Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:40:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 83 59 17 1853 1122 173 Max 84 60 19 1856 1138 174 Sum 6043 4315 1237 133539 81287 12459 bravais-lattice index = 14 lattice parameter (alat) = 18.1092 a.u. unit-cell volume = 1811.8930 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 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)= 18.109244 celldm(2)= 1.000000 celldm(3)= 0.352291 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 0.352291 ) 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 2.838566 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Cu 11.00 63.54600 Cu( 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 ) ( 0.1761453 ) 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 ) ( 0.1761453 ) 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 ) ( 0.1761453 ) 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 ) ( 0.1761453 ) 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 ) ( 0.1761453 ) 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 ) ( 0.1761453 ) 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 0.4055095), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.8110190), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.2165284), wk = 0.0317460 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3849002 0.4055095), wk = 0.1904762 k( 7) = ( 0.0000000 0.3849002 0.8110190), wk = 0.1904762 k( 8) = ( 0.0000000 0.3849002 1.2165284), wk = 0.1904762 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.5773503 0.4055095), wk = 0.0634921 k( 11) = ( 0.3333333 0.5773503 0.8110190), wk = 0.0634921 k( 12) = ( 0.3333333 0.5773503 1.2165284), 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: 133539 G-vectors FFT dimensions: ( 96, 96, 36) Smooth grid: 81287 G-vectors FFT dimensions: ( 80, 80, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 290, 178) NL pseudopotentials 1.20 Mb ( 145, 544) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.01 Mb ( 1856) G-vector shells 0.01 Mb ( 935) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.15 Mb ( 290, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 2.96 Mb ( 544, 2, 178) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 147.99133, renormalised to 148.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 13.4 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 = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 35.7 secs total energy = -1121.05336400 Ry Harris-Foulkes estimate = -1121.81746916 Ry estimated scf accuracy < 0.99740660 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 4.7 total cpu time spent up to now is 53.8 secs total energy = -1119.62175704 Ry Harris-Foulkes estimate = -1123.74134586 Ry estimated scf accuracy < 19.47356334 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 7.8 total cpu time spent up to now is 74.0 secs total energy = -1121.58774777 Ry Harris-Foulkes estimate = -1121.72225606 Ry estimated scf accuracy < 0.26680737 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 3.0 total cpu time spent up to now is 87.6 secs total energy = -1121.53955809 Ry Harris-Foulkes estimate = -1121.71398950 Ry estimated scf accuracy < 1.09212893 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 3.0 total cpu time spent up to now is 99.3 secs total energy = -1121.67064035 Ry Harris-Foulkes estimate = -1121.69015376 Ry estimated scf accuracy < 0.14887777 