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 25 20 5 2629 1956 291 Max 26 21 6 2644 1999 314 Sum 913 745 211 94897 71279 11015 bravais-lattice index = 14 lattice parameter (alat) = 6.3608 a.u. unit-cell volume = 961.4395 (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)= 6.360818 celldm(2)= 1.000000 celldm(3)= 4.313725 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 4.313725 ) 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 0.231818 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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. # 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 S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 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 ) ( 2.1568627 ) 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 ) ( 2.1568627 ) 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 ) ( 2.1568627 ) 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 ) ( 2.1568627 ) 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 ) ( 2.1568627 ) 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 ) ( 2.1568627 ) 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 ) ( 2.1568627 ) 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 ) ( 2.1568627 ) 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 ) ( 2.1568627 ) 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 ) ( 2.1568627 ) 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 ) ( 2.1568627 ) 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 ) ( 2.1568627 ) 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 0.0772727), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0772727), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0772727), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0772727), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0772727), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0772727), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0772727), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0772727), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0772727), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0772727), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0772727), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0772727), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0772727), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0772727), 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: 94897 G-vectors FFT dimensions: ( 40, 40, 160) Smooth grid: 71279 G-vectors FFT dimensions: ( 36, 36, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 526, 82) NL pseudopotentials 0.93 Mb ( 263, 232) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2635) G-vector shells 0.01 Mb ( 1219) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.63 Mb ( 526, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.58 Mb ( 232, 2, 82) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 67.98464, renormalised to 68.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 52.