Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15: 4:34 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 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 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 111 111 30 3675 3675 526 Max 112 112 31 3678 3678 529 Sum 8017 8017 2209 264685 264685 37993 bravais-lattice index = 14 lattice parameter (alat) = 19.0673 a.u. unit-cell volume = 2736.9528 (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 = 80.0000 Ry charge density cutoff = 320.0000 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)= 19.067335 celldm(2)= 1.000000 celldm(3)= 0.455897 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 0.455897 ) 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 2.193478 ) 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Te 6.00 127.60000 Te( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( -0.2279485 ) 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 ) ( -0.2279485 ) 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 ) ( -0.2279485 ) 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 ) ( 0.2279485 ) 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 ) ( 0.2279485 ) 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 ) ( 0.2279485 ) 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 0.3655797), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7311594), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0967391), wk = 0.0185185 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3849002 0.3655797), wk = 0.2222222 k( 7) = ( 0.0000000 0.3849002 0.7311594), wk = 0.2222222 k( 8) = ( 0.0000000 0.3849002 -1.0967391), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.5773503 0.3655797), wk = 0.0740741 k( 11) = ( 0.3333333 0.5773503 0.7311594), wk = 0.0740741 k( 12) = ( 0.3333333 0.5773503 -1.0967391), 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: 264685 G-vectors FFT dimensions: ( 120, 120, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.33 Mb ( 920, 166) NL pseudopotentials 3.73 Mb ( 460, 532) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 3677) G-vector shells 0.01 Mb ( 1693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.32 Mb ( 920, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 2.70 Mb ( 532, 2, 166) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 137.91693, renormalised to 138.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 12.4 secs per-process dynamical memory: 158.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 34.1 secs total energy = -1083.21604409 Ry Harris-Foulkes estimate = -1088.43469170 Ry estimated scf accuracy < 6.04133960 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 6.2 total cpu time spent up to now is 70.3 secs total energy = -1069.88539070 Ry Harris-Foulkes estimate = -1111.77699890 Ry estimated scf accuracy < 246.57807256 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 5.6 total cpu time spent up to now is 106.5 secs total energy = -1087.70207826 Ry