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 109.7 secs total energy = -1121.66688489 Ry Harris-Foulkes estimate = -1121.67521316 Ry estimated scf accuracy < 0.06706041 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-05, avg # of iterations = 1.8 total cpu time spent up to now is 119.8 secs total energy = -1121.66455548 Ry Harris-Foulkes estimate = -1121.66844744 Ry estimated scf accuracy < 0.03193637 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 3.8 total cpu time spent up to now is 131.3 secs total energy = -1121.66368802 Ry Harris-Foulkes estimate = -1121.66539129 Ry estimated scf accuracy < 0.00895489 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-06, avg # of iterations = 5.3 total cpu time spent up to now is 144.1 secs total energy = -1121.65971616 Ry Harris-Foulkes estimate = -1121.66853653 Ry estimated scf accuracy < 0.18955438 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-06, avg # of iterations = 2.5 total cpu time spent up to now is 155.0 secs total energy = -1121.66508747 Ry Harris-Foulkes estimate = -1121.66554163 Ry estimated scf accuracy < 0.01137508 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 164.7 secs total energy = -1121.66519367 Ry Harris-Foulkes estimate = -1121.66520182 Ry estimated scf accuracy < 0.00120438 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 175.0 secs total energy = -1121.66515171 Ry Harris-Foulkes estimate = -1121.66519708 Ry estimated scf accuracy < 0.00089531 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 184.7 secs total energy = -1121.66517128 Ry Harris-Foulkes estimate = -1121.66519078 Ry estimated scf accuracy < 0.00060428 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 194.4 secs total energy = -1121.66518306 Ry Harris-Foulkes estimate = -1121.66518399 Ry estimated scf accuracy < 0.00004126 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-08, avg # of iterations = 2.1 total cpu time spent up to now is 204.7 secs total energy = -1121.66518313 Ry Harris-Foulkes estimate = -1121.66518362 Ry estimated scf accuracy < 0.00000790 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-09, avg # of iterations = 3.3 total cpu time spent up to now is 215.8 secs total energy = -1121.66518367 Ry Harris-Foulkes estimate = -1121.66518380 Ry estimated scf accuracy < 0.00001213 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-09, avg # of iterations = 1.1 total cpu time spent up to now is 225.5 secs total energy = -1121.66518358 Ry Harris-Foulkes estimate = -1121.66518370 Ry estimated scf accuracy < 0.00000717 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-09, avg # of iterations = 1.0 total cpu time spent up to now is 235.1 secs total energy = -1121.66518348 Ry Harris-Foulkes estimate = -1121.66518360 Ry estimated scf accuracy < 0.00000316 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 244.8 secs total energy = -1121.66518355 Ry Harris-Foulkes estimate = -1121.66518355 Ry estimated scf accuracy < 0.00000028 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 3.5 total cpu time spent up to now is 256.