Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:31:26 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 60 17 1856 1123 173 Max 85 61 19 1858 1138 174 Sum 6067 4357 1261 133695 81305 12483 bravais-lattice index = 14 lattice parameter (alat) = 18.1508 a.u. unit-cell volume = 1814.8302 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 152.00 number of Kohn-Sham states= 182 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 18.150818 celldm(2)= 1.000000 celldm(3)= 0.350442 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 0.350442 ) 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 2.853535 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) In 13.00 114.81800 In( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 ) ( -0.1752212 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1752212 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1752212 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.1752212 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( 0.1752212 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 0.1752212 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.4076479), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.8152958), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.2229437), wk = 0.0317460 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3849002 0.4076479), wk = 0.1904762 k( 7) = ( 0.0000000 0.3849002 0.8152958), wk = 0.1904762 k( 8) = ( 0.0000000 0.3849002 1.2229437), wk = 0.1904762 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.5773503 0.4076479), wk = 0.0634921 k( 11) = ( 0.3333333 0.5773503 0.8152958), wk = 0.0634921 k( 12) = ( 0.3333333 0.5773503 1.2229437), wk = 0.0634921 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1904762 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1904762 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1904762 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0634921 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0634921 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0634921 Dense grid: 133695 G-vectors FFT dimensions: ( 96, 96, 36) Smooth grid: 81305 G-vectors FFT dimensions: ( 81, 81, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 284, 182) NL pseudopotentials 1.18 Mb ( 142, 544) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.01 Mb ( 1858) G-vector shells 0.01 Mb ( 923) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.15 Mb ( 284, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 3.02 Mb ( 544, 2, 182) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 151.98593, renormalised to 152.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 16.8 secs per-process dynamical memory: 75.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.59E-04, avg # of iterations = 1.9 total cpu time spent up to now is 45.7 secs total energy = -1153.94672100 Ry Harris-Foulkes estimate = -1154.85895649 Ry estimated scf accuracy < 1.16488152 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-04, avg # of iterations = 4.7 total cpu time spent up to now is 68.5 secs total energy = -1152.72266961 Ry Harris-Foulkes estimate = -1156.75405737 Ry estimated scf accuracy < 16.59840832 