Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 167 119 34 3706 2251 344 Max 169 120 35 3707 2264 346 Sum 6031 4315 1237 133443 81215 12435 bravais-lattice index = 14 lattice parameter (alat) = 18.0922 a.u. unit-cell volume = 1809.5627 (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)= 18.092237 celldm(2)= 1.000000 celldm(3)= 0.352831 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 0.352831 ) 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 2.834221 ) 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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) Ag 11.00 107.86820 Ag( 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 ) ( -0.1764153 ) 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 ) ( -0.1764153 ) 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 ) ( -0.1764153 ) 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 ) ( 0.1764153 ) 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 ) ( 0.1764153 ) 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 ) ( 0.1764153 ) 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 0.4048888), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.8097776), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.2146663), wk = 0.0317460 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3849002 0.4048888), wk = 0.1904762 k( 7) = ( 0.0000000 0.3849002 0.8097776), wk = 0.1904762 k( 8) = ( 0.0000000 0.3849002 1.2146663), wk = 0.1904762 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.5773503 0.4048888), wk = 0.0634921 k( 11) = ( 0.3333333 0.5773503 0.8097776), wk = 0.0634921 k( 12) = ( 0.3333333 0.5773503 1.2146663), 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: 133443 G-vectors FFT dimensions: ( 96, 96, 36) Smooth grid: 81215 G-vectors FFT dimensions: ( 80, 80, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.55 Mb ( 570, 178) NL pseudopotentials 2.37 Mb ( 285, 544) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3707) G-vector shells 0.01 Mb ( 1706) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.19 Mb ( 570, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 2.96 Mb ( 544, 2, 178) 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 147.99099, renormalised to 148.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 73.8 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 total cpu time spent up to now is 22.5 secs total energy = -1041.47397369 Ry Harris-Foulkes estimate = -1043.60359854 Ry estimated scf accuracy < 2.53513655 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 4.4 total cpu time spent up to now is 42.5 secs total energy = -1038.10032072 Ry Harris-Foulkes estimate = -1049.82167225 Ry estimated scf accuracy < 54.12971502 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 6.7 total cpu time spent up to now is 64.5 secs total energy = -1043.22350162 Ry Harris-Foulkes estimate = -1043.46253139 Ry estimated scf accuracy < 0.59544521 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 3.5 total cpu time spent up to now is 77.6 secs total energy = -1043.31443277 Ry Harris-Foulkes estimate = -1043.32726470 Ry estimated scf accuracy < 0.03072985 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 7.5 total cpu time spent up to now is 98.1 secs total energy = -1043.30441064 Ry