6626 6.6626 6.9587 6.9587 7.2995 7.2995 7.3770 7.3770 8.8920 8.8920 9.0690 9.0690 11.3529 11.3529 11.7573 11.7573 11.8621 11.8621 11.9571 11.9571 12.0874 12.0874 12.5346 12.5346 12.5717 12.5717 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 0.0000 0.0000 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 0.0754 ( 10014 PWs) bands (ev): -45.5260 -45.5260 -45.5260 -45.5260 -43.1978 -43.1978 -43.1978 -43.1978 -23.1167 -23.1167 -23.1077 -23.1077 -21.0753 -21.0753 -21.0669 -21.0669 -20.9684 -20.9684 -20.9642 -20.9642 -15.2668 -15.2668 -15.2667 -15.2667 -15.1035 -15.1035 -15.1034 -15.1034 -15.0555 -15.0555 -15.0555 -15.0555 -3.5079 -3.5079 -3.4904 -3.4904 -3.3164 -3.3164 -3.3096 -3.3096 3.8667 3.8667 3.8893 3.8893 4.4928 4.4928 4.5841 4.5841 5.1030 5.1030 5.1377 5.1377 6.2660 6.2660 6.3191 6.3191 6.7189 6.7189 6.8769 6.8769 7.3124 7.3124 7.3607 7.3607 8.9322 8.9322 9.0430 9.0430 11.4182 11.4182 11.5877 11.5877 11.9198 11.9198 11.9932 11.9932 12.1935 12.1935 12.4590 12.4590 12.5965 12.5965 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 0.0000 0.0000 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 ( 10065 PWs) bands (ev): -45.5303 -45.5303 -45.5302 -45.5302 -43.1986 -43.1986 -43.1986 -43.1986 -23.1021 -23.1021 -23.0921 -23.0921 -21.0393 -21.0393 -21.0348 -21.0348 -20.9712 -20.9712 -20.9616 -20.9616 -15.2604 -15.2604 -15.2604 -15.2604 -15.0963 -15.0963 -15.0962 -15.0962 -15.0569 -15.0569 -15.0568 -15.0568 -3.8496 -3.8496 -3.8076 -3.8076 -3.4986 -3.4986 -3.4534 -3.4534 4.3202 4.3202 4.6012 4.6012 5.0386 5.0386 5.0993 5.0993 5.1802 5.1802 5.3238 5.3238 5.8807 5.8807 6.1148 6.1148 6.9246 6.9246 6.9834 6.9834 7.1890 7.1890 7.4644 7.4644 8.9542 8.9542 9.0505 9.0505 10.3213 10.3213 11.2592 11.2592 11.3185 11.3185 11.8696 11.8696 11.9118 11.9118 11.9715 11.9715 12.9594 12.9594 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 0.0000 0.0000 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 0.0754 ( 10053 PWs) bands (ev): -45.5303 -45.5303 -45.5302 -45.5302 -43.1986 -43.1986 -43.1986 -43.1986 -23.1021 -23.1021 -23.0921 -23.0921 -21.0393 -21.0393 -21.0348 -21.0348 -20.9712 -20.9712 -20.9616 -20.9616 -15.2604 -15.2604 -15.2603 -15.2603 -15.0963 -15.0963 -15.0962 -15.0962 -15.0569 -15.0569 -15.0569 -15.0569 -3.8422 -3.8422 -3.8168 -3.8168 -3.4863 -3.4863 -3.4639 -3.4639 4.3783 4.3783 4.5175 4.5175 5.0194 5.0194 5.0632 5.0632 5.2572 5.2572 5.3357 5.3357 5.9348 5.9348 6.0562 6.0562 6.9277 6.9277 6.9751 6.9751 7.2356 7.2356 7.4047 7.4047 8.9563 8.9563 9.0481 9.0481 10.4877 10.4877 10.8755 10.8755 11.6011 11.6011 11.7879 11.7879 11.9524 11.9524 11.9749 11.9749 12.9650 12.9651 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 0.0000 0.0000 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 ( 10037 PWs) bands (ev): -45.5261 -45.5261 -45.5260 -45.5260 -43.1978 -43.1978 -43.1978 -43.1978 -23.1186 -23.1186 -23.1040 -23.1040 -21.0635 -21.0635 -21.0482 -21.0482 -20.9857 -20.9857 -20.9806 -20.9806 -15.2657 -15.2657 -15.2656 -15.2656 -15.1035 -15.1035 -15.1035 -15.1035 -15.0566 -15.0566 -15.0565 -15.0565 -3.5257 -3.5257 -3.4929 -3.4929 -3.3220 -3.3220 -3.3007 -3.3007 4.2116 4.2116 4.3165 4.3165 4.6312 4.6312 