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.0 secs total energy = -515.10642902 Ry Harris-Foulkes estimate = -515.32055028 Ry estimated scf accuracy < 0.31767482 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 3.5 total cpu time spent up to now is 27.9 secs total energy = -515.13526799 Ry Harris-Foulkes estimate = -515.29758531 Ry estimated scf accuracy < 0.31949185 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 3.6 total cpu time spent up to now is 36.2 secs total energy = -515.19511146 Ry Harris-Foulkes estimate = -515.25780125 Ry estimated scf accuracy < 0.20333542 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 2.5 total cpu time spent up to now is 43.0 secs total energy = -515.22543852 Ry Harris-Foulkes estimate = -515.22581252 Ry estimated scf accuracy < 0.00211175 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 7.6 total cpu time spent up to now is 55.2 secs total energy = -515.22615212 Ry Harris-Foulkes estimate = -515.22624036 Ry estimated scf accuracy < 0.00036631 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-07, avg # of iterations = 3.7 total cpu time spent up to now is 62.4 secs total energy = -515.22618972 Ry Harris-Foulkes estimate = -515.22619132 Ry estimated scf accuracy < 0.00000956 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 4.0 total cpu time spent up to now is 70.8 secs total energy = -515.22619314 Ry Harris-Foulkes estimate = -515.22619326 Ry estimated scf accuracy < 0.00000075 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.6 total cpu time spent up to now is 77.8 secs total energy = -515.22619325 Ry Harris-Foulkes estimate = -515.22619325 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-11, avg # of iterations = 3.7 total cpu time spent up to now is 86.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8885 PWs) bands (ev): -45.1233 -45.1233 -45.1233 -45.1233 -42.5250 -42.5250 -42.5250 -42.5250 -22.6026 -22.6026 -22.6026 -22.6026 -20.5635 -20.5635 -20.5634 -20.5634 -20.4077 -20.4077 -20.4077 -20.4077 -14.5611 -14.5611 -14.5609 -14.5609 -14.3858 -14.3858 -14.3858 -14.3858 -14.3793 -14.3793 -14.3788 -14.3788 -4.4619 -4.4619 -4.3683 -4.3683 -3.4114 -3.4114 -3.2660 -3.2660 3.4390 3.4390 4.0086 4.0086 6.0851 6.0851 7.0766 7.0766 7.0840 7.0840 7.0874 7.0874 7.0889 7.0889 7.4440 7.4440 7.8909 7.8909 7.9088 7.9088 7.9589 7.9589 7.9769 7.9769 9.2559 9.2559 10.2460 10.2460 12.1341 12.1341 12.1497 12.1497 12.1842 12.1842 12.2035 12.2035 12.2184 12.2184 12.2398 12.2398 12.2738 12.2738 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 0.0773 ( 8898 PWs) bands (ev): -45.1233 -45.1233 -45.1233 -45.1233 -42.5250 -42.5250 -42.5250 -42.5250 -22.6026 -22.6026 -22.6026 -22.6026 -20.5635 -20.5635 -20.5634 -20.5634 -20.4077 -20.4077 -20.4077 -20.4077 -14.5610 -14.5610 -14.5609 -14.5609 -14.3859 -14.3859 -14.3858 -14.3858 -14.3792 -14.3792 -14.3789 -14.3789 -4.4405 -4.4405 -4.3939 -4.3939 -3.3730 -3.3730 -3.3005 -3.3005 3.5550 3.5550 3.8319 3.8319 6.4008 6.4008 7.0235 7.0235 7.0793 7.0793 7.0847 7.0847 7.0875 7.0875 7.1144 7.1144 7.8955 7.8955 7.9044 7.9044 7.9634 7.9634 7.9724 7.9724 9.5874 9.5874 10.0585 10.0585 12.1425 12.1425 12.1589 12.1589 12.1645 12.1645 12.1827 12.1827 12.2394 12.2394 12.2603 12.2603 12.2640 12.2640 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 ( 8937 PWs) bands (ev): -45.1203 -45.1203 -45.1203 -45.1203 -42.5245 -42.5245 -42.5245 -42.5245 -22.6114 -22.6114 -22.6114 -22.6114 -20.5674 -20.5674 -20.5673 -20.5673 -20.4296 -20.4296 -20.4296 -20.4296 -14.5641 -14.5641 -14.5639 -14.5639 -14.3912 -14.3912 -14.3911 -14.3911 -14.3793 -14.3793 -14.3788 -14.3788 -4.3422 -4.3422 -4.2527 -4.2527 -3.3596 -3.3596 -3.2245 -3.2245 3.5838 3.5838 4.1415 4.1415 6.0011 6.0011 6.7174 6.7174 6.7296 6.7296 7.0466 7.0466 7.1743 7.1743 7.1889 7.1889 7.7225 7.7225 7.7253 7.7253 7.7950 7.7950 7.9889 7.9889 9.3315 9.3315 10.0741 10.0741 11.6248 