Harris-Foulkes estimate = -1043.32653308 Ry estimated scf accuracy < 0.09920221 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 4.1 total cpu time spent up to now is 110.6 secs total energy = -1043.31773637 Ry Harris-Foulkes estimate = -1043.33657278 Ry estimated scf accuracy < 0.21167112 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.6 total cpu time spent up to now is 121.5 secs total energy = -1043.32219731 Ry Harris-Foulkes estimate = -1043.32338987 Ry estimated scf accuracy < 0.01091586 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-06, avg # of iterations = 2.4 total cpu time spent up to now is 132.0 secs total energy = -1043.32256694 Ry Harris-Foulkes estimate = -1043.32269176 Ry estimated scf accuracy < 0.00113425 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-07, avg # of iterations = 5.1 total cpu time spent up to now is 144.5 secs total energy = -1043.32264043 Ry Harris-Foulkes estimate = -1043.32264679 Ry estimated scf accuracy < 0.00007154 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 3.2 total cpu time spent up to now is 155.6 secs total energy = -1043.32264318 Ry Harris-Foulkes estimate = -1043.32264478 Ry estimated scf accuracy < 0.00000881 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-09, avg # of iterations = 3.6 total cpu time spent up to now is 168.4 secs total energy = -1043.32264433 Ry Harris-Foulkes estimate = -1043.32264461 Ry estimated scf accuracy < 0.00000252 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 1.4 total cpu time spent up to now is 178.3 secs total energy = -1043.32264433 Ry Harris-Foulkes estimate = -1043.32264442 Ry estimated scf accuracy < 0.00000037 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 3.7 total cpu time spent up to now is 191.4 secs total energy = -1043.32264440 Ry Harris-Foulkes estimate = -1043.32264441 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-11, avg # of iterations = 1.9 total cpu time spent up to now is 201.6 secs total energy = -1043.32264440 Ry Harris-Foulkes estimate = -1043.32264441 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 211.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10179 PWs) bands (ev): -41.3181 -41.3181 -41.2998 -41.2998 -41.2998 -41.2998 -41.2447 -41.2447 -41.2274 -41.2274 -41.2274 -41.2274 -18.9849 -18.9849 -18.9747 -18.9747 -18.9266 -18.9266 -18.8415 -18.8415 -18.8253 -18.8253 -18.7632 -18.7632 -17.0236 -17.0236 -16.9983 -16.9983 -16.9384 -16.9384 -16.8745 -16.8745 -16.8173 -16.8173 -16.7748 -16.7748 -16.7705 -16.7705 -16.7462 -16.7462 -16.7417 -16.7417 -16.6004 -16.6004 -16.5692 -16.5692 -16.5534 -16.5534 -2.5060 -2.5060 -1.4902 -1.4902 -0.8254 -0.8254 -0.4636 -0.4636 -0.2802 -0.2802 0.0825 0.0825 0.1043 0.1043 0.1197 0.1197 0.1377 0.1377 0.2575 0.2575 0.3368 0.3368 5.3730 5.3730 5.7569 5.7569 7.1089 7.1089 7.1150 7.1150 7.3824 7.3824 7.4718 7.4718 7.4724 7.4724 7.9891 7.9891 7.9907 7.9907 8.1329 8.1329 8.4833 8.4833 8.7948 8.7948 8.9854 8.9854 9.0572 9.0572 9.1205 9.1205 9.4940 9.4940 9.5442 9.5442 9.9342 9.9342 10.1199 10.1199 10.1255 10.1255 10.5266 10.5266 10.5267 10.5267 10.5362 10.5362 10.5495 10.5495 11.1395 11.1395 11.2826 11.2826 11.2957 11.2957 11.3584 11.3584 11.4656 11.4656 12.0081 12.0081 12.5624 12.5624 12.6605 12.6605 12.6645 12.6645 13.0006 