Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 8:24 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 2483 1507 231 Max 104 75 22 2486 1521 234 Sum 7483 5389 1531 178853 108991 16739 bravais-lattice index = 14 lattice parameter (alat) = 20.1653 a.u. unit-cell volume = 2426.8857 (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)= 20.165266 celldm(2)= 1.000000 celldm(3)= 0.341749 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 0.341749 ) 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 2.926127 ) 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 ) ( -0.1708743 ) 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 ) ( -0.1708743 ) 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 ) ( -0.1708743 ) 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 ) ( -0.1708743 ) 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 ) ( -0.1708743 ) 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 ) ( -0.1708743 ) 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 0.3657659), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.7315318), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 1.0972976), wk = 0.0277778 k( 5) = ( 0.0000000 0.0000000 -1.4630635), wk = 0.0138889 k( 6) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 0.3849002 0.3657659), wk = 0.1666667 k( 8) = ( 0.0000000 0.3849002 0.7315318), wk = 0.1666667 k( 9) = ( 0.0000000 0.3849002 1.0972976), wk = 0.1666667 k( 10) = ( 0.0000000 0.3849002 -1.4630635), wk = 0.0833333 k( 11) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0277778 k( 12) = ( 0.3333333 0.5773503 0.3657659), wk = 0.0555556 k( 13) = ( 0.3333333 0.5773503 0.7315318), wk = 0.0555556 k( 14) = ( 0.3333333 0.5773503 1.0972976), wk = 0.0555556 k( 15) = ( 0.3333333 0.5773503 -1.4630635), 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: 178853 G-vectors FFT dimensions: ( 108, 108, 36) Smooth grid: 108991 G-vectors FFT dimensions: ( 90, 90, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 390, 152) NL pseudopotentials 1.42 Mb ( 195, 476) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 2486) G-vector shells 0.01 Mb ( 1207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.62 Mb ( 390, 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 9.9 secs per-process dynamical memory: 68.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 26.7 secs total energy = -936.27822646 Ry Harris-Foulkes estimate = -937.42505078 Ry estimated scf accuracy < 1.45803312 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 4.7 total cpu time spent up to now is 52.4 secs total energy = -935.35154566 Ry Harris-Foulkes estimate = -939.00139885 Ry estimated scf accuracy < 12.43432673 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 5.9 total cpu time spent up to now is 80.9 secs total energy = -937.12305034 Ry Harris-Foulkes estimate = -937.21095331 Ry estimated scf accuracy < 0.22222319 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 4.1 total cpu time spent up to now is 100.7 secs total energy = -937.16591202 Ry Harris-Foulkes estimate = -937.17360789 Ry estimated scf accuracy < 0.02234443 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 5.3 total cpu time spent up to now is 121.3 secs total energy = -937.17002313 Ry Harris-Foulkes estimate = -937.17015585 Ry estimated