Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 7:56 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 103 74 21 2479 1504 231 Max 104 75 22 2482 1517 234 Sum 7483 5377 1531 178613 108703 16715 bravais-lattice index = 14 lattice parameter (alat) = 20.1634 a.u. unit-cell volume = 2421.9064 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 126.00 number of Kohn-Sham states= 152 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)= 20.163376 celldm(2)= 1.000000 celldm(3)= 0.341143 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 0.341143 ) 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 2.931319 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Nb 13.00 92.90640 Nb( 1.00) Te 6.00 127.60000 Te( 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 ) ( -0.1705717 ) 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 ) ( -0.1705717 ) 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 ) ( -0.1705717 ) 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 ) ( -0.1705717 ) 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 ) ( -0.1705717 ) 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 ) ( -0.1705717 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3664148), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.7328297), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 1.0992445), wk = 0.0277778 k( 5) = ( 0.0000000 0.0000000 -1.4656593), wk = 0.0138889 k( 6) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 0.3849002 0.3664148), wk = 0.1666667 k( 8) = ( 0.0000000 0.3849002 0.7328297), wk = 0.1666667 k( 9) = ( 0.0000000 0.3849002 1.0992445), wk = 0.1666667 k( 10) = ( 0.0000000 0.3849002 -1.4656593), wk = 0.0833333 k( 11) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0277778 k( 12) = ( 0.3333333 0.5773503 0.3664148), wk = 0.0555556 k( 13) = ( 0.3333333 0.5773503 0.7328297), wk = 0.0555556 k( 14) = ( 0.3333333 0.5773503 1.0992445), wk = 0.0555556 k( 15) = ( 0.3333333 0.5773503 -1.4656593), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0277778 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 0.3333333 0.1250000), wk = 0.1666667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1666667 k( 9) = ( 0.0000000 0.3333333 0.3750000), wk = 0.1666667 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0833333 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 Dense grid: 178613 G-vectors FFT dimensions: ( 108, 108, 36) Smooth grid: 108703 G-vectors FFT dimensions: ( 90, 90, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 392, 152) NL pseudopotentials 1.42 Mb ( 196, 476) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 2482) G-vector shells 0.01 Mb ( 1156) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.64 Mb ( 392, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 2.21 Mb ( 476, 2, 152) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 125.99030, renormalised to 126.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 68.