11.6248 11.9827 11.9827 12.0721 12.0721 12.1313 12.1313 12.1397 12.1397 12.1804 12.1804 12.4165 12.4165 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 0.0773 ( 8932 PWs) bands (ev): -45.1203 -45.1203 -45.1203 -45.1203 -42.5245 -42.5245 -42.5245 -42.5245 -22.6114 -22.6114 -22.6114 -22.6114 -20.5674 -20.5674 -20.5673 -20.5673 -20.4297 -20.4297 -20.4296 -20.4296 -14.5640 -14.5640 -14.5639 -14.5639 -14.3912 -14.3912 -14.3911 -14.3911 -14.3792 -14.3792 -14.3789 -14.3789 -4.3218 -4.3218 -4.2773 -4.2773 -3.3239 -3.3239 -3.2565 -3.2565 3.6961 3.6961 3.9664 3.9664 6.2855 6.2855 6.7198 6.7198 6.7233 6.7233 6.8103 6.8103 7.1773 7.1773 7.1839 7.1839 7.7240 7.7240 7.7253 7.7253 7.8080 7.8080 7.8818 7.8818 9.5940 9.5940 9.9462 9.9462 11.6961 11.6961 11.8686 11.8686 12.1008 12.1008 12.1232 12.1232 12.1492 12.1492 12.1678 12.1678 12.4317 12.4317 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 ( 8930 PWs) bands (ev): -45.1124 -45.1124 -45.1124 -45.1124 -42.5231 -42.5231 -42.5231 -42.5231 -22.6352 -22.6352 -22.6352 -22.6352 -20.5844 -20.5844 -20.5843 -20.5843 -20.4782 -20.4782 -20.4782 -20.4782 -14.5725 -14.5725 -14.5724 -14.5724 -14.4047 -14.4047 -14.4047 -14.4047 -14.3782 -14.3782 -14.3778 -14.3778 -4.0130 -4.0130 -3.9363 -3.9363 -3.2179 -3.2179 -3.1108 -3.1108 3.9471 3.9471 4.4568 4.4568 5.7421 5.7421 5.9373 5.9373 5.9616 5.9616 6.3604 6.3604 7.2845 7.2845 7.2934 7.2934 7.3472 7.3472 7.4146 7.4146 7.4265 7.4265 7.7852 7.7852 9.3474 9.3474 9.6033 9.6033 11.0096 11.0096 11.8468 11.8468 12.0144 12.0144 12.0700 12.0700 12.0826 12.0826 12.3403 12.3403 12.9177 12.9178 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 0.0773 ( 8899 PWs) bands (ev): -45.1124 -45.1124 -45.1124 -45.1124 -42.5231 -42.5231 -42.5231 -42.5231 -22.6352 -22.6352 -22.6352 -22.6352 -20.5843 -20.5843 -20.5843 -20.5843 -20.4782 -20.4782 -20.4782 -20.4782 -14.5724 -14.5724 -14.5723 -14.5723 -14.4046 -14.4046 -14.4046 -14.4046 -14.3780 -14.3780 -14.3778 -14.3778 -3.9955 -3.9955 -3.9574 -3.9574 -3.1893 -3.1893 -3.1360 -3.1360 4.0468 4.0468 4.2917 4.2917 5.9123 5.9123 5.9455 5.9455 5.9831 5.9831 6.2499 6.2499 7.2873 7.2873 7.2927 7.2927 7.3914 7.3914 7.4145 7.4145 7.4489 7.4489 7.6347 7.6347 9.4430 9.4430 9.5630 9.5630 11.1798 11.1798 11.5652 11.5652 12.0331 12.0331 12.0562 12.0562 12.2159 12.2159 12.3131 12.3131 12.9349 12.9350 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 ( 8896 PWs) bands (ev): -45.1026 -45.1026 -45.1026 -45.1026 -42.5214 -42.5214 -42.5214 -42.5214 -22.6665 -22.6665 -22.6665 -22.6665 -20.6272 -20.6272 -20.6271 -20.6271 -20.5123 -20.5123 -20.5123 -20.5123 -14.5846 -14.5846 -14.5845 -14.5845 -14.4200 -14.4200 -14.4200 -14.4200 -14.3762 -14.3762 -14.3759 -14.3759 -3.5657 -3.5657 -3.5101 -3.5101 -3.0279 -3.0279 -2.9584 -2.9584 4.2425 4.2425 4.5767 4.5767 5.2805 5.2805 5.2986 5.2986 5.3435 5.3435 5.6324 5.6324 6.8494 6.8494 6.8601 6.8601 6.9637 6.9637 7.4544 7.4544 7.6625 7.6625 7.6849 7.6849 9.0444 9.0444 9.1736 9.1736 11.2526 11.2526 12.0573 12.0573 12.1168 12.1168 12.1401 12.1401 12.2930 12.2930 12.8061 12.8061 13.3558 13.3561 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 0.0773 ( 8887 PWs) bands (ev): -45.1026 -45.1026 -45.1026 -45.1026 -42.5214 -42.5214 -42.5214 -42.5214 -22.6665 -22.6665 -22.6665 -22.6665 -20.6272 -20.6272 -20.6272 -20.6272 -20.5123 -20.5123 -20.5123 -20.5123 -14.5845 -14.5845 -14.5845 -14.5845 -14.4201 -14.4201 -14.4200 -14.4200 -14.3760 -14.3760 -14.3760 -14.3760 -3.5531 -3.5531 -3.5254 -3.5254 -3.0092 -3.0092 -2.9746 -2.9746 4.3111 4.3111 4.4740 4.4740 5.2587 5.2587 5.2735 5.2735 5.4678 5.4678 5.5915 5.5915 6.8523 6.8523 6.8577 6.8577 7.0730 7.0730 7.3174 7.3174 7.6672 7.6672 7.6778 7.6778 9.0877 9.0877 9.1502 9.1502 11.4047 11.4047 11.7610 11.7610 12.1137 12.1137 12.1296 12.1296 12.5329 12.5329 12.7376 12.7376 13.3777 13.3777 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 ( 8898 PWs) bands (ev): -45.0947 -45.0947 -45.0947 -45.0947 -42.5200 -42.5200 -42.5200 -42.5200 -22.6933 -22.6933 -22.6933 -22.6933 -20.6755 -20.6755 -20.6754 -20.6754 -20.5230 -20.5230 -20.5230 -20.5230 -14.5958 -14.5958 -14.5957 -14.5957 -14.4314 -14.4314 -14.4314 -14.4314 -14.3743 -14.3743 -14.3740 -14.3740 -3.1561 -3.1561 -3.1274 -3.1274 -2.8574 -2.8574 -2.8253 -2.8253 4.0630 4.0630 4.1565 4.1565 4.8455 4.8455 5.0658 5.0658 5.1511 5.1511 5.2504 5.2504 6.5512 6.5512 6.5607 6.5607 6.7938 6.7938 7.2430 7.2430 7.8214 7.8214 7.8438 7.8438 8.9617 8.9617 9.1138 9.1138 11.9535 11.9535 12.3566 12.3566 12.3986 12.3986 12.4371 12.4371 12.6291 12.6291 13.1460 13.1460 13.5937 13.5937 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 0.0773 ( 8899 PWs) bands (ev): -45.0947 -45.0947 -45.0946 -45.0946 -42.5200 -42.5200 -42.5200 -42.5200 -22.6933 -22.6933 -22.6933 -22.6933 -20.6755 -20.6755 -20.6755 -20.6755 -20.5230 -20.5230 -20.5230 -20.5230 -14.5958 -14.5958 -14.5958 -14.5958 -14.4314 -14.4314 -14.4314 -14.4314 -14.3742 -14.3742 -14.3741 -14.3741 -3.1494 -3.1494 -3.1352 -3.1352 -2.8488 -2.8488 -2.8328 -2.8328 4.0865 4.0865 4.1333 4.1333 4.8785 4.8785 4.9734 4.9734 5.2097 5.2097 5.2458 5.2458 6.5536 6.5536 6.5583 6.5583 6.9005 6.9005 7.1238 7.1238 7.8269 7.8269 7.8380 7.8380 9.0087 9.0087 9.0835 9.0835 12.0322 12.0322 12.2260 12.2260 12.3891 12.3891 12.3956 12.3956 12.8269 12.8269 13.0542 13.0542 13.6200 13.6200 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 ( 8922 PWs) bands (ev): -45.0917 -45.0917 -45.0916 -45.0916 -42.5195 -42.5195 -42.5195 -42.5195 -22.7039 -22.7039 -22.7039 -22.7039 -20.6952 -20.6952 -20.6952 -20.6952 -20.5251 -20.5251 -20.5250 -20.5250 -14.6004 -14.6004 -14.6004 -14.6004 -14.4355 -14.4355 -14.4355 -14.4355 -14.3735 -14.3735 -14.3733 -14.3733 -2.9772 -2.9772 -2.9758 -2.9758 -2.7810 -2.7810 -2.7784 -2.7784 3.9054 3.9054 3.9168 3.9168 4.6564 4.6564 4.8540 4.8540 5.1761 5.1761 5.2207 5.2207 6.4466 6.4466 6.4555 6.4555 6.7575 6.7575 7.1726 7.1726 7.8700 7.8700 7.8931 7.8931 9.0476 9.0476 9.1929 9.1929 12.5091 12.5091 12.5377 12.5377 12.5952 12.5952 12.6303 12.6303 12.6834 12.6834 13.2530 13.2530 13.6620 13.6621 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 0.0773 ( 8912 PWs) bands (ev): -45.0917 -45.0917 -45.0916 -45.0916 -42.5195 -42.5195 -42.5195 -42.5195 -22.7039 -22.7039 -22.7039 -22.7039 -20.6952 -20.6952 -20.6952 -20.6952 -20.5251 -20.5251 -20.5251 -20.5251 -14.6004 -14.6004 -14.6004 -14.6004 -14.4355 -14.4355 -14.4355 -14.4355 -14.3734 -14.3734 -14.3733 -14.3733 -2.9769 -2.9769 -2.9761 -2.9761 -2.7803 -2.7803 -2.7791 -2.7791 3.9093 3.9093 3.9149 3.9149 4.6934 4.6934 4.7885 4.7885 5.2001 5.2001 5.2188 5.2188 6.4488 6.4488 6.4532 6.4532 6.8568 6.8568 7.0634 7.0634 7.8757 7.8757 7.8872 7.8872 9.0914 9.0914 9.1631 9.1631 12.4902 12.4902 12.5199 12.5199 12.5731 12.5731 12.5871 12.5871 12.8687 12.8687 13.1099 13.1099 13.6897 13.6897 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 ( 8931 PWs) bands (ev): -45.1149 -45.1149 -45.1148 -45.1148 -42.5235 -42.5235 -42.5235 -42.5235 -22.6288 -22.6288 -22.6265 -22.6265 -20.5778 -20.5778 -20.5762 -20.5762 -20.4682 -20.4682 -20.4632 -20.4632 -14.5697 -14.5697 -14.5696 -14.5696 -14.4005 -14.4005 -14.4005 -14.4005 -14.3787 -14.3787 -14.3783 -14.3783 -4.1175 -4.1175 -4.0365 -4.0365 -3.2627 -3.2627 -3.1467 -3.1467 3.8413 3.8413 4.3711 4.3711 5.8515 5.8515 6.1775 6.1775 6.1957 6.1957 6.6160 6.6160 7.1868 7.1868 7.2213 7.2213 7.2959 7.2959 7.3260 7.3260 7.7025 7.7025 8.0109 8.0109 9.3969 9.3969 9.7496 9.7496 11.0834 11.0834 11.8203 11.8203 11.9076 11.9076 12.0426 12.0426 12.1294 12.1294 12.1971 12.1971 12.8079 12.8079 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 0.0000 0.0000 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 0.0773 ( 8922 PWs) bands (ev): -45.1149 -45.1149 -45.1148 -45.1148 -42.5235 -42.5235 -42.5235 -42.5235 -22.6288 -22.6288 -22.6265 -22.6265 -20.5778 -20.5778 -20.5762 -20.5762 -20.4682 -20.4682 -20.4632 -20.4632 -14.5697 -14.5697 -14.5696 -14.5696 -14.4005 -14.4005 -14.4005 -14.4005 -14.3786 -14.3786 -14.3784 -14.3784 -4.0991 -4.0991 -4.0587 -4.0587 -3.2318 -3.2318 -3.1740 -3.1740 3.9458 3.9458 4.2010 4.2010 6.0842 6.0842 6.1826 6.1826 6.1926 6.1926 6.4653 6.4653 7.1839 7.1839 7.2147 7.2147 7.2973 7.2973 7.3249 7.3249 7.7429 7.7429 7.8889 7.8889 9.5316 9.5316 9.6965 9.6965 11.2332 11.2332 11.5768 11.5768 11.9779 11.9779 12.0333 12.0333 12.1471 12.1471 12.1860 12.1860 12.8361 12.8361 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 ( 8896 PWs) bands (ev): -45.1060 -45.1060 -45.1060 -45.1060 -42.5220 -42.5220 -42.5220 -42.5220 -22.6583 -22.6583 -22.6520 -22.6520 -20.6051 -20.6051 -20.6049 -20.6049 -20.5133 -20.5133 -20.5045 -20.5045 -14.5799 -14.5799 -14.5798 -14.5798 -14.4148 -14.4148 -14.4148 -14.4148 -14.3773 -14.3773 -14.3770 -14.3770 -3.7275 -3.7275 -3.6628 -3.6628 -3.0952 -3.0952 -3.0117 -3.0117 4.2032 4.2032 4.6445 4.6445 5.5198 5.5198 5.5370 5.5370 5.5661 5.5661 5.9811 5.9811 6.5261 6.5261 6.6664 6.6664 7.3897 7.3897 7.4415 7.4415 7.4969 7.4969 7.8064 7.8064 9.2511 9.2511 9.3390 9.3390 10.9138 10.9138 11.8386 11.8386 11.8888 11.8888 12.1444 12.1444 12.3557 12.3557 12.4059 12.4059 13.3092 13.3092 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 0.0773 ( 8903 PWs) bands (ev): -45.1060 -45.1060 -45.1060 -45.1060 -42.5220 -42.5220 -42.5220 -42.5220 -22.6583 -22.6583 -22.6520 -22.6520 -20.6051 -20.6051 -20.6049 -20.6049 -20.5133 -20.5133 -20.5045 -20.5045 -14.5799 -14.5799 -14.5798 -14.5798 -14.4148 -14.4148 -14.4148 -14.4148 -14.3773 -14.3773 -14.3771 -14.3771 -3.7133 -3.7133 -3.6800 -3.6800 -3.0728 -3.0728 -3.0312 -3.0312 4.2885 4.2885 4.5001 4.5001 5.5106 5.5106 5.5248 5.5248 5.7310 5.7310 5.9201 5.9201 6.5552 6.5552 6.6268 6.6268 7.3935 7.3935 7.4391 7.4391 7.5519 7.5519 7.7068 7.7068 9.2761 9.2761 9.3281 9.3281 11.0988 11.0988 11.5037 11.5037 12.0429 12.0429 12.1232 12.1232 12.3814 12.3814 12.4094 12.4094 13.3393 13.3393 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 ( 8878 PWs) bands (ev): -45.0971 -45.0971 -45.0971 -45.0971 -42.5204 -42.5204 -42.5204 -42.5204 -22.6892 -22.6892 -22.6790 -22.6790 -20.6562 -20.6562 -20.6474 -20.6474 -20.5329 -20.5329 -20.5272 -20.5272 -14.5913 -14.5913 -14.5912 -14.5912 -14.4281 -14.4281 -14.4281 -14.4281 -14.3756 -14.3756 -14.3753 -14.3753 -3.2939 -3.2939 -3.2503 -3.2503 -2.9109 -2.9109 -2.8641 -2.8641 4.2691 4.2691 4.4593 4.4593 5.0732 5.0732 5.2044 5.2044 5.2799 5.2799 5.2942 5.2942 6.2508 6.2508 6.4281 6.4281 7.1559 7.1559 7.3806 