scf accuracy < 0.00151219 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 6.5 total cpu time spent up to now is 145.7 secs total energy = -937.17039478 Ry Harris-Foulkes estimate = -937.17043329 Ry estimated scf accuracy < 0.00018102 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 2.9 total cpu time spent up to now is 164.1 secs total energy = -937.17042414 Ry Harris-Foulkes estimate = -937.17043338 Ry estimated scf accuracy < 0.00001724 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 2.9 total cpu time spent up to now is 181.6 secs total energy = -937.17042835 Ry Harris-Foulkes estimate = -937.17042861 Ry estimated scf accuracy < 0.00000058 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-10, avg # of iterations = 4.2 total cpu time spent up to now is 204.2 secs total energy = -937.17042858 Ry Harris-Foulkes estimate = -937.17042862 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-11, avg # of iterations = 2.3 total cpu time spent up to now is 221.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13695 PWs) bands (ev): -44.6420 -44.6420 -44.6400 -44.6400 -44.6400 -44.6400 -44.5746 -44.5746 -44.5729 -44.5729 -44.5729 -44.5729 -22.2624 -22.2624 -22.2610 -22.2610 -22.2522 -22.2522 -22.1257 -22.1257 -22.1239 -22.1239 -22.1111 -22.1111 -20.2490 -20.2490 -20.2421 -20.2421 -20.2312 -20.2312 -20.1117 -20.1117 -20.1018 -20.1018 -20.1007 -20.1007 -20.0980 -20.0980 -20.0941 -20.0941 -20.0841 -20.0841 -19.9016 -19.9016 -19.8950 -19.8950 -19.8933 -19.8933 -2.8167 -2.8167 -2.1485 -2.1485 -1.4535 -1.4535 -1.4416 -1.4416 -1.2786 -1.2786 -1.2731 -1.2731 -1.1690 -1.1690 -0.7523 -0.7523 4.8988 4.8988 5.0282 5.0282 5.0542 5.0542 5.1229 5.1229 5.5738 5.5738 5.8487 5.8487 5.8653 5.8653 5.9627 5.9627 6.1380 6.1380 6.2083 6.2083 7.2024 7.2024 7.5450 7.5450 7.6287 7.6287 7.8878 7.8878 8.1843 8.1843 8.1944 8.1944 8.5842 8.5842 8.6022 8.6022 8.6418 8.6418 8.7015 8.7015 8.8339 8.8339 8.9091 8.9091 8.9371 8.9371 9.3131 9.3131 9.4780 9.4780 9.4942 9.4942 9.6640 9.6640 9.6685 9.6685 9.9979 9.9979 10.2242 10.2242 10.4452 10.4452 10.4614 10.4614 10.4615 10.4615 11.2872 11.2872 11.3374 11.3374 11.3451 11.3451 11.6243 11.6243 11.8209 11.8209 11.8686 11.8686 12.0426 12.0426 12.0781 12.0781 12.4123 12.4123 12.4408 12.4408 12.8344 12.8356 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 0.8920 0.8920 0.7140 0.7140 0.7126 0.7126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3658 ( 13695 PWs) bands (ev): -44.6387 -44.6387 -44.6366 -44.6366 -44.6366 -44.6366 -44.5764 -44.5764 -44.5746 -44.5746 -44.5746 -44.5746 -22.2606 -22.2606 -22.2593 -22.2593 -22.2507 -22.2507 -22.1342 -22.1342 -22.1325 -22.1325 -22.1203 -22.1203 -20.2523 -20.2523 -20.2463 -20.2463 -20.2356 -20.2356 -20.1328 -20.1328 -20.1272 -20.1272 -20.1140 -20.1140 -20.0832 -20.0832 -20.0743 -20.0743 -20.0676 -20.0676 -19.9108 -19.9108 -19.9025 -19.9025 -19.9016 -19.9016 -2.6596 -2.6596 -2.0570 -2.0570 -1.3560 -1.3560 -1.3447 -1.3447 -1.1760 -1.1760 -1.1713 -1.1713 -1.1325 -1.1325 -0.6843 -0.6843 5.0175 5.0175 5.1297 5.1297 5.1381 5.1381 5.2213 5.2213 5.6453 5.6453 5.8822 5.8822 5.9521 5.9521 5.9678 5.9678 6.0899 6.0899 6.2207 6.2207 6.8515 6.8515 6.9878 6.9878 7.6174 7.6174 7.8701 7.8701 7.9017 7.9017 7.9289 7.9289 8.2212 8.2212 8.2254 8.2254 8.3053 8.3053 8.5106 8.5106 8.6854 