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-04, avg # of iterations = 6.8 total cpu time spent up to now is 93.3 secs total energy = -1154.58768425 Ry Harris-Foulkes estimate = -1154.70439559 Ry estimated scf accuracy < 0.35216874 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 2.3 total cpu time spent up to now is 108.0 secs total energy = -1154.64423047 Ry Harris-Foulkes estimate = -1154.65086488 Ry estimated scf accuracy < 0.01448031 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-06, avg # of iterations = 6.8 total cpu time spent up to now is 131.2 secs total energy = -1154.64787786 Ry Harris-Foulkes estimate = -1154.64909733 Ry estimated scf accuracy < 0.00250328 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 3.3 total cpu time spent up to now is 148.4 secs total energy = -1154.64843183 Ry Harris-Foulkes estimate = -1154.64856082 Ry estimated scf accuracy < 0.00026590 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 3.0 total cpu time spent up to now is 164.8 secs total energy = -1154.64850428 Ry Harris-Foulkes estimate = -1154.64852013 Ry estimated scf accuracy < 0.00003313 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.4 total cpu time spent up to now is 180.1 secs total energy = -1154.64851244 Ry Harris-Foulkes estimate = -1154.64851249 Ry estimated scf accuracy < 0.00000069 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-10, avg # of iterations = 4.0 total cpu time spent up to now is 199.1 secs total energy = -1154.64851271 Ry Harris-Foulkes estimate = -1154.64851272 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-11, avg # of iterations = 2.9 total cpu time spent up to now is 215.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10161 PWs) bands (ev): -40.8446 -40.8446 -40.8273 -40.8273 -40.8273 -40.8273 -40.7749 -40.7749 -40.7586 -40.7586 -40.7586 -40.7586 -18.5044 -18.5044 -18.4941 -18.4941 -18.4479 -18.4479 -18.3701 -18.3701 -18.3540 -18.3540 -18.2940 -18.2940 -16.5375 -16.5375 -16.5105 -16.5105 -16.4476 -16.4476 -16.4036 -16.4036 -16.3512 -16.3512 -16.3044 -16.3044 -16.2972 -16.2972 -16.2826 -16.2826 -16.2761 -16.2761 -16.1184 -16.1184 -16.0906 -16.0906 -16.0756 -16.0756 -13.6089 -13.6089 -10.2071 -10.2071 -9.9304 -9.9304 -4.7938 -4.7938 -4.1354 -4.1354 -2.5801 -2.5801 -1.8629 -1.8629 -1.0659 -1.0659 -0.3629 -0.3629 0.4220 0.4220 0.4544 0.4544 0.4746 0.4746 0.5461 0.5461 0.5569 0.5569 0.5797 0.5797 0.7479 0.7479 0.8643 0.8643 2.3091 2.3091 4.1319 4.1319 7.5728 7.5728 7.5770 7.5770 7.8944 7.8944 7.9014 7.9014 7.9583 7.9583 8.0183 8.0183 8.5675 8.5675 9.0147 9.0147 9.3163 9.3163 9.3357 9.3357 9.3687 9.3687 9.8142 9.8142 10.0557 10.0557 10.3162 10.3162 10.6123 10.6123 10.6175 10.6175 10.8694 10.8694 10.8901 10.8901 11.0194 11.0194 11.0239 11.0239 11.4622 11.4622 11.5988 11.5988 11.6553 11.6553 11.8991 11.8991 12.4880 12.4880 12.7574 12.7574 12.8525 12.8525 12.9072 12.9072 13.2927 13.2927 13.4024 13.4024 13.4458 13.4458 13.4863 13.4863 14.0553 14.0553 14.0869 14.0869 14.3391 14.3391 15.0794 15.0794 15.1475 15.1475 15.8533 15.8533 16.0577 16.0577 16.0857 16.0857 16.2649 16.2649 16.5028 16.5028 16.5082 16.5082 16.5418 16.5418 16.6131 16.6131 16.6515 16.6515 16.7661 16.7661 16.7927 