Harris-Foulkes estimate = -1087.93293451 Ry estimated scf accuracy < 0.55876717 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 2.8 total cpu time spent up to now is 127.1 secs total energy = -1087.73691032 Ry Harris-Foulkes estimate = -1087.77587280 Ry estimated scf accuracy < 0.18771578 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 2.2 total cpu time spent up to now is 144.9 secs total energy = -1087.72908921 Ry Harris-Foulkes estimate = -1087.74468090 Ry estimated scf accuracy < 0.05323070 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-05, avg # of iterations = 5.8 total cpu time spent up to now is 169.6 secs total energy = -1087.73542644 Ry Harris-Foulkes estimate = -1087.73650244 Ry estimated scf accuracy < 0.00236079 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 9.5 total cpu time spent up to now is 203.6 secs total energy = -1087.73613312 Ry Harris-Foulkes estimate = -1087.73631459 Ry estimated scf accuracy < 0.00043075 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-07, avg # of iterations = 2.1 total cpu time spent up to now is 224.3 secs total energy = -1087.73620346 Ry Harris-Foulkes estimate = -1087.73621345 Ry estimated scf accuracy < 0.00002598 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 3.5 total cpu time spent up to now is 246.2 secs total energy = -1087.73620896 Ry Harris-Foulkes estimate = -1087.73621040 Ry estimated scf accuracy < 0.00000267 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 3.7 total cpu time spent up to now is 270.1 secs total energy = -1087.73620997 Ry Harris-Foulkes estimate = -1087.73620997 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 4.5 total cpu time spent up to now is 296.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33013 PWs) bands (ev): -51.4464 -51.4464 -51.3480 -51.3480 -51.3479 -51.3479 -51.2879 -51.2879 -51.2693 -51.2693 -51.2693 -51.2693 -27.2709 -27.2709 -27.2687 -27.2687 -27.2673 -27.2673 -27.1354 -27.1354 -27.1338 -27.1338 -26.9093 -26.9093 -25.0073 -25.0073 -24.8427 -24.8427 -24.8390 -24.8390 -24.7873 -24.7873 -24.7761 -24.7761 -24.7686 -24.7686 -24.6535 -24.6535 -24.6399 -24.6399 -24.4395 -24.4395 -24.4021 -24.4021 -24.4000 -24.4000 -24.2790 -24.2790 -11.5888 -11.5888 -11.5831 -11.5831 -2.5679 -2.5679 -2.4694 -2.4694 -2.3526 -2.3526 -2.3350 -2.3350 -2.1997 -2.1997 -1.5817 -1.5817 -0.2296 -0.2296 -0.0455 -0.0455 0.8708 0.8708 1.0627 1.0627 1.1293 1.1293 1.1736 1.1736 4.1327 4.1327 4.9710 4.9710 5.0912 5.0912 5.1661 5.1661 5.2965 5.2965 5.5587 5.5587 5.5630 5.5630 5.6042 5.6042 5.7619 5.7619 6.0408 6.0408 6.1027 6.1027 6.1217 6.1217 6.1409 6.1409 6.1662 6.1662 6.2400 6.2400 6.9404 6.9404 7.2990 7.2990 7.3835 7.3835 7.5348 7.5348 7.7713 7.7713 7.9834 7.9834 8.1164 8.1164 8.1993 8.1993 8.5513 8.5513 8.6493 8.6493 8.6687 8.6687 8.7475 8.7475 8.8534 8.8534 8.9034 8.9034 9.0848 9.0848 9.1739 9.1739 10.0405 10.0405 10.0782 10.0782 10.5567 10.5567 10.6790 10.6790 10.8143 10.8143 10.9340 10.9340 11.1531 11.1531 11.2642 