8.6854 8.7563 8.7563 8.8039 8.8039 9.1659 9.1659 9.2984 9.2984 9.5428 9.5428 9.6739 9.6739 9.7463 9.7463 9.7498 9.7498 9.9512 9.9512 10.2408 10.2408 10.4448 10.4448 10.5071 10.5071 11.2840 11.2840 11.3601 11.3601 11.7020 11.7020 11.8692 11.8692 11.9325 11.9325 11.9838 11.9838 12.0222 12.0222 12.0257 12.0257 12.2664 12.2664 12.5143 12.5143 12.5521 12.5521 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 0.8946 0.8946 0.0802 0.0802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7315 ( 13653 PWs) bands (ev): -44.6294 -44.6294 -44.6272 -44.6272 -44.6272 -44.6272 -44.5817 -44.5817 -44.5799 -44.5799 -44.5799 -44.5799 -22.2544 -22.2544 -22.2531 -22.2531 -22.2451 -22.2451 -22.1574 -22.1574 -22.1559 -22.1559 -22.1450 -22.1450 -20.2576 -20.2576 -20.2534 -20.2534 -20.2428 -20.2428 -20.1641 -20.1641 -20.1596 -20.1596 -20.1470 -20.1470 -20.0588 -20.0588 -20.0493 -20.0493 -20.0440 -20.0440 -19.9335 -19.9335 -19.9230 -19.9230 -19.9221 -19.9221 -2.2175 -2.2175 -1.8129 -1.8129 -1.0932 -1.0932 -1.0839 -1.0839 -1.0514 -1.0514 -0.9133 -0.9133 -0.9110 -0.9110 -0.5320 -0.5320 5.0583 5.0583 5.2051 5.2051 5.2052 5.2052 5.2957 5.2957 5.3582 5.3582 5.4914 5.4914 6.0683 6.0683 6.1680 6.1680 6.1939 6.1939 6.2990 6.2990 6.3662 6.3662 6.8420 6.8420 7.3046 7.3046 7.4597 7.4597 7.4884 7.4884 7.4964 7.4964 7.5875 7.5875 7.6996 7.6996 7.9537 7.9537 8.0846 8.0846 8.1602 8.1602 8.1697 8.1697 8.2841 8.2841 8.3293 8.3293 9.2878 9.2878 9.3376 9.3376 9.3462 9.3462 9.5666 9.5666 9.6506 9.6506 10.0287 10.0287 10.5904 10.5904 10.6523 10.6523 10.7104 10.7104 11.4227 11.4227 11.4932 11.4932 11.6007 11.6007 11.9340 11.9340 11.9410 11.9410 12.0798 12.0798 12.1639 12.1639 12.1738 12.1738 12.3989 12.3989 12.6911 12.6911 12.7545 12.7545 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 0.0002 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 k = 0.0000 0.0000 1.0973 ( 13581 PWs) bands (ev): -44.6164 -44.6164 -44.6142 -44.6142 -44.6142 -44.6142 -44.5905 -44.5905 -44.5886 -44.5886 -44.5886 -44.5886 -22.2410 -22.2410 -22.2398 -22.2398 -22.2321 -22.2321 -22.1884 -22.1884 -22.1871 -22.1871 -22.1778 -22.1778 -20.2551 -20.2551 -20.2518 -20.2518 -20.2405 -20.2405 -20.2003 -20.2003 -20.1963 -20.1963 -20.1865 -20.1865 -20.0295 -20.0295 -20.0202 -20.0202 -20.0144 -20.0144 -19.9625 -19.9625 -19.9520 -19.9520 -19.9494 -19.9494 -1.6073 -1.6073 -1.5061 -1.5061 -0.9871 -0.9871 -0.7667 -0.7667 -0.7597 -0.7597 -0.6366 -0.6366 -0.6360 -0.6360 -0.4835 -0.4835 4.3400 4.3400 4.6301 4.6301 4.8785 4.8785 4.9460 4.9460 5.2983 5.2983 5.3081 5.3081 6.1411 6.1411 6.1785 6.1785 6.2130 6.2130 6.3558 6.3558 6.5029 6.5029 6.5187 6.5187 6.9053 6.9053 7.1451 7.1451 7.3191 7.3191 7.3562 7.3562 7.5047 7.5047 7.5553 7.5553 7.8063 7.8063 7.8442 7.8442 7.9090 7.9090 7.9275 7.9275 8.0174 8.0174 8.1253 8.1253 9.0891 9.0891 9.0902 9.0902 9.1898 9.1898 9.2632 9.2632 9.3889 9.3889 9.9698 9.9698 11.1139 11.1139 11.1413 11.1413 11.2357 11.2357 11.4155 11.4155 11.4280 11.4280 11.7265 11.7265 12.0965 12.0965 12.1044 12.1044 12.1191 12.1191 12.2029 12.2029 12.2581 12.2581 12.5028 12.5028 12.5849 12.5849 12.8049 12.8049 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 0.0000-1.4631 ( 13588 PWs) bands (ev): -44.6027 -44.6027 -44.6027 -44.6027 -44.6006 -44.6006 -44.6006 -44.6006 -44.6006 -44.6006 -44.6006 -44.6006 -22.2185 -22.2185 -22.2185 -22.2185 -22.2173 -22.2173 -22.2173 -22.2173 -22.2092 -22.2092 -22.2092 -22.2092 -20.2422 -20.2422 -20.2422 -20.2422 -20.2237 -20.2237 -20.2237 -20.2237 -20.2211 -20.2211 -20.2211 -20.2211 -19.9994 -19.9994 -19.9994 -19.9994 -19.9824 -19.9824 -19.9824 -19.9824 -19.9814 -19.9814 -19.9814 -19.9814 -1.2976 -1.2976 -1.2976 -1.2976 -0.7654 -0.7654 -0.7654 -0.7654 -0.5619 -0.5619 -0.5619 -0.5619 -0.5575 -0.5575 -0.5575 -0.5575 4.1549 4.1549 4.1549 4.1549 4.9059 4.9059 4.9059 4.9059 4.9399 4.9399 4.9399 4.9399 6.0588 6.0588 6.0588 6.0588 6.3026 6.3026 6.3026 6.3026 6.3118 6.3118 6.3118 6.3118 7.1857 7.1857 7.1857 7.1857 7.3487 7.3487 7.3487 7.3487 7.5444 7.5444 7.5444 7.5444 7.7753 7.7753 7.7753 7.7753 8.0308 8.0308 8.0308 8.0308 8.0989 8.0989 8.0989 8.0989 8.9509 8.9509 8.9509 8.9509 8.9879 8.9879 8.9879 8.9879 9.6677 9.6677 9.6677 9.6677 11.3339 11.3339 11.3339 11.3339 11.3538 11.3538 11.3538 11.3538 11.8181 11.8181 11.8181 11.8181 12.1696 12.1696 12.1696 12.1696 12.2012 12.2012 12.2012 12.2012 12.3884 12.3884 12.3884 12.3884 12.8829 12.8829 12.8829 12.8829 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 ( 13646 PWs) bands (ev): -44.6415 -44.6415 -44.6403 -44.6403 -44.6399 -44.6399 -44.5741 -44.5741 -44.5731 -44.5731 -44.5728 -44.5728 -22.2618 -22.2618 -22.2597 -22.2597 -22.2543 -22.2543 -22.1249 -22.1249 -22.1216 -22.1216 -22.1138 -22.1138 -20.2470 -20.2470 -20.2417 -20.2417 -20.2345 -20.2345 -20.1088 -20.1088 -20.1031 -20.1031 -20.1010 -20.1010 -20.0986 -20.0986 -20.0917 -20.0917 -20.0860 -20.0860 -19.9001 -19.9001 -19.8960 -19.8960 -19.8940 -19.8940 -2.7008 -2.7008 -2.3301 -2.3301 -1.6095 -1.6095 -1.5750 -1.5750 -1.1781 -1.1781 -1.0816 -1.0816 -0.9960 -0.9960 -0.8091 -0.8091 4.3664 4.3664 4.5096 4.5096 5.0188 5.0188 5.3702 5.3702 5.7297 5.7297 5.9206 5.9206 6.1170 6.1170 6.2515 6.2515 6.5959 6.5959 6.8444 6.8444 7.2279 7.2279 7.3751 7.3751 7.4976 7.4976 7.7925 7.7925 8.1108 8.1108 8.1723 8.1723 8.2233 8.2233 8.4915 8.4915 8.5950 8.5950 8.6762 8.6762 8.7617 8.7617 8.8439 8.8439 8.9913 8.9913 9.1754 9.1754 9.2900 9.2900 9.3481 9.3481 9.6014 9.6014 9.7634 9.7634 10.0657 10.0657 10.0865 10.0865 10.1774 10.1774 10.3918 10.3918 10.6180 10.6180 11.2379 11.2379 11.3339 11.3339 11.3736 11.3736 11.6673 11.6673 11.8960 11.8960 11.9600 11.9600 11.9917 11.9917 12.0425 12.0425 12.7148 12.7148 12.7449 12.7449 12.7703 12.7703 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3658 ( 13651 PWs) bands (ev): -44.6382 -44.6382 -44.6369 -44.6369 -44.6365 -44.6365 -44.5760 -44.5760 -44.5749 -44.5749 -44.5745 -44.5745 -22.2601 -22.2601 -22.2581 -22.2581 -22.2528 -22.2528 -22.1335 -22.1335 -22.1303 -22.1303 -22.1229 -22.1229 -20.2507 -20.2507 -20.2470 -20.2470 -20.2368 -20.2368 -20.1318 -20.1318 -20.1286 -20.1286 -20.1137 -20.1137 -20.0809 -20.0809 -20.0756 -20.0756 -20.0679 -20.0679 -19.9093 -19.9093 -19.9045 -19.9045 -19.9013 -19.9013 -2.5513 -2.5513 -2.2135 -2.2135 -1.5128 -1.5128 -1.4661 -1.4661 -1.1276 -1.1276 -0.9998 -0.9998 -0.9293 -0.9293 -0.7383 -0.7383 4.5409 4.5409 4.6681 4.6681 5.1306 5.1306 5.4289 5.4289 5.7929 5.7929 5.9478 5.9478 6.1280 6.1280 6.2755 6.2755 6.4845 6.4845 6.6601 6.6601 6.8210 6.8210 7.0525 7.0525 7.4470 7.4470 7.6977 7.6977 7.7601 7.7601 7.9111 7.9111 8.0358 8.0358 8.1302 8.1302 8.3092 8.3092 