16.7927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4076 ( 10142 PWs) bands (ev): -40.8380 -40.8380 -40.8207 -40.8207 -40.8207 -40.8207 -40.7751 -40.7751 -40.7588 -40.7588 -40.7588 -40.7588 -18.5058 -18.5058 -18.4966 -18.4966 -18.4523 -18.4523 -18.3845 -18.3845 -18.3701 -18.3701 -18.3135 -18.3135 -16.5414 -16.5414 -16.5210 -16.5210 -16.4621 -16.4621 -16.4071 -16.4071 -16.3732 -16.3732 -16.3212 -16.3212 -16.3111 -16.3111 -16.2940 -16.2940 -16.2729 -16.2729 -16.1476 -16.1476 -16.1039 -16.1039 -16.0973 -16.0973 -12.8830 -12.8830 -9.8320 -9.8320 -9.5462 -9.5462 -4.6997 -4.6997 -4.0338 -4.0338 -2.6986 -2.6986 -1.9884 -1.9884 -0.8495 -0.8495 -0.4337 -0.4337 -0.2767 -0.2767 0.0023 0.0023 0.5331 0.5331 0.5686 0.5686 0.5804 0.5804 0.6458 0.6458 0.6586 0.6586 0.7857 0.7857 1.5239 1.5239 4.3671 4.3671 7.7288 7.7288 7.7288 7.7288 7.9945 7.9945 7.9982 7.9982 8.2111 8.2111 8.2536 8.2536 8.4081 8.4081 8.7250 8.7250 9.1048 9.1048 9.1170 9.1170 9.1301 9.1301 10.0142 10.0142 10.0666 10.0666 10.2592 10.2592 10.4476 10.4476 10.4536 10.4536 10.4672 10.4672 10.4716 10.4716 10.7811 10.7811 10.9518 10.9518 10.9622 10.9622 11.2889 11.2889 11.3712 11.3712 11.4081 11.4081 12.9935 12.9935 13.0133 13.0133 13.0716 13.0716 13.1929 13.1929 13.3358 13.3358 13.3947 13.3947 13.4066 13.4066 13.8482 13.8482 14.0355 14.0355 14.4950 14.4950 14.5434 14.5434 15.2020 15.2020 15.2644 15.2644 15.5920 15.5920 15.6935 15.6935 15.7233 15.7233 15.7273 15.7273 16.3330 16.3330 16.4297 16.4297 16.4646 16.4646 16.6566 16.6566 16.6945 16.6945 16.7768 16.7768 17.1373 17.1374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1808 0.1808 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8153 ( 10130 PWs) bands (ev): -40.8208 -40.8208 -40.8042 -40.8042 -40.8042 -40.8042 -40.7775 -40.7775 -40.7613 -40.7613 -40.7613 -40.7613 -18.5073 -18.5073 -18.5000 -18.5000 -18.4599 -18.4599 -18.4230 -18.4230 -18.4121 -18.4121 -18.3638 -18.3638 -16.5563 -16.5563 -16.5472 -16.5472 -16.4934 -16.4934 -16.4328 -16.4328 -16.4185 -16.4185 -16.3849 -16.3849 -16.3333 -16.3333 -16.2893 -16.2893 -16.2519 -16.2519 -16.2006 -16.2006 -16.1441 -16.1441 -16.1323 -16.1323 -10.7996 -10.7996 -8.7364 -8.7364 -8.4254 -8.4254 -4.4427 -4.4427 -3.7440 -3.7440 -3.0217 -3.0217 -2.4308 -2.4308 -2.3315 -2.3315 -1.9767 -1.9767 -0.7228 -0.7228 -0.3049 -0.3049 -0.1312 -0.1312 0.4306 0.4306 0.7755 0.7755 0.7918 0.7918 0.8642 0.8642 0.8756 0.8756 0.9384 0.9384 5.1177 5.1177 7.5740 7.5740 7.8321 7.8321 7.8403 7.8403 7.9555 7.9555 7.9641 7.9641 8.0692 8.0692 8.7733 8.7733 8.7910 8.7910 8.9526 8.9526 9.2360 9.2360 9.2434 9.2434 9.8847 9.8847 9.9328 9.9328 9.9370 9.9370 10.1323 10.1323 10.1715 10.1715 10.2147 10.2147 10.4191 10.4191 10.4246 10.4246 10.5160 10.5160 10.5479 10.5479 10.5636 10.5636 10.5755 10.5755 10.5999 10.5999 12.8663 12.8663 12.8795 12.8795 12.9376 12.9376 12.9690 12.9690 13.0346 13.0346 13.3796 13.3796 13.9954 13.9954 14.2255 14.2255 14.5975 14.5975 14.6634 14.6634 15.3017 15.3017 15.3152 15.3152 15.3426 15.3426 15.3499 15.3499 15.3868 15.3868 15.9188 15.9188 15.9205 15.9205 16.2162 16.2162 16.7522 16.7522 16.7961 16.7962 16.8271 16.8271 16.8639 16.8639 16.9254 16.9254 17.3293 17.3293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.2229 ( 10178 PWs) bands (ev): -40.8013 -40.8013 -40.7858 -40.7858 -40.7850 -40.7850 -40.7850 -40.7850 -40.7696 -40.7696 -40.7696 -40.7696 -18.4985 -18.4985 -18.4920 -18.4920 -18.4684 -18.4684 -18.4605 -18.4605 -18.4543 -18.4543 -18.4201 -18.4201 -16.5669 -16.5669 -16.5638 -16.5638 -16.5020 -16.5020 -16.4765 -16.4765 -16.4700 -16.4700 -16.4626 -16.4626 -16.3059 -16.3059 -16.2791 -16.2791 -16.2265 -16.2265 -16.2121 -16.2121 -16.1935 -16.1935 -16.1690 -16.1690 -7.6803 -7.6803 -7.0259 -7.0259 -6.6713 -6.6713 -4.7629 -4.7629 -4.5880 -4.5880 -3.9910 -3.9910 -3.7977 -3.7977 -3.4628 -3.4628 -3.3108 -3.3108 -2.8077 -2.8077 -0.0365 -0.0365 0.0316 0.0316 0.6223 0.6223 0.9753 0.9753 0.9787 0.9787 0.9885 0.9885 1.0257 1.0257 1.0307 1.0307 6.4443 6.4443 6.9047 6.9047 7.1878 7.1878 7.7412 7.7412 7.7581 7.7581 7.9756 7.9756 7.9864 7.9864 8.2173 8.2173 8.8486 8.8486 8.8595 8.8595 9.0949 9.0949 9.1017 9.1017 9.5067 9.5067 9.7731 9.7731 9.9759 9.9759 10.0419 10.0419 10.0571 10.0571 10.1953 10.1953 10.3271 10.3271 10.3421 10.3421 10.3979 10.3979 10.4153 10.4153 10.5247 10.5247 10.5334 10.5334 10.7680 10.7680 11.3486 11.3486 12.4555 12.4555 12.4858 12.4858 12.5346 12.5346 12.5383 12.5383 13.5351 13.5351 14.0696 14.0696 15.0086 15.0086 15.0859 15.0859 15.2801 15.2801 15.2820 15.2820 15.6816 15.6816 16.0561 16.0561 16.1449 16.1449 16.2382 16.2382 16.5246 16.5246 16.5860 16.5860 16.6032 16.6032 16.7668 16.7668 16.8815 16.8815 16.9780 16.9780 17.1346 17.1346 17.2455 17.2455 17.7157 17.7158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 10142 PWs) bands (ev): -40.8414 -40.8414 -40.8317 -40.8317 -40.8272 -40.8272 -40.7706 -40.7706 -40.7614 -40.7614 -40.7586 -40.7586 -18.5010 -18.5010 -18.4907 -18.4907 -18.4640 -18.4640 -18.3626 -18.3626 -18.3412 -18.3412 -18.3049 -18.3049 -16.5306 -16.5306 -16.5097 -16.5097 -16.4738 -16.4738 -16.3819 -16.3819 -16.3437 -16.3437 -16.3099 -16.3099 -16.3010 -16.3010 -16.2811 -16.2811 -16.2770 -16.2770 -16.1116 -16.1116 -16.0937 -16.0937 -16.0809 -16.0809 -13.6089 -13.6089 -10.2071 -10.2071 -9.9304 -9.9304 -4.7938 -4.7938 -4.1353 -4.1353 -2.5801 -2.5801 -1.8629 -1.8629 -0.9313 -0.9313 -0.5369 -0.5369 0.2430 0.2430 0.3135 0.3135 0.4232 0.4232 0.6068 0.6068 0.6292 0.6292 0.7941 0.7941 0.8400 0.8400 0.8690 0.8690 2.3093 2.3093 4.1106 4.1106 7.1800 7.1800 7.3114 7.3114 7.8536 7.8536 7.9222 7.9222 8.3081 8.3081 8.6710 8.6710 8.9619 8.9619 9.0544 9.0544 9.1967 9.1967 9.2281 9.2281 9.3167 9.3167 9.6696 9.6696 9.9163 9.9163 10.3839 10.3839 10.5223 10.5223 10.6100 10.6100 10.7027 10.7027 10.8619 10.8619 11.0208 11.0208 11.0877 11.0877 11.2454 11.2454 11.6247 11.6247 11.6436 11.6436 11.9602 11.9602 12.0799 12.0799 12.3898 12.3898 12.6828 12.6828 12.9246 12.9246 13.1003 13.1003 13.5401 13.5401 13.9828 13.9828 14.0579 14.0579 14.1107 14.1107 14.2686 14.2686 14.3338 14.3338 15.0582 15.0582 15.2430 15.2430 15.6552 15.6552 15.7598 15.7598 15.9564 15.9564 16.2534 16.2534 16.4247 16.4247 16.5031 16.5031 16.6070 16.6070 16.7844 16.7844 16.8517 16.8517 16.9683 16.9684 17.0821 17.