Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:50 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 100 65 18 3260 1711 256 Max 101 66 20 3263 1726 257 Sum 7267 4741 1345 234907 123663 18453 bravais-lattice index = 14 lattice parameter (alat) = 18.5420 a.u. unit-cell volume = 2587.6506 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 138.00 number of Kohn-Sham states= 166 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 18.541991 celldm(2)= 1.000000 celldm(3)= 0.468712 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 0.468712 ) 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 2.133507 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Mo 14.00 95.94000 Mo( 1.00) Te 6.00 127.60000 Te( 1.00) Rb 9.00 85.46780 Rb( 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 ) ( -0.2343559 ) 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 ) ( -0.2343559 ) 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 ) ( -0.2343559 ) 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 ) ( 0.2343559 ) 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 ) ( 0.2343559 ) 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 ) ( 0.2343559 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3555845), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7111691), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0667536), wk = 0.0185185 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3849002 0.3555845), wk = 0.2222222 k( 7) = ( 0.0000000 0.3849002 0.7111691), wk = 0.2222222 k( 8) = ( 0.0000000 0.3849002 -1.0667536), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.5773503 0.3555845), wk = 0.0740741 k( 11) = ( 0.3333333 0.5773503 0.7111691), wk = 0.0740741 k( 12) = ( 0.3333333 0.5773503 -1.0667536), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.2222222 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0370370 Dense grid: 234907 G-vectors FFT dimensions: ( 108, 108, 50) Smooth grid: 123663 G-vectors FFT dimensions: ( 90, 90, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 436, 166) NL pseudopotentials 1.58 Mb ( 218, 476) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 3263) G-vector shells 0.01 Mb ( 1592) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.42 Mb ( 436, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 2.41 Mb ( 476, 2, 166) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 137.94761, renormalised to 138.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 25.1 secs total energy = -1122.76116094 Ry Harris-Foulkes estimate = -1127.76815061 Ry estimated scf accuracy < 5.80786481 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-03, avg # of iterations = 6.3 total cpu time spent up to now is 51.5 secs total energy = -1109.38548347 Ry Harris-Foulkes estimate = -1148.94554535 Ry estimated scf accuracy < 231.21795290 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-03, avg # of iterations = 5.2 total cpu time spent up to now is 75.6 secs total energy = -1127.10082058 Ry Harris-Foulkes estimate = -1127.32202311 Ry estimated scf accuracy < 0.53118483 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 2.7 total cpu time spent up to now is 89.9 secs total energy = -1127.12513416 Ry Harris-Foulkes estimate = -1127.16200166 Ry estimated scf accuracy < 0.15360907 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.7 total cpu time spent up to now is 102.1 secs total energy = -1127.11852311 Ry Harris-Foulkes estimate = -1127.13143122 Ry estimated scf accuracy < 0.04680671 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-05, avg # of iterations = 4.6 total cpu time spent up to now is 118.5 secs total energy = -1127.12391251 Ry Harris-Foulkes estimate = -1127.12470910 Ry estimated scf accuracy < 0.00212917 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 7.9 total cpu time spent up to now is 140.6 secs total energy = -1127.12445383 Ry Harris-Foulkes estimate = -1127.12459611 Ry estimated scf accuracy < 0.00029578 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 2.2 total cpu time spent up to now is 155.0 secs total energy = -1127.12450475 Ry Harris-Foulkes estimate = -1127.12450958 Ry estimated scf accuracy < 0.00001411 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.5 total cpu time spent up to now is 170.4 secs total energy = -1127.12450810 Ry Harris-Foulkes estimate = -1127.12450860 Ry estimated scf accuracy < 0.00000117 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-10, avg # of iterations = 3.8 total cpu time spent up to now is 186.9 secs total energy = -1127.12450848 Ry Harris-Foulkes estimate = -1127.12450849 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-11, avg # of iterations = 3.0 total cpu time spent up to now is 202.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15403 PWs) bands (ev): -51.3836 -51.3836 -51.2767 -51.2767 -51.2767 -51.2767 -51.2194 -51.2194 -51.1954 -51.1954 -51.1953 -51.1953 -27.2172 -27.2172 -27.2148 -27.2148 -27.2094 -27.2094 -27.0818 -27.0818 -27.0762 -27.0762 -26.8370 -26.8370 -24.9574 -24.9574 -24.7917 -24.7917 -24.7896 -24.7896 -24.7395 -24.7395 -24.7233 -24.7233 -24.7086 -24.7086 -24.5951 -24.5951 -24.5715 -24.5715 -24.3640 -24.3640 -24.3292 -24.3292 -24.3260 -24.3260 -24.2044 -24.2044 -17.9984 -17.9984 -17.9976 -17.9976 -3.5041 -3.5041 -3.4689 -3.4689 -3.1004 -3.1004 -3.0597 -3.0597 -2.5132 -2.5132 -2.0983 -2.0983 -2.0904 -2.0904 -1.4582 -1.4582 -1.1984 -1.1984 -1.0424 -1.0424 -0.8896 -0.8896 -0.7412 -0.7412 4.0948 4.0948 4.9618 4.9618 5.0673 5.0673 5.1220 5.1220 5.2717 5.2717 5.6159 5.6159 5.6920 5.6920 5.7651 5.7651 5.8702 5.8702 6.1556 6.1556 6.2230 6.2230 6.2690 6.2690 6.2722 6.2722 6.2891 6.2891 6.2987 6.2987 7.0845 7.0845 7.4154 7.4154 7.4526 7.4526 7.6460 7.6460 7.7671 7.7671 7.9733 7.9733 8.1941 8.1941 8.2689 8.2689 8.6659 8.6659 8.6929 8.6929 8.7387 8.7387 8.8174 8.8174 8.8727 8.8727 8.9000 8.9000 9.0654 9.0654 9.1834 9.1834 10.0347 10.0347 10.0681 10.0681 10.6746 10.6746 10.7864 10.7864 10.8758 10.8758 10.9910 10.9910 11.1333 11.1333 11.3784 11.3784 11.6713 11.6713 11.9160 11.9160 