4.7638 4.7638 5.1228 5.1228 5.2337 5.2337 5.8466 5.8466 6.0636 6.0636 6.4090 6.4090 6.4593 6.4593 6.8513 6.8513 7.0749 7.0749 9.1441 9.1441 9.2602 9.2602 10.8978 10.8978 11.5288 11.5288 11.5853 11.5853 11.9237 11.9237 12.0711 12.0711 12.2141 12.2141 12.9506 12.9506 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 0.0000 0.0000 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 0.0754 ( 10031 PWs) bands (ev): -45.5261 -45.5261 -45.5260 -45.5260 -43.1978 -43.1978 -43.1978 -43.1978 -23.1186 -23.1186 -23.1040 -23.1040 -21.0635 -21.0635 -21.0482 -21.0482 -20.9857 -20.9857 -20.9806 -20.9806 -15.2656 -15.2656 -15.2656 -15.2656 -15.1035 -15.1035 -15.1035 -15.1035 -15.0566 -15.0566 -15.0565 -15.0565 -3.5238 -3.5238 -3.4956 -3.4956 -3.3163 -3.3163 -3.3056 -3.3056 4.2345 4.2345 4.2915 4.2915 4.6363 4.6363 4.7513 4.7513 5.1510 5.1510 5.2067 5.2067 5.8951 5.8951 6.0248 6.0248 6.4159 6.4159 6.4447 6.4447 6.9013 6.9013 7.0255 7.0255 9.1555 9.1555 9.2571 9.2571 10.9900 10.9900 11.2425 11.2425 11.8074 11.8074 11.9073 11.9073 12.1097 12.1097 12.1965 12.1965 12.9072 12.9073 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 0.0000 0.0000 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 ( 10012 PWs) bands (ev): -45.5244 -45.5244 -45.5244 -45.5244 -43.1976 -43.1976 -43.1976 -43.1976 -23.1250 -23.1250 -23.1086 -23.1086 -21.0742 -21.0742 -21.0537 -21.0537 -20.9897 -20.9897 -20.9874 -20.9874 -15.2677 -15.2677 -15.2676 -15.2676 -15.1063 -15.1063 -15.1063 -15.1063 -15.0565 -15.0565 -15.0563 -15.0563 -3.3935 -3.3935 -3.3625 -3.3625 -3.2465 -3.2465 -3.2418 -3.2418 4.1274 4.1274 4.1867 4.1867 4.4139 4.4139 4.5460 4.5460 5.1682 5.1682 5.2324 5.2324 5.9658 5.9658 6.1112 6.1112 6.1995 6.1995 6.2977 6.2977 6.6446 6.6446 6.8639 6.8639 9.2971 9.2971 9.4484 9.4484 11.4384 11.4384 11.5476 11.5476 11.7733 11.7733 11.8363 11.8363 11.9162 11.9162 12.4335 12.4335 12.8674 12.8674 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 0.0000 0.0000 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 0.0754 ( 10017 PWs) bands (ev): -45.5245 -45.5245 -45.5244 -45.5244 -43.1976 -43.1976 -43.1976 -43.1976 -23.1250 -23.1250 -23.1086 -23.1086 -21.0742 -21.0742 -21.0537 -21.0537 -20.9897 -20.9897 -20.9874 -20.9874 -15.2677 -15.2677 -15.2676 -15.2676 -15.1063 -15.1063 -15.1063 -15.1063 -15.0565 -15.0565 -15.0563 -15.0563 -3.3935 -3.3935 -3.3626 -3.3626 -3.2454 -3.2454 -3.2428 -3.2428 4.1318 4.1318 4.1836 4.1836 4.4202 4.4202 4.5347 4.5347 5.1787 5.1787 5.2219 5.2219 5.9812 5.9812 6.1012 6.1012 6.2193 6.2193 6.2695 6.2695 6.6999 6.6999 6.8110 6.8110 9.3202 9.3202 9.4342 9.4342 11.4476 11.4476 11.4947 11.4947 11.7330 11.7330 11.7791 11.7791 12.1454 12.1454 12.4330 12.4330 12.7782 12.7782 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 0.0000 0.0000 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 ( 10028 PWs) bands (ev): -45.5239 -45.5239 -45.5238 -45.5238 -43.1975 -43.1975 -43.1975 -43.1975 -23.1280 -23.1280 -23.1088 -23.1088 -21.0700 -21.0700 -21.0378 -21.0378 -21.0075 -21.0075 -21.0020 -21.0020 -15.2678 -15.2678 -15.2677 -15.2677 -15.1075 -15.1075 -15.1075 -15.1075 -15.0570 -15.0570 -15.0568 -15.0568 -3.3516 -3.3516 -3.3147 -3.3147 -3.2199 -3.2199 -3.2134 -3.2134 4.3911 4.3911 4.4492 4.4492 4.5362 4.5362 4.5840 4.5840 5.1966 5.1966 5.3270 5.3270 5.5320 5.5320 5.6148 5.6148 5.8311 5.8311 6.0699 6.0699 6.6256 6.6256 6.7343 6.7343 9.5339 9.5339 9.6510 9.6510 11.2276 11.2276 11.3277 11.3277 11.5458 11.5458 11.6158 11.6158 12.0490 12.0490 12.4882 12.4882 13.3063 13.3067 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 0.0000 0.0000 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 0.0754 ( 10017 PWs) bands (ev): -45.5238 -45.5238 -45.5238 -45.5238 -43.1975 -43.1975 -43.1974 -43.1974 -23.1280 -23.1280 -23.1088 -23.1088 -21.0700 -21.0700 -21.0378 -21.0378 -21.0075 -21.0075 -21.0020 -21.0020 -15.2678 -15.2678 -15.2677 -15.2677 -15.1075 -15.1075 -15.1075 -15.1075 -15.0569 -15.0569 -15.0568 -15.0568 -3.3515 -3.3515 -3.3149 -3.3149 -3.2183 -3.2183 -3.2149 -3.2149 4.3883 4.3883 4.4656 4.4656 4.5281 4.5281 4.5730 4.5730 5.2298 5.2298 5.3057 5.3057 5.5334 5.5334 5.5932 5.5932 5.8613 5.8613 6.0434 6.0434 6.6580 6.6580 6.7124 6.7124 9.5385 9.5385 9.6545 9.6545 11.2257 11.2257 11.2770 11.2770 11.5273 11.5273 11.5533 11.5533 12.2690 12.2690 12.5398 12.5398 13.0642 13.0642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9398 ev ! total energy = -514.64503893 Ry Harris-Foulkes estimate = -514.64503893 Ry estimated scf accuracy < 9.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -240.41414844 Ry hartree contribution = 146.12022843 Ry xc contribution = -92.97261383 Ry ewald contribution = -327.37850508 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaNbSe2.save init_run : 3.07s CPU 3.18s WALL ( 1 calls) electrons : 82.82s CPU 83.77s WALL ( 1 calls) Called by init_run: wfcinit : 2.74s CPU 2.80s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 71.41s CPU 72.20s WALL ( 10 calls) sum_band : 10.70s CPU 10.82s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.61s CPU 0.64s WALL ( 10 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.26s WALL ( 588 calls) cegterg : 68.89s CPU 69.50s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.85s WALL ( 280 calls) addusdens : 0.53s CPU 0.54s WALL ( 10 calls) Called by *egterg: h_psi : 45.73s CPU 46.39s WALL ( 1194 calls) s_psi : 2.52s CPU 2.52s WALL ( 1194 calls) g_psi : 0.12s CPU 0.13s WALL ( 886 calls) cdiaghg : 12.20s CPU 12.30s WALL ( 1138 calls) cegterg:over : 3.38s CPU 3.29s WALL ( 886 calls) cegterg:upda : 2.90s CPU 2.91s WALL ( 886 calls) cegterg:last : 1.06s CPU 1.05s WALL ( 280 calls) cdiaghg:chol : 0.75s CPU 0.72s WALL ( 1138 calls) cdiaghg:inve : 0.44s CPU 0.50s WALL ( 1138 calls) cdiaghg:para : 0.83s CPU 0.90s WALL ( 2276 calls) Called by h_psi: h_psi:vloc : 40.42s CPU 40.96s WALL ( 1194 calls) h_psi:vnl : 5.12s CPU 5.22s WALL ( 1194 calls) add_vuspsi : 2.40s CPU 2.45s WALL ( 1194 calls) General routines calbec : 3.70s CPU 3.76s WALL ( 1474 calls) fft : 0.12s CPU 0.12s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 45.21s CPU 45.87s WALL ( 290972 calls) interpolate : 0.04s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 15.92s CPU 16.31s WALL ( 291356 calls) PWSCF : 1m30.83s CPU 1m34.48s WALL This run was terminated on: 20:55:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=