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 28.1 secs total energy = -934.02021981 Ry Harris-Foulkes estimate = -936.23321188 Ry estimated scf accuracy < 2.72546605 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 4.6 total cpu time spent up to now is 55.0 secs total energy = -931.65243107 Ry Harris-Foulkes estimate = -940.13800382 Ry estimated scf accuracy < 32.39014888 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 6.0 total cpu time spent up to now is 82.5 secs total energy = -935.74180616 Ry Harris-Foulkes estimate = -935.88499578 Ry estimated scf accuracy < 0.33056201 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 6.5 total cpu time spent up to now is 109.6 secs total energy = -935.80136245 Ry Harris-Foulkes estimate = -935.81710723 Ry estimated scf accuracy < 0.04031540 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-05, avg # of iterations = 4.7 total cpu time spent up to now is 131.1 secs total energy = -935.80807393 Ry Harris-Foulkes estimate = -935.81278653 Ry estimated scf accuracy < 0.01896409 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 2.1 total cpu time spent up to now is 147.2 secs total energy = -935.81046781 Ry Harris-Foulkes estimate = -935.81062326 Ry estimated scf accuracy < 0.00167544 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 6.5 total cpu time spent up to now is 170.4 secs total energy = -935.81079023 Ry Harris-Foulkes estimate = -935.81079398 Ry estimated scf accuracy < 0.00010869 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-08, avg # of iterations = 2.7 total cpu time spent up to now is 189.0 secs total energy = -935.81080773 Ry Harris-Foulkes estimate = -935.81081117 Ry estimated scf accuracy < 0.00001190 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-09, avg # of iterations = 3.3 total cpu time spent up to now is 208.0 secs total energy = -935.81081053 Ry Harris-Foulkes estimate = -935.81081088 Ry estimated scf accuracy < 0.00000078 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-10, avg # of iterations = 3.4 total cpu time spent up to now is 227.0 secs total energy = -935.81081071 Ry Harris-Foulkes estimate = -935.81081073 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-11, avg # of iterations = 4.0 total cpu time spent up to now is 248.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13623 PWs) bands (ev): -44.3935 -44.3935 -44.3849 -44.3849 -44.3845 -44.3845 -44.3258 -44.3258 -44.3176 -44.3176 -44.3172 -44.3172 -22.1805 -22.1805 -22.1475 -22.1475 -22.1140 -22.1140 -22.0474 -22.0474 -22.0109 -22.0109 -21.9726 -21.9726 -20.2684 -20.2684 -20.2195 -20.2195 -20.1610 -20.1610 -20.1200 -20.1200 -20.0727 -20.0727 -20.0070 -20.0070 -19.9145 -19.9145 -19.9112 -19.9112 -19.9081 -19.9081 -19.7066 -19.7066 -19.7045 -19.7045 -19.6980 -19.6980 -3.1484 -3.1484 -2.4139 -2.4139 -1.5939 -1.5939 -1.5804 -1.5804 -1.4545 -1.4545 -1.4469 -1.4469 -1.2296 -1.2296 -0.9250 -0.9250 4.4097 4.4097 4.5807 4.5807 4.8303 4.8303 5.0018 5.0018 5.2841 5.2841 5.5997 5.5997 5.8112 5.8112 5.8347 5.8347 5.9216 5.9216 5.9976 5.9976 6.9620 6.9620 7.3310 7.3310 7.6113 7.6113 7.6979 7.6979 7.8564 7.8564 7.9469 7.9469 8.1798 8.1798 8.1802 8.1802 8.2261 8.2261 8.3065 8.3065 8.6792 8.6792 8.6940 8.6940 8.6967 8.6967 9.3132 9.3132 9.3321 9.3321 9.7047 9.7047 9.7863 9.7863 10.2321 10.2321 10.3332 10.3332 10.4977 10.4977 10.5140 10.5140 10.5339 10.5339 10.7919 10.7919 10.9309 10.9309 10.9660 10.9660 11.2491 11.2491 11.3878 11.3878 11.6470 11.6470 11.6826 11.6826 11.9995 11.9995 12.0289 12.0289 12.3214 12.3214 12.3541 12.3541 12.7873 12.7873 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 0.2822 0.2822 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 k = 0.0000 0.0000 0.3664 ( 13671 PWs) bands (ev): -44.3902 -44.3902 -44.3817 -44.3817 -44.3813 -44.3813 -44.3277 -44.3277 -44.3194 -44.3194 -44.3191 -44.3191 -22.1779 -22.1779 -22.1451 -22.1451 -22.1117 -22.1117 -22.0546 -22.0546 -22.0187 -22.0187 -21.9808 -21.9808 -20.2674 -20.2674 -20.2204 -20.2204 -20.1620 -20.1620 -20.1298 -20.1298 -20.0860 -20.0860 -20.0231 -20.0231 -19.9093 -19.9093 -19.9005 -19.9005 -19.8997 -19.8997 -19.7195 -19.7195 -19.7153 -19.7153 -19.7096 -19.7096 -3.0313 -3.0313 -2.3407 -2.3407 -1.4988 -1.4988 -1.4859 -1.4859 -1.3577 -1.3577 -1.3508 -1.3508 -1.1536 -1.1536 -0.8588 -0.8588 4.4639 4.4639 4.6356 4.6356 4.8348 4.8348 5.0238 5.0238 5.4143 5.4143 5.7329 5.7329 5.8836 5.8836 5.9583 5.9583 5.9779 5.9779 6.0946 6.0946 6.4754 6.4754 6.7591 6.7591 7.5601 7.5601 7.6890 7.6890 7.7268 7.7268 7.8269 7.8269 7.8614 7.8614 7.9717 7.9717 8.1756 8.1756 8.3097 8.3097 8.3988 8.3988 8.4828 8.4828 8.5569 8.5569 9.2944 9.2944 9.2950 9.2950 9.7142 9.7142 9.7777 9.7777 9.8138 9.8138 10.0145 10.0145 10.0703 10.0703 10.3791 10.3791 10.4419 10.4419 10.6428 10.6428 10.8250 10.8250 10.8602 10.8602 11.5952 11.5952 11.6315 11.6315 11.7233 11.7233 11.7829 11.7829 11.9665 11.9665 11.9792 11.9792 12.3366 12.3366 12.3988 12.3988 12.4507 12.4507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7328 ( 13653 PWs) bands (ev): -44.3810 -44.3810 -44.3724 -44.3724 -44.3720 -44.3720 -44.3331 -44.3331 -44.3248 -44.3248 -44.3244 -44.3244 -22.1694 -22.1694 -22.1371 -22.1371 -22.1039 -22.1039 -22.0745 -22.0745 -22.0398 -22.0398 -22.0032 -22.0032 -20.2631 -20.2631 -20.2218 -20.2218 -20.1621 -20.1621 -20.1533 -20.1533 -20.1168 -20.1168 -20.0582 -20.0582 -19.8947 -19.8947 -19.8796 -19.8796 -19.8780 -19.8780 -19.7527 -19.7527 -19.7429 -19.7429 -19.7396 -19.7396 -2.7142 -2.7142 -2.1584 -2.1584 -1.2437 -1.2437 -1.2326 -1.2326 -1.1076 -1.1076 -1.1030 -1.1030 -0.9502 -0.9502 -0.6957 -0.6957 4.5540 4.5540 4.7310 4.7310 4.7653 4.7653 4.9804 4.9804 5.4154 5.4154 5.5035 5.5035 5.9076 5.9076 6.0491 6.0491 6.0906 6.0906 6.0940 6.0940 6.2615 6.2615 6.4474 6.4474 6.9245 6.9245 6.9931 6.9931 7.2366 7.2366 7.3658 7.3658 7.3678 7.3678 7.9118 7.9118 7.9129 7.9129 8.1780 8.1780 8.3056 8.3056 8.3491 8.3491 8.4331 8.4331 8.5572 8.5572 9.2798 9.2798 9.5517 9.5517 9.5639 9.5639 9.7064 9.7064 9.7313 9.7313 9.8546 9.8546 10.0683 10.0683 10.2054 10.2054 10.5657 10.5657 10.6430 10.6430 10.8764 10.8764 11.5960 11.5960 11.8995 11.8995 11.8999 11.8999 11.9412 11.9412 11.9977 11.9977 12.0551 12.0551 12.2121 12.2121 12.6896 12.6896 12.7276 12.7276 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 0.7365 0.7365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0992 ( 13557 PWs) bands (ev): -44.3679 -44.3679 -44.3593 -44.3593 -44.3589 -44.3589 -44.3418 -44.3418 -44.3336 -44.3336 -44.3332 -44.3332 -22.1538 -22.1538 -22.1218 -22.1218 -22.1023 -22.1023 -22.0884 -22.0884 -22.0689 -22.0689 -22.0338 -22.0338 -20.2523 -20.2523 -20.2227 -20.2227 -20.1775 -20.1775 -20.1544 -20.1544 -20.1513 -20.1513 -20.0980 -20.0980 -19.8706 -19.8706 -19.8528 -19.8528 -19.8495 -19.8495 -19.7941 -19.7941 -19.7785 -19.7785 -19.7780 -19.7780 -2.3103 -2.3103 -1.9890 -1.9890 -0.9320 -0.9320 -0.9239 -0.9239 -0.8356 -0.8356 -0.8351 -0.8351 -0.6994 -0.6994 -0.5417 -0.5417 4.3985 4.3985 4.4503 4.4503 4.6842 4.6842 4.7139 4.7139 4.7471 4.7471 4.7480 4.7480 6.0637 6.0637 6.1292 6.1292 6.1893 6.1893 6.2726 6.2726 6.3853 6.3853 6.6162 6.6162 6.6770 6.6770 6.7064 6.7064 6.7231 6.7231 6.8730 6.8730 6.9279 6.9279 7.4413 7.4413 7.6777 7.6777 7.8444 7.8444 8.2206 8.2206 8.2374 8.2374 8.3100 8.3100 8.5171 8.5171 9.3220 9.3220 9.5189 9.5189 9.5383 9.5383 9.6254 9.6254 9.6696 9.6696 9.8049 9.8049 10.1147 10.1147 10.1994 10.1994 10.4927 10.4927 10.5584 