13.0006 13.0439 13.0439 13.5575 13.5575 13.5881 13.5881 13.6481 13.6481 13.6572 13.6572 13.9971 13.9971 14.0852 14.0852 14.7202 14.7202 14.7879 14.7879 15.2265 15.2265 15.4266 15.4266 15.5118 15.5118 15.6013 15.6013 15.6269 15.6269 15.9790 15.9790 16.0432 16.0432 16.0820 16.0820 16.0850 16.0850 16.2670 16.2670 16.3314 16.3314 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 0.0363 0.0363 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 k = 0.0000 0.0000 0.4049 ( 10124 PWs) bands (ev): -41.3113 -41.3113 -41.2931 -41.2931 -41.2931 -41.2931 -41.2451 -41.2451 -41.2277 -41.2277 -41.2277 -41.2277 -18.9860 -18.9860 -18.9767 -18.9767 -18.9306 -18.9306 -18.8565 -18.8565 -18.8419 -18.8419 -18.7833 -18.7833 -17.0282 -17.0282 -17.0090 -17.0090 -16.9524 -16.9524 -16.8787 -16.8787 -16.8405 -16.8405 -16.7905 -16.7905 -16.7781 -16.7781 -16.7651 -16.7651 -16.7367 -16.7367 -16.6281 -16.6281 -16.5795 -16.5795 -16.5735 -16.5735 -1.5314 -1.5314 -1.2635 -1.2635 -0.7410 -0.7410 -0.0075 -0.0075 0.1384 0.1384 0.1694 0.1694 0.1846 0.1846 0.1985 0.1985 0.2419 0.2419 0.3087 0.3087 0.3741 0.3741 5.5242 5.5242 5.9145 5.9145 7.2849 7.2849 7.2883 7.2883 7.4041 7.4041 7.5468 7.5468 7.5476 7.5476 7.9484 7.9484 8.1036 8.1036 8.1096 8.1096 8.4611 8.4611 8.6330 8.6330 8.7694 8.7694 8.7774 8.7774 8.8037 8.8037 9.2634 9.2634 9.5820 9.5820 9.8470 9.8470 10.0189 10.0189 10.0198 10.0198 10.1508 10.1508 10.1811 10.1811 10.3454 10.3454 10.5245 10.5245 10.5385 10.5385 10.8529 10.8529 10.9992 10.9992 11.0442 11.0442 11.4715 11.4715 12.1968 12.1968 12.5299 12.5299 12.5354 12.5354 12.6544 12.6544 12.6652 12.6652 12.9216 12.9216 12.9766 12.9766 13.1229 13.1229 13.5521 13.5521 13.6614 13.6614 13.8358 13.8358 13.8416 13.8416 14.8354 14.8354 14.8969 14.8969 15.2432 15.2432 15.2803 15.2803 15.2908 15.2908 15.6762 15.6762 15.7602 15.7602 15.9068 15.9068 16.1887 16.1887 16.2579 16.2579 16.2729 16.2729 16.3041 16.3041 16.3183 16.3183 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 0.9998 0.9998 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8098 ( 10112 PWs) bands (ev): -41.2940 -41.2940 -41.2763 -41.2763 -41.2763 -41.2763 -41.2482 -41.2482 -41.2310 -41.2310 -41.2310 -41.2310 -18.9862 -18.9862 -18.9789 -18.9789 -18.9372 -18.9372 -18.8963 -18.8963 -18.8853 -18.8853 -18.8352 -18.8352 -17.0418 -17.0418 -17.0327 -17.0327 -16.9798 -16.9798 -16.9074 -16.9074 -16.8887 -16.8887 -16.8569 -16.8569 -16.8013 -16.8013 -16.7597 -16.7597 -16.7154 -16.7154 -16.6761 -16.6761 -16.6170 -16.6170 -16.6030 -16.6030 -0.7588 -0.7588 -0.6001 -0.6001 0.0364 0.0364 0.3689 0.3689 0.3868 0.3868 0.4190 0.4190 0.4338 0.4338 0.5085 0.5085 1.2106 1.2106 1.4263 1.4263 1.6604 1.6604 5.9492 5.9492 6.3576 6.3576 7.1058 7.1058 7.3287 7.3287 7.3791 7.3791 7.3865 7.3865 7.5211 7.5211 7.5306 7.5306 8.1487 8.1487 8.2915 8.2915 8.3433 8.3433 8.4242 8.4242 8.5340 8.5340 8.6719 8.6719 8.8774 8.8774 8.8946 8.8946 9.4400 9.4400 9.4865 9.4865 9.4946 9.4946 9.6051 9.6051 9.7481 9.7481 9.8278 9.8278 9.8772 9.8772 10.0371 10.0371 10.0531 10.0531 10.0666 10.0666 10.2717 10.2717 10.2930 10.2930 10.3014 10.3014 10.3643 10.3643 11.5679 11.5679 12.0263 12.0263 12.4184 12.4184 12.4430 12.4430 12.5094 12.5094 12.5638 12.5638 12.9072 12.9072 14.0693 14.0693 14.4365 14.4365 14.5928 14.5928 14.6071 14.6071 