8.3777 8.3777 8.4780 8.4780 8.6719 8.6719 8.8697 8.8697 9.1439 9.1439 9.2740 9.2740 9.4948 9.4948 9.6199 9.6199 9.7975 9.7975 9.9568 9.9568 10.0665 10.0665 10.1823 10.1823 10.3376 10.3376 10.4727 10.4727 11.2495 11.2495 11.3721 11.3721 11.5384 11.5384 11.8094 11.8094 11.9107 11.9107 12.0398 12.0398 12.1713 12.1713 12.2434 12.2434 12.3469 12.3469 12.5204 12.5204 12.5459 12.5459 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 0.5218 0.5218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7315 ( 13645 PWs) bands (ev): -44.6290 -44.6290 -44.6277 -44.6277 -44.6272 -44.6272 -44.5813 -44.5813 -44.5802 -44.5802 -44.5799 -44.5799 -22.2539 -22.2539 -22.2520 -22.2520 -22.2471 -22.2471 -22.1567 -22.1567 -22.1539 -22.1539 -22.1473 -22.1473 -20.2569 -20.2569 -20.2544 -20.2544 -20.2422 -20.2422 -20.1638 -20.1638 -20.1612 -20.1612 -20.1465 -20.1465 -20.0570 -20.0570 -20.0518 -20.0518 -20.0426 -20.0426 -19.9319 -19.9319 -19.9262 -19.9262 -19.9207 -19.9207 -2.1349 -2.1349 -1.9025 -1.9025 -1.2513 -1.2513 -1.1737 -1.1737 -1.0083 -1.0083 -0.7961 -0.7961 -0.7550 -0.7550 -0.5762 -0.5762 4.9478 4.9478 5.0410 5.0410 5.2656 5.2656 5.2938 5.2938 5.4452 5.4452 5.5421 5.5421 6.0229 6.0229 6.1271 6.1271 6.3228 6.3228 6.4087 6.4087 6.5058 6.5058 6.7241 6.7241 7.1686 7.1686 7.2303 7.2303 7.3905 7.3905 7.4661 7.4661 7.6168 7.6168 7.6876 7.6876 7.9119 7.9119 8.0936 8.0936 8.2245 8.2245 8.2755 8.2755 8.4473 8.4473 8.5910 8.5910 9.1690 9.1690 9.3280 9.3280 9.4234 9.4234 9.5413 9.5413 9.8122 9.8122 10.1245 10.1245 10.4895 10.4895 10.5070 10.5070 10.6025 10.6025 11.3572 11.3572 11.6005 11.6005 11.7023 11.7023 11.9497 11.9497 11.9682 11.9682 12.0758 12.0758 12.2061 12.2061 12.2999 12.2999 12.4074 12.4074 12.5095 12.5095 12.6322 12.6323 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 0.2406 0.2406 0.0807 0.0807 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 1.0973 ( 13608 PWs) bands (ev): -44.6161 -44.6161 -44.6148 -44.6148 -44.6143 -44.6143 -44.5902 -44.5902 -44.5891 -44.5891 -44.5887 -44.5887 -22.2406 -22.2406 -22.2388 -22.2388 -22.2341 -22.2341 -22.1879 -22.1879 -22.1853 -22.1853 -22.1797 -22.1797 -20.2543 -20.2543 -20.2524 -20.2524 -20.2397 -20.2397 -20.2006 -20.2006 -20.1983 -20.1983 -20.1856 -20.1856 -20.0279 -20.0279 -20.0227 -20.0227 -20.0128 -20.0128 -19.9611 -19.9611 -19.9553 -19.9553 -19.9479 -19.9479 -1.5801 -1.5801 -1.5225 -1.5225 -0.9589 -0.9589 -0.8501 -0.8501 -0.8022 -0.8022 -0.6184 -0.6184 -0.5715 -0.5715 -0.4810 -0.4810 4.3369 4.3369 4.5181 4.5181 4.9414 4.9414 5.1415 5.1415 5.3690 5.3690 5.4747 5.4747 5.8298 5.8298 6.0007 6.0007 6.1536 6.1536 6.3710 6.3710 6.4687 6.4687 6.6540 6.6540 6.9091 6.9091 7.0260 7.0260 7.1407 7.1407 7.3700 7.3700 7.4536 7.4536 7.6006 7.6006 7.7192 7.7192 7.8253 7.8253 7.9525 7.9525 8.0361 8.0361 8.2197 8.2197 8.3299 8.3299 8.9684 8.9684 9.0517 9.0517 9.1887 9.1887 9.2627 9.2627 9.5927 9.5927 9.9169 9.9169 10.9980 10.9980 11.0343 11.0343 11.1198 11.1198 11.3398 11.3398 11.6613 11.6613 11.9155 11.9155 12.0698 12.0698 12.1116 12.1116 12.2250 12.2250 12.2696 12.2696 12.3152 12.3152 12.5061 12.5061 12.6182 12.6182 12.7569 12.7569 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 0.3849-1.4631 ( 13594 PWs) bands (ev): -44.6028 -44.6028 -44.6028 -44.6028 -44.6007 -44.6007 -44.6007 -44.6007 -44.6006 -44.6006 -44.6006 -44.6006 -22.2186 -22.2186 -22.2186 -22.2186 -22.2171 -22.2171 -22.2171 -22.2171 -22.2092 -22.2092 -22.2092 -22.2092 -20.2401 -20.2401 -20.2401 -20.2401 -20.2276 -20.2276 -20.2276 -20.2276 -20.2194 -20.2194 -20.2194 -20.2194 -19.9969 -19.9969 -19.9969 -19.9969 -19.9876 -19.9876 -19.9876 -19.9876 -19.9785 -19.9785 -19.9785 -19.9785 -1.2971 -1.2971 -1.2971 -1.2971 -0.7617 -0.7617 -0.7617 -0.7617 -0.5704 -0.5704 -0.5704 -0.5704 -0.5532 -0.5532 -0.5532 -0.5532 4.0320 4.0320 4.0322 4.0322 4.9501 4.9501 4.9533 4.9533 5.1845 5.1845 5.1874 5.1874 5.8186 5.8186 5.8314 5.8314 6.3030 6.3030 6.3544 6.3544 6.6036 6.6036 6.6637 6.6637 7.0188 7.0188 7.0323 7.0323 7.2136 7.2136 7.2387 7.2387 7.4403 7.4403 7.4584 7.4584 7.7010 7.7010 7.7932 7.7932 7.9483 7.9483 7.9984 7.9984 8.0770 8.0770 8.0853 8.0853 8.9938 8.9938 8.9990 8.9990 9.0754 9.0754 9.0807 9.0807 9.6607 9.6607 9.6614 9.6614 11.2640 11.2640 11.2705 11.2705 11.3196 11.3196 11.3259 11.3259 11.9584 11.9584 11.9684 11.9684 12.2079 12.2079 12.2118 12.2118 12.2634 12.2634 12.2787 12.2787 12.4499 12.4499 12.4524 12.4524 12.8235 12.8235 12.8354 12.8354 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 ( 13644 PWs) bands (ev): -44.6409 -44.6409 -44.6409 -44.6409 -44.6399 -44.6399 -44.5736 -44.5736 -44.5736 -44.5736 -44.5727 -44.5727 -22.2617 -22.2617 -22.2575 -22.2575 -22.2568 -22.2568 -22.1248 -22.1248 -22.1181 -22.1181 -22.1173 -22.1173 -20.2457 -20.2457 -20.2409 -20.2409 -20.2369 -20.2369 -20.1072 -20.1072 -20.1030 -20.1030 -20.1021 -20.1021 -20.0987 -20.0987 -20.0900 -20.0900 -20.0878 -20.0878 -19.8985 -19.8985 -19.8975 -19.8975 -19.8943 -19.8943 -2.5283 -2.5283 -2.5259 -2.5259 -1.7752 -1.7752 -1.3463 -1.3463 -1.3444 -1.3444 -0.9312 -0.9312 -0.9275 -0.9275 -0.8746 -0.8746 4.1448 4.1448 4.6593 4.6593 4.7273 4.7273 5.2649 5.2649 5.8579 5.8579 5.9261 5.9261 6.3466 6.3466 6.7931 6.7931 6.8237 6.8237 6.8657 6.8657 7.2285 7.2285 7.2796 7.2796 7.4613 7.4613 7.5432 7.5432 7.9285 7.9285 8.1586 8.1586 8.2844 8.2844 8.4862 8.4862 8.5914 8.5914 8.7054 8.7054 8.8079 8.8079 8.8311 8.8311 8.8677 8.8677 8.8849 8.8849 9.2471 9.2471 9.3607 9.3607 9.3920 9.3920 9.9167 9.9167 9.9393 9.9393 10.1768 10.1768 10.2891 10.2891 10.3080 10.3080 10.5496 10.5496 11.2515 11.2515 11.2751 11.2751 11.3898 11.3898 11.6172 11.6172 11.8808 11.8808 11.8922 11.8922 11.9181 11.9181 12.6772 12.6772 12.7115 12.7115 12.8000 12.8000 12.8416 12.8416 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3658 ( 13650 PWs) bands (ev): -44.6376 -44.6376 -44.6376 -44.6376 -44.6365 -44.6365 -44.5755 -44.5755 -44.5755 -44.5755 -44.5744 -44.5744 -22.2600 -22.2600 -22.2560 -22.2560 -22.2552 -22.2552 -22.1333 -22.1333 -22.1269 -22.1269 -22.1262 -22.1262 -20.2493 -20.2493 -20.2479 -20.2479 -20.2375 -20.2375 -20.1304 -20.1304 -20.1302 -20.1302 -20.1136 -20.1136 -20.0783 -20.0783 -20.0776 -20.0776 -20.0681 -20.0681 -19.9077 -19.9077 -19.9062 -19.9062 -19.9013 -19.9013 -2.3920 -2.3920 -2.3899 -2.3899 -1.6600 -1.6600 -1.2714 -1.2714 -1.2701 -1.2701 -0.8689 -0.8689 -0.8646 -0.8646 -0.8001 -0.8001 4.3395 4.3395 4.8088 4.8088 4.8718 4.8718 5.3416 5.3416 5.8804 5.8804 5.9775 5.9775 6.3519 6.3519 6.6158 6.6158 6.6954 6.6954 6.7018 6.7018 6.9127 6.9127 6.9482 6.9482 7.3583 7.3583 7.4877 7.4877 7.7895 7.7895 7.9507 7.9507 7.9632 7.9632 8.0564 8.0564 8.1649 