Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:44: 1 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 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 11 11 3 1081 1081 165 Max 12 12 4 1106 1106 182 Sum 847 847 253 78913 78913 12315 bravais-lattice index = 14 lattice parameter (alat) = 6.2021 a.u. unit-cell volume = 815.8481 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 6.202081 celldm(2)= 1.000000 celldm(3)= 3.948812 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 3.948812 ) 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 0.253241 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 28.00 183.84000 W ( 1.00) Se 6.00 78.96000 Se( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( 1.9744059 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9744059 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9744059 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9744059 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -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 ) ( 1.9744059 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -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 ) ( 1.9744059 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9744059 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9744059 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9744059 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9744059 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9744059 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9744059 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0844136), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0844136), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0844136), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0844136), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0844136), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0844136), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0844136), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0844136), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0844136), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0844136), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0844136), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0844136), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 78913 G-vectors FFT dimensions: ( 36, 36, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 282, 96) NL pseudopotentials 0.39 Mb ( 141, 180) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 1102) G-vector shells 0.00 Mb ( 557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.65 Mb ( 282, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.53 Mb ( 180, 2, 96) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 79.86147, renormalised to 80.00000 Starting wfc are 32 randomized atomic wfcs + 64 random wfc total cpu time spent up to now is 4.2 secs per-process dynamical memory: 8.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 1.9 total cpu time spent up to now is 35.4 secs total energy = -1171.36069083 Ry Harris-Foulkes estimate = -1171.44794053 Ry estimated scf accuracy < 0.14415451 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.3 total cpu time spent up to now is 46.3 secs total energy = -1171.35591820 Ry Harris-Foulkes estimate = -1171.43625497 Ry estimated scf accuracy < 0.15213013 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.3 total cpu time spent up to now is 55.6 secs total energy = -1171.38100457 Ry Harris-Foulkes estimate = -1171.43338935 Ry estimated scf accuracy < 0.18166196 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.1 total cpu time spent up to now is 64.2 secs total energy = -1171.40626989 Ry Harris-Foulkes estimate = -1171.40683150 Ry estimated scf accuracy < 0.00171902 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 3.3 total cpu time spent up to now is 74.4 secs total energy = -1171.40658396 Ry Harris-Foulkes estimate = -1171.40658304 Ry estimated scf accuracy < 0.00000761 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-09, avg # of iterations = 2.5 total cpu time spent up to now is 85.1 secs total energy = -1171.40658741 Ry Harris-Foulkes estimate = -1171.40658747 Ry estimated scf accuracy < 0.00000081 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.1 total cpu time spent up to now is 94.5 secs total energy = -1171.40658754 Ry Harris-Foulkes estimate = -1171.40658754 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 2.1 total cpu time spent up to now is 103.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9855 PWs) bands (ev): -59.5537 -59.5537 -59.5537 -59.5537 -30.9598 -30.9598 -30.9598 -30.9598 -21.2388 -21.2388 -21.2387 -21.2387 -21.1133 -21.1133 -21.1133 -21.1133 -15.0558 -15.0558 -15.0558 -15.0558 -15.0557 -15.0557 -15.0557 -15.0557 -15.0093 -15.0093 -15.0093 -15.0093 -12.8329 -12.8329 -12.8329 -12.8329 -12.8163 -12.8163 -12.8163 -12.8163 -12.7969 -12.7969 -12.7969 -12.7969 -12.7703 -12.7703 -12.7703 -12.7703 -0.7527 -0.7527 -0.5002 -0.5002 0.4326 0.4326 0.8558 0.8558 7.3814 7.3814 8.4854 8.4854 10.8823 10.8823 11.7576 11.7576 11.7710 11.7710 11.9832 11.9832 12.0027 12.0027 12.7619 12.7619 12.8719 12.8719 13.2025 13.2025 13.2593 13.2593 13.4704 13.4704 13.5685 13.5685 14.6474 14.6474 17.0598 17.0598 17.1097 17.1097 17.2705 17.2705 17.2985 17.2985 17.3914 17.3914 17.5169 17.5169 17.5244 17.5244 17.6663 17.6663 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 0.0000 0.0000 0.0000 0.0000 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 0.0844 ( 9868 PWs) bands (ev): -59.5537 -59.5537 -59.5537 -59.5537 -30.9598 -30.9598 -30.9598 -30.9598 -21.2388 -21.2388 -21.2388 -21.2388 -21.1133 -21.1133 -21.1133 -21.1133 -15.0558 -15.0558 -15.0558 -15.0558 -15.0557 -15.0557 -15.0557 -15.0557 -15.0093 -15.0093 -15.0093 -15.0093 -12.8329 -12.8329 -12.8329 -12.8329 -12.8163 -12.8163 -12.8163 -12.8163 -12.7969 -12.7969 -12.7969 -12.7969 -12.7703 -12.7703 -12.7703 -12.7703 -0.7019 -0.7019 -0.5792 -0.5792 0.5523 0.5523 0.7603 0.7603 7.5986 7.5986 8.1258 8.1258 11.3954 11.3954 11.7609 11.7609 11.7676 11.7676 11.9554 11.9554 12.0224 12.0224 12.4636 12.4636 12.8620 12.8620 12.8732 12.8732 13.2166 13.2166 13.2450 13.2450 14.2014 14.2014 14.5488 14.5488 17.0669 17.0669 17.0887 17.0887 17.2964 17.2964 17.3538 17.3538 17.3608 17.3608 17.4666 17.4666 17.5668 17.5668 17.6348 17.6348 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 0.0000 0.0000 0.0000 0.0000 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 0.1283-0.0000 ( 9833 PWs) bands (ev): -59.5524 -59.5524 -59.5524 -59.5524 -30.9649 -30.9649 -30.9649 -30.9649 -21.2421 -21.2421 -21.2420 -21.2420 -21.1358 -21.1358 -21.1358 -21.1358 -15.0559 -15.0559 -15.0559 -15.0559 -15.0557 -15.0557 -15.0557 -15.0557 -15.0093 -15.0093 -15.0093 -15.0093 -12.8326 -12.8326 -12.8326 -12.8326 -12.8165 -12.8165 -12.8165 -12.8165 -12.7972 -12.7972 -12.7972 -12.7972 -12.7702 -12.7702 -12.7702 -12.7702 -0.5653 -0.5653 -0.3146 -0.3146 0.5369 0.5369 0.9412 0.9412 7.6200 7.6200 8.7208 8.7208 10.7143 10.7143 11.3100 11.3100 11.3433 11.3433 12.0285 12.0285 12.0741 12.0741 12.2281 12.2281 12.6723 12.6723 12.7292 12.7292 13.0150 13.0150 13.5247 13.5247 13.7018 13.7018 14.3228 14.3228 16.7085 16.7085 16.8923 16.8923 16.9884 16.9884 17.0860 17.0860 17.1302 17.1302 17.3357 17.3357 17.5778 17.5778 17.6892 17.6892 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 0.0000 0.0000 0.0000 0.0000 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 