11.9527 11.9528 12.0046 12.0046 12.0296 12.0296 12.0317 12.0317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0895 0.0895 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3556 ( 15403 PWs) bands (ev): -51.3726 -51.3726 -51.2713 -51.2713 -51.2713 -51.2713 -51.2305 -51.2305 -51.2008 -51.2008 -51.2008 -51.2008 -27.2138 -27.2138 -27.2083 -27.2083 -27.1840 -27.1840 -27.0924 -27.0924 -27.0913 -27.0913 -26.8616 -26.8616 -24.9449 -24.9449 -24.8104 -24.8104 -24.8039 -24.8039 -24.7689 -24.7689 -24.6892 -24.6892 -24.6772 -24.6772 -24.5786 -24.5786 -24.5488 -24.5488 -24.3839 -24.3839 -24.3283 -24.3283 -24.3087 -24.3087 -24.2429 -24.2429 -17.9971 -17.9971 -17.9964 -17.9964 -3.4920 -3.4920 -3.4601 -3.4601 -3.0809 -3.0809 -3.0428 -3.0428 -2.4156 -2.4156 -2.1184 -2.1184 -2.1099 -2.1099 -1.4972 -1.4972 -1.1493 -1.1493 -0.9929 -0.9929 -0.8827 -0.8827 -0.7336 -0.7336 4.2871 4.2871 4.9943 4.9943 5.1021 5.1021 5.2159 5.2159 5.2551 5.2551 5.3267 5.3267 5.5171 5.5171 5.7617 5.7617 5.8546 5.8546 5.9365 5.9365 6.0222 6.0222 6.2177 6.2177 6.2987 6.2987 6.4259 6.4259 6.5008 6.5008 6.8051 6.8051 7.1976 7.1976 7.4941 7.4941 7.5270 7.5270 7.7009 7.7009 8.0651 8.0651 8.0714 8.0714 8.4154 8.4154 8.5063 8.5063 8.5244 8.5244 8.5625 8.5625 8.7468 8.7468 8.7703 8.7703 8.8869 8.8869 9.0492 9.0492 9.0891 9.0891 10.1858 10.1858 10.1981 10.1981 10.4729 10.4729 10.5709 10.5709 10.9345 10.9345 11.0050 11.0050 11.2775 11.2775 11.2925 11.2925 11.4127 11.4127 11.8066 11.8066 11.9016 11.9016 11.9382 11.9382 11.9662 11.9662 12.0863 12.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7112 ( 15446 PWs) bands (ev): -51.3428 -51.3428 -51.2607 -51.2607 -51.2566 -51.2566 -51.2566 -51.2566 -51.2159 -51.2159 -51.2159 -51.2159 -27.1997 -27.1997 -27.1880 -27.1880 -27.1287 -27.1287 -27.1204 -27.1204 -27.1152 -27.1152 -26.9293 -26.9293 -24.9206 -24.9206 -24.8681 -24.8681 -24.8140 -24.8140 -24.7192 -24.7192 -24.7041 -24.7041 -24.6098 -24.6098 -24.5912 -24.5912 -24.4610 -24.4610 -24.3766 -24.3766 -24.3537 -24.3537 -24.3325 -24.3325 -24.3064 -24.3064 -17.9946 -17.9946 -17.9942 -17.9942 -3.4655 -3.4655 -3.4456 -3.4456 -3.0381 -3.0381 -3.0128 -3.0128 -2.2433 -2.2433 -2.1753 -2.1753 -2.0604 -2.0604 -1.6146 -1.6146 -1.0294 -1.0294 -0.8775 -0.8775 -0.8748 -0.8748 -0.7274 -0.7274 4.7183 4.7183 4.7519 4.7519 4.8869 4.8869 4.9479 4.9479 4.9633 4.9633 5.2316 5.2316 5.2714 5.2714 5.5899 5.5899 6.0230 6.0230 6.0308 6.0308 6.1957 6.1957 6.3932 6.3932 6.5177 6.5177 6.5877 6.5877 6.6615 6.6615 6.7576 6.7576 7.0206 7.0206 7.3698 7.3698 7.4499 7.4499 7.7790 7.7791 7.8150 7.8150 7.8419 7.8419 8.1397 8.1397 8.1530 8.1530 8.1665 8.1665 8.2187 8.2187 8.2403 8.2403 8.3984 8.3984 8.5619 8.5619 8.6999 8.6999 9.0979 9.0979 10.5752 10.5752 10.5980 10.5980 10.6508 10.6509 10.6918 10.6918 10.7465 10.7465 11.0597 11.0597 11.1877 11.1877 11.2399 11.2399 11.2806 11.2806 11.3504 11.3504 11.4699 11.4699 11.7299 11.7299 11.8975 11.8975 12.1077 12.