7.3806 7.4300 7.4300 7.4861 7.4861 9.1119 9.1119 9.2147 9.2147 11.3717 11.3717 12.1215 12.1215 12.2250 12.2250 12.4807 12.4807 12.5937 12.5937 12.8425 12.8425 13.5673 13.5673 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 0.0773 ( 8895 PWs) bands (ev): -45.0971 -45.0971 -45.0971 -45.0971 -42.5205 -42.5205 -42.5205 -42.5205 -22.6892 -22.6892 -22.6790 -22.6790 -20.6562 -20.6562 -20.6474 -20.6474 -20.5329 -20.5329 -20.5272 -20.5272 -14.5913 -14.5913 -14.5913 -14.5913 -14.4282 -14.4282 -14.4282 -14.4282 -14.3755 -14.3755 -14.3754 -14.3754 -3.2861 -3.2861 -3.2598 -3.2598 -2.8983 -2.8983 -2.8749 -2.8749 4.3124 4.3124 4.4076 4.4076 5.0878 5.0878 5.1470 5.1470 5.3016 5.3016 5.3193 5.3193 6.3016 6.3016 6.3901 6.3901 7.2155 7.2155 7.3439 7.3439 7.4199 7.4199 7.4494 7.4494 9.1358 9.1358 9.2024 9.2024 11.5018 11.5018 11.8191 11.8191 12.4008 12.4008 12.4671 12.4671 12.6676 12.6676 12.7974 12.7974 13.5692 13.5692 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 ( 8918 PWs) bands (ev): -45.0916 -45.0916 -45.0916 -45.0916 -42.5195 -42.5195 -42.5195 -42.5195 -22.7091 -22.7091 -22.6964 -22.6964 -20.6933 -20.6933 -20.6786 -20.6786 -20.5380 -20.5380 -20.5347 -20.5347 -14.5991 -14.5991 -14.5990 -14.5990 -14.4360 -14.4360 -14.4360 -14.4360 -14.3744 -14.3744 -14.3741 -14.3741 -2.9953 -2.9953 -2.9689 -2.9689 -2.7833 -2.7833 -2.7686 -2.7686 4.0608 4.0608 4.1059 4.1059 4.6931 4.6931 4.8518 4.8518 5.2059 5.2059 5.2562 5.2562 6.2768 6.2768 6.3516 6.3516 6.8878 6.8878 7.2106 7.2106 7.3610 7.3610 7.4270 7.4270 9.2227 9.2227 9.3698 9.3698 12.1088 12.1088 12.4182 12.4182 12.6361 12.6361 12.6935 12.6935 12.8400 12.8400 13.2008 13.2008 13.3069 13.3069 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 0.0773 ( 8910 PWs) bands (ev): -45.0916 -45.0916 -45.0916 -45.0916 -42.5195 -42.5195 -42.5195 -42.5195 -22.7091 -22.7091 -22.6964 -22.6964 -20.6933 -20.6933 -20.6786 -20.6786 -20.5380 -20.5380 -20.5347 -20.5347 -14.5991 -14.5991 -14.5990 -14.5990 -14.4360 -14.4360 -14.4360 -14.4360 -14.3743 -14.3743 -14.3742 -14.3742 -2.9941 -2.9941 -2.9704 -2.9704 -2.7795 -2.7795 -2.7721 -2.7721 4.0721 4.0721 4.0964 4.0964 4.7234 4.7234 4.8011 4.8011 5.2249 5.2249 5.2515 5.2515 6.2990 6.2990 6.3365 6.3365 6.9617 6.9617 7.1235 7.1235 7.3686 7.3686 7.4185 7.4185 9.2576 9.2576 9.3458 9.3458 12.1708 12.1708 12.3155 12.3155 12.6529 12.6529 12.7124 12.7124 12.9291 12.9291 13.1358 13.1358 13.3233 13.3233 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 ( 8886 PWs) bands (ev): -45.0980 -45.0980 -45.0980 -45.0980 -42.5206 -42.5206 -42.5206 -42.5206 -22.6873 -22.6873 -22.6732 -22.6732 -20.6420 -20.6420 -20.6306 -20.6306 -20.5441 -20.5441 -20.5356 -20.5356 -14.5892 -14.5892 -14.5891 -14.5891 -14.4269 -14.4269 -14.4269 -14.4269 -14.3765 -14.3765 -14.3762 -14.3762 -3.3468 -3.3468 -3.2968 -3.2968 -2.9300 -2.9300 -2.8773 -2.8773 4.3863 4.3863 4.6629 4.6629 5.2840 5.2840 5.2934 5.2934 5.3609 5.3609 5.4084 5.4084 5.9645 5.9645 6.2268 6.2268 7.0210 7.0210 7.0830 7.0830 7.4009 7.4009 7.6301 7.6301 9.2407 9.2407 9.3051 9.3051 11.0457 11.0457 11.9776 11.9776 12.0397 12.0397 12.5289 12.5289 12.5722 12.5722 12.6111 12.6111 13.6784 13.6784 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 0.0773 ( 8905 PWs) bands (ev): -45.0981 -45.0981 -45.0981 -45.0981 -42.5206 -42.5206 -42.5206 -42.5206 -22.6873 -22.6873 -22.6732 -22.6732 -20.6420 -20.6420 -20.6306 -20.6306 -20.5441 -20.5441 -20.5356 -20.5356 -14.5892 -14.5892 -14.5892 -14.5892 -14.4270 -14.4270 -14.4269 -14.4269 -14.3765 -14.3765 -14.3763 -14.3763 -3.3388 -3.3388 -3.3068 -3.3068 -2.9158 -2.9158 -2.8895 -2.8895 4.4436 4.4436 4.5811 4.5811 5.2576 5.2576 5.2790 5.2790 5.4065 5.4065 5.4291 5.4291 6.0301 6.0301 6.1637 6.1637 7.0220 7.0220 7.0789 7.0789 7.4520 7.4520 7.5680 7.5680 9.2418 9.2418 9.3039 9.3039 11.2093 11.2093 11.5976 11.5976 12.2977 12.2977 12.4556 12.4556 12.6128 12.6128 12.6259 12.6259 13.6816 13.6816 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 ( 8897 PWs) bands (ev): -45.0916 -45.0916 -45.0916 -45.0916 -42.5195 -42.5195 -42.5195 -42.5195 -22.7112 -22.7112 -22.6905 -22.6905 -20.6805 -20.6805 -20.6530 -20.6530 -20.5596 -20.5596 -20.5581 -20.5581 -14.5969 -14.5969 -14.5968 -14.5968 -14.4369 -14.4369 -14.4368 -14.4368 -14.3757 -14.3757 -14.3754 -14.3754 -3.0122 -3.0122 -2.9698 -2.9698 -2.7818 -2.7818 -2.7581 -2.7581 4.3703 4.3703 4.4991 4.4991 4.7797 4.7797 4.8431 4.8431 5.2967 5.2967 5.3641 5.3641 5.9986 5.9986 6.2207 6.2207 6.5737 6.5737 6.6407 6.6407 7.0889 7.0889 7.2808 7.2808 9.4510 9.4510 9.5374 9.5374 11.6157 11.6157 12.1880 12.1880 12.3225 12.3225 12.6349 12.6349 12.7510 12.7510 12.9320 12.9320 13.7476 13.7477 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 0.0773 ( 8894 PWs) bands (ev): -45.0916 -45.0916 -45.0916 -45.0916 -42.5195 -42.5195 -42.5195 -42.5195 -22.7112 -22.7112 -22.6905 -22.6905 -20.6805 -20.6805 -20.6530 -20.6530 -20.5596 -20.5596 -20.5581 -20.5581 -14.5968 -14.5968 -14.5968 -14.5968 -14.4368 -14.4368 -14.4368 -14.4368 -14.3757 -14.3757 -14.3755 -14.3755 -3.0104 -3.0104 -2.9723 -2.9723 -2.7755 -2.7755 -2.7636 -2.7636 4.4000 4.4000 4.4641 4.4641 4.7929 4.7929 4.8283 4.8283 5.3124 5.3124 5.3465 5.3465 6.0587 6.0587 6.1702 6.1702 6.5766 6.5766 6.6314 6.6314 7.1376 7.1376 7.2336 7.2336 9.4595 9.4595 9.5344 9.5344 11.7059 11.7059 11.9473 11.9473 12.4972 12.4972 12.6050 12.6050 12.8050 12.8050 12.9069 12.9069 13.7208 13.7208 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 ( 8918 PWs) bands (ev): -45.0892 -45.0892 -45.0892 -45.0892 -42.5191 -42.5191 -42.5191 -42.5191 -22.7204 -22.7204 -22.6972 -22.6972 -20.6966 -20.6966 -20.6622 -20.6622 -20.5658 -20.5658 -20.5639 -20.5639 -14.5998 -14.5998 -14.5997 -14.5997 -14.4408 -14.4408 -14.4407 -14.4407 -14.3754 -14.3754 -14.3751 -14.3751 -2.8772 -2.8772 -2.8348 -2.8348 -2.7175 -2.7175 -2.7133 -2.7133 4.3730 4.3730 4.4108 4.4108 4.5615 4.5615 4.6265 4.6265 5.2772 5.2772 5.3185 5.3185 6.1524 6.1524 6.2718 6.2718 6.4001 6.4001 6.5008 6.5008 6.8721 6.8721 7.0793 7.0793 9.6362 9.6362 9.7546 9.7546 12.0460 12.0460 12.1131 12.1131 12.5251 12.5251 12.5938 12.5938 12.7012 12.7012 13.2046 13.2046 13.6690 13.6690 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 0.0773 ( 8902 PWs) bands (ev): -45.0892 -45.0892 -45.0892 -45.0892 -42.5191 -42.5191 -42.5191 -42.5191 -22.7204 -22.7204 -22.6972 -22.6972 -20.6966 -20.6966 -20.6622 -20.6622 -20.5658 -20.5658 -20.5639 -20.5639 -14.5998 -14.5998 -14.5997 -14.5997 -14.4407 -14.4407 -14.4407 -14.4407 -14.3753 -14.3753 -14.3751 -14.3751 -2.8772 -2.8772 -2.8349 -2.8349 -2.7167 -2.7167 -2.7141 -2.7141 4.3785 4.3785 4.4077 4.4077 4.5743 4.5743 4.6097 4.6097 5.2798 5.2798 5.3125 5.3125 6.1836 6.1836 6.2461 6.2461 6.4153 6.4153 6.4786 6.4786 6.9258 6.9258 7.0292 7.0292 9.6539 9.6539 9.7428 9.7428 12.0491 12.0491 12.0901 12.0901 12.4695 12.4695 12.5220 12.5220 12.9264 12.9264 13.1989 13.1989 13.6141 13.6141 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 ( 8914 