14.8994 14.8994 14.9876 14.9876 15.0165 15.0165 15.4601 15.4601 15.4611 15.4611 15.7820 15.7820 15.8613 15.8613 15.8810 15.8810 16.4280 16.4280 16.4657 16.4657 16.5245 16.5245 16.6689 16.6689 17.1684 17.1684 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 1.2147 ( 10184 PWs) bands (ev): -41.2740 -41.2740 -41.2577 -41.2577 -41.2565 -41.2565 -41.2565 -41.2565 -41.2403 -41.2403 -41.2403 -41.2403 -18.9755 -18.9755 -18.9690 -18.9690 -18.9436 -18.9436 -18.9355 -18.9355 -18.9297 -18.9297 -18.8936 -18.8936 -17.0484 -17.0484 -17.0450 -17.0450 -16.9830 -16.9830 -16.9529 -16.9529 -16.9447 -16.9447 -16.9387 -16.9387 -16.7764 -16.7764 -16.7519 -16.7519 -16.6958 -16.6958 -16.6773 -16.6773 -16.6636 -16.6636 -16.6364 -16.6364 -0.5090 -0.5090 -0.4455 -0.4455 0.2217 0.2217 0.5485 0.5485 0.5571 0.5571 0.5664 0.5664 0.5917 0.5917 0.5959 0.5959 3.5832 3.5832 3.8657 3.8657 4.7843 4.7843 6.2655 6.2655 6.3828 6.3828 6.4496 6.4496 6.7015 6.7015 6.7857 6.7857 6.9885 6.9885 7.3412 7.3412 7.3574 7.3574 7.3713 7.3713 7.5573 7.5573 7.6701 7.6701 7.8739 7.8739 7.9708 7.9708 8.5584 8.5584 8.5694 8.5694 8.5793 8.5793 8.7491 8.7491 8.7629 8.7629 8.9293 8.9293 9.5233 9.5233 9.6652 9.6652 9.6746 9.6746 9.7447 9.7447 9.8280 9.8280 9.9085 9.9085 9.9276 9.9276 10.0419 10.0419 10.1451 10.1451 10.1556 10.1556 10.2895 10.2895 10.3112 10.3112 12.0432 12.0432 12.0793 12.0793 12.1161 12.1161 12.1276 12.1276 13.0010 13.0010 13.0599 13.0599 13.9787 13.9787 15.0363 15.0363 15.0376 15.0376 15.1364 15.1364 15.1691 15.1691 15.1799 15.1799 15.4050 15.4050 15.6761 15.6761 15.9985 15.9985 16.0519 16.0519 16.0542 16.0542 16.1378 16.1378 16.1418 16.1418 16.4529 16.4529 16.8338 16.8338 16.9201 16.9201 17.3568 17.3568 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 0.1269 0.1269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10120 PWs) bands (ev): -41.3147 -41.3147 -41.3043 -41.3043 -41.2996 -41.2996 -41.2401 -41.2401 -41.2302 -41.2302 -41.2272 -41.2272 -18.9815 -18.9815 -18.9710 -18.9710 -18.9431 -18.9431 -18.8340 -18.8340 -18.8121 -18.8121 -18.7745 -18.7745 -17.0168 -17.0168 -16.9968 -16.9968 -16.9616 -16.9616 -16.8533 -16.8533 -16.8137 -16.8137 -16.7818 -16.7818 -16.7732 -16.7732 -16.7448 -16.7448 -16.7418 -16.7418 -16.5927 -16.5927 -16.5727 -16.5727 -16.5590 -16.5590 -2.5050 -2.5050 -1.3687 -1.3687 -0.9930 -0.9930 -0.4616 -0.4616 -0.2772 -0.2772 -0.0748 -0.0748 -0.0666 -0.0666 0.2075 0.2075 0.2174 0.2174 0.3918 0.3918 0.4326 0.4326 5.3700 5.3700 5.7513 5.7513 6.7431 6.7431 6.7919 6.7919 7.1417 7.1417 7.6059 7.6059 7.6988 7.6988 8.2311 8.2311 8.5177 8.5177 8.5626 8.5626 8.6657 8.6657 8.6895 8.6895 8.9249 8.9249 8.9893 8.9893 9.3822 9.3822 9.4190 9.4190 9.4972 9.4972 9.9998 9.9998 10.0290 10.0290 10.1051 10.1051 10.2687 10.2687 10.3690 10.3690 10.5239 10.5239 10.6000 10.6000 10.6257 10.6257 11.1513 11.1513 11.2229 11.2229 11.5114 11.5114 11.5993 11.5993 11.6520 11.6520 11.9524 11.9524 12.4893 12.4893 12.7952 12.7952 13.4934 13.4934 13.5887 13.5887 13.6404 13.6404 13.6572 13.6572 13.6792 13.6792 13.8196 13.8196 13.9874 13.9874 13.9979 13.9979 14.4260 14.4260 14.6569 14.6569 14.9448 14.9448 15.3072 15.3072 15.4800 15.4800 15.5147 15.5147 15.8301 15.8301 16.0026 16.0026 16.1113 16.1113 16.1872 16.1872 16.2301 16.2302 16.4188 16.4189 16.5350 16.5350 