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10167 PWs) bands (ev): -42.2304 -42.2304 -42.2126 -42.2126 -42.2126 -42.2126 -42.1601 -42.1601 -42.1434 -42.1434 -42.1434 -42.1434 -19.8897 -19.8897 -19.8798 -19.8798 -19.8330 -19.8330 -19.7516 -19.7516 -19.7357 -19.7357 -19.6749 -19.6749 -17.9248 -17.9248 -17.8998 -17.8998 -17.8408 -17.8408 -17.7825 -17.7825 -17.7251 -17.7251 -17.6812 -17.6812 -17.6766 -17.6766 -17.6543 -17.6543 -17.6509 -17.6509 -17.5118 -17.5118 -17.4816 -17.4816 -17.4643 -17.4643 -2.3496 -2.3496 -1.7175 -1.7175 -0.7207 -0.7207 -0.6972 -0.6972 -0.6946 -0.6946 -0.6803 -0.6803 -0.5654 -0.5654 -0.4869 -0.4869 4.9311 4.9311 6.2492 6.2492 6.2552 6.2552 6.5479 6.5479 6.5672 6.5672 6.7094 6.7094 6.7898 6.7898 7.0593 7.0593 7.2776 7.2776 7.2910 7.2910 7.3318 7.3318 7.6282 7.6282 7.9444 7.9444 8.0209 8.0209 8.0772 8.0772 8.6831 8.6831 9.1817 9.1817 9.3133 9.3133 9.3197 9.3197 9.3286 9.3286 9.3949 9.3949 9.6862 9.6862 9.6895 9.6895 10.0001 10.0001 10.1065 10.1065 10.3566 10.3566 10.4510 10.4510 10.5230 10.5230 10.6105 10.6105 10.6372 10.6372 11.1729 11.1729 11.1952 11.1952 11.4097 11.4097 11.6744 11.6744 11.7870 11.7870 11.7926 11.7926 12.1398 12.1398 12.1848 12.1848 12.6988 12.6988 12.7296 12.7296 12.8309 12.8309 12.9224 12.9224 13.0608 13.0608 13.0833 13.0833 13.8276 13.8276 13.8952 13.8952 14.6216 14.6216 14.6382 14.6382 14.6725 14.6725 14.6969 14.6969 14.7300 14.7300 15.0715 15.0716 15.1604 15.1604 15.1849 15.1849 15.2243 15.2243 15.4787 15.4787 15.5268 15.5268 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 0.6540 0.6540 0.2666 0.2666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4055 ( 10148 PWs) bands (ev): -42.2238 -42.2238 -42.2062 -42.2062 -42.2062 -42.2062 -42.1604 -42.1604 -42.1437 -42.1437 -42.1437 -42.1437 -19.8909 -19.8909 -19.8820 -19.8820 -19.8372 -19.8372 -19.7663 -19.7663 -19.7519 -19.7519 -19.6947 -19.6947 -17.9291 -17.9291 -17.9102 -17.9102 -17.8544 -17.8544 -17.7868 -17.7868 -17.7477 -17.7477 -17.6971 -17.6971 -17.6861 -17.6861 -17.6720 -17.6720 -17.6461 -17.6461 -17.5396 -17.5396 -17.4922 -17.4922 -17.4845 -17.4845 -2.1404 -2.1404 -1.6335 -1.6335 -0.6365 -0.6365 -0.6338 -0.6338 -0.6112 -0.6112 -0.5950 -0.5950 -0.5800 -0.5800 -0.4467 -0.4467 5.3640 5.3640 6.4310 6.4310 6.4351 6.4351 6.6501 6.6501 6.6616 6.6616 6.9105 6.9105 6.9163 6.9163 6.9978 6.9978 7.1097 7.1097 7.4012 7.4012 7.4125 7.4125 7.7075 7.7075 7.7985 7.7985 7.8228 7.8228 7.8447 7.8447 8.7241 8.7241 9.0199 9.0199 9.0682 9.0682 9.0832 9.0832 9.1683 9.1683 9.1761 9.1761 9.6270 9.6270 9.6721 9.6721 9.6872 9.6872 9.9706 9.9706 10.0276 10.0276 10.1189 10.1189 10.1566 10.1566 10.1949 10.1949 10.7690 10.7690 11.0953 11.0953 11.3259 11.3259 11.7031 11.7031 11.7764 11.7764 11.8022 11.8022 12.0605 12.0605 12.1181 12.1181 12.2877 12.2877 12.4143 12.4143 12.5539 12.5539 12.6512 12.6512 12.7816 12.7816 12.9900 12.9900 12.9962 12.9962 13.9470 13.9470 14.0085 14.0085 14.3703 14.3703 14.4096 14.4096 14.4233 14.4233 14.8560 14.8560 14.8908 14.8908 14.9914 14.9914 15.3412 15.3412 15.3528 15.3528 15.3940 15.3940 15.3960 15.3961 15.4076 15.4076 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 0.9971 0.9971 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8110 ( 10118 PWs) bands (ev): -42.2068 -42.2068 -42.1898 -42.1898 -42.1898 -42.1898 -42.1630 -42.1630 -42.1465 -42.1465 -42.1465 -42.1465 -19.8918 -19.8918 -19.8847 -19.8847 -19.8441 -19.8441 -19.8052 -19.8052 -19.7944 -19.7944 -19.7454 -19.7454 -17.9429 -17.9429 -17.9339 -17.9339 -17.8822 -17.8822 -17.8146 -17.8146 -17.7951 -17.7951 -17.7637 -17.7637 -17.7088 -17.7088 -17.6670 -17.6670 -17.6258 -17.6258 -17.5879 -17.5879 -17.5281 -17.5281 -17.5157 -17.5157 -1.6309 -1.6309 -1.4880 -1.4880 -0.7569 -0.7569 -0.4346 -0.4346 -0.4155 -0.4155 -0.3771 -0.3771 -0.3629 -0.3629 -0.3086 -0.3086 6.2285 