0.1283 0.0844 ( 9840 PWs) bands (ev): -59.5524 -59.5524 -59.5524 -59.5524 -30.9649 -30.9649 -30.9649 -30.9649 -21.2421 -21.2421 -21.2421 -21.2421 -21.1358 -21.1358 -21.1358 -21.1358 -15.0559 -15.0559 -15.0559 -15.0559 -15.0557 -15.0557 -15.0557 -15.0557 -15.0093 -15.0093 -15.0093 -15.0093 -12.8326 -12.8326 -12.8326 -12.8326 -12.8165 -12.8165 -12.8165 -12.8165 -12.7972 -12.7972 -12.7972 -12.7972 -12.7702 -12.7702 -12.7702 -12.7702 -0.5153 -0.5153 -0.3938 -0.3938 0.6530 0.6530 0.8512 0.8512 7.8306 7.8306 8.3510 8.3510 11.1746 11.1746 11.3197 11.3197 11.3520 11.3520 11.9110 11.9110 12.0712 12.0712 12.1070 12.1070 12.6706 12.6706 12.6982 12.6982 13.0184 13.0184 13.1347 13.1347 14.0683 14.0683 14.2712 14.2712 16.7734 16.7734 16.8583 16.8583 17.0282 17.0282 17.0781 17.0781 17.1577 17.1577 17.2620 17.2620 17.6209 17.6209 17.6715 17.6715 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 0.0000 0.0000 0.0000 0.0000 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 0.2566-0.0000 ( 9845 PWs) bands (ev): -59.5492 -59.5492 -59.5492 -59.5492 -30.9780 -30.9780 -30.9780 -30.9780 -21.2608 -21.2608 -21.2607 -21.2607 -21.1815 -21.1815 -21.1815 -21.1815 -15.0560 -15.0560 -15.0560 -15.0560 -15.0556 -15.0556 -15.0556 -15.0556 -15.0094 -15.0094 -15.0094 -15.0094 -12.8320 -12.8320 -12.8320 -12.8320 -12.8170 -12.8170 -12.8170 -12.8170 -12.7977 -12.7977 -12.7977 -12.7977 -12.7699 -12.7699 -12.7699 -12.7699 -0.0453 -0.0453 0.1946 0.1946 0.8257 0.8257 1.1727 1.1727 8.2384 8.2384 9.2744 9.2744 10.1317 10.1317 10.2377 10.2377 10.3023 10.3023 11.0926 11.0926 12.0540 12.0540 12.1278 12.1278 12.3125 12.3125 12.5186 12.5186 12.5835 12.5835 13.2092 13.2092 13.3983 13.3983 13.5445 13.5445 15.9399 15.9399 16.6384 16.6384 16.6827 16.6827 16.9492 16.9492 17.0011 17.0011 17.5088 17.5088 18.0361 18.0361 18.3047 18.3047 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 0.0000 0.0000 0.0000 0.0000 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 0.2566 0.0844 ( 9834 PWs) bands (ev): -59.5492 -59.5492 -59.5492 -59.5492 -30.9780 -30.9780 -30.9780 -30.9780 -21.2608 -21.2608 -21.2608 -21.2608 -21.1815 -21.1815 -21.1815 -21.1815 -15.0560 -15.0560 -15.0560 -15.0560 -15.0556 -15.0556 -15.0556 -15.0556 -15.0094 -15.0094 -15.0094 -15.0094 -12.8320 -12.8320 -12.8320 -12.8320 -12.8170 -12.8170 -12.8170 -12.8170 -12.7977 -12.7977 -12.7977 -12.7977 -12.7699 -12.7699 -12.7699 -12.7699 0.0011 0.0011 0.1163 0.1163 0.9300 0.9300 1.0987 1.0987 8.4206 8.4206 8.8915 8.8915 10.1585 10.1585 10.2082 10.2082 10.6653 10.6653 11.0129 11.0129 12.0707 12.0707 12.1073 12.1073 12.3706 12.3706 12.4860 12.4860 12.6307 12.6307 12.8870 12.8870 13.5135 13.5135 13.5472 13.5472 16.1361 16.1361 16.4741 16.4741 16.7176 16.7176 16.8465 16.8465 17.1825 17.1825 17.4096 17.4096 18.1119 18.1119 18.2453 18.2453 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 0.0000 0.0000 0.0000 0.0000 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 ( 9853 PWs) bands (ev): -59.5455 -59.5455 -59.5455 -59.5455 -30.9929 -30.9929 -30.9929 -30.9929 -21.3095 -21.3095 -21.3095 -21.3095 -21.2045 -21.2045 -21.2045 -21.2045 -15.0561 -15.0561 -15.0561 -15.0561 -15.0555 -15.0555 -15.0555 -15.0555 -15.0095 -15.0095 -15.0095 -15.0095 -12.8314 -12.8314 -12.8314 -12.8314 -12.8175 -12.8175 -12.8175 -12.8175 -12.7984 -12.7984 -12.7984 -12.7984 -12.7696 -12.7696 -12.7696 -12.7696 0.6639 0.6639 0.8678 0.8678 1.2141 1.2141 1.4650 1.4650 8.4946 8.4946 8.8579 8.8579 9.3401 9.3401 9.5568 9.5568 9.9318 9.9318 10.1594 10.1594 11.5074 11.5074 11.6024 11.6024 11.9254 11.9254 12.5129 12.5129 12.7921 12.7921 12.9633 12.9633 13.1300 13.1300 13.2743 13.2743 16.0974 16.0974 16.5201 16.5201 16.6368 16.6368 16.9169 16.9169 17.3178 17.3178 