8.1649 8.2486 8.2486 8.3528 8.3528 8.6999 8.6999 8.9763 8.9763 9.1002 9.1002 9.3566 9.3566 9.4882 9.4882 9.5416 9.5416 9.9850 9.9850 9.9860 9.9860 10.0876 10.0876 10.1533 10.1533 10.1658 10.1658 10.4449 10.4449 11.1470 11.1470 11.4228 11.4228 11.4734 11.4734 11.8213 11.8213 12.0052 12.0052 12.0342 12.0342 12.1376 12.1376 12.4219 12.4219 12.4255 12.4255 12.5434 12.5434 12.5708 12.5708 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 0.8935 0.8935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7315 ( 13608 PWs) bands (ev): -44.6283 -44.6283 -44.6283 -44.6283 -44.6271 -44.6271 -44.5807 -44.5807 -44.5807 -44.5807 -44.5797 -44.5797 -22.2538 -22.2538 -22.2501 -22.2501 -22.2493 -22.2493 -22.1566 -22.1566 -22.1509 -22.1509 -22.1502 -22.1502 -20.2562 -20.2562 -20.2552 -20.2552 -20.2419 -20.2419 -20.1629 -20.1629 -20.1627 -20.1627 -20.1462 -20.1462 -20.0555 -20.0555 -20.0535 -20.0535 -20.0422 -20.0422 -19.9302 -19.9302 -19.9283 -19.9283 -19.9204 -19.9204 -2.0201 -2.0201 -2.0187 -2.0187 -1.3432 -1.3432 -1.0809 -1.0809 -1.0807 -1.0807 -0.7142 -0.7142 -0.7090 -0.7090 -0.6227 -0.6227 4.8613 4.8613 5.1088 5.1088 5.1917 5.1917 5.2875 5.2875 5.4825 5.4825 5.5391 5.5391 6.1400 6.1400 6.1563 6.1563 6.2141 6.2141 6.4878 6.4878 6.5665 6.5665 6.6541 6.6541 7.0138 7.0138 7.3496 7.3496 7.4115 7.4115 7.4518 7.4518 7.5130 7.5130 7.5596 7.5596 7.9251 7.9251 8.0502 8.0502 8.3423 8.3423 8.4376 8.4376 8.4584 8.4584 8.6318 8.6318 9.2317 9.2317 9.2653 9.2653 9.3609 9.3609 9.5591 9.5591 10.0209 10.0209 10.0443 10.0443 10.4578 10.4578 10.4898 10.4898 10.5374 10.5374 11.2651 11.2651 11.6624 11.6624 11.7156 11.7156 12.0074 12.0074 12.0505 12.0505 12.0867 12.0867 12.2578 12.2578 12.2697 12.2697 12.2933 12.2933 12.5608 12.5608 12.6120 12.6121 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 0.7651 0.7651 0.2374 0.2374 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0973 ( 13632 PWs) bands (ev): -44.6155 -44.6155 -44.6155 -44.6155 -44.6144 -44.6144 -44.5897 -44.5897 -44.5896 -44.5896 -44.5887 -44.5887 -22.2405 -22.2405 -22.2370 -22.2370 -22.2362 -22.2362 -22.1878 -22.1878 -22.1827 -22.1827 -22.1821 -22.1821 -20.2541 -20.2541 -20.2525 -20.2525 -20.2393 -20.2393 -20.2002 -20.2002 -20.1998 -20.1998 -20.1853 -20.1853 -20.0267 -20.0267 -20.0241 -20.0241 -20.0122 -20.0122 -19.9596 -19.9596 -19.9575 -19.9575 -19.9475 -19.9475 -1.5487 -1.5487 -1.5483 -1.5483 -0.9221 -0.9221 -0.8681 -0.8681 -0.8678 -0.8678 -0.5752 -0.5752 -0.5704 -0.5704 -0.4851 -0.4851 4.3983 4.3983 4.4058 4.4058 4.9671 4.9671 5.3108 5.3108 5.4053 5.4053 5.5743 5.5743 5.7262 5.7262 5.9160 5.9160 5.9256 5.9256 6.4702 6.4702 6.4806 6.4806 6.6481 6.6481 6.9428 6.9428 7.0226 7.0226 7.0572 7.0572 7.2910 7.2910 7.4388 7.4388 7.5256 7.5256 7.8503 7.8503 7.8550 7.8550 7.9975 7.9975 8.0087 8.0087 8.1838 8.1838 8.5133 8.5133 9.0094 9.0094 9.0339 9.0339 9.0655 9.0655 9.2710 9.2710 9.7801 9.7801 9.7865 9.7865 10.9334 10.9334 11.0523 11.0523 11.0793 11.0793 11.2465 11.2465 11.9193 11.9193 11.9543 11.9543 12.1087 12.1087 12.1108 12.1108 12.1960 12.1960 12.3402 12.3402 12.3643 12.3643 12.3771 12.3771 12.7187 12.7187 12.7317 12.7317 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 0.5774-1.4631 ( 13614 PWs) bands (ev): -44.6028 -44.6028 -44.6028 -44.6028 -44.6007 -44.6007 -44.6007 -44.6007 -44.6006 -44.6006 -44.6006 -44.6006 -22.2188 -22.2188 -22.2184 -22.2184 -22.2173 -22.2173 -22.2168 -22.2168 -22.2093 -22.2093 -22.2093 -22.2093 -20.2401 -20.2401 -20.2369 -20.2369 -20.2297 -20.2297 -20.2295 -20.2295 -20.2208 -20.2208 -20.2173 -20.2173 -19.9946 -19.9946 -19.9945 -19.9945 -19.9929 -19.9929 -19.9868 -19.9868 -19.9813 -19.9813 -19.9759 -19.9759 -1.2969 -1.2969 -1.2967 -1.2967 -0.7594 -0.7594 -0.7592 -0.7592 -0.5779 -0.5779 -0.5756 -0.5756 -0.5506 -0.5506 -0.5483 -0.5483 3.9778 3.9778 3.9876 3.9876 4.9516 4.9516 5.0617 5.0617 5.2482 5.2482 5.3595 5.3595 5.6722 5.6722 5.6855 5.6855 6.4008 6.4008 6.4819 6.4819 6.7274 6.7274 6.8677 6.8677 6.8739 6.8739 6.9003 6.9003 7.0200 7.0200 7.0754 7.0754 7.4564 7.4564 7.6264 7.6264 7.6699 7.6699 7.6706 7.6706 7.9516 7.9516 7.9938 7.9938 8.0237 8.0237 8.0622 8.0622 8.9608 8.9608 8.9942 8.9942 9.1092 9.1092 9.1883 9.1883 9.6431 9.6431 9.6631 9.6631 11.1951 11.1951 11.2287 11.2287 11.3343 11.3343 11.3726 11.3726 12.1085 12.1085 12.1273 12.1273 12.1671 12.1671 12.1772 12.1772 12.3194 12.3194 12.3240 12.3240 12.4508 12.4508 12.4794 12.4794 12.7752 12.7752 12.8139 12.8139 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 the Fermi energy is 10.4739 ev ! total energy = -937.17042860 Ry Harris-Foulkes estimate = -937.17042860 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -511.52736775 Ry hartree contribution = 303.95774235 Ry xc contribution = -245.07890632 Ry ewald contribution = -484.52114200 Ry smearing contrib. (-TS) = -0.00075488 Ry convergence has been achieved in 10 iterations Writing output data file Nb3Te4.save init_run : 7.56s CPU 7.69s WALL ( 1 calls) electrons : 210.25s CPU 211.71s WALL ( 1 calls) Called by init_run: wfcinit : 6.99s CPU 7.07s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 183.25s CPU 184.48s WALL ( 10 calls) sum_band : 24.93s CPU 25.10s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.12s WALL ( 11 calls) newd : 1.91s CPU 1.93s WALL ( 11 calls) mix_rho : 0.10s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.18s WALL ( 315 calls) cegterg : 179.03s CPU 180.19s WALL ( 150 calls) Called by sum_band: sum_band:bec : 2.60s CPU 2.58s WALL ( 150 calls) addusdens : 0.68s CPU 0.70s WALL ( 10 calls) Called by *egterg: h_psi : 117.49s CPU 118.53s WALL ( 781 calls) s_psi : 10.34s CPU 10.28s WALL ( 781 calls) g_psi : 0.10s CPU 0.10s WALL ( 616 calls) cdiaghg : 42.47s CPU 42.59s WALL ( 766 calls) cegterg:over : 6.34s CPU 6.40s WALL ( 616 calls) cegterg:upda : 3.81s CPU 3.85s WALL ( 616 calls) cegterg:last : 1.32s CPU 1.38s WALL ( 150 calls) cdiaghg:chol : 1.75s CPU 1.81s WALL ( 766 calls) cdiaghg:inve : 1.43s CPU 1.45s WALL ( 766 calls) cdiaghg:para : 3.16s CPU 3.12s WALL ( 1532 calls) Called by h_psi: h_psi:vloc : 100.36s CPU 101.44s WALL ( 781 calls) h_psi:vnl : 17.01s CPU 16.97s WALL ( 781 calls) add_vuspsi : 8.94s CPU 8.98s WALL ( 781 calls) General routines calbec : 10.76s CPU 10.64s WALL ( 931 calls) fft : 0.35s CPU 0.36s WALL ( 325 calls) ffts : 0.06s CPU 0.06s WALL ( 84 calls) fftw : 114.82s CPU 115.83s WALL ( 311664 calls) interpolate : 0.14s CPU 0.14s WALL ( 84 calls) Parallel routines fft_scatter : 72.14s CPU 72.44s WALL ( 312073 calls) PWSCF : 3m47.55s CPU 3m51.15s WALL This run was terminated on: 8:12:15 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=