6.2285 6.4917 6.4917 6.5171 6.5171 6.5261 6.5261 6.6409 6.6409 6.7187 6.7187 6.7197 6.7197 7.4749 7.4749 7.5663 7.5663 7.6961 7.6961 7.7169 7.7169 7.7281 7.7281 7.7448 7.7448 7.9968 7.9968 7.9971 7.9971 8.6426 8.6426 8.6505 8.6505 8.6622 8.6622 8.9822 8.9822 9.0952 9.0952 9.1333 9.1333 9.2086 9.2086 9.2807 9.2807 9.2891 9.2891 9.3079 9.3079 9.3417 9.3417 9.3742 9.3742 10.1115 10.1115 10.2867 10.2867 10.8569 10.8569 11.0485 11.0485 11.1211 11.1211 11.2065 11.2065 11.2319 11.2319 11.5859 11.5859 11.6137 11.6137 11.6629 11.6629 11.7148 11.7148 11.7296 11.7296 12.0602 12.0602 13.1886 13.1886 13.5478 13.5478 13.7517 13.7517 13.7649 13.7649 14.0009 14.0009 14.1265 14.1265 14.1570 14.1570 14.5837 14.5837 14.5859 14.5859 14.8748 14.8748 15.0237 15.0237 15.0312 15.0312 15.3405 15.3405 15.5148 15.5148 15.5615 15.5616 15.6059 15.6059 16.2841 16.2842 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.2165 ( 10220 PWs) bands (ev): -42.1875 -42.1875 -42.1720 -42.1720 -42.1708 -42.1708 -42.1708 -42.1708 -42.1552 -42.1552 -42.1552 -42.1552 -19.8820 -19.8820 -19.8757 -19.8757 -19.8512 -19.8512 -19.8434 -19.8434 -19.8374 -19.8374 -19.8024 -19.8024 -17.9506 -17.9506 -17.9472 -17.9472 -17.8867 -17.8867 -17.8587 -17.8587 -17.8502 -17.8502 -17.8441 -17.8441 -17.6848 -17.6848 -17.6602 -17.6602 -17.6070 -17.6070 -17.5886 -17.5886 -17.5745 -17.5745 -17.5486 -17.5486 -1.3888 -1.3888 -1.3303 -1.3303 -0.5797 -0.5797 -0.2673 -0.2673 -0.2467 -0.2467 -0.2365 -0.2365 -0.2104 -0.2104 -0.2067 -0.2067 5.5715 5.5715 5.8216 5.8216 6.4539 6.4539 6.4706 6.4706 6.7175 6.7175 6.7283 6.7283 7.6351 7.6351 7.6410 7.6410 7.7633 7.7633 7.8103 7.8103 7.8124 7.8124 7.8647 7.8647 8.3815 8.3815 8.5014 8.5014 8.5914 8.5914 8.6876 8.6876 8.7693 8.7693 8.7822 8.7822 8.8313 8.8313 9.0155 9.0155 9.0519 9.0519 9.0893 9.0893 9.0920 9.0920 9.1313 9.1313 9.1460 9.1460 9.2949 9.2949 9.3209 9.3209 9.8690 9.8690 9.9398 9.9398 10.2795 10.2795 10.3400 10.3400 10.5082 10.5082 10.5626 10.5626 10.7652 10.7652 11.2112 11.2112 11.2495 11.2495 11.2931 11.2931 11.3111 11.3111 11.9097 11.9097 12.2061 12.2061 13.0061 13.0061 13.5713 13.5713 14.1947 14.1947 14.2041 14.2041 14.3041 14.3041 14.3154 14.3154 14.3459 14.3459 14.7479 14.7479 15.1149 15.1149 15.1835 15.1835 15.1835 15.1835 15.2549 15.2549 15.2607 15.2607 15.4805 15.4805 15.9476 15.9476 16.0339 16.0339 16.5204 16.5204 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 0.9906 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10122 PWs) bands (ev): -42.2271 -42.2271 -42.2171 -42.2171 -42.2125 -42.2125 -42.1556 -42.1556 -42.1462 -42.1462 -42.1433 -42.1433 -19.8864 -19.8864 -19.8762 -19.8762 -19.8491 -19.8491 -19.7442 -19.7442 -19.7227 -19.7227 -19.6860 -19.6860 -17.9183 -17.9183 -17.8986 -17.8986 -17.8640 -17.8640 -17.7609 -17.7609 -17.7210 -17.7210 -17.6885 -17.6885 -17.6795 -17.6795 -17.6530 -17.6530 -17.6507 -17.6507 -17.5043 -17.5043 -17.4847 -17.4847 -17.4702 -17.4702 -2.2318 -2.2318 -1.8724 -1.8724 -0.8794 -0.8794 -0.8708 -0.8708 -0.6093 -0.6093 -0.6021 -0.6021 -0.4282 -0.4282 -0.3901 -0.3901 4.9275 4.9275 5.9385 5.9385 5.9509 5.9509 6.4768 6.4768 6.6726 6.6726 6.7614 6.7614 6.8343 6.8343 6.9421 6.9421 7.4776 7.4776 7.6673 7.6673 7.7922 7.7922 7.8391 7.8391 7.8711 7.8711 7.9236 7.9236 8.3910 8.3910 8.5185 8.5185 9.1005 9.1005 9.2464 9.2464 9.2995 9.2995 9.3654 9.3654 9.5564 9.5564 9.6412 9.6412 9.6967 9.6967 9.7670 9.7670 9.8662 9.8662 10.0169 10.0169 10.3390 10.3390 10.4011 