10.5584 11.5119 11.5119 11.5607 11.5607 11.9019 11.9019 11.9072 11.9072 12.0402 12.0402 12.1357 12.1357 12.2338 12.2338 12.5552 12.5552 12.7085 12.7085 12.7491 12.7491 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 0.9995 0.9995 0.8129 0.8129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.4657 ( 13552 PWs) bands (ev): -44.3540 -44.3540 -44.3540 -44.3540 -44.3456 -44.3456 -44.3456 -44.3456 -44.3452 -44.3452 -44.3452 -44.3452 -22.1306 -22.1306 -22.1306 -22.1306 -22.0983 -22.0983 -22.0983 -22.0983 -22.0644 -22.0644 -22.0644 -22.0644 -20.2346 -20.2346 -20.2346 -20.2346 -20.1772 -20.1772 -20.1772 -20.1772 -20.1326 -20.1326 -20.1326 -20.1326 -19.8389 -19.8389 -19.8389 -19.8389 -19.8155 -19.8155 -19.8155 -19.8155 -19.8147 -19.8147 -19.8147 -19.8147 -2.0162 -2.0162 -2.0162 -2.0162 -0.7482 -0.7482 -0.7482 -0.7482 -0.7440 -0.7440 -0.7440 -0.7440 -0.5304 -0.5304 -0.5304 -0.5304 4.1500 4.1500 4.1500 4.1500 4.5411 4.5411 4.5411 4.5411 4.5847 4.5847 4.5847 4.5847 6.0060 6.0060 6.0060 6.0060 6.2735 6.2735 6.2735 6.2735 6.3802 6.3802 6.3802 6.3802 6.7644 6.7644 6.7644 6.7644 6.8043 6.8043 6.8043 6.8043 7.0443 7.0443 7.0443 7.0443 7.6657 7.6657 7.6657 7.6657 8.1790 8.1790 8.1790 8.1790 8.3696 8.3696 8.3696 8.3696 9.4893 9.4893 9.4893 9.4893 9.5656 9.5656 9.5656 9.5656 9.5775 9.5775 9.5775 9.5775 10.4561 10.4561 10.4561 10.4561 10.5180 10.5180 10.5180 10.5180 11.6910 11.6910 11.6910 11.6910 12.0134 12.0134 12.0134 12.0134 12.0675 12.0675 12.0675 12.0675 12.6412 12.6412 12.6412 12.6412 13.0286 13.0287 13.0287 13.0288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13622 PWs) bands (ev): -44.3917 -44.3917 -44.3868 -44.3868 -44.3848 -44.3848 -44.3238 -44.3238 -44.3190 -44.3190 -44.3174 -44.3174 -22.1733 -22.1733 -22.1506 -22.1506 -22.1276 -22.1276 -22.0329 -22.0329 -22.0074 -22.0074 -21.9812 -21.9812 -20.2578 -20.2578 -20.2243 -20.2243 -20.1876 -20.1876 -20.0976 -20.0976 -20.0618 -20.0618 -20.0198 -20.0198 -19.9131 -19.9131 -19.9110 -19.9110 -19.9091 -19.9091 -19.7060 -19.7060 -19.7038 -19.7038 -19.6996 -19.6996 -3.0245 -3.0245 -2.6187 -2.6187 -1.7489 -1.7489 -1.7333 -1.7333 -1.2731 -1.2731 -1.2389 -1.2389 -1.1179 -1.1179 -0.9753 -0.9753 4.1798 4.1798 4.2458 4.2458 4.6106 4.6106 4.8987 4.8987 5.5262 5.5262 5.7199 5.7199 5.8812 5.8812 6.0502 6.0502 6.3263 6.3263 6.4819 6.4819 6.9779 6.9779 7.1852 7.1852 7.3282 7.3282 7.4092 7.4092 7.7581 7.7581 8.0739 8.0739 8.1475 8.1475 8.2916 8.2916 8.3807 8.3807 8.4945 8.4945 8.6946 8.6946 8.7736 8.7736 8.8010 8.8010 9.3028 9.3028 9.3881 9.3881 9.5230 9.5230 9.6566 9.6566 9.7731 9.7731 10.0173 10.0173 10.1907 10.1907 10.2929 10.2929 10.4466 10.4466 10.6926 10.6926 11.0100 11.0100 11.0716 11.0716 11.2662 11.2662 11.3834 11.3834 11.7514 11.7514 11.8253 11.8253 11.9261 11.9261 11.9917 11.9917 12.6644 12.6644 12.7188 12.7188 13.1103 13.1103 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 0.8915 0.8915 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3664 ( 13618 PWs) bands (ev): -44.3884 -44.3884 -44.3834 -44.3834 -44.3814 -44.3814 -44.3256 -44.3256 -44.3208 -44.3208 -44.3191 -44.3191 -22.1708 -22.1708 -22.1483 -22.1483 -22.1255 -22.1255 -22.0399 -22.0399 -22.0149 -22.0149 -21.9891 -21.9891 -20.2574 -20.2574 -20.2263 -20.2263 -20.1859 -20.1859 -20.1090 -20.1090 -20.0784 -20.0784 -20.0311 -20.0311 -19.9088 -19.9088 -19.9034 -19.9034 -19.8974 -19.8974 -19.7191 -19.7191 -19.7150 -19.7150 -19.7106 -19.7106 -2.9128 -2.9128 -2.5290 -2.5290 -1.6503 -1.6503 -1.6287 -1.6287 -1.1946 -1.1946 -1.1596 -1.1596 -1.0421 -1.0421 -0.9051 -0.9051 4.2814 4.2814 4.3372 4.3372 4.6873 4.6873 4.9272 4.9272 5.5907 5.5907 5.8041 5.8041 5.9453 5.9453 6.0975 6.0975 6.3183 6.3183 6.4399 6.4399 6.5762 6.5762 6.7795 6.7795 7.3056 7.3056 7.4549 7.4549 7.6810 7.6810 7.7786 7.7786 7.9411 7.9411 8.0525 8.0525 8.2288 8.2288 8.3916 8.3916 8.4876 8.4876 8.5399 8.5399 8.7407 8.7407 8.9233 8.9233 9.3053 9.3053 9.4978 9.4978 9.6053 9.6053 9.7954 9.7954 9.9729 9.9729 10.0816 10.0816 10.2257 10.2257 10.3224 10.3224 10.4052 10.4052 10.9104 10.9104 11.0494 11.0494 11.3242 11.3242 11.6621 11.6621 11.7142 11.7142 11.7801 11.7801 12.0948 12.0948 12.1922 12.1922 12.3558 12.3558 12.4711 12.4711 12.7387 12.7387 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 0.3862 0.3862 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.7328 ( 13612 PWs) bands (ev): -44.3793 -44.3793 -44.3742 -44.3742 -44.3720 -44.3720 -44.3309 -44.3309 -44.3261 -44.3261 -44.3245 -44.3245 -22.1629 -22.1629 -22.1412 -22.1412 -22.1189 -22.1189 -22.0590 -22.0590 -22.0352 -22.0352 -22.0107 -22.0107 -20.2548 -20.2548 -20.2293 -20.2293 -20.1818 -20.1818 -20.1354 -20.1354 -20.1126 -20.1126 -20.0611 -20.0611 -19.8928 -19.8928 -19.8844 -19.8844 -19.8752 -19.8752 -19.7519 -19.7519 -19.7451 -19.7451 -19.7383 -19.7383 -2.6137 -2.6137 -2.2998 -2.2998 -1.3801 -1.3801 -1.3467 -1.3467 -0.9898 -0.9898 -0.9603 -0.9603 -0.8487 -0.8487 -0.7315 -0.7315 4.4787 4.4787 4.5497 4.5497 4.8305 4.8305 4.9437 4.9437 5.4070 5.4070 5.4491 5.4491 5.8949 5.8949 5.9721 5.9721 6.1327 6.1327 6.2518 6.2518 6.4410 6.4410 6.6979 6.6979 6.7657 6.7657 6.9902 6.9902 7.2190 7.2190 7.3541 7.3541 7.5380 7.5380 7.6064 7.6064 7.8373 7.8373 7.9863 7.9863 8.3654 8.3654 8.4759 8.4759 8.5670 8.5670 8.8497 8.8497 9.2727 9.2727 9.4493 9.4493 9.5535 9.5535 9.6547 9.6547 9.6954 9.6954 9.8817 9.8817 10.1023 10.1023 10.2025 10.2025 10.2820 10.2820 10.5199 10.5199 11.1762 11.1762 11.5383 11.5383 11.8014 11.8014 11.9038 11.9038 11.9780 11.9780 12.0671 12.0671 12.1249 12.1249 12.3148 12.3148 12.5211 12.5211 12.6067 12.6067 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 0.9998 0.9998 0.7764 0.7764 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0992 ( 13588 PWs) bands (ev): -44.3665 -44.3665 -44.3616 -44.3616 -44.3591 -44.3591 -44.3396 -44.3396 -44.3349 -44.3349 -44.3335 -44.3335 -22.1486 -22.1486 -22.1295 -22.1295 -22.1088 -22.1088 -22.0821 -22.0821 -22.0604 -22.0604 -22.0396 -22.0396 -20.2464 -20.2464 -20.2289 -20.2289 -20.1800 -20.1800 -20.1616 -20.1616 -20.1407 -20.1407 -20.0985 -20.0985 -19.8682 -19.8682 -19.8581 -19.8581 -19.8465 -19.8465 -19.7928 -19.7928 -19.7841 -19.7841 -19.7739 -19.7739 -2.2456 -2.2456 -2.0608 -2.0608 -1.0267 -1.0267 -0.9922 -0.9922 -0.7681 -0.7681 -0.7629 -0.7629 -0.6428 -0.6428 -0.5643 -0.5643 4.4003 4.4003 4.4344 4.4344 4.6839 4.6839 4.7881 4.7881 4.8625 4.8625 5.0108 5.0108 5.7358 5.7358 5.8791 5.8791 6.0367 6.0367 6.1376 6.1376 6.2743 6.2743 6.3841 6.3841 6.4673 6.4673 6.7621 6.7621 6.8746 6.8746 7.0442 7.0442 7.2633 7.2633 7.4465 7.4465 7.6467 7.6467 7.7261 7.7261 8.3404 8.3404 8.4565 8.4565 8.5704 8.5704 8.8820 8.8820 9.1898 9.1898 9.3070 9.3070 9.4291 9.4291 9.6699 9.6699 9.7570 9.7570 9.8727 9.8727 10.0516 10.0516 10.1897 10.1897 10.3409 10.3409 10.4268 10.4268 11.6224 11.6224 11.7548 11.7548 11.8649 11.8649 11.9753 11.9753 12.0499 12.0499 12.2028 12.2028 12.3058 12.3058 12.4886 12.4886 12.6598 12.6598 12.7500 12.7500 