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4076 ( 10179 PWs) bands (ev): -40.8351 -40.8351 -40.8254 -40.8254 -40.8209 -40.8209 -40.7709 -40.7709 -40.7617 -40.7617 -40.7589 -40.7589 -18.5029 -18.5029 -18.4932 -18.4932 -18.4678 -18.4678 -18.3778 -18.3778 -18.3576 -18.3576 -18.3236 -18.3236 -16.5360 -16.5360 -16.5230 -16.5230 -16.4732 -16.4732 -16.3968 -16.3968 -16.3766 -16.3766 -16.3187 -16.3187 -16.3085 -16.3085 -16.2997 -16.2997 -16.2703 -16.2703 -16.1395 -16.1395 -16.1136 -16.1136 -16.0972 -16.0972 -12.8832 -12.8832 -9.8320 -9.8320 -9.5463 -9.5463 -4.6999 -4.6999 -4.0338 -4.0338 -2.6986 -2.6986 -1.9884 -1.9884 -0.7359 -0.7359 -0.4363 -0.4363 -0.4031 -0.4031 0.0033 0.0033 0.3365 0.3365 0.4455 0.4455 0.6197 0.6197 0.7038 0.7038 0.8250 0.8250 0.8708 0.8708 1.5243 1.5243 4.3633 4.3633 7.4386 7.4386 7.5483 7.5483 7.9838 7.9838 8.0840 8.0840 8.2964 8.2964 8.4937 8.4937 8.7373 8.7373 8.9286 8.9286 9.0502 9.0502 9.2019 9.2019 9.4647 9.4647 9.5376 9.5376 9.8668 9.8668 10.1007 10.1007 10.2195 10.2195 10.2996 10.2996 10.4334 10.4334 10.5513 10.5513 10.6423 10.6423 10.8246 10.8246 11.0915 11.0915 11.3441 11.3441 11.4520 11.4520 11.6551 11.6551 12.8574 12.8574 12.8807 12.8807 13.0498 13.0498 13.1106 13.1106 13.3498 13.3498 13.5442 13.5442 13.6566 13.6566 13.9563 13.9563 14.0398 14.0398 14.4014 14.4014 14.5345 14.5345 15.1190 15.1190 15.1757 15.1757 15.5108 15.5108 15.6828 15.6828 15.9242 15.9242 16.1428 16.1428 16.1948 16.1948 16.3294 16.3294 16.6068 16.6068 16.7315 16.7315 16.7627 16.7627 16.9322 16.9322 17.1543 17.1544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.8153 ( 10204 PWs) bands (ev): -40.8185 -40.8185 -40.8093 -40.8093 -40.8044 -40.8044 -40.7730 -40.7730 -40.7641 -40.7641 -40.7615 -40.7615 -18.5053 -18.5053 -18.4967 -18.4967 -18.4748 -18.4748 -18.4178 -18.4178 -18.3999 -18.3999 -18.3719 -18.3719 -16.5530 -16.5530 -16.5475 -16.5475 -16.4917 -16.4917 -16.4372 -16.4372 -16.4284 -16.4284 -16.3805 -16.3805 -16.3236 -16.3236 -16.2981 -16.2981 -16.2479 -16.2479 -16.1894 -16.1894 -16.1589 -16.1589 -16.1286 -16.1286 -10.7998 -10.7998 -8.7365 -8.7365 -8.4255 -8.4255 -4.4429 -4.4429 -3.7442 -3.7442 -3.0219 -3.0219 -2.4312 -2.4312 -2.3317 -2.3317 -1.9773 -1.9773 -0.7226 -0.7226 -0.2571 -0.2571 -0.1603 -0.1603 0.4789 0.4789 0.6472 0.6472 0.7173 0.7173 0.8684 0.8684 0.9374 0.9374 0.9991 0.9991 5.1335 5.1335 7.6465 7.6465 7.8202 7.8202 7.8809 7.8809 7.9368 7.9368 8.0615 8.0615 8.0971 8.0971 8.6077 8.6077 8.8359 8.8359 9.0124 9.0124 9.2525 9.2525 9.3426 9.3426 9.6507 9.6507 9.7131 9.7131 9.7718 9.7718 9.8115 9.8115 10.1010 10.1010 10.1726 10.1726 10.2377 10.2377 10.3348 10.3348 10.5390 10.5390 10.6933 10.6933 10.8204 10.8204 10.9438 10.9438 11.1008 11.1008 12.4138 12.4138 12.7790 12.7790 12.9625 12.9625 13.0521 13.0521 13.2603 13.2603 13.6247 13.6247 13.8972 13.8972 14.1827 14.1827 14.4319 14.4319 14.5521 14.5521 14.9436 14.9436 14.9927 14.9927 15.4569 15.4569 15.5959 15.5959 15.6282 15.6282 16.0303 16.0303 16.1561 16.1561 16.3514 16.3514 16.5892 16.5892 16.6947 16.6947 16.9020 16.9020 17.1319 17.1319 17.1607 17.1608 17.2404 17.2405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9582 0.9582 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 1.2229 ( 10214 PWs) bands (ev): -40.7997 -40.7997 -40.7929 -40.7929 -40.7850 -40.7850 -40.7781 -40.7781 -40.7714 -40.7714 -40.7697 -40.7697 -18.4972 -18.4972 -18.4901 -18.4901 -18.4766 -18.4766 -18.4637 -18.4637 -18.4415 -18.4415 -18.4248 -18.4248 -16.5616 -16.5616 -16.5589 -16.5589 -16.5042 -16.5042 -16.4892 -16.4892 -16.4788 -16.4788 -16.4550 -16.4550 -16.2948 -16.2948 -16.2739 -16.2739 -16.2374 -16.2374 -16.2105 -16.2105 -16.1986 -16.1986 -16.1649 -16.1649 -7.6805 -7.6805 -7.0257 -7.0257 -6.6712 -6.6712 -4.7632 -4.7632 -4.5883 -4.5883 -3.9911 -3.9911 -3.7979 -3.7979 -3.4628 -3.4628 -3.3110 -3.3110 -2.8077 -2.8077 -0.0175 -0.0175 0.0230 0.0230 0.6705 0.6705 0.8349 0.8349 0.9639 0.9639 0.9846 0.9846 1.0579 1.0579 1.0947 1.0947 6.4202 6.4202 6.8437 6.8437 6.9941 6.9941 7.5882 7.5882 7.9852 7.9852 8.1414 8.1414 8.1952 8.1952 8.5231 8.5231 8.8103 8.8103 8.9960 8.9960 9.1425 9.1425 9.2001 9.2001 9.5551 9.5551 9.6468 9.6468 9.7464 9.7464 9.8211 9.8211 9.8631 9.8631 10.0488 10.0488 10.1557 10.1557 10.2022 10.2022 10.3258 10.3258 10.4817 10.4817 10.5835 10.5835 10.6355 10.6355 10.7854 10.7854 11.2571 11.2571 12.5045 12.5045 12.5689 12.5689 12.6686 12.6686 12.7273 12.7273 13.5273 13.5273 13.8108 13.8108 15.0036 15.0036 15.2740 15.2740 15.3060 15.3060 15.4098 15.4098 15.8537 15.8537 15.9038 15.9038 15.9875 15.9875 16.4066 16.4066 16.5179 16.5179 16.6087 16.6087 16.6575 16.6575 16.6962 16.6962 16.7640 16.7640 16.8940 16.8940 17.0192 17.0192 17.3410 17.3410 17.4524 17.4524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 10152 PWs) bands (ev): -40.8369 -40.8369 -40.8369 -40.8369 -40.8273 -40.8273 -40.7658 -40.7658 -40.7658 -40.7658 -40.7585 -40.7585 -18.4999 -18.4999 -18.4839 -18.4839 -18.4758 -18.4758 -18.3614 -18.3614 -18.3243 -18.3243 -18.3192 -18.3192 -16.5259 -16.5259 -16.5083 -16.5083 -16.4858 -16.4858 -16.3760 -16.3760 -16.3326 -16.3326 -16.3203 -16.3203 -16.3010 -16.3010 -16.2800 -16.2800 -16.2780 -16.2780 -16.1065 -16.1065 -16.0963 -16.0963 -16.0844 -16.0844 -13.6087 -13.6087 -10.2072 -10.2072 -9.9305 -9.9305 -4.7938 -4.7938 -4.1352 -4.1352 -2.5802 -2.5802 -1.8630 -1.8630 -0.7408 -0.7408 -0.7371 -0.7371 0.0929 0.0929 0.4232 0.4232 0.4505 0.4505 0.4508 0.4508 0.8160 0.8160 0.8197 0.8197 0.8215 0.8215 0.8709 0.8709 2.3093 2.3093 4.0958 4.0958 7.0966 7.0966 7.4469 7.4469 7.4564 7.4564 8.2771 8.2771 8.3505 8.3505 8.4856 8.4856 9.1256 9.1256 9.1256 9.1256 9.2978 9.2978 9.4475 9.4475 9.4628 9.4628 9.7024 9.7024 9.7273 9.7273 9.8843 9.8843 10.6002 10.6002 10.6008 10.6008 11.0166 11.0166 11.0304 11.0304 11.0491 11.0491 11.0772 11.0772 11.0792 11.0792 11.2040 11.2040 11.7299 11.7299 11.7314 11.7314 12.0090 12.0090 12.0215 12.0215 12.7899 12.7899 12.9979 12.9979 13.2898 13.2898 13.8649 13.8649 13.9536 13.9536 14.1438 14.1438 14.2535 14.2535 14.2575 14.2575 14.3042 14.3042 15.2196 15.2196 15.2600 15.2600 15.2905 15.2905 15.3846 15.3846 16.4044 16.4044 16.4488 16.4488 16.4610 16.4610 16.5914 16.5914 16.6131 16.6131 16.9559 16.9559 16.9644 16.9644 16.9825 16.9825 16.9952 16.9952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4076 ( 10176 PWs) bands (ev): -40.8305 -40.8305 -40.8305 -40.8305 -40.8209 -40.8209 -40.7659 -40.7659 -40.7659 -40.7659 -40.7590 -40.7590 -18.5020 -18.5020 -18.4865 -18.4865 -18.4790 -18.4790 -18.3768 -18.3768 -18.3416 -18.3416 -18.3370 -18.3370 -16.5309 -16.5309 -16.5263 -16.5263 -16.4779 -16.4779 -16.3928 -16.3928 -16.3777 -16.3777 -16.3180 -16.3180 -16.3067 -16.3067 -16.3021 -16.3021 -16.2696 -16.2696 -16.1322 -16.1322 -16.1210 -16.1210 -16.0977 -16.0977 -12.8832 -12.8832 -9.8320 -9.8320 -9.5463 -9.5463 -4.6998 -4.6998 -4.0338 -4.0338 -2.6986 -2.6986 -1.9885 -1.9885 -0.5811 -0.5811 -0.5751 -0.5751 -0.4198 -0.4198 0.0088 0.0088 0.2218 0.2218 0.5218 0.5218 0.5257 0.5257 0.8178 0.8178 0.8334 0.8334 0.8844 0.8844 1.5244 1.5244 4.3580 4.3580 7.3966 7.3966 7.6646 7.6646 7.6695 7.6695 8.2650 8.2650 8.3082 8.3082 8.4151 8.4151 8.9249 8.9249 8.9407 8.9407 9.0999 9.0999 9.4761 9.4761 9.4907 9.4907 9.6816 9.6816 9.6937 9.6937 9.8104 9.8104 10.2278 10.2278 10.3432 10.3432 10.3522 10.3522 10.3595 10.3595 10.6862 10.6862 10.6866 10.6866 10.9841 10.9841 11.5103 11.5103 11.5673 11.5673 11.5879 11.5879 12.7677 12.7677 12.8493 12.8493 12.8890 12.8890 13.2690 13.2690 13.5199 13.5199 13.7182 13.7182 13.8631 13.8631 13.8979 13.8979 14.1191 14.1191 14.1853 14.1853 14.3431 14.3431 14.8845 14.8845 15.3645 15.3645 15.3818 15.3818 15.5883 15.5883 16.2003 16.2003 16.2733 16.2733 16.2782 16.2782 16.5407 16.5407 16.7314 16.7315 16.7323 16.7323 16.8993 16.8993 16.9219 16.9220 16.9613 16.9613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.8153 ( 10233 PWs) bands (ev): -40.8144 -40.8144 -40.8144 -40.8144 -40.8046 -40.8046 -40.7681 -40.7681 -40.7681 -40.7681 -40.7617 -40.7617 -18.5046 -18.5046 -18.4910 -18.4910 -18.4845 -18.4845 -18.4173 -18.4173 -18.3861 -18.3861 -18.3829 -18.3829 -16.5523 -16.5523 -16.5464 -16.5464 -16.4913 -16.4913 -16.4388 -16.4388 -16.4330 -16.4330 -16.3788 -16.3788 -16.3162 -16.3162 -16.3052 -16.3052 -16.2457 -16.2457 -16.1786 -16.1786 -16.1707 -16.1707 -16.1279 -16.1279 -10.7998 -10.7998 -8.7365 -8.7365 -8.4255 -8.4255 -4.4431 -4.4431 -3.7443 -3.7443 -3.0220 -3.0220 -2.4315 -2.4315 -2.3318 -2.3318 -1.9776 -1.9776 -0.7224 -0.7224 -0.2039 -0.2039 -0.2032 -0.2032 0.5406 0.5406 0.6125 0.6125 0.6188 0.6188 0.9129 0.9129 0.9271 0.9271 1.0216 1.0216 5.1421 5.1421 7.7215 7.7215 7.7246 7.7246 7.8415 7.8415 8.0337 8.0337 8.0342 8.0342 8.1929 8.1929 8.7459 8.7459 8.7547 8.7547 9.1224 9.1224 9.1627 9.1627 9.1911 9.1911 9.5312 9.5312 9.5984 9.5984 9.7866 9.7866 9.7921 9.7921 10.0285 10.0285 10.0296 10.0296 10.2177 10.2177 10.5087 10.5087 10.5129 10.5129 10.8648 10.8648 10.9349 10.9349 10.9622 10.9622 11.2073 11.2073 12.2947 12.2947 12.8135 12.8135 12.8420 12.8420 13.0851 13.0851 13.3045 13.3045 13.8165 13.8165 13.8878 13.8878 14.2634 14.2634 14.3756 14.3756 14.5775 14.5775 14.6909 14.6909 14.7002 14.7002 15.2599 15.2599 15.7739 15.7739 15.7990 15.7990 16.1495 16.1495 16.3297 16.3297 16.3466 16.3466 16.5553 16.5553 16.5693 16.5693 17.0620 17.0620 17.1108 17.1108 17.4473 17.4473 17.4475 17.4475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 1.2229 ( 10221 PWs) bands (ev): -40.7968 -40.7968 -40.7968 -40.7968 -40.7851 -40.7851 -40.7742 -40.7742 -40.7742 -40.7742 -40.7698 -40.7698 -18.4965 -18.4965 -18.4880 -18.4880 -18.4811 -18.4811 -18.4641 -18.4641 -18.4327 -18.4327 -18.4314 -18.4314 -16.5618 -16.5618 -16.5518 -16.5518 -16.5078 -16.5078 -16.4946 -16.4946 -16.4819 -16.4819 -16.4525 -16.4525 -16.2841 -16.2841 -16.2787 -16.2787 -16.2368 -16.2368 -16.2159 -16.2159 -16.1989 -16.1989 -16.1632 -16.1632 -7.6805 -7.6805 -7.0257 -7.0257 -6.6711 -6.6711 -4.7631 -4.7631 -4.5882 -4.5882 -3.9912 -3.9912 -3.7979 -3.7979 -3.4629 -3.4629 -3.3111 -3.3111 -2.8078 -2.8078 0.0050 0.0050 0.0053 0.0053 0.7536 0.7536 0.7553 0.7553 0.8782 0.8782 1.0497 1.0497 1.0807 1.0807 1.0822 1.0822 6.4074 6.4074 6.8681 6.8681 6.8695 6.8695 7.5683 7.5683 8.1076 8.1076 8.1802 8.1802 8.2005 8.2005 8.8185 8.8185 8.9271 8.9271 8.9366 8.9366 9.2600 9.2600 9.2817 9.2817 9.3603 9.3603 9.6406 9.6406 9.6703 9.6703 9.7003 9.7003 9.7068 9.7068 9.9733 9.9733 9.9989 9.9989 10.2414 10.2414 10.2425 10.2425 10.5526 10.5526 10.5602 10.5602 10.5978 10.5978 10.8795 10.8795 11.2527 11.2527 12.5523 12.5523 12.5746 12.5746 12.7256 12.7256 12.7684 12.7684 13.6403 13.6403 13.6407 13.6407 15.0516 15.0516 15.1606 15.1606 15.3679 15.3679 15.4214 15.4214 15.8425 15.8425 15.9317 15.9317 16.2132 16.2132 16.2695 16.2695 16.5038 16.5038 16.5739 16.5739 16.6672 16.6673 16.7602 16.7602 16.7823 16.7823 16.8736 16.8736 17.1859 17.1859 17.1886 17.1886 17.3447 17.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.4745 ev ! total energy = -1154.64851272 Ry Harris-Foulkes estimate = -1154.64851272 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -285.85390715 Ry hartree contribution = 231.36961791 Ry xc contribution = -247.34569433 Ry ewald contribution = -852.81838467 Ry smearing contrib. (-TS) = -0.00014449 Ry convergence has been achieved in 10 iterations Writing output data file Nb3InS4.save init_run : 7.07s CPU 9.57s WALL ( 1 calls) electrons : 197.20s CPU 198.63s WALL ( 1 calls) Called by init_run: wfcinit : 6.45s CPU 6.54s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 171.72s CPU 172.90s WALL ( 11 calls) sum_band : 23.18s CPU 23.37s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.10s WALL ( 11 calls) newd : 2.22s CPU 2.25s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 276 calls) cegterg : 168.52s CPU 169.62s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.70s CPU 2.72s WALL ( 132 calls) addusdens : 0.87s CPU 0.87s WALL ( 11 calls) Called by *egterg: h_psi : 105.46s CPU 106.59s WALL ( 636 calls) s_psi : 12.99s CPU 12.92s WALL ( 636 calls) g_psi : 0.08s CPU 0.08s WALL ( 492 calls) cdiaghg : 43.00s CPU 43.11s WALL ( 612 calls) cegterg:over : 5.38s CPU 5.43s WALL ( 492 calls) cegterg:upda : 3.25s CPU 3.22s WALL ( 492 calls) cegterg:last : 1.28s CPU 1.26s WALL ( 132 calls) cdiaghg:chol : 1.95s CPU 1.94s WALL ( 612 calls) cdiaghg:inve : 1.56s CPU 1.53s WALL ( 612 calls) cdiaghg:para : 3.20s CPU 3.23s WALL ( 1224 calls) Called by h_psi: h_psi:vloc : 88.32s CPU 89.38s WALL ( 636 calls) h_psi:vnl : 17.01s CPU 17.07s WALL ( 636 calls) add_vuspsi : 8.93s CPU 9.01s WALL ( 636 calls) General routines calbec : 10.95s CPU 10.92s WALL ( 768 calls) fft : 0.32s CPU 0.32s WALL ( 335 calls) ffts : 0.04s CPU 0.06s WALL ( 88 calls) fftw : 101.23s CPU 102.34s WALL ( 312336 calls) interpolate : 0.13s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 62.20s CPU 63.23s WALL ( 312759 calls) PWSCF : 3m33.34s CPU 3m44.81s WALL This run was terminated on: 5:35:11 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=