11.2642 11.5535 11.5535 11.5781 11.5781 11.8778 11.8779 11.8792 11.8792 11.9335 11.9335 11.9796 11.9796 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3656 ( 33067 PWs) bands (ev): -51.4359 -51.4359 -51.3427 -51.3427 -51.3427 -51.3427 -51.2986 -51.2986 -51.2746 -51.2746 -51.2746 -51.2746 -27.2675 -27.2675 -27.2620 -27.2620 -27.2431 -27.2431 -27.1485 -27.1485 -27.1460 -27.1460 -26.9332 -26.9332 -24.9958 -24.9958 -24.8565 -24.8565 -24.8519 -24.8519 -24.8235 -24.8235 -24.7423 -24.7423 -24.7394 -24.7394 -24.6456 -24.6456 -24.6074 -24.6074 -24.4591 -24.4591 -24.4011 -24.4011 -24.3826 -24.3826 -24.3162 -24.3161 -11.5818 -11.5818 -11.5769 -11.5769 -2.4632 -2.4632 -2.4204 -2.4204 -2.3098 -2.3098 -2.2995 -2.2995 -2.1714 -2.1714 -1.6166 -1.6166 -0.2298 -0.2298 -0.0773 -0.0773 0.8964 0.8964 1.0562 1.0562 1.0645 1.0645 1.1008 1.1008 4.3068 4.3068 5.0047 5.0047 5.1561 5.1561 5.1864 5.1864 5.2360 5.2360 5.2617 5.2617 5.5102 5.5102 5.6844 5.6844 5.7130 5.7130 5.8308 5.8308 5.8941 5.8941 6.0649 6.0649 6.1834 6.1834 6.2980 6.2980 6.3825 6.3825 6.8148 6.8148 7.0911 7.0911 7.4063 7.4063 7.4110 7.4110 7.6123 7.6123 8.0417 8.0417 8.0423 8.0423 8.3935 8.3935 8.4390 8.4390 8.4822 8.4822 8.4937 8.4937 8.6627 8.6627 8.7308 8.7308 8.8684 8.8684 9.0220 9.0220 9.0471 9.0471 10.1227 10.1227 10.1392 10.1392 10.3686 10.3686 10.4714 10.4714 10.8710 10.8710 10.9514 10.9514 11.1747 11.1747 11.2900 11.2900 11.3620 11.3620 11.6880 11.6880 11.7852 11.7852 11.8950 11.8950 11.9569 11.9569 11.9906 11.9907 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 0.7312 ( 32995 PWs) bands (ev): -51.4071 -51.4071 -51.3283 -51.3283 -51.3283 -51.3283 -51.3279 -51.3279 -51.2889 -51.2889 -51.2889 -51.2889 -27.2537 -27.2537 -27.2415 -27.2415 -27.1846 -27.1846 -27.1773 -27.1773 -27.1739 -27.1739 -26.9984 -26.9984 -24.9709 -24.9709 -24.9150 -24.9150 -24.8628 -24.8628 -24.7775 -24.7775 -24.7588 -24.7588 -24.6744 -24.6744 -24.6545 -24.6545 -24.5226 -24.5226 -24.4516 -24.4516 -24.4216 -24.4216 -24.4037 -24.4037 -24.3806 -24.3806 -11.5675 -11.5675 -11.5646 -11.5646 -2.3175 -2.3175 -2.2602 -2.2602 -2.2050 -2.2050 -2.1844 -2.1844 -2.1160 -2.1160 -1.7257 -1.7257 -0.2319 -0.2319 -0.1538 -0.1538 0.9370 0.9370 0.9585 0.9585 0.9718 0.9718 1.0581 1.0581 4.6681 4.6681 4.7234 4.7234 4.8158 4.8158 4.8920 4.8920 4.9241 4.9241 5.2492 5.2492 5.2691 5.2691 5.5917 5.5917 5.9960 5.9960 6.0135 6.0135 6.0543 6.0543 6.3098 6.3098 6.4340 6.4340 6.4833 6.4833 6.5294 6.5294 6.6461 6.6461 6.9346 6.9346 7.2955 7.2955 7.4090 7.4090 7.7407 7.7407 7.7546 7.7546 7.7966 7.7966 8.0492 8.0492 8.0642 8.0642 8.1252 8.1252 8.1831 8.1831 8.1944 8.1944 8.3424 8.3424 8.5049 8.5049 8.6342 8.6342 9.0198 9.0198 10.4569 10.4569 10.4817 10.4817 10.5306 10.5306 10.5682 10.5682 10.6618 10.6618 11.0195 11.0195 11.1413 11.1413 11.1634 11.1634 11.1685 11.1685 11.2265 11.2265 11.4654 11.4654 11.6770 11.6770 11.8144 11.8144 11.9975 11.9975 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 0.0000-1.0967 ( 33036 PWs) bands (ev): -51.3676 -51.3676 -51.3676 -51.3676 -51.3086 -51.3086 -51.3086 -51.3086 -51.3086 -51.3086 -51.3086 -51.3086 -27.2247 -27.2247 -27.2247 -27.2247 -27.2096 -27.2096 -27.2096 -27.2096 -27.0877 -27.0877 -27.0877 -27.0877 -24.9514 -24.9514 -24.9514 -24.9514 -24.8155 -24.8155 -24.8155 -24.8155 -24.7237 -24.7237 -24.7237 -24.7237 -24.5383 -24.5383 -24.5383 -24.5383 -24.4495 -24.4495 -24.4495 -24.4495 -24.4117 -24.4117 -24.4117 -24.4117 -11.5594 -11.5594 -11.5594 -11.5594 -2.2492 -2.2492 -2.2492 -2.2492 -2.1055 -2.1055 -2.1055 -2.1055 -1.9261 -1.9261 -1.9261 -1.9261 -0.2162 -0.2162 -0.2162 -0.2162 0.9027 0.9027 0.9027 0.9027 1.0225 1.0225 1.0225 1.0225 4.6087 4.6087 4.6087 4.6087 4.6138 4.6138 4.6138 4.6138 5.0479 5.0479 5.0479 5.0479 5.3477 5.3477 5.3477 5.3477 6.4126 6.4126 6.4126 6.4126 6.4684 6.4684 6.4684 6.4684 6.4950 6.4950 6.4950 6.4950 6.8718 6.8718 6.8718 6.8718 7.0560 7.0560 7.0560 7.0560 7.3145 7.3145 7.3145 7.3145 7.6058 7.6058 7.6058 7.6058 7.6579 7.6579 7.6579 7.6579 7.8498 7.8498 7.8498 7.8498 8.1459 8.1459 8.1459 8.1459 8.2447 8.2447 8.2447 8.2447 9.8779 9.8779 9.8779 9.8779 10.6299 10.6299 10.6299 10.6299 10.7415 10.7415 10.7415 10.7415 10.7535 10.7535 10.7535 10.7535 11.3391 11.3391 11.3391 11.3391 11.4937 11.4937 11.4937 11.4937 11.6009 11.6009 11.6009 11.6009 12.1431 12.1552 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 0.9065 0.9065 0.9065 0.9065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 33095 PWs) bands (ev): -51.4464 -51.4464 -51.3480 -51.3480 -51.3480 -51.3480 -51.2879 -51.2879 -51.2693 -51.2693 -51.2693 -51.2693 -27.2709 -27.2709 -27.2687 -27.2687 -27.2673 -27.2673 -27.1354 -27.1354 -27.1339 -27.1339 -26.9093 -26.9093 -25.0073 -25.0073 -24.8427 -24.8427 -24.8390 -24.8390 -24.7873 -24.7873 -24.7761 -24.7761 -24.7686 -24.7686 -24.6535 -24.6535 -24.6399 -24.6399 -24.4395 -24.4395 -24.4021 -24.4021 -24.4000 -24.4000 -24.2790 -24.2790 -11.5876 -11.5876 -11.5843 -11.5843 -2.7764 -2.7764 -2.5270 -2.5270 -2.3363 -2.3363 -2.1387 -2.1387 -2.0104 -2.0104 -1.6164 -1.6164 -0.2305 -0.2305 -0.1243 -0.1243 0.8534 0.8534 0.9625 0.9625 1.1313 1.1313 1.1525 1.1525 4.4890 4.4890 4.8301 4.8301 4.9969 4.9969 5.1485 5.1485 5.2095 5.2095 5.3142 5.3142 5.4539 5.4539 5.7435 5.7435 6.0394 6.0394 6.0812 6.0812 6.1020 6.1020 6.1926 6.1926 6.2327 6.2327 6.2718 6.2718 6.4993 6.4993 6.8676 6.8676 7.1286 7.1286 7.2333 7.2333 7.3987 7.3987 7.7729 7.7729 8.0102 8.0102 8.1801 8.1801 8.2565 8.2565 8.5143 8.5143 8.6619 8.6619 8.6690 8.6690 8.7481 8.7481 8.7851 8.7851 8.8664 8.8664 9.0567 9.0567 9.2703 9.2703 9.9980 9.9980 10.0389 10.0389 10.3747 10.3747 10.5767 10.5767 10.7189 10.7189 10.8559 10.8559 11.2476 11.2476 11.4034 11.4034 11.5824 11.5824 11.6394 11.6394 11.6709 11.6709 11.7235 11.7236 11.8280 11.8280 11.9178 11.9178 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 0.0014 0.0014 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3656 ( 33080 PWs) bands (ev): -51.4359 -51.4359 -51.3427 -51.3427 -51.3427 -51.3427 -51.2986 -51.2986 -51.2746 -51.2746 -51.2746 -51.2746 -27.2675 -27.2675 -27.2620 -27.2620 -27.2431 -27.2431 -27.1485 -27.1485 -27.1460 -27.1460 -26.9332 -26.9332 -24.9958 -24.9958 -24.8565 -24.8565 -24.8519 -24.8519 -24.8235 -24.8235 -24.7423 -24.7423 -24.7394 -24.7394 -24.6456 -24.6456 -24.6074 -24.6074 -24.4591 -24.4591 -24.4011 -24.4011 -24.3826 -24.3826 -24.3161 -24.3161 -11.5807 -11.5807 -11.5779 -11.5779 -2.6890 -2.6890 -2.4699 -2.4699 -2.2837 -2.2837 -2.1267 -2.1267 -1.9890 -1.9890 -1.6254 -1.6254 -0.2314 -0.2314 -0.1448 -0.1448 0.8753 0.8753 0.9670 0.9670 1.0623 1.0623 1.0917 1.0917 4.5966 4.5966 4.8663 4.8663 4.9881 4.9881 5.1399 5.1399 5.1686 5.1686 5.3221 5.3221 5.4915 5.4915 5.7165 5.7165 5.7509 5.7509 5.8356 5.8356 5.9563 5.9563 6.1044 6.1044 6.2543 6.2543 6.3476 6.3476 6.6083 6.6083 6.8640 6.8640 7.0797 7.0797 7.2298 7.2298 7.3314 7.3314 7.5684 7.5684 8.0451 8.0451 8.1294 8.1294 8.3441 8.3441 8.4371 8.4371 8.5068 8.5068 8.5327 8.5327 8.6802 8.6802 8.7739 8.7739 8.8320 8.8320 8.9265 8.9265 9.0222 9.0222 10.1080 10.1080 10.1509 10.1509 10.2616 10.2616 10.3811 10.3811 10.7694 10.7694 10.8435 10.8435 11.0894 11.0894 11.1992 11.1992 11.3539 11.3539 11.5841 11.5841 11.6828 11.6828 11.8422 11.8422 12.0014 12.0014 12.1092 12.1093 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 0.7312 ( 33075 PWs) bands (ev): -51.4071 -51.4071 -51.3283 -51.3283 -51.3283 -51.3283 -51.3279 -51.3279 -51.2889 -51.2889 -51.2889 -51.2889 -27.2537 -27.2537 -27.2415 -27.2415 -27.1846 -27.1846 -27.1773 -27.1773 -27.1739 -27.1739 -26.9984 -26.9984 -24.9709 -24.9709 -24.9150 -24.9150 -24.8628 -24.8628 -24.7775 -24.7775 -24.7588 -24.7588 -24.6744 -24.6744 -24.6545 -24.6545 -24.5226 -24.5226 -24.4516 -24.4516 -24.4216 -24.4216 -24.4037 -24.4037 -24.3806 -24.3806 -11.5669 -11.5669 -11.5652 -11.5652 -2.4883 -2.4883 -2.3460 -2.3460 -2.1991 -2.1991 -2.1159 -2.1159 -1.9066 -1.9066 -1.6653 -1.6653 -0.2402 -0.2402 -0.1973 -0.1973 0.8882 0.8882 0.9334 0.9334 0.9850 0.9850 1.0349 1.0349 4.6292 4.6292 4.7208 4.7208 4.7620 4.7620 4.8637 4.8637 4.9680 4.9680 5.2302 5.2302 5.4529 5.4529 5.6116 5.6116 5.8106 5.8106 5.9773 5.9773 6.0879 6.0879 6.2161 6.2161 6.3881 6.3881 6.4857 6.4857 6.6054 6.6054 6.9102 6.9102 7.0720 7.0720 7.3688 7.3688 7.4876 7.4876 7.6643 7.6643 7.7430 7.7430 7.8280 7.8280 7.9389 7.9389 8.0217 8.0217 8.1398 8.1398 8.1878 8.1878 8.2041 8.2041 8.3489 8.3489 8.4746 8.4746 8.5910 8.5910 9.1081 9.1081 10.4157 10.4157 10.4477 10.4477 10.5283 10.5283 10.5636 10.5636 10.7237 10.7237 10.9168 10.9168 11.0443 11.0443 11.0964 11.0964 11.1735 11.1735 11.2804 11.2804 11.3854 11.3854 11.5301 11.5301 11.6556 11.6556 11.9477 11.9477 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 0.3849-1.0967 ( 33046 PWs) bands (ev): -51.3676 -51.3676 -51.3676 -51.3676 -51.3086 -51.3086 -51.3086 -51.3086 -51.3086 -51.3086 -51.3086 -51.3086 -27.2247 -27.2247 -27.2247 -27.2247 -27.2096 -27.2096 -27.2096 -27.2096 -27.0877 -27.0877 -27.0877 -27.0877 -24.9514 -24.9514 -24.9514 -24.9514 -24.8155 -24.8155 -24.8155 -24.8155 -24.7237 -24.7237 -24.7237 -24.7237 -24.5383 -24.5383 -24.5383 -24.5383 -24.4495 -24.4495 -24.4495 -24.4495 -24.4117 -24.4117 -24.4117 -24.4117 -11.5594 -11.5594 -11.5593 -11.5593 -2.3218 -2.3218 -2.3215 -2.3215 -2.1521 -2.1521 -2.1515 -2.1515 -1.7666 -1.7666 -1.7662 -1.7662 -0.2395 -0.2395 -0.2389 -0.2389 0.8750 0.8750 0.8784 0.8784 1.0169 1.0169 1.0198 1.0198 4.5283 4.5283 4.5408 4.5408 4.6370 4.6370 4.6457 4.6457 4.9520 4.9520 4.9547 4.9547 5.5596 5.5596 5.5841 5.5841 6.0925 6.0925 6.1290 6.1290 6.3408 6.3408 6.3690 6.3690 6.5568 6.5568 6.5940 6.5940 7.0221 7.0221 7.0464 7.0464 7.2241 7.2241 7.2642 7.2642 7.4197 7.4197 7.4505 7.4505 7.5635 7.5635 7.5636 7.5636 7.7227 7.7227 7.7347 7.7347 7.8511 7.8511 7.8516 7.8516 8.0725 8.0725 8.0768 8.0768 8.1894 8.1894 8.1934 8.1934 9.9089 9.9089 9.9092 9.9092 10.6991 10.6991 10.7011 10.7011 10.7352 10.7352 10.7367 10.7367 10.8064 10.8064 10.8073 10.8073 11.1928 11.1928 11.1929 11.1929 11.3423 11.3424 11.3426 11.3426 11.4284 11.4284 11.4285 11.4285 12.1043 12.1046 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 0.4982 0.4982 0.4935 0.4935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 33111 PWs) bands (ev): -51.4464 -51.4464 -51.3480 -51.3480 -51.3479 -51.3479 -51.2879 -51.2879 -51.2693 -51.2693 -51.2693 -51.2693 -27.2709 -27.2709 -27.2687 -27.2687 -27.2673 -27.2673 -27.1354 -27.1354 -27.1339 -27.1339 -26.9093 -26.9093 -25.0073 -25.0073 -24.8427 -24.8427 -24.8390 -24.8390 -24.7873 -24.7873 -24.7761 -24.7761 -24.7686 -24.7686 -24.6535 -24.6535 -24.6399 -24.6399 -24.4395 -24.4395 -24.4021 -24.4021 -24.4000 -24.4000 -24.2790 -24.2790 -11.5859 -11.5859 -11.5859 -11.5859 -2.8425 -2.8425 -2.4871 -2.4871 -2.3994 -2.3994 -2.1201 -2.1201 -1.7730 -1.7730 -1.7313 -1.7313 -0.2428 -0.2428 -0.1501 -0.1501 0.8247 0.8247 0.9463 0.9463 1.1193 1.1193 1.1399 1.1399 4.7499 4.7499 4.8555 4.8555 4.9326 4.9326 4.9913 4.9913 5.1514 5.1514 5.2489 5.2489 5.4667 5.4667 5.8162 5.8162 6.0245 6.0245 6.0972 6.0972 6.2171 6.2171 6.2501 6.2501 6.2563 6.2563 6.2930 6.2930 6.5352 6.5352 6.8220 6.8220 7.1251 7.1251 7.1443 7.1443 7.3313 7.3313 7.7906 7.7906 8.0100 8.0100 8.2227 8.2227 8.2629 8.2629 8.4952 8.4952 8.5544 8.5544 8.6693 8.6693 8.7472 8.7472 8.8295 8.8295 8.9082 8.9082 9.0506 9.0506 9.2863 9.2863 9.9435 9.9435 9.9709 9.9709 10.4353 10.4353 10.5100 10.5100 10.7224 10.7224 10.8064 10.8064 11.1846 11.1846 11.5312 11.5312 11.5355 11.5356 11.5851 11.5851 11.6385 11.6385 11.7033 11.7033 11.7779 11.7779 11.8612 11.8612 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 0.0725 0.0725 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3656 ( 33090 PWs) bands (ev): -51.4359 -51.4359 -51.3427 -51.3427 -51.3427 -51.3427 -51.2986 -51.2986 -51.2746 -51.2746 -51.2746 -51.2746 -27.2675 -27.2675 -27.2620 -27.2620 -27.2431 -27.2431 -27.1485 -27.1485 -27.1460 -27.1460 -26.9332 -26.9332 -24.9958 -24.9958 -24.8565 -24.8565 -24.8519 -24.8519 -24.8235 -24.8235 -24.7423 -24.7423 -24.7394 -24.7394 -24.6456 -24.6456 -24.6074 -24.6074 -24.4591 -24.4591 -24.4011 -24.4011 -24.3826 -24.3826 -24.3161 -24.3161 -11.5793 -11.5793 -11.5793 -11.5793 -2.7548 -2.7548 -2.4328 -2.4328 -2.3358 -2.3358 -2.1331 -2.1331 -1.7559 -1.7559 -1.7212 -1.7212 -0.2484 -0.2484 -0.1615 -0.1615 0.8424 0.8424 0.9623 0.9623 1.0589 1.0589 1.0707 1.0707 4.7865 4.7865 4.8445 4.8445 4.9616 4.9616 5.0020 5.0020 5.1531 5.1531 5.3481 5.3481 5.4513 5.4513 5.7536 5.7536 5.7874 5.7874 5.8137 5.8137 6.0444 6.0444 6.1326 6.1326 6.1504 6.1504 6.4484 6.4484 6.6526 6.6526 6.8729 6.8729 7.1026 7.1026 7.2119 7.2119 7.2368 7.2368 7.5634 7.5634 8.0995 8.0995 8.1100 8.1100 8.2995 8.2995 8.4747 8.4747 8.4788 8.4788 8.5929 8.5929 8.6426 8.6426 8.8104 8.8104 8.8383 8.8383 8.8904 8.8904 8.9964 8.9964 10.0630 10.0630 10.0736 10.0736 10.3195 10.3195 10.3839 10.3839 10.7513 10.7513 10.8141 10.8141 11.0266 11.0266 11.1432 11.1432 11.3542 11.3542 11.4354 11.4354 11.6439 11.6439 11.9387 11.9387 12.0212 12.0212 12.0331 12.0331 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 0.7312 ( 33048 PWs) bands (ev): -51.4071 -51.4071 -51.3283 -51.3283 -51.3283 -51.3283 -51.3279 -51.3279 -51.2889 -51.2889 -51.2889 -51.2889 -27.2537 -27.2537 -27.2415 -27.2415 -27.1846 -27.1846 -27.1773 -27.1773 -27.1739 -27.1739 -26.9984 -26.9984 -24.9709 -24.9709 -24.9150 -24.9150 -24.8628 -24.8628 -24.7775 -24.7775 -24.7588 -24.7588 -24.6744 -24.6744 -24.6545 -24.6545 -24.5226 -24.5226 -24.4516 -24.4516 -24.4216 -24.4216 -24.4037 -24.4037 -24.3806 -24.3806 -11.5660 -11.5660 -11.5660 -11.5660 -2.5485 -2.5485 -2.3177 -2.3177 -2.1973 -2.1973 -2.1830 -2.1830 -1.7216 -1.7216 -1.7068 -1.7068 -0.2696 -0.2696 -0.1955 -0.1955 0.8612 0.8612 0.9323 0.9323 0.9578 0.9578 1.0475 1.0475 4.6367 4.6367 4.7202 4.7202 4.7878 4.7878 4.8641 4.8641 4.9335 4.9335 5.0887 5.0887 5.6722 5.6722 5.6846 5.6846 5.7343 5.7343 5.8540 5.8540 6.1618 6.1618 6.2201 6.2201 6.2826 6.2826 6.4721 6.4721 6.7437 6.7437 6.9281 6.9281 7.0828 7.0828 7.4211 7.4211 7.4701 7.4701 7.7214 7.7214 7.7616 7.7616 7.8103 7.8103 7.9899 7.9899 8.0328 8.0328 8.0559 8.0559 8.1824 8.1824 8.2326 8.2326 8.2782 8.2782 8.5219 8.5219 8.5469 8.5469 9.1400 9.1400 10.4142 10.4142 10.4224 10.4224 10.5347 10.5347 10.5535 10.5535 10.7544 10.7544 10.9507 10.9507 10.9601 10.9601 11.0543 11.0543 11.1363 11.1363 11.2251 11.2251 11.3397 11.3397 11.4536 11.4536 11.6069 11.6069 12.0021 12.0022 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 0.5774-1.0967 ( 33024 PWs) bands (ev): -51.3676 -51.3676 -51.3676 -51.3676 -51.3086 -51.3086 -51.3086 -51.3086 -51.3086 -51.3086 -51.3086 -51.3086 -27.2247 -27.2247 -27.2247 -27.2247 -27.2096 -27.2096 -27.2096 -27.2096 -27.0877 -27.0877 -27.0877 -27.0877 -24.9514 -24.9514 -24.9514 -24.9514 -24.8155 -24.8155 -24.8155 -24.8155 -24.7237 -24.7237 -24.7237 -24.7237 -24.5383 -24.5383 -24.5383 -24.5383 -24.4495 -24.4495 -24.4495 -24.4495 -24.4117 -24.4117 -24.4117 -24.4117 -11.5593 -11.5593 -11.5593 -11.5593 -2.3857 -2.3857 -2.2676 -2.2676 -2.2565 -2.2565 -2.1156 -2.1156 -1.7052 -1.7052 -1.7045 -1.7045 -0.2857 -0.2857 -0.2187 -0.2187 0.8395 0.8395 0.9141 0.9141 0.9343 0.9343 1.0714 1.0714 4.5672 4.5672 4.5690 4.5690 4.6219 4.6219 4.6303 4.6303 4.8488 4.8488 4.8785 4.8785 5.6462 5.6462 5.7677 5.7677 5.9132 5.9132 6.0597 6.0597 6.2036 6.2036 6.4057 6.4057 6.6689 6.6689 6.7208 6.7208 6.9055 6.9055 7.1574 7.1574 7.1616 7.1616 7.2587 7.2587 7.4884 7.4884 7.5228 7.5228 7.6370 7.6370 7.6394 7.6394 7.7203 7.7203 7.7478 7.7478 7.8501 7.8501 7.8542 7.8542 8.0306 8.0306 8.1181 8.1181 8.1405 8.1405 8.1524 8.1524 9.9206 9.9206 9.9249 9.9249 10.6656 10.6656 10.6975 10.6975 10.7337 10.7337 10.7548 10.7548 10.8463 10.8463 10.8640 10.8640 11.0742 11.0742 11.1225 11.1225 11.1920 11.1920 11.2859 11.2859 11.3602 11.3602 11.3605 11.3605 12.1528 12.1528 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 0.2957 0.2957 0.2352 0.2352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.9088 ev ! total energy = -1087.73621001 Ry Harris-Foulkes estimate = -1087.73621001 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1042.82626611 Ry hartree contribution = 567.38792352 Ry xc contribution = -229.76978472 Ry ewald contribution = -382.52764013 Ry smearing contrib. (-TS) = -0.00044256 Ry convergence has been achieved in 11 iterations Writing output data file CsxTeMox3.save init_run : 9.61s CPU 9.93s WALL ( 1 calls) electrons : 281.33s CPU 284.60s WALL ( 1 calls) Called by init_run: wfcinit : 6.63s CPU 6.82s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 247.65s CPU 249.36s WALL ( 11 calls) sum_band : 29.40s CPU 30.19s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.14s WALL ( 12 calls) newd : 4.34s CPU 5.10s WALL ( 12 calls) mix_rho : 0.10s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.72s CPU 0.72s WALL ( 276 calls) cegterg : 234.53s CPU 236.17s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.06s CPU 2.07s WALL ( 132 calls) addusdens : 0.80s CPU 1.40s WALL ( 11 calls) Called by *egterg: h_psi : 156.02s CPU 157.20s WALL ( 723 calls) s_psi : 14.22s CPU 14.30s WALL ( 723 calls) g_psi : 0.26s CPU 0.26s WALL ( 579 calls) cdiaghg : 39.29s CPU 39.47s WALL ( 711 calls) cegterg:over : 11.93s CPU 11.86s WALL ( 579 calls) cegterg:upda : 9.99s CPU 10.00s WALL ( 579 calls) cegterg:last : 4.32s CPU 4.32s WALL ( 148 calls) cdiaghg:chol : 1.86s CPU 1.91s WALL ( 711 calls) cdiaghg:inve : 1.56s CPU 1.53s WALL ( 711 calls) cdiaghg:para : 3.14s CPU 3.22s WALL ( 1422 calls) Called by h_psi: h_psi:vloc : 126.71s CPU 127.86s WALL ( 723 calls) h_psi:vnl : 28.65s CPU 28.72s WALL ( 723 calls) add_vuspsi : 15.24s CPU 15.30s WALL ( 723 calls) General routines calbec : 17.70s CPU 17.71s WALL ( 855 calls) fft : 0.25s CPU 0.26s WALL ( 224 calls) fftw : 141.19s CPU 142.54s WALL ( 306340 calls) Parallel routines fft_scatter : 65.77s CPU 66.44s WALL ( 306564 calls) PWSCF : 5m 4.34s CPU 5m10.82s WALL This run was terminated on: 15: 9:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=