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 0.8983 0.8983 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 k = 0.0000 0.3849-1.4657 ( 13566 PWs) bands (ev): -44.3542 -44.3542 -44.3542 -44.3542 -44.3456 -44.3456 -44.3456 -44.3456 -44.3452 -44.3452 -44.3452 -44.3452 -22.1306 -22.1306 -22.1306 -22.1306 -22.0983 -22.0983 -22.0983 -22.0983 -22.0645 -22.0645 -22.0645 -22.0645 -20.2332 -20.2332 -20.2332 -20.2332 -20.1803 -20.1803 -20.1803 -20.1803 -20.1310 -20.1310 -20.1310 -20.1310 -19.8367 -19.8367 -19.8367 -19.8367 -19.8229 -19.8229 -19.8229 -19.8229 -19.8096 -19.8096 -19.8095 -19.8095 -2.0117 -2.0117 -2.0117 -2.0117 -0.7603 -0.7603 -0.7602 -0.7602 -0.7480 -0.7480 -0.7479 -0.7479 -0.5265 -0.5265 -0.5265 -0.5265 4.1384 4.1384 4.1385 4.1385 4.6156 4.6156 4.6164 4.6164 4.8604 4.8604 4.8606 4.8606 5.6882 5.6882 5.7051 5.7051 5.9557 5.9557 5.9703 5.9703 6.1824 6.1824 6.1998 6.1998 6.6481 6.6481 6.6541 6.6541 6.9568 6.9568 6.9997 6.9997 7.2831 7.2831 7.3165 7.3165 7.6116 7.6116 7.6179 7.6179 8.3556 8.3556 8.3838 8.3838 8.6380 8.6380 8.6746 8.6746 9.3188 9.3188 9.3466 9.3466 9.4372 9.4372 9.4470 9.4470 9.7043 9.7043 9.7267 9.7267 10.3635 10.3635 10.3757 10.3757 10.4302 10.4302 10.4422 10.4422 11.8032 11.8032 11.8097 11.8097 12.0324 12.0324 12.0397 12.0397 12.1435 12.1435 12.1450 12.1450 12.6779 12.6779 12.6793 12.6793 12.8701 12.8701 12.8722 12.8722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13632 PWs) bands (ev): -44.3895 -44.3895 -44.3893 -44.3893 -44.3849 -44.3849 -44.3214 -44.3214 -44.3212 -44.3212 -44.3173 -44.3173 -22.1662 -22.1662 -22.1559 -22.1559 -22.1330 -22.1330 -22.0270 -22.0270 -22.0014 -22.0014 -21.9894 -21.9894 -20.2475 -20.2475 -20.2324 -20.2324 -20.1961 -20.1961 -20.0928 -20.0928 -20.0457 -20.0457 -20.0346 -20.0346 -19.9120 -19.9120 -19.9112 -19.9112 -19.9097 -19.9097 -19.7058 -19.7058 -19.7024 -19.7024 -19.7013 -19.7013 -2.8384 -2.8384 -2.8355 -2.8355 -1.9269 -1.9269 -1.4761 -1.4761 -1.4702 -1.4702 -1.0575 -1.0575 -1.0573 -1.0573 -1.0370 -1.0370 3.9780 3.9780 4.3300 4.3300 4.4677 4.4677 4.7941 4.7941 5.6475 5.6475 5.6979 5.6979 5.9474 5.9474 6.4267 6.4267 6.4925 6.4925 6.5031 6.5031 6.9893 6.9893 7.1120 7.1120 7.2407 7.2407 7.3219 7.3219 7.5974 7.5974 8.0871 8.0871 8.1634 8.1634 8.2886 8.2886 8.4007 8.4007 8.7009 8.7009 8.7701 8.7701 8.7979 8.7979 9.0848 9.0848 9.2190 9.2190 9.3754 9.3754 9.3977 9.3977 9.4422 9.4422 9.6162 9.6162 9.7067 9.7067 10.1647 10.1647 10.3455 10.3455 10.3599 10.3599 10.6145 10.6145 11.0356 11.0356 11.0540 11.0540 11.1016 11.1016 11.5515 11.5515 11.7396 11.7396 11.7570 11.7570 11.7578 11.7578 12.6417 12.6417 12.6622 12.6622 12.9145 12.9145 13.2097 13.2098 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 0.9824 0.9824 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 = 0.3333 0.5774 0.3664 ( 13611 PWs) bands (ev): -44.3861 -44.3861 -44.3859 -44.3859 -44.3814 -44.3814 -44.3232 -44.3232 -44.3230 -44.3230 -44.3190 -44.3190 -22.1638 -22.1638 -22.1538 -22.1538 -22.1308 -22.1308 -22.0343 -22.0343 -22.0087 -22.0087 -21.9972 -21.9972 -20.2473 -20.2473 -20.2352 -20.2352 -20.1930 -20.1930 -20.1046 -20.1046 -20.0705 -20.0705 -20.0374 -20.0374 -19.9085 -19.9085 -19.9043 -19.9043 -19.8969 -19.8969 -19.7189 -19.7189 -19.7146 -19.7146 -19.7112 -19.7112 -2.7358 -2.7358 -2.7332 -2.7332 -1.8159 -1.8159 -1.3900 -1.3900 -1.3844 -1.3844 -0.9862 -0.9862 -0.9844 -0.9844 -0.9641 -0.9641 4.0985 4.0985 4.4176 4.4176 4.5654 4.5654 4.8423 4.8423 5.6979 5.6979 5.7374 5.7374 