10.4011 10.6986 10.6986 10.7644 10.7644 10.9038 10.9038 11.0824 11.0824 11.1824 11.1824 11.4170 11.4170 11.6167 11.6167 11.9190 11.9190 12.6296 12.6296 12.7330 12.7330 12.8020 12.8020 12.8367 12.8367 12.9225 12.9225 12.9664 12.9664 13.0320 13.0320 13.0612 13.0612 13.5815 13.5815 13.8045 13.8045 14.1215 14.1215 14.4057 14.4057 14.6024 14.6024 14.7493 14.7493 14.9959 14.9959 15.0879 15.0879 15.2483 15.2483 15.3307 15.3307 15.3733 15.3733 15.5460 15.5460 15.7327 15.7327 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 0.9995 0.9995 0.9404 0.9404 0.6485 0.6485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4055 ( 10166 PWs) bands (ev): -42.2208 -42.2208 -42.2109 -42.2109 -42.2062 -42.2062 -42.1560 -42.1560 -42.1466 -42.1466 -42.1438 -42.1438 -19.8881 -19.8881 -19.8784 -19.8784 -19.8527 -19.8527 -19.7596 -19.7596 -19.7393 -19.7393 -19.7049 -19.7049 -17.9240 -17.9240 -17.9118 -17.9118 -17.8645 -17.8645 -17.7756 -17.7756 -17.7528 -17.7528 -17.6943 -17.6943 -17.6843 -17.6843 -17.6778 -17.6778 -17.6433 -17.6433 -17.5306 -17.5306 -17.5023 -17.5023 -17.4845 -17.4845 -2.0405 -2.0405 -1.7497 -1.7497 -0.7941 -0.7941 -0.7675 -0.7675 -0.6096 -0.6096 -0.5321 -0.5321 -0.4091 -0.4091 -0.3569 -0.3569 5.3608 5.3608 6.1764 6.1764 6.1892 6.1892 6.6226 6.6226 6.8580 6.8580 6.8917 6.8917 6.9137 6.9137 6.9829 6.9829 7.2234 7.2234 7.4928 7.4928 7.5408 7.5408 7.7867 7.7867 7.9215 7.9215 7.9812 7.9812 8.2981 8.2981 8.5579 8.5579 8.6598 8.6598 8.9552 8.9552 8.9760 8.9760 9.1943 9.1943 9.2715 9.2715 9.3410 9.3410 9.5617 9.5617 9.7846 9.7846 9.8201 9.8201 9.9868 9.9868 10.0961 10.0961 10.2038 10.2038 10.3558 10.3558 10.9660 10.9660 11.0961 11.0961 11.3275 11.3275 11.5489 11.5489 11.5726 11.5726 11.7614 11.7614 12.0834 12.0834 12.2941 12.2941 12.3265 12.3265 12.4217 12.4217 12.5859 12.5859 12.6551 12.6551 12.7191 12.7191 13.0057 13.0057 13.1063 13.1063 13.6838 13.6838 13.8675 13.8675 14.0467 14.0467 14.4628 14.4628 14.6619 14.6619 14.7927 14.7927 14.9517 14.9517 15.1798 15.1798 15.2660 15.2660 15.3304 15.3304 15.4629 15.4629 15.5428 15.5428 15.7938 15.7938 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 0.9909 0.9909 0.0626 0.0626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8110 ( 10180 PWs) bands (ev): -42.2044 -42.2044 -42.1950 -42.1950 -42.1899 -42.1899 -42.1584 -42.1584 -42.1493 -42.1493 -42.1466 -42.1466 -19.8898 -19.8898 -19.8812 -19.8812 -19.8589 -19.8589 -19.8001 -19.8001 -19.7821 -19.7821 -19.7537 -19.7537 -17.9398 -17.9398 -17.9344 -17.9344 -17.8804 -17.8804 -17.8177 -17.8177 -17.8064 -17.8064 -17.7586 -17.7586 -17.6997 -17.6997 -17.6751 -17.6751 -17.6228 -17.6228 -17.5758 -17.5758 -17.5437 -17.5437 -17.5116 -17.5116 -1.5963 -1.5963 -1.5144 -1.5144 -0.7051 -0.7051 -0.5601 -0.5601 -0.4949 -0.4949 -0.3701 -0.3701 -0.2986 -0.2986 -0.2369 -0.2369 6.2945 6.2945 6.4537 6.4537 6.5377 6.5377 6.5902 6.5902 6.6184 6.6184 6.7377 6.7377 6.7877 6.7877 7.3791 7.3791 7.4617 7.4617 7.5358 7.5358 7.5853 7.5853 7.7775 7.7775 7.9674 7.9674 8.0225 8.0225 8.1355 8.1355 8.4010 8.4010 8.5066 8.5066 8.6297 8.6297 8.7959 8.7959 8.9685 8.9685 9.0284 9.0284 9.0353 9.0353 9.2961 9.2961 9.4590 9.4590 9.5778 9.5778 9.6901 9.6901 9.7825 9.7825 10.0661 10.0661 10.2401 10.2401 10.8614 10.8614 11.0631 11.0631 11.1156 11.1156 11.1798 11.1798 11.2470 11.2470 11.4286 11.4286 11.5073 11.5073 11.6963 11.6963 11.7637 11.7637 11.7952 11.7952 12.3771 12.3771 13.0368 13.0368 13.0879 13.0879 13.3160 13.3160 