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.0668 ( 15500 PWs) bands (ev): -51.3020 -51.3020 -51.3020 -51.3020 -51.2363 -51.2363 -51.2363 -51.2363 -51.2363 -51.2363 -51.2363 -51.2363 -27.1700 -27.1700 -27.1700 -27.1700 -27.1561 -27.1561 -27.1561 -27.1561 -27.0221 -27.0221 -27.0221 -27.0221 -24.9040 -24.9040 -24.9040 -24.9040 -24.7618 -24.7618 -24.7618 -24.7618 -24.6618 -24.6618 -24.6618 -24.6618 -24.4732 -24.4732 -24.4732 -24.4732 -24.3835 -24.3835 -24.3835 -24.3835 -24.3373 -24.3373 -24.3373 -24.3373 -17.9932 -17.9932 -17.9932 -17.9932 -3.4456 -3.4456 -3.4456 -3.4456 -3.0072 -3.0072 -3.0072 -3.0072 -2.2134 -2.2134 -2.2134 -2.2134 -1.8189 -1.8189 -1.8189 -1.8189 -0.9187 -0.9187 -0.9187 -0.9187 -0.7672 -0.7672 -0.7672 -0.7672 4.6477 4.6477 4.6477 4.6477 4.6791 4.6791 4.6791 4.6791 5.0980 5.0980 5.0980 5.0980 5.3529 5.3529 5.3529 5.3529 6.4409 6.4409 6.4409 6.4409 6.4784 6.4784 6.4784 6.4784 6.5687 6.5687 6.5687 6.5687 6.9808 6.9808 6.9808 6.9808 7.1481 7.1481 7.1481 7.1481 7.3831 7.3831 7.3831 7.3831 7.6774 7.6774 7.6774 7.6774 7.7383 7.7383 7.7383 7.7383 7.8902 7.8902 7.8903 7.8903 8.2167 8.2167 8.2167 8.2167 8.3237 8.3237 8.3237 8.3237 9.9577 9.9577 9.9577 9.9577 10.6402 10.6402 10.6402 10.6402 10.8698 10.8698 10.8698 10.8698 10.8760 10.8760 10.8760 10.8760 11.4357 11.4357 11.4357 11.4357 11.6160 11.6160 11.6160 11.6160 11.7530 11.7530 11.7530 11.7530 12.2751 12.2751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9657 0.9657 0.9657 0.9657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15456 PWs) bands (ev): -51.3836 -51.3836 -51.2768 -51.2768 -51.2768 -51.2768 -51.2195 -51.2195 -51.1956 -51.1956 -51.1955 -51.1955 -27.2173 -27.2173 -27.2149 -27.2149 -27.2094 -27.2094 -27.0819 -27.0819 -27.0762 -27.0762 -26.8370 -26.8370 -24.9574 -24.9574 -24.7917 -24.7917 -24.7897 -24.7897 -24.7395 -24.7395 -24.7234 -24.7234 -24.7087 -24.7087 -24.5952 -24.5952 -24.5715 -24.5715 -24.3640 -24.3640 -24.3293 -24.3293 -24.3260 -24.3260 -24.2044 -24.2044 -17.9982 -17.9982 -17.9977 -17.9977 -3.5253 -3.5253 -3.5117 -3.5117 -3.1040 -3.1040 -3.0927 -3.0927 -2.2202 -2.2202 -2.0994 -2.0994 -2.0649 -2.0649 -1.5827 -1.5827 -1.2456 -1.2456 -1.1009 -1.1009 -0.8763 -0.8763 -0.7987 -0.7987 4.4314 4.4314 4.8425 4.8425 4.9647 4.9647 5.2055 5.2055 5.2809 5.2809 5.3995 5.3995 5.4773 5.4773 5.7076 5.7076 6.0966 6.0966 6.1616 6.1616 6.2190 6.2190 6.2606 6.2606 6.3327 6.3327 6.3900 6.3900 6.6242 6.6242 7.0093 7.0093 7.2202 7.2202 7.3447 7.3447 7.5132 7.5132 7.8195 7.8195 8.0011 8.0011 8.2683 8.2683 8.3467 8.3467 8.5135 8.5135 8.6914 8.6914 8.7383 8.7383 8.8169 8.8169 8.8394 8.8394 8.9305 8.9305 9.1144 9.1144 9.2636 9.2636 10.0464 10.0464 10.0986 10.0986 10.4876 10.4876 10.6772 10.6772 10.7961 10.7961 10.9074 10.9074 11.3993 11.3993 11.4395 11.4395 11.6517 11.6517 11.7172 11.7172 11.7341 11.7342 11.8354 11.8354 11.9645 11.9645 12.1581 12.1581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0400 0.0400 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3556 ( 15447 PWs) bands (ev): -51.3727 -51.3727 -51.2714 -51.2714 -51.2713 -51.2713 -51.2305 -51.2305 -51.2010 -51.2010 -51.2010 -51.2010 -27.2139 -27.2139 -27.2083 -27.2083 -27.1840 -27.1840 -27.0924 -27.0924 -27.0914 -27.0914 -26.8617 -26.8617 -24.9449 -24.9449 -24.8104 -24.8104 -24.8040 -24.8040 -24.7689 -24.7689 -24.6893 -24.6893 -24.6772 -24.6772 -24.5786 -24.5786 -24.5488 -24.5488 -24.3840 -24.3840 -24.3283 -24.3283 -24.3087 -24.3087 -24.2429 -24.2429 -17.9970 -17.9970 -17.9966 -17.9966 -3.5068 -3.5068 -3.4958 -3.4958 -3.0858 -3.0858 -3.0742 -3.0742 -2.1888 -2.1888 -2.1237 -2.1237 -2.0441 -2.0441 -1.5797 -1.5797 -1.2021 -1.2021 -1.0623 -1.0623 -0.8715 -0.8715 -0.7907 -0.7907 4.5667 4.5667 4.8619 4.8619 4.9922 4.9922 5.1869 5.1869 5.2461 5.2461 5.3934 5.3934 5.5674 5.5674 5.7431 5.7431 5.7932 5.7932 5.9283 5.9283 6.0153 6.0153 6.1386 6.1386 6.3550 6.3550 6.4279 6.4279 6.7216 6.7216 6.9071 6.9071 7.1939 7.1939 7.3338 7.3338 7.4531 7.4531 7.6448 7.6448 8.0951 8.0951 8.1934 8.1934 8.3593 8.3593 8.4815 8.4815 8.5488 8.5488 8.5753 8.5753 8.7232 8.7232 8.8139 8.8139 8.9040 8.9040 8.9658 8.9658 9.0618 9.0618 10.1853 10.1853 10.2415 10.2415 10.3256 10.3256 10.4945 10.4945 10.8467 10.8467 10.9221 10.9221 11.1733 11.1733 11.3432 11.3432 11.3968 11.3968 11.6455 11.6455 11.7373 11.7373 11.9962 11.9962 12.0990 12.0990 12.2633 12.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7112 ( 15459 PWs) bands (ev): -51.3429 -51.3429 -51.2607 -51.2607 -51.2566 -51.2566 -51.2565 -51.2565 -51.2159 -51.2159 -51.2159 -51.2159 -27.1998 -27.1998 -27.1880 -27.1880 -27.1287 -27.1287 -27.1204 -27.1204 -27.1153 -27.1153 -26.9293 -26.9293 -24.9206 -24.9206 -24.8681 -24.8681 -24.8140 -24.8140 -24.7192 -24.7192 -24.7041 -24.7041 -24.6099 -24.6099 -24.5912 -24.5912 -24.4610 -24.4610 -24.3766 -24.3766 -24.3537 -24.3537 -24.3325 -24.3325 -24.3064 -24.3064 -17.9945 -17.9945 -17.9943 -17.9943 -3.4730 -3.4730 -3.4656 -3.4656 -3.0480 -3.0480 -3.0381 -3.0381 -2.1939 -2.1939 -2.1753 -2.1753 -1.8952 -1.8952 -1.6023 -1.6023 -1.0922 -1.0922 -0.9884 -0.9884 -0.8495 -0.8495 -0.7796 -0.7796 4.6975 4.6975 4.7678 4.7678 4.8509 4.8509 4.9404 4.9404 5.0148 5.0148 5.2684 5.2684 5.4261 5.4261 5.6466 5.6466 5.8711 5.8711 6.0421 6.0421 6.1358 6.1358 6.2054 6.2054 6.4385 6.4385 6.5701 6.5701 6.6673 6.6673 7.0372 7.0372 7.1722 7.1722 7.4614 7.4614 7.5430 7.5430 7.7197 7.7197 7.7799 7.7799 7.8634 7.8634 7.9536 7.9536 8.0556 8.0556 8.1912 8.1913 8.2210 8.2210 8.2521 8.2521 8.4253 8.4253 8.5370 8.5370 8.6532 8.6532 9.1997 9.1997 10.5217 10.5217 10.5569 10.5569 10.6524 10.6524 10.6887 10.6887 10.8141 10.8141 11.0070 11.0070 11.1596 11.1596 11.2220 11.2220 11.3020 11.3020 11.3949 11.3949 11.4481 11.4481 11.6342 11.6342 11.7460 11.7460 12.0953 12.0953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-1.0668 ( 15466 PWs) bands (ev): -51.3020 -51.3020 -51.3020 -51.3020 -51.2363 -51.2363 -51.2363 -51.2363 -51.2362 -51.2362 -51.2362 -51.2362 -27.1700 -27.1700 -27.1699 -27.1699 -27.1561 -27.1561 -27.1561 -27.1561 -27.0221 -27.0221 -27.0221 -27.0221 -24.9039 -24.9039 -24.9039 -24.9039 -24.7618 -24.7618 -24.7618 -24.7618 -24.6617 -24.6617 -24.6617 -24.6617 -24.4732 -24.4732 -24.4732 -24.4732 -24.3835 -24.3835 -24.3835 -24.3835 -24.3372 -24.3372 -24.3372 -24.3372 -17.9932 -17.9932 -17.9932 -17.9932 -3.4546 -3.4546 -3.4546 -3.4545 -3.0244 -3.0244 -3.0244 -3.0244 -2.2054 -2.2054 -2.2051 -2.2051 -1.7087 -1.7087 -1.7083 -1.7083 -0.9932 -0.9932 -0.9929 -0.9929 -0.8006 -0.8006 -0.8005 -0.8005 4.6118 4.6118 4.6146 4.6146 4.7157 4.7157 4.7184 4.7184 5.0299 5.0300 5.0331 5.0331 5.5446 5.5446 5.5721 5.5721 6.1130 6.1130 6.1724 6.1724 6.3929 6.3929 6.4006 6.4006 6.6195 6.6195 6.6440 6.6440 7.0542 7.0542 7.0824 7.0824 7.2608 7.2608 7.3185 7.3185 7.5013 7.5013 7.5418 7.5418 7.5841 7.5841 7.6003 7.6003 7.8035 7.8035 7.8284 7.8284 7.8918 7.8918 7.8946 7.8946 8.1440 8.1440 8.1470 8.1470 8.2696 8.2696 8.2697 8.2697 10.0044 10.0044 10.0050 10.0050 10.8051 10.8051 10.8057 10.8057 10.8656 10.8656 10.8676 10.8676 10.9167 10.9167 10.9195 10.9195 11.2558 11.2558 11.2632 11.2632 11.4755 11.4755 11.4860 11.4860 11.5848 11.5848 11.5866 11.5866 12.2735 12.2735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4767 0.4767 0.4653 0.4653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15447 PWs) bands (ev): -51.3835 -51.3835 -51.2768 -51.2768 -51.2768 -51.2768 -51.2194 -51.2194 -51.1956 -51.1956 -51.1956 -51.1956 -27.2173 -27.2173 -27.2149 -27.2149 -27.2094 -27.2094 -27.0819 -27.0819 -27.0762 -27.0762 -26.8370 -26.8370 -24.9574 -24.9574 -24.7918 -24.7918 -24.7897 -24.7897 -24.7395 -24.7395 -24.7234 -24.7234 -24.7087 -24.7087 -24.5952 -24.5952 -24.5715 -24.5715 -24.3640 -24.3640 -24.3292 -24.3292 -24.3260 -24.3260 -24.2043 -24.2043 -17.9980 -17.9980 -17.9980 -17.9980 -3.5661 -3.5661 -3.4979 -3.4979 -3.1069 -3.1069 -3.1001 -3.1001 -2.1182 -2.1182 -2.1134 -2.1134 -1.8128 -1.8128 -1.8101 -1.8101 -1.3940 -1.3940 -0.9930 -0.9930 -0.8899 -0.8899 -0.8475 -0.8475 4.7014 4.7014 4.7851 4.7851 4.9479 4.9479 5.0817 5.0817 5.2214 5.2214 5.3109 5.3109 5.5020 5.5020 5.7848 5.7848 6.1287 6.1287 6.1823 6.1823 6.2389 6.2389 6.2625 6.2625 6.3890 6.3890 6.4116 6.4116 6.5537 6.5537 6.9587 6.9587 7.2783 7.2783 7.2795 7.2795 7.4279 7.4279 7.8759 7.8759 8.0105 8.0105 8.3231 8.3231 8.3356 8.3356 8.4630 8.4630 8.5554 8.5554 8.7385 8.7385 8.8172 8.8172 8.9667 8.9667 8.9897 8.9897 9.1140 9.1140 9.2746 9.2746 10.0328 10.0328 10.0451 10.0451 10.5455 10.5455 10.6235 10.6235 10.7994 10.7994 10.8920 10.8920 11.3240 11.3240 11.6129 11.6129 11.6445 11.6445 11.6761 11.6761 11.7027 11.7027 11.7135 11.7135 11.8570 11.8570 11.8810 11.8810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1017 0.1017 0.0438 0.0438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3556 ( 15477 PWs) bands (ev): -51.3727 -51.3727 -51.2715 -51.2715 -51.2714 -51.2714 -51.2305 -51.2305 -51.2011 -51.2011 -51.2011 -51.2011 -27.2139 -27.2139 -27.2084 -27.2084 -27.1840 -27.1840 -27.0924 -27.0924 -27.0914 -27.0914 -26.8617 -26.8617 -24.9449 -24.9449 -24.8105 -24.8105 -24.8040 -24.8040 -24.7689 -24.7689 -24.6893 -24.6893 -24.6773 -24.6773 -24.5786 -24.5786 -24.5489 -24.5489 -24.3840 -24.3840 -24.3284 -24.3284 -24.3087 -24.3087 -24.2429 -24.2429 -17.9968 -17.9968 -17.9968 -17.9968 -3.5398 -3.5398 -3.4850 -3.4850 -3.0906 -3.0906 -3.0816 -3.0816 -2.1372 -2.1372 -2.1357 -2.1357 -1.7755 -1.7755 -1.7696 -1.7696 -1.3371 -1.3371 -0.9735 -0.9735 -0.8983 -0.8983 -0.8257 -0.8257 4.7354 4.7354 4.8306 4.8306 4.9965 4.9965 5.0492 5.0492 5.2495 5.2495 5.4318 5.4318 5.5232 5.5232 5.8250 5.8250 5.8726 5.8726 5.8780 5.8780 6.0189 6.0189 6.1808 6.1808 6.1859 6.1859 6.4972 6.4972 6.7060 6.7060 6.9173 6.9173 7.2327 7.2327 7.3576 7.3576 7.3789 7.3789 7.6389 7.6389 8.1577 8.1577 8.1830 8.1830 8.3244 8.3244 8.5018 8.5018 8.5220 8.5220 8.6229 8.6229 8.6913 8.6913 8.8278 8.8278 8.8770 8.8770 8.9215 8.9215 9.0915 9.0915 10.1608 10.1608 10.1681 10.1681 10.4159 10.4159 10.4774 10.4774 10.8476 10.8476 10.9091 10.9091 11.1082 11.1082 11.2999 11.2999 11.4134 11.4134 11.4912 11.4912 11.7179 11.7179 12.0988 12.0988 12.1912 12.1912 12.1980 12.1980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7112 ( 15441 PWs) bands (ev): -51.3429 -51.3429 -51.2606 -51.2606 -51.2565 -51.2565 -51.2565 -51.2565 -51.2159 -51.2159 -51.2159 -51.2159 -27.1998 -27.1998 -27.1880 -27.1880 -27.1286 -27.1286 -27.1204 -27.1204 -27.1152 -27.1152 -26.9293 -26.9293 -24.9206 -24.9206 -24.8680 -24.8680 -24.8140 -24.8140 -24.7192 -24.7192 -24.7041 -24.7041 -24.6098 -24.6098 -24.5912 -24.5912 -24.4610 -24.4610 -24.3765 -24.3765 -24.3537 -24.3537 -24.3325 -24.3325 -24.3064 -24.3064 -17.9944 -17.9944 -17.9944 -17.9944 -3.4913 -3.4913 -3.4600 -3.4600 -3.0657 -3.0657 -3.0358 -3.0357 -2.1845 -2.1845 -2.1759 -2.1759 -1.6870 -1.6870 -1.6838 -1.6838 -1.2000 -1.2000 -0.9324 -0.9324 -0.9223 -0.9223 -0.7806 -0.7806 4.7273 4.7273 4.7836 4.7836 4.8502 4.8502 4.9737 4.9737 5.0109 5.0109 5.0619 5.0619 5.7114 5.7114 5.7331 5.7331 5.8044 5.8044 5.9133 5.9133 6.1894 6.1894 6.2185 6.2185 6.2788 6.2788 6.5116 6.5116 6.8164 6.8164 6.9959 6.9959 7.1904 7.1904 7.5337 7.5337 7.5577 7.5577 7.7375 7.7375 7.8186 7.8186 7.8683 7.8683 7.9905 7.9905 8.0586 8.0586 8.0839 8.0839 8.2094 8.2094 8.2709 8.2709 8.3309 8.3309 8.5847 8.5847 8.6045 8.6045 9.2429 9.2429 10.5298 10.5298 10.5344 10.5344 10.6631 10.6631 10.6817 10.6817 10.8509 10.8509 11.0651 11.0651 11.0804 11.0804 11.1882 11.1882 11.3130 11.3131 11.3215 11.3215 11.4347 11.4347 11.5813 11.5813 11.7716 11.7716 12.1090 12.1090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-1.0668 ( 15426 PWs) bands (ev): -51.3019 -51.3019 -51.3019 -51.3019 -51.2362 -51.2362 -51.2362 -51.2362 -51.2361 -51.2361 -51.2361 -51.2361 -27.1699 -27.1699 -27.1699 -27.1699 -27.1561 -27.1561 -27.1561 -27.1561 -27.0221 -27.0221 -27.0221 -27.0221 -24.9039 -24.9039 -24.9039 -24.9039 -24.7618 -24.7618 -24.7617 -24.7617 -24.6617 -24.6617 -24.6617 -24.6617 -24.4731 -24.4731 -24.4731 -24.4731 -24.3835 -24.3835 -24.3835 -24.3835 -24.3372 -24.3372 -24.3372 -24.3372 -17.9932 -17.9932 -17.9932 -17.9932 -3.4691 -3.4691 -3.4481 -3.4481 -3.0523 -3.0523 -3.0130 -3.0130 -2.2081 -2.2081 -2.1972 -2.1972 -1.6378 -1.6378 -1.6367 -1.6367 -1.1075 -1.1075 -0.9502 -0.9502 -0.9110 -0.9110 -0.7569 -0.7569 4.6342 4.6342 4.6872 4.6872 4.7133 4.7133 4.7589 4.7589 4.8985 4.8985 4.9239 4.9239 5.6803 5.6803 5.7402 5.7402 5.9504 5.9504 6.0903 6.0903 6.2504 6.2504 6.4157 6.4157 6.7110 6.7110 6.7666 6.7666 6.9641 6.9641 7.2006 7.2006 7.2127 7.2127 7.3321 7.3321 7.5089 7.5089 7.5146 7.5146 7.6125 7.6125 7.7324 7.7324 7.7647 7.7647 7.8302 7.8302 7.8890 7.8890 7.8896 7.8896 8.1155 8.1155 8.2132 8.2132 8.2169 8.2169 8.2386 8.2386 10.0177 10.0177 10.0283 10.0283 10.8092 10.8092 10.8455 10.8455 10.8455 10.8455 10.8627 10.8627 10.9797 10.9797 11.0009 11.0009 11.1532 11.1532 11.2098 11.2098 11.3466 11.3466 11.4596 11.4596 11.5294 11.5294 11.5389 11.5389 12.3019 12.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2550 0.2550 0.1362 0.1362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.0031 ev ! total energy = -1127.12450851 Ry Harris-Foulkes estimate = -1127.12450851 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -970.76438920 Ry hartree contribution = 532.07414330 Ry xc contribution = -255.92823010 Ry ewald contribution = -432.50555306 Ry smearing contrib. (-TS) = -0.00047945 Ry convergence has been achieved in 11 iterations Writing output data file RbxTeMox3.save init_run : 10.67s CPU 6.57s WALL ( 1 calls) electrons : 274.90s CPU 191.77s WALL ( 1 calls) Called by init_run: wfcinit : 8.30s CPU 5.21s WALL ( 1 calls) potinit : 0.33s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 211.81s CPU 158.49s WALL ( 11 calls) sum_band : 53.50s CPU 28.07s WALL ( 11 calls) v_of_rho : 0.31s CPU 0.17s WALL ( 12 calls) v_h : 0.03s CPU 0.01s WALL ( 12 calls) v_xc : 0.28s CPU 0.16s WALL ( 12 calls) newd : 9.37s CPU 4.97s WALL ( 12 calls) mix_rho : 0.43s CPU 0.22s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.28s WALL ( 276 calls) cegterg : 203.50s CPU 154.17s WALL ( 132 calls) Called by sum_band: sum_band:bec : 7.54s CPU 3.82s WALL ( 132 calls) addusdens : 2.94s CPU 1.77s WALL ( 11 calls) Called by *egterg: h_psi : 148.69s CPU 98.84s WALL ( 661 calls) s_psi : 11.52s CPU 10.30s WALL ( 661 calls) g_psi : 0.08s CPU 0.11s WALL ( 517 calls) cdiaghg : 33.24s CPU 33.25s WALL ( 649 calls) cegterg:over : 6.22s CPU 6.24s WALL ( 517 calls) cegterg:upda : 4.50s CPU 4.44s WALL ( 517 calls) cegterg:last : 1.98s CPU 2.03s WALL ( 144 calls) cdiaghg:chol : 1.66s CPU 1.72s WALL ( 649 calls) cdiaghg:inve : 1.28s CPU 1.28s WALL ( 649 calls) cdiaghg:para : 2.66s CPU 2.71s WALL ( 1298 calls) Called by h_psi: h_psi:vloc : 126.16s CPU 80.75s WALL ( 661 calls) h_psi:vnl : 22.28s CPU 17.90s WALL ( 661 calls) add_vuspsi : 11.90s CPU 9.66s WALL ( 661 calls) General routines calbec : 17.15s CPU 11.70s WALL ( 793 calls) fft : 1.11s CPU 0.58s WALL ( 356 calls) ffts : 0.18s CPU 0.10s WALL ( 92 calls) fftw : 154.30s CPU 94.53s WALL ( 298332 calls) interpolate : 0.33s CPU 0.18s WALL ( 92 calls) Parallel routines fft_scatter : 72.15s CPU 49.68s WALL ( 298780 calls) PWSCF : 4m54.20s CPU 3m35.19s WALL This run was terminated on: 17:16:25 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=