6.0038 6.0038 6.3509 6.3509 6.3775 6.3775 6.5482 6.5482 6.7132 6.7132 6.7658 6.7658 7.2396 7.2396 7.3593 7.3593 7.4002 7.4002 7.9300 7.9300 7.9880 7.9880 8.0986 8.0986 8.3322 8.3322 8.3800 8.3800 8.4165 8.4165 8.5567 8.5567 8.7645 8.7645 8.8796 8.8796 9.2145 9.2145 9.5230 9.5230 9.5685 9.5685 9.8778 9.8778 9.9079 9.9079 10.0845 10.0845 10.1023 10.1023 10.1661 10.1661 10.3576 10.3576 10.7189 10.7189 11.1733 11.1733 11.1964 11.1964 11.5685 11.5685 11.8647 11.8647 11.8725 11.8725 12.0701 12.0701 12.4470 12.4470 12.4609 12.4609 12.5797 12.5797 12.8012 12.8013 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 0.9998 0.9998 0.9805 0.9805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7328 ( 13593 PWs) bands (ev): -44.3769 -44.3769 -44.3768 -44.3768 -44.3720 -44.3720 -44.3284 -44.3284 -44.3282 -44.3282 -44.3244 -44.3244 -22.1561 -22.1561 -22.1474 -22.1474 -22.1234 -22.1234 -22.0543 -22.0543 -22.0281 -22.0281 -22.0185 -22.0185 -20.2452 -20.2452 -20.2390 -20.2390 -20.1862 -20.1862 -20.1327 -20.1327 -20.1088 -20.1088 -20.0629 -20.0629 -19.8912 -19.8912 -19.8867 -19.8867 -19.8746 -19.8746 -19.7514 -19.7514 -19.7462 -19.7462 -19.7379 -19.7379 -2.4662 -2.4662 -2.4644 -2.4644 -1.5100 -1.5100 -1.1614 -1.1614 -1.1566 -1.1566 -0.8074 -0.8074 -0.7988 -0.7988 -0.7882 -0.7882 4.3819 4.3819 4.6019 4.6019 4.7935 4.7935 4.9124 4.9124 5.3902 5.3902 5.4132 5.4132 5.9124 5.9124 5.9715 5.9715 6.1117 6.1117 6.3956 6.3956 6.6339 6.6339 6.6988 6.6988 6.7653 6.7653 7.0668 7.0668 7.1076 7.1076 7.2787 7.2787 7.3150 7.3150 7.5955 7.5955 7.9326 7.9326 8.0176 8.0176 8.2553 8.2553 8.6514 8.6514 8.7169 8.7169 8.8374 8.8374 9.3760 9.3760 9.3830 9.3830 9.4414 9.4414 9.6600 9.6600 9.7152 9.7152 9.7792 9.7792 10.0830 10.0830 10.2521 10.2521 10.3066 10.3066 10.3963 10.3963 11.2946 11.2946 11.3282 11.3282 11.8344 11.8344 11.9506 11.9506 11.9530 11.9530 12.1928 12.1928 12.2776 12.2776 12.2944 12.2944 12.3607 12.3607 12.7361 12.7362 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 0.0830 0.0830 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0992 ( 13605 PWs) bands (ev): -44.3644 -44.3644 -44.3642 -44.3642 -44.3593 -44.3593 -44.3372 -44.3372 -44.3369 -44.3369 -44.3335 -44.3335 -22.1426 -22.1426 -22.1372 -22.1372 -22.1101 -22.1101 -22.0809 -22.0809 -22.0520 -22.0520 -22.0464 -22.0464 -20.2385 -20.2385 -20.2372 -20.2372 -20.1803 -20.1803 -20.1641 -20.1641 -20.1373 -20.1373 -20.0988 -20.0988 -19.8662 -19.8662 -19.8608 -19.8608 -19.8457 -19.8457 -19.7916 -19.7916 -19.7863 -19.7863 -19.7730 -19.7730 -2.1551 -2.1551 -2.1544 -2.1544 -1.1014 -1.1014 -0.8898 -0.8898 -0.8859 -0.8859 -0.6698 -0.6698 -0.6031 -0.6031 -0.6020 -0.6020 4.4160 4.4160 4.4182 4.4182 4.7058 4.7058 4.8633 4.8633 4.9787 4.9787 5.0454 5.0454 5.6553 5.6553 5.7272 5.7272 5.9623 5.9623 6.1156 6.1156 6.1329 6.1329 6.2313 6.2313 6.4462 6.4462 6.9380 6.9380 6.9752 6.9752 6.9980 6.9980 7.2102 7.2102 7.4200 7.4200 7.6779 7.6779 7.8754 7.8754 8.4217 8.4217 8.5024 8.5024 8.6566 8.6566 8.9197 8.9197 9.1727 9.1727 9.3001 9.3001 9.3290 9.3290 9.7021 9.7021 9.7768 9.7768 9.9158 9.9158 10.0169 10.0169 10.2094 10.2094 10.2470 10.2470 10.4116 10.4116 11.7092 11.7092 11.7397 11.7397 11.9575 11.9575 11.9860 11.9860 11.9917 11.9917 12.2241 12.2241 12.3806 12.3806 12.3845 12.3845 12.6484 12.6484 12.8675 12.8676 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 0.6749 0.6749 0.1163 0.1163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-1.4657 ( 13554 PWs) bands (ev): -44.3541 -44.3541 -44.3541 -44.3541 -44.3456 -44.3456 -44.3456 -44.3456 -44.3452 -44.3452 -44.3452 -44.3452 -22.1306 -22.1306 -22.1305 -22.1305 -22.0984 -22.0984 -22.0981 -22.0981 -22.0645 -22.0645 -22.0644 -22.0644 -20.2331 -20.2331 -20.2318 -20.2318 -20.1829 -20.1829 -20.1807 -20.1807 -20.1305 -20.1305 -20.1299 -20.1299 -19.8362 -19.8362 -19.8314 -19.8314 -19.8314 -19.8314 -19.8215 -19.8215 -19.8113 -19.8113 -19.8065 -19.8065 -2.0094 -2.0094 -2.0093 -2.0093 -0.7646 -0.7646 -0.7645 -0.7645 -0.7517 -0.7517 -0.7514 -0.7514 -0.5246 -0.5246 -0.5246 -0.5246 4.1272 4.1272 4.1386 4.1386 4.6689 4.6689 4.7580 4.7580 4.9902 4.9902 5.1122 5.1122 5.3844 5.3844 5.4198 5.4198 5.8749 5.8749 5.9334 5.9334 6.0664 6.0664 6.0879 6.0879 6.5963 6.5963 6.6846 6.6846 6.9916 6.9916 7.1113 7.1113 7.1862 7.1862 7.4451 7.4451 7.5717 7.5717 7.8049 7.8049 8.4306 8.4306 8.5072 8.5072 8.6425 8.6425 8.7248 8.7248 9.2839 9.2839 9.3352 9.3352 9.3372 9.3372 9.4568 9.4568 9.6507 9.6507 9.8833 9.8833 10.3296 10.3296 10.3412 10.3412 10.3973 10.3973 10.4018 10.4018 11.9154 11.9154 11.9452 11.9452 11.9623 11.9623 11.9800 11.9800 12.1608 12.1608 12.1859 12.1859 12.6971 12.6972 12.7209 12.7209 12.7632 12.7632 12.7734 12.7734 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 0.0003 0.0003 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 the Fermi energy is 10.2194 ev ! total energy = -935.81081073 Ry Harris-Foulkes estimate = -935.81081073 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -538.14004486 Ry hartree contribution = 318.08689567 Ry xc contribution = -246.58239021 Ry ewald contribution = -469.17444383 Ry smearing contrib. (-TS) = -0.00082749 Ry convergence has been achieved in 11 iterations Writing output data file Nb3Te4.save init_run : 8.10s CPU 8.25s WALL ( 1 calls) electrons : 236.89s CPU 238.54s WALL ( 1 calls) Called by init_run: wfcinit : 7.59s CPU 7.67s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 207.25s CPU 208.66s WALL ( 11 calls) sum_band : 27.29s CPU 27.47s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.15s CPU 0.14s WALL ( 12 calls) newd : 2.12s CPU 2.16s WALL ( 12 calls) mix_rho : 0.11s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.26s WALL ( 345 calls) cegterg : 202.55s CPU 203.86s WALL ( 165 calls) Called by sum_band: sum_band:bec : 2.86s CPU 2.81s WALL ( 165 calls) addusdens : 0.79s CPU 0.80s WALL ( 11 calls) Called by *egterg: h_psi : 131.09s CPU 132.35s WALL ( 867 calls) s_psi : 10.94s CPU 10.92s WALL ( 867 calls) g_psi : 0.13s CPU 0.12s WALL ( 687 calls) cdiaghg : 50.73s CPU 50.90s WALL ( 852 calls) cegterg:over : 6.92s CPU 6.96s WALL ( 687 calls) cegterg:upda : 4.40s CPU 4.43s WALL ( 687 calls) cegterg:last : 1.65s CPU 1.59s WALL ( 165 calls) cdiaghg:chol : 1.84s CPU 1.89s WALL ( 852 calls) cdiaghg:inve : 1.59s CPU 1.52s WALL ( 852 calls) cdiaghg:para : 3.23s CPU 3.39s WALL ( 1704 calls) Called by h_psi: h_psi:vloc : 112.76s CPU 113.96s WALL ( 867 calls) h_psi:vnl : 18.22s CPU 18.26s WALL ( 867 calls) add_vuspsi : 9.61s CPU 9.62s WALL ( 867 calls) General routines calbec : 11.49s CPU 11.59s WALL ( 1032 calls) fft : 0.44s CPU 0.43s WALL ( 356 calls) ffts : 0.06s CPU 0.08s WALL ( 92 calls) fftw : 128.28s CPU 129.60s WALL ( 337908 calls) interpolate : 0.18s CPU 0.19s WALL ( 92 calls) Parallel routines fft_scatter : 81.81s CPU 82.47s WALL ( 338356 calls) PWSCF : 4m15.34s CPU 4m19.00s WALL This run was terminated on: 8:12:15 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=