PWs) bands (ev): -45.0883 -45.0883 -45.0882 -45.0882 -42.5189 -42.5189 -42.5189 -42.5189 -22.7244 -22.7244 -22.6971 -22.6971 -20.6944 -20.6944 -20.6439 -20.6439 -20.5903 -20.5903 -20.5779 -20.5779 -14.5996 -14.5996 -14.5995 -14.5995 -14.4429 -14.4429 -14.4428 -14.4428 -14.3759 -14.3759 -14.3756 -14.3756 -2.8342 -2.8342 -2.7839 -2.7839 -2.6937 -2.6937 -2.6868 -2.6868 4.5002 4.5002 4.5200 4.5200 4.6818 4.6818 4.8043 4.8043 5.3336 5.3336 5.4329 5.4329 5.7484 5.7484 5.8191 5.8191 6.1321 6.1321 6.3289 6.3289 6.8532 6.8532 6.9462 6.9462 9.8905 9.8905 9.9828 9.9828 11.7666 11.7666 11.8279 11.8279 12.3076 12.3076 12.3710 12.3710 12.8129 12.8129 13.2883 13.2883 14.1562 14.1562 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 0.0773 ( 8899 PWs) bands (ev): -45.0882 -45.0882 -45.0882 -45.0882 -42.5189 -42.5189 -42.5189 -42.5189 -22.7244 -22.7244 -22.6971 -22.6971 -20.6944 -20.6944 -20.6439 -20.6439 -20.5903 -20.5903 -20.5779 -20.5779 -14.5995 -14.5995 -14.5995 -14.5995 -14.4429 -14.4429 -14.4428 -14.4428 -14.3758 -14.3758 -14.3756 -14.3756 -2.8341 -2.8341 -2.7841 -2.7841 -2.6921 -2.6921 -2.6883 -2.6883 4.4980 4.4980 4.5175 4.5175 4.7104 4.7104 4.7753 4.7753 5.3614 5.3614 5.4157 5.4157 5.7487 5.7487 5.7987 5.7987 6.1813 6.1813 6.2848 6.2848 6.8817 6.8817 6.9281 6.9281 9.8936 9.8936 9.9847 9.9847 11.7721 11.7721 11.8050 11.8050 12.2623 12.2623 12.2836 12.2836 13.0507 13.0507 13.3250 13.3250 13.9641 13.9641 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 10.5909 ev ! total energy = -515.22619326 Ry Harris-Foulkes estimate = -515.22619326 Ry estimated scf accuracy < 9.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -228.93505015 Ry hartree contribution = 141.79247925 Ry xc contribution = -87.59240365 Ry ewald contribution = -340.49121870 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaNbS2.save init_run : 2.79s CPU 2.92s WALL ( 1 calls) electrons : 79.99s CPU 80.91s WALL ( 1 calls) Called by init_run: wfcinit : 2.46s CPU 2.52s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 68.14s CPU 68.94s WALL ( 10 calls) sum_band : 10.68s CPU 10.77s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 1.11s CPU 1.16s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.34s WALL ( 588 calls) cegterg : 63.48s CPU 64.17s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.98s CPU 2.00s WALL ( 280 calls) addusdens : 0.78s CPU 0.78s WALL ( 10 calls) Called by *egterg: h_psi : 38.13s CPU 38.58s WALL ( 1320 calls) s_psi : 4.31s CPU 4.25s WALL ( 1320 calls) g_psi : 0.10s CPU 0.11s WALL ( 1012 calls) cdiaghg : 14.06s CPU 14.25s WALL ( 1264 calls) cegterg:over : 2.96s CPU 3.01s WALL ( 1012 calls) cegterg:upda : 2.76s CPU 2.76s WALL ( 1012 calls) cegterg:last : 0.92s CPU 0.92s WALL ( 280 calls) cdiaghg:chol : 0.86s CPU 0.84s WALL ( 1264 calls) cdiaghg:inve : 0.54s CPU 0.59s WALL ( 1264 calls) cdiaghg:para : 1.03s CPU 1.04s WALL ( 2528 calls) Called by h_psi: h_psi:vloc : 30.17s CPU 30.56s WALL ( 1320 calls) h_psi:vnl : 7.77s CPU 7.86s WALL ( 1320 calls) add_vuspsi : 4.18s CPU 4.19s WALL ( 1320 calls) General routines calbec : 4.91s CPU 5.01s WALL ( 1600 calls) fft : 0.09s CPU 0.10s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 33.63s CPU 33.98s WALL ( 288156 calls) interpolate : 0.04s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 11.58s CPU 11.15s WALL ( 288540 calls) PWSCF : 1m27.91s CPU 1m30.99s WALL This run was terminated on: 20:55:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=