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 0.0714 0.0714 0.0343 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4049 ( 10155 PWs) bands (ev): -41.3082 -41.3082 -41.2980 -41.2980 -41.2931 -41.2931 -41.2406 -41.2406 -41.2308 -41.2308 -41.2279 -41.2279 -18.9830 -18.9830 -18.9730 -18.9730 -18.9465 -18.9465 -18.8497 -18.8497 -18.8290 -18.8290 -18.7939 -18.7939 -17.0229 -17.0229 -17.0106 -17.0106 -16.9621 -16.9621 -16.8682 -16.8682 -16.8460 -16.8460 -16.7876 -16.7876 -16.7766 -16.7766 -16.7699 -16.7699 -16.7341 -16.7341 -16.6192 -16.6192 -16.5908 -16.5908 -16.5724 -16.5724 -1.5219 -1.5219 -1.1702 -1.1702 -0.8669 -0.8669 -0.0074 -0.0074 0.0178 0.0178 0.0412 0.0412 0.1750 0.1750 0.2186 0.2186 0.3147 0.3147 0.4236 0.4236 0.4659 0.4659 5.5178 5.5178 5.9044 5.9044 6.9735 6.9735 7.0265 7.0265 7.3668 7.3668 7.5993 7.5993 7.7309 7.7309 8.0156 8.0156 8.2599 8.2599 8.3692 8.3692 8.6581 8.6581 8.7027 8.7027 8.7989 8.7989 8.8943 8.8943 9.1505 9.1505 9.2650 9.2650 9.4487 9.4487 9.5373 9.5373 9.8174 9.8174 9.9273 9.9273 9.9947 9.9947 10.1080 10.1080 10.2016 10.2016 10.3971 10.3971 10.6368 10.6368 10.8495 10.8495 10.9493 10.9493 11.1661 11.1661 11.7141 11.7141 12.2040 12.2040 12.4044 12.4044 12.4342 12.4342 12.5619 12.5619 12.6214 12.6214 12.9418 12.9418 13.0391 13.0391 13.3162 13.3162 13.4919 13.4919 13.5633 13.5633 13.8630 13.8630 13.9630 13.9630 14.5575 14.5575 14.7573 14.7573 14.9082 14.9082 15.3508 15.3508 15.5343 15.5343 15.6825 15.6825 15.8490 15.8490 16.0510 16.0510 16.1369 16.1369 16.2263 16.2263 16.3650 16.3650 16.4292 16.4292 16.6937 16.6937 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 0.9986 0.9986 0.3159 0.3159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8098 ( 10170 PWs) bands (ev): -41.2914 -41.2914 -41.2816 -41.2816 -41.2764 -41.2764 -41.2434 -41.2434 -41.2340 -41.2340 -41.2312 -41.2312 -18.9842 -18.9842 -18.9753 -18.9753 -18.9524 -18.9524 -18.8911 -18.8911 -18.8727 -18.8727 -18.8436 -18.8436 -17.0386 -17.0386 -17.0331 -17.0331 -16.9779 -16.9779 -16.9113 -16.9113 -16.9004 -16.9004 -16.8516 -16.8516 -16.7916 -16.7916 -16.7670 -16.7670 -16.7125 -16.7125 -16.6645 -16.6645 -16.6326 -16.6326 -16.5989 -16.5989 -0.7187 -0.7187 -0.6287 -0.6287 0.0883 0.0883 0.2371 0.2371 0.3077 0.3077 0.4271 0.4271 0.4969 0.4969 0.5771 0.5771 1.2160 1.2160 1.4272 1.4272 1.6612 1.6612 5.9380 5.9380 6.3404 6.3404 7.1651 7.1651 7.2946 7.2946 7.3768 7.3768 7.4507 7.4507 7.5687 7.5687 7.6327 7.6327 8.0508 8.0508 8.1598 8.1598 8.2335 8.2335 8.5031 8.5031 8.6247 8.6247 8.6575 8.6575 8.9301 8.9301 8.9736 8.9736 9.2474 9.2474 9.3082 9.3082 9.3333 9.3333 9.5136 9.5136 9.6532 9.6532 9.7657 9.7657 9.9113 9.9113 10.0037 10.0037 10.1115 10.1115 10.1940 10.1940 10.3487 10.3487 10.4482 10.4482 10.5778 10.5778 10.6310 10.6310 11.3772 11.3772 11.9767 11.9767 12.3471 12.3471 12.4218 12.4218 12.5789 12.5789 12.6177 12.6177 13.2117 13.2117 13.8985 13.8985 13.9329 13.9329 14.1707 14.1707 14.4542 14.4542 14.9390 14.9390 14.9744 14.9744 15.2104 15.2104 15.4768 15.4768 15.5618 15.5618 15.9046 15.9046 16.1121 16.1121 16.2932 16.2932 16.3516 16.3516 16.4296 16.4296 16.6880 16.6880 16.8694 16.8695 16.9308 16.9308 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 0.9815 0.9815 0.8083 0.8083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.2147 ( 10198 PWs) bands (ev): -41.2722 -41.2722 -41.2650 -41.2650 -41.2566 -41.2566 -41.2494 -41.2494 -41.2422 -41.2422 -41.2403 -41.2403 -18.9742 -18.9742 -18.9669 -18.9669 -18.9527 -18.9527 -18.9388 -18.9388 -18.9161 -18.9161 -18.8984 -18.8984 -17.0430 -17.0430 -17.0400 -17.0400 -16.9844 -16.9844 -16.9665 -16.9665 -16.9552 -16.9552 -16.9300 -16.9300 -16.7648 -16.7648 -16.7449 -16.7449 -16.7070 -16.7070 -16.6808 -16.6808 -16.6655 -16.6655 -16.6320 -16.6320 -0.4919 -0.4919 -0.4539 -0.4539 0.2552 0.2552 0.4073 0.4073 0.5484 0.5484 0.5628 0.5628 0.6340 0.6340 0.6651 0.6651 3.5838 3.5838 3.8665 3.8665 4.7842 4.7842 6.2662 6.2662 6.3421 6.3421 6.4209 6.4209 6.5356 6.5356 6.8050 6.8050 7.0057 7.0057 7.2235 7.2235 7.3908 7.3908 7.4622 7.4622 7.6926 7.6926 7.7708 7.7708 7.8462 7.8462 8.1246 8.1246 8.4951 8.4951 8.6220 8.6220 8.7700 8.7700 8.8369 8.8369 8.8892 8.8892 9.1132 9.1132 9.3207 9.3207 9.3687 9.3687 9.5047 9.5047 9.5861 9.5861 9.7253 9.7253 9.8321 9.8321 9.9182 9.9182 10.0117 10.0117 10.1250 10.1250 10.2463 10.2463 10.3044 10.3044 10.3516 10.3516 12.0282 12.0282 12.0890 12.0890 12.1645 12.1645 12.2181 12.2181 13.1180 13.1180 13.1832 13.1832 13.6331 13.6331 14.8524 14.8524 14.9609 14.9609 15.0550 15.0550 15.1502 15.1502 15.4078 15.4078 15.5256 15.5256 15.7924 15.7924 15.9935 15.9935 16.1156 16.1156 16.1864 16.1864 16.2156 16.2156 16.2472 16.2472 16.5464 16.5464 16.6392 16.6392 16.8476 16.8476 17.0379 17.0379 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 ( 10158 PWs) bands (ev): -41.3099 -41.3099 -41.3099 -41.3099 -41.2997 -41.2997 -41.2350 -41.2350 -41.2350 -41.2350 -41.2272 -41.2272 -18.9805 -18.9805 -18.9635 -18.9635 -18.9555 -18.9555 -18.8327 -18.8327 -18.7946 -18.7946 -18.7894 -18.7894 -17.0125 -17.0125 -16.9942 -16.9942 -16.9738 -16.9738 -16.8452 -16.8452 -16.8080 -16.8080 -16.7903 -16.7903 -16.7730 -16.7730 -16.7438 -16.7438 -16.7422 -16.7422 -16.5869 -16.5869 -16.5758 -16.5758 -16.5627 -16.5627 -2.5046 -2.5046 -1.1919 -1.1919 -1.1887 -1.1887 -0.4616 -0.4616 -0.2769 -0.2769 -0.1929 -0.1929 0.0494 0.0494 0.0504 0.0504 0.4003 0.4003 0.4132 0.4132 0.4197 0.4197 5.3678 5.3678 5.7474 5.7474 6.4756 6.4756 7.0954 7.0954 7.1088 7.1088 7.1101 7.1101 8.2346 8.2346 8.2613 8.2613 8.5861 8.5861 8.5882 8.5882 8.7574 8.7574 8.8862 8.8862 8.9927 8.9927 9.0457 9.0457 9.0599 9.0599 9.5011 9.5011 9.5927 9.5927 9.6001 9.6001 9.9588 9.9588 10.0817 10.0817 10.5149 10.5149 10.5801 10.5801 10.5936 10.5936 10.5999 10.5999 10.7376 10.7376 10.7818 10.7818 11.2518 11.2518 11.2551 11.2551 11.4893 11.4893 11.5830 11.5830 11.5840 11.5840 12.3576 12.3576 13.3678 13.3678 13.4247 13.4247 13.6572 13.6572 13.7153 13.7153 13.7356 13.7356 13.7536 13.7536 13.8036 13.8036 13.8958 13.8958 13.9978 13.9978 14.5652 14.5652 14.5902 14.5902 14.8615 14.8615 14.9432 14.9432 15.5133 15.5133 15.6464 15.6464 16.0035 16.0035 16.0225 16.0225 16.0607 16.0607 16.2423 16.2423 16.2708 16.2708 16.5573 16.5573 16.5670 16.5670 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 0.9848 0.9848 0.0346 0.0346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4049 ( 10152 PWs) bands (ev): -41.3034 -41.3034 -41.3034 -41.3034 -41.2932 -41.2932 -41.2353 -41.2353 -41.2353 -41.2353 -41.2278 -41.2278 -18.9821 -18.9821 -18.9657 -18.9657 -18.9583 -18.9583 -18.8487 -18.8487 -18.8125 -18.8125 -18.8078 -18.8078 -17.0182 -17.0182 -17.0133 -17.0133 -16.9665 -16.9665 -16.8626 -16.8626 -16.8494 -16.8494 -16.7864 -16.7864 -16.7771 -16.7771 -16.7706 -16.7706 -16.7332 -16.7332 -16.6113 -16.6113 -16.5989 -16.5989 -16.5728 -16.5728 -1.5186 -1.5186 -1.0267 -1.0267 -1.0241 -1.0241 -0.0696 -0.0696 -0.0003 -0.0003 0.0948 0.0948 0.1147 0.1147 0.2016 0.2016 0.4072 0.4072 0.4373 0.4373 0.4833 0.4833 5.5140 5.5140 5.8981 5.8981 6.7555 6.7555 7.2667 7.2667 7.2758 7.2758 7.3547 7.3547 8.0411 8.0411 8.0466 8.0466 8.2047 8.2047 8.5484 8.5484 8.5593 8.5593 8.7573 8.7573 8.9426 8.9426 9.0136 9.0136 9.0784 9.0784 9.3044 9.3044 9.4702 9.4702 9.4786 9.4786 9.6978 9.6978 9.8765 9.8765 9.9926 9.9926 10.0054 10.0054 10.2685 10.2685 10.2716 10.2716 10.5431 10.5431 10.7553 10.7553 11.1756 11.1756 11.1996 11.1996 11.6466 11.6466 12.2159 12.2159 12.3175 12.3175 12.4197 12.4197 12.4359 12.4359 12.5986 12.5986 13.0017 13.0017 13.3308 13.3308 13.3335 13.3335 13.4206 13.4206 13.6678 13.6678 13.7183 13.7183 13.9252 13.9252 14.5750 14.5750 14.6357 14.6357 14.6743 14.6743 15.4275 15.4275 15.7373 15.7373 15.7911 15.7911 15.8842 15.8842 15.9055 15.9055 16.0773 16.0773 16.4544 16.4544 16.4812 16.4812 16.4927 16.4927 16.7435 16.7435 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 0.8818 0.8818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8098 ( 10197 PWs) bands (ev): -41.2871 -41.2871 -41.2871 -41.2871 -41.2766 -41.2766 -41.2383 -41.2383 -41.2383 -41.2383 -41.2312 -41.2312 -18.9835 -18.9835 -18.9691 -18.9691 -18.9626 -18.9626 -18.8906 -18.8906 -18.8585 -18.8585 -18.8551 -18.8551 -17.0380 -17.0380 -17.0319 -17.0319 -16.9773 -16.9773 -16.9115 -16.9115 -16.9068 -16.9068 -16.8496 -16.8496 -16.7840 -16.7840 -16.7739 -16.7739 -16.7103 -16.7103 -16.6534 -16.6534 -16.6450 -16.6450 -16.5980 -16.5980 -0.6711 -0.6711 -0.6704 -0.6704 0.1762 0.1762 0.1900 0.1900 0.1987 0.1987 0.4696 0.4696 0.4861 0.4861 0.6038 0.6038 1.2184 1.2184 1.4277 1.4277 1.6617 1.6617 5.9324 5.9324 6.3318 6.3318 7.2625 7.2625 7.2646 7.2646 7.3396 7.3396 7.5523 7.5523 7.5666 7.5666 7.5823 7.5823 7.9506 7.9506 8.1755 8.1755 8.3238 8.3238 8.4115 8.4115 8.6242 8.6242 8.8197 8.8197 8.8204 8.8204 8.9717 8.9717 9.1050 9.1050 9.3435 9.3435 9.3785 9.3785 9.5153 9.5153 9.5806 9.5806 9.6265 9.6265 9.9067 9.9067 10.0354 10.0354 10.1740 10.1740 10.2276 10.2276 10.3095 10.3095 10.5920 10.5920 10.6179 10.6179 10.7404 10.7404 11.3118 11.3118 12.0341 12.0341 12.3809 12.3809 12.4072 12.4072 12.4304 12.4304 12.6834 12.6834 13.5598 13.5598 13.5747 13.5747 13.9976 13.9976 13.9998 13.9998 14.2063 14.2063 14.7662 14.7662 15.0911 15.0911 15.0959 15.0959 15.7496 15.7496 15.8622 15.8622 15.8874 15.8874 16.0433 16.0433 16.0474 16.0474 16.5151 16.5151 16.5728 16.5728 16.6466 16.6466 16.7355 16.7355 17.1568 17.1568 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 0.0350 0.0350 0.0300 0.0300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.2147 ( 10197 PWs) bands (ev): -41.2691 -41.2691 -41.2691 -41.2691 -41.2567 -41.2567 -41.2452 -41.2452 -41.2452 -41.2452 -41.2405 -41.2405 -18.9736 -18.9736 -18.9645 -18.9645 -18.9576 -18.9576 -18.9392 -18.9392 -18.9068 -18.9068 -18.9054 -18.9054 -17.0433 -17.0433 -17.0326 -17.0326 -16.9880 -16.9880 -16.9715 -16.9715 -16.9593 -16.9593 -16.9274 -16.9274 -16.7539 -16.7539 -16.7483 -16.7483 -16.7075 -16.7075 -16.6870 -16.6870 -16.6654 -16.6654 -16.6300 -16.6300 -0.4711 -0.4711 -0.4707 -0.4707 0.3210 0.3210 0.3215 0.3215 0.4917 0.4917 0.6337 0.6337 0.6491 0.6491 0.6516 0.6516 3.5842 3.5842 3.8670 3.8670 4.7841 4.7841 6.2609 6.2609 6.3346 6.3346 6.4243 6.4243 6.4544 6.4544 6.8115 6.8115 7.0067 7.0067 7.1598 7.1598 7.3949 7.3949 7.5378 7.5378 7.7287 7.7287 7.7796 7.7796 7.8727 7.8727 8.2864 8.2864 8.5931 8.5931 8.6339 8.6339 8.6542 8.6542 8.9164 8.9164 9.0072 9.0072 9.0127 9.0127 9.2204 9.2204 9.3526 9.3526 9.3540 9.3540 9.6594 9.6594 9.7785 9.7785 9.7980 9.7980 9.9510 9.9510 9.9625 9.9625 10.0100 10.0100 10.1815 10.1815 10.2218 10.2218 10.4610 10.4610 12.0804 12.0804 12.1279 12.1279 12.1460 12.1460 12.1812 12.1812 13.2718 13.2718 13.2792 13.2792 13.4087 13.4087 14.8097 14.8097 14.9696 14.9696 14.9984 14.9984 15.0083 15.0083 15.5731 15.5731 15.6597 15.6597 15.6624 15.6624 16.0709 16.0709 16.0817 16.0817 16.2688 16.2688 16.3371 16.3371 16.3708 16.3708 16.4469 16.4469 16.6910 16.6910 16.7083 16.7083 17.1601 17.1601 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 13.9525 ev ! total energy = -1043.32264440 Ry Harris-Foulkes estimate = -1043.32264441 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -243.30795611 Ry hartree contribution = 207.98021362 Ry xc contribution = -199.27677169 Ry ewald contribution = -808.71746316 Ry smearing contrib. (-TS) = -0.00066706 Ry convergence has been achieved in 15 iterations Writing output data file Nb3AgS4.save init_run : 5.45s CPU 5.75s WALL ( 1 calls) electrons : 194.75s CPU 201.77s WALL ( 1 calls) Called by init_run: wfcinit : 4.75s CPU 4.95s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 168.27s CPU 172.51s WALL ( 15 calls) sum_band : 22.41s CPU 23.76s WALL ( 15 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.09s CPU 0.09s WALL ( 16 calls) newd : 4.02s CPU 5.48s WALL ( 16 calls) mix_rho : 0.11s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.53s WALL ( 372 calls) cegterg : 159.27s CPU 163.20s WALL ( 180 calls) Called by sum_band: sum_band:bec : 3.70s CPU 3.71s WALL ( 180 calls) addusdens : 1.65s CPU 2.86s WALL ( 15 calls) Called by *egterg: h_psi : 82.08s CPU 83.08s WALL ( 841 calls) s_psi : 18.36s CPU 18.39s WALL ( 841 calls) g_psi : 0.15s CPU 0.17s WALL ( 649 calls) cdiaghg : 43.19s CPU 43.90s WALL ( 829 calls) cegterg:over : 7.37s CPU 7.41s WALL ( 649 calls) cegterg:upda : 5.62s CPU 5.62s WALL ( 649 calls) cegterg:last : 2.32s CPU 2.30s WALL ( 180 calls) cdiaghg:chol : 2.83s CPU 2.91s WALL ( 829 calls) cdiaghg:inve : 2.16s CPU 2.22s WALL ( 829 calls) cdiaghg:para : 4.03s CPU 4.09s WALL ( 1658 calls) Called by h_psi: h_psi:vloc : 55.05s CPU 55.71s WALL ( 841 calls) h_psi:vnl : 26.62s CPU 26.98s WALL ( 841 calls) add_vuspsi : 14.49s CPU 14.74s WALL ( 841 calls) General routines calbec : 16.97s CPU 17.06s WALL ( 1021 calls) fft : 0.36s CPU 0.39s WALL ( 480 calls) ffts : 0.04s CPU 0.04s WALL ( 124 calls) fftw : 62.16s CPU 62.96s WALL ( 383200 calls) interpolate : 0.09s CPU 0.10s WALL ( 124 calls) Parallel routines fft_scatter : 21.75s CPU 22.37s WALL ( 383804 calls) PWSCF : 3m25.98s CPU 3m35.75s WALL This run was terminated on: 19:17:17 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=