13.5911 13.5911 14.0409 14.0409 14.1018 14.1018 14.3332 14.3332 14.5978 14.5978 14.6644 14.6644 14.9942 14.9942 15.1918 15.1918 15.3970 15.3970 15.4361 15.4361 15.5309 15.5309 15.7345 15.7346 15.8310 15.8310 16.0402 16.0405 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 0.9171 0.9171 0.2057 0.2057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.2165 ( 10204 PWs) bands (ev): -42.1858 -42.1858 -42.1788 -42.1788 -42.1707 -42.1707 -42.1638 -42.1638 -42.1570 -42.1570 -42.1552 -42.1552 -19.8807 -19.8807 -19.8736 -19.8736 -19.8599 -19.8599 -19.8465 -19.8465 -19.8242 -19.8242 -19.8071 -19.8071 -17.9454 -17.9454 -17.9425 -17.9425 -17.8881 -17.8881 -17.8711 -17.8711 -17.8604 -17.8604 -17.8359 -17.8359 -17.6738 -17.6738 -17.6540 -17.6540 -17.6174 -17.6174 -17.5912 -17.5912 -17.5769 -17.5769 -17.5443 -17.5443 -1.3732 -1.3732 -1.3385 -1.3385 -0.5482 -0.5482 -0.3984 -0.3984 -0.2535 -0.2535 -0.2401 -0.2401 -0.1714 -0.1714 -0.1426 -0.1426 5.5177 5.5177 5.6604 5.6604 6.4160 6.4160 6.5745 6.5745 6.8317 6.8317 6.9304 6.9304 7.5697 7.5697 7.6728 7.6728 7.8737 7.8737 7.9220 7.9220 7.9538 7.9538 8.0768 8.0768 8.3675 8.3675 8.3818 8.3818 8.4275 8.4275 8.4838 8.4838 8.5013 8.5013 8.6325 8.6325 8.7427 8.7427 8.8245 8.8245 8.9761 8.9761 9.0595 9.0595 9.1126 9.1126 9.2278 9.2278 9.3163 9.3163 9.4012 9.4012 9.4508 9.4508 9.8978 9.8978 9.9666 9.9666 10.2684 10.2684 10.2957 10.2957 10.4597 10.4597 10.5539 10.5539 10.7593 10.7593 11.1833 11.1833 11.2443 11.2443 11.3153 11.3153 11.3774 11.3774 12.0893 12.0893 12.2929 12.2929 12.7055 12.7055 13.4763 13.4763 14.1006 14.1006 14.1957 14.1957 14.2621 14.2621 14.3056 14.3056 14.5381 14.5381 14.9141 14.9141 15.0862 15.0862 15.2250 15.2250 15.2734 15.2735 15.3278 15.3278 15.3515 15.3515 15.6265 15.6265 15.7485 15.7485 15.9871 15.9871 16.1340 16.1341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10182 PWs) bands (ev): -42.2225 -42.2225 -42.2225 -42.2225 -42.2128 -42.2128 -42.1508 -42.1508 -42.1508 -42.1508 -42.1433 -42.1433 -19.8854 -19.8854 -19.8690 -19.8690 -19.8612 -19.8612 -19.7430 -19.7430 -19.7056 -19.7056 -19.7005 -19.7005 -17.9140 -17.9140 -17.8964 -17.8964 -17.8759 -17.8759 -17.7528 -17.7528 -17.7149 -17.7149 -17.6972 -17.6972 -17.6795 -17.6795 -17.6525 -17.6525 -17.6508 -17.6508 -17.4989 -17.4989 -17.4868 -17.4868 -17.4742 -17.4742 -2.0617 -2.0617 -2.0586 -2.0586 -0.9864 -0.9864 -0.7682 -0.7682 -0.7658 -0.7658 -0.4222 -0.4222 -0.4089 -0.4089 -0.3982 -0.3982 4.9242 4.9242 5.6967 5.6967 6.2342 6.2342 6.2429 6.2429 6.5355 6.5355 6.6738 6.6738 6.7655 6.7655 7.4482 7.4482 7.4668 7.4668 7.7387 7.7387 7.7390 7.7390 7.9688 7.9688 8.1240 8.1240 8.1688 8.1688 8.1806 8.1806 8.5560 8.5560 8.5695 8.5695 9.1585 9.1585 9.2852 9.2852 9.6963 9.6963 9.7011 9.7011 9.7723 9.7723 9.7743 9.7743 9.8199 9.8199 9.8334 9.8334 9.9804 9.9804 10.0764 10.0764 10.4150 10.4150 10.4169 10.4169 10.7160 10.7160 10.7185 10.7185 10.7835 10.7835 11.1792 11.1792 11.4151 11.4151 11.4786 11.4786 12.4978 12.4978 12.5497 12.5497 12.8799 12.8799 12.8800 12.8800 12.8992 12.8992 12.9224 12.9224 12.9471 12.9471 12.9856 12.9856 13.0611 13.0611 13.7336 13.7336 13.7839 13.7839 13.9433 13.9433 14.0314 14.0314 14.7840 14.7840 14.8382 14.8382 15.1134 15.1134 15.1319 15.1319 15.1975 15.1975 15.3568 15.3568 15.3896 15.3896 15.6604 15.6604 15.6818 15.6818 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 0.9999 0.9999 0.9979 0.9979 0.6491 0.6491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4055 ( 10158 PWs) bands (ev): -42.2161 -42.2161 -42.2161 -42.2161 -42.2063 -42.2063 -42.1509 -42.1509 -42.1509 -42.1509 -42.1438 -42.1438 -19.8872 -19.8872 -19.8714 -19.8714 -19.8642 -19.8642 -19.7586 -19.7586 -19.7231 -19.7231 -19.7185 -19.7185 -17.9194 -17.9194 -17.9146 -17.9146 -17.8689 -17.8689 -17.7697 -17.7697 -17.7560 -17.7560 -17.6931 -17.6931 -17.6843 -17.6843 -17.6795 -17.6795 -17.6423 -17.6423 -17.5229 -17.5229 -17.5100 -17.5100 -17.4851 -17.4851 -1.9000 -1.9000 -1.8975 -1.8975 -0.8705 -0.8705 -0.7130 -0.7130 -0.7073 -0.7073 -0.4222 -0.4222 -0.4056 -0.4056 -0.3346 -0.3346 5.3575 5.3575 5.9859 5.9859 6.3977 6.3977 6.4008 6.4008 6.7191 6.7191 6.8808 6.8808 6.9745 6.9745 7.2480 7.2480 7.2518 7.2518 7.4432 7.4432 7.6922 7.6922 7.7059 7.7059 8.1419 8.1419 8.1853 8.1853 8.1979 8.1979 8.5186 8.5186 8.5383 8.5383 8.8608 8.8608 9.0893 9.0893 9.0936 9.0936 9.1148 9.1148 9.4365 9.4365 9.4413 9.4413 9.7589 9.7589 9.8565 9.8565 9.9971 9.9971 10.0287 10.0287 10.3468 10.3468 10.3805 10.3805 10.9087 10.9087 11.0982 11.0982 11.3305 11.3305 11.4646 11.4646 11.5501 11.5501 11.5673 11.5673 12.2961 12.2961 12.3760 12.3760 12.4035 12.4035 12.4917 12.4917 12.5108 12.5108 12.6602 12.6602 12.8107 12.8107 12.8606 12.8606 13.0678 13.0678 13.6693 13.6693 13.7759 13.7759 13.8249 13.8249 14.4979 14.4979 14.8816 14.8816 14.8955 14.8955 14.9977 14.9978 15.0203 15.0203 15.1874 15.1874 15.5787 15.5787 15.6077 15.6083 15.6159 15.6163 15.8438 15.8452 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 0.5319 0.5319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8110 ( 10203 PWs) bands (ev): -42.2002 -42.2002 -42.2002 -42.2002 -42.1901 -42.1901 -42.1534 -42.1534 -42.1534 -42.1534 -42.1467 -42.1467 -19.8892 -19.8892 -19.8752 -19.8752 -19.8689 -19.8689 -19.7996 -19.7996 -19.7681 -19.7681 -19.7649 -19.7649 -17.9391 -17.9391 -17.9334 -17.9334 -17.8799 -17.8799 -17.8175 -17.8175 -17.8128 -17.8128 -17.7567 -17.7567 -17.6923 -17.6923 -17.6824 -17.6824 -17.6206 -17.6206 -17.5646 -17.5646 -17.5560 -17.5560 -17.5108 -17.5108 -1.5536 -1.5536 -1.5530 -1.5530 -0.6202 -0.6202 -0.6148 -0.6148 -0.5873 -0.5873 -0.3270 -0.3270 -0.3116 -0.3116 -0.2100 -0.2100 6.3989 6.3989 6.3993 6.3993 6.5125 6.5125 6.5876 6.5876 6.7078 6.7078 6.7083 6.7083 6.7810 6.7810 7.2542 7.2542 7.4715 7.4715 7.5675 7.5675 7.6349 7.6349 7.6418 7.6418 8.0619 8.0619 8.0739 8.0739 8.1842 8.1842 8.3010 8.3010 8.5488 8.5488 8.5550 8.5550 8.7158 8.7158 8.8378 8.8378 8.8524 8.8524 9.2417 9.2417 9.2479 9.2479 9.6172 9.6172 9.6822 9.6822 9.7141 9.7141 9.9230 9.9230 10.0307 10.0307 10.2136 10.2136 10.8668 10.8668 11.0734 11.0734 11.1196 11.1196 11.1997 11.1997 11.2435 11.2435 11.3921 11.3921 11.5509 11.5509 11.5711 11.5711 11.7543 11.7543 11.8432 11.8432 12.7335 12.7335 12.7484 12.7484 13.1387 13.1387 13.1407 13.1407 13.3288 13.3288 13.8738 13.8738 14.2186 14.2186 14.2203 14.2203 14.8055 14.8055 14.9616 14.9616 14.9987 14.9987 15.1670 15.1670 15.1771 15.1771 15.4118 15.4118 15.7309 15.7309 15.7892 15.7892 15.8257 15.8257 16.1523 16.1524 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 0.0062 0.0062 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.2165 ( 10203 PWs) bands (ev): -42.1828 -42.1828 -42.1828 -42.1828 -42.1707 -42.1707 -42.1598 -42.1598 -42.1598 -42.1598 -42.1553 -42.1553 -19.8801 -19.8801 -19.8713 -19.8713 -19.8646 -19.8646 -19.8470 -19.8470 -19.8152 -19.8152 -19.8139 -19.8139 -17.9457 -17.9457 -17.9355 -17.9355 -17.8915 -17.8915 -17.8759 -17.8759 -17.8643 -17.8643 -17.8333 -17.8333 -17.6632 -17.6632 -17.6579 -17.6579 -17.6174 -17.6174 -17.5973 -17.5973 -17.5768 -17.5768 -17.5424 -17.5424 -1.3543 -1.3543 -1.3539 -1.3539 -0.4852 -0.4852 -0.4841 -0.4841 -0.3034 -0.3034 -0.1735 -0.1735 -0.1569 -0.1569 -0.1545 -0.1545 5.5434 5.5434 5.5445 5.5445 6.3509 6.3509 6.7896 6.7896 6.8776 6.8776 6.8983 6.8983 7.6888 7.6888 7.7039 7.7039 7.7441 7.7441 8.0403 8.0403 8.0495 8.0495 8.0651 8.0651 8.3564 8.3564 8.3715 8.3715 8.4006 8.4006 8.4189 8.4189 8.4886 8.4886 8.5405 8.5405 8.6360 8.6360 8.8154 8.8154 8.8157 8.8157 9.0975 9.0975 9.1083 9.1083 9.1708 9.1708 9.3875 9.3875 9.4181 9.4181 9.5890 9.5890 9.8956 9.8956 9.9588 9.9588 10.2659 10.2659 10.2709 10.2709 10.4330 10.4330 10.5486 10.5486 10.7548 10.7548 11.2048 11.2048 11.2874 11.2874 11.3123 11.3123 11.3148 11.3148 12.2120 12.2120 12.4569 12.4569 12.4649 12.4649 13.4462 13.4462 14.1123 14.1123 14.1441 14.1441 14.1609 14.1609 14.2767 14.2767 14.7828 14.7828 14.7860 14.7860 15.1996 15.1996 15.2103 15.2103 15.3608 15.3608 15.4251 15.4251 15.4569 15.4569 15.5450 15.5450 15.8112 15.8112 15.8127 15.8127 16.1804 16.1804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.0695 ev ! total energy = -1121.66518356 Ry Harris-Foulkes estimate = -1121.66518356 Ry estimated scf accuracy < 1.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -323.23377363 Ry hartree contribution = 254.09038197 Ry xc contribution = -243.06333771 Ry ewald contribution = -809.45769111 Ry smearing contrib. (-TS) = -0.00076307 Ry convergence has been achieved in 20 iterations Writing output data file Nb3CuS4.save init_run : 6.14s CPU 6.31s WALL ( 1 calls) electrons : 240.93s CPU 242.65s WALL ( 1 calls) Called by init_run: wfcinit : 5.14s CPU 5.25s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 200.18s CPU 201.42s WALL ( 21 calls) sum_band : 36.26s CPU 36.66s WALL ( 21 calls) v_of_rho : 0.16s CPU 0.18s WALL ( 21 calls) v_h : 0.01s CPU 0.02s WALL ( 21 calls) v_xc : 0.15s CPU 0.16s WALL ( 21 calls) newd : 4.23s CPU 4.26s WALL ( 21 calls) mix_rho : 0.14s CPU 0.14s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.30s WALL ( 516 calls) cegterg : 193.91s CPU 195.05s WALL ( 252 calls) Called by sum_band: sum_band:bec : 5.17s CPU 5.18s WALL ( 252 calls) addusdens : 1.66s CPU 1.65s WALL ( 21 calls) Called by *egterg: h_psi : 126.44s CPU 127.48s WALL ( 934 calls) s_psi : 19.44s CPU 19.37s WALL ( 934 calls) g_psi : 0.10s CPU 0.11s WALL ( 670 calls) cdiaghg : 36.81s CPU 36.94s WALL ( 910 calls) cegterg:over : 5.57s CPU 5.57s WALL ( 670 calls) cegterg:upda : 3.43s CPU 3.37s WALL ( 670 calls) cegterg:last : 1.80s CPU 1.84s WALL ( 252 calls) cdiaghg:chol : 1.87s CPU 1.87s WALL ( 910 calls) cdiaghg:inve : 1.42s CPU 1.45s WALL ( 910 calls) cdiaghg:para : 2.86s CPU 2.85s WALL ( 1820 calls) Called by h_psi: h_psi:vloc : 100.61s CPU 101.61s WALL ( 934 calls) h_psi:vnl : 25.70s CPU 25.71s WALL ( 934 calls) add_vuspsi : 13.99s CPU 14.04s WALL ( 934 calls) General routines calbec : 16.81s CPU 16.79s WALL ( 1186 calls) fft : 0.40s CPU 0.44s WALL ( 645 calls) ffts : 0.10s CPU 0.09s WALL ( 168 calls) fftw : 118.75s CPU 120.06s WALL ( 496984 calls) interpolate : 0.19s CPU 0.21s WALL ( 168 calls) Parallel routines fft_scatter : 68.02s CPU 69.01s WALL ( 497797 calls) PWSCF : 4m14.42s CPU 4m22.32s WALL This run was terminated on: 16:45: 9 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=