18.2642 18.2642 18.3725 18.3725 18.7888 18.7888 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 0.0000 0.0000 0.0000 0.0000 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 0.0844 ( 9859 PWs) bands (ev): -59.5455 -59.5455 -59.5455 -59.5455 -30.9929 -30.9929 -30.9929 -30.9929 -21.3095 -21.3095 -21.3095 -21.3095 -21.2045 -21.2045 -21.2045 -21.2045 -15.0561 -15.0561 -15.0561 -15.0561 -15.0555 -15.0555 -15.0555 -15.0555 -15.0095 -15.0095 -15.0095 -15.0095 -12.8314 -12.8314 -12.8314 -12.8314 -12.8175 -12.8175 -12.8175 -12.8175 -12.7984 -12.7984 -12.7984 -12.7984 -12.7696 -12.7696 -12.7696 -12.7696 0.7015 0.7015 0.7973 0.7973 1.2962 1.2962 1.4155 1.4155 8.5742 8.5742 8.7548 8.7548 9.3675 9.3675 9.4803 9.4803 10.0304 10.0304 10.1476 10.1476 11.5294 11.5294 11.5766 11.5766 12.0331 12.0331 12.3125 12.3125 12.8641 12.8641 12.9398 12.9398 13.1738 13.1738 13.2441 13.2441 16.2420 16.2420 16.4808 16.4808 16.6199 16.6199 16.7525 16.7525 17.5955 17.5955 18.0466 18.0466 18.4637 18.4637 18.6822 18.6822 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 0.0000 0.0000 0.0000 0.0000 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 0.5132-0.0000 ( 9876 PWs) bands (ev): -59.5432 -59.5432 -59.5432 -59.5432 -31.0027 -31.0027 -31.0027 -31.0027 -21.3505 -21.3505 -21.3505 -21.3505 -21.2096 -21.2096 -21.2096 -21.2096 -15.0562 -15.0562 -15.0562 -15.0562 -15.0555 -15.0555 -15.0555 -15.0555 -15.0096 -15.0096 -15.0096 -15.0096 -12.8311 -12.8311 -12.8311 -12.8311 -12.8177 -12.8177 -12.8177 -12.8177 -12.7987 -12.7987 -12.7987 -12.7987 -12.7694 -12.7694 -12.7694 -12.7694 1.2535 1.2535 1.3865 1.3865 1.5283 1.5283 1.6634 1.6634 7.7760 7.7760 8.0617 8.0617 8.9858 8.9858 9.1774 9.1774 9.5790 9.5790 10.3120 10.3120 11.2067 11.2067 11.3050 11.3050 11.8664 11.8664 12.1656 12.1656 12.9496 12.9496 13.1077 13.1077 13.3611 13.3611 13.4986 13.4986 16.5736 16.5736 16.6124 16.6124 16.9019 16.9019 17.1539 17.1539 17.6285 17.6285 18.4611 18.4611 18.6305 18.6305 18.7530 18.7530 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 0.0000 0.0000 0.0000 0.0000 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 0.5132 0.0844 ( 9873 PWs) bands (ev): -59.5432 -59.5432 -59.5432 -59.5432 -31.0027 -31.0027 -31.0027 -31.0027 -21.3505 -21.3505 -21.3505 -21.3505 -21.2096 -21.2096 -21.2096 -21.2096 -15.0562 -15.0562 -15.0562 -15.0562 -15.0555 -15.0555 -15.0555 -15.0555 -15.0096 -15.0096 -15.0096 -15.0096 -12.8311 -12.8311 -12.8311 -12.8311 -12.8177 -12.8177 -12.8177 -12.8177 -12.7987 -12.7987 -12.7987 -12.7987 -12.7694 -12.7694 -12.7694 -12.7694 1.2771 1.2771 1.3381 1.3381 1.5772 1.5772 1.6393 1.6393 7.8406 7.8406 7.9832 7.9832 8.9976 8.9976 9.0673 9.0673 9.8348 9.8348 10.1756 10.1756 11.2297 11.2297 11.2787 11.2787 11.9163 11.9163 12.0587 12.0587 13.0223 13.0223 13.1009 13.1009 13.3812 13.3812 13.4539 13.4539 16.5949 16.5949 16.6123 16.6123 16.9637 16.9637 17.0880 17.0880 17.8248 17.8248 18.2984 18.2984 18.5943 18.5943 18.8500 18.8500 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.1925-0.0000 ( 9833 PWs) bands (ev): -59.5502 -59.5502 -59.5502 -59.5502 -30.9744 -30.9744 -30.9737 -30.9737 -21.2524 -21.2524 -21.2513 -21.2513 -21.1730 -21.1730 -21.1691 -21.1691 -15.0560 -15.0560 -15.0559 -15.0559 -15.0557 -15.0557 -15.0556 -15.0556 -15.0094 -15.0094 -15.0094 -15.0094 -12.8322 -12.8322 -12.8320 -12.8320 -12.8170 -12.8170 -12.8168 -12.8168 -12.7976 -12.7976 -12.7976 -12.7976 -12.7700 -12.7700 -12.7700 -12.7700 -0.2110 -0.2110 0.0337 0.0337 0.7342 0.7342 1.1005 1.1005 8.0577 8.0577 9.1432 9.1432 10.4315 10.4315 10.5250 10.5250 10.5851 10.5851 11.5492 11.5492 11.8941 11.8941 12.0214 12.0214 12.1993 12.1993 12.3903 12.3903 12.9426 12.9426 13.4547 13.4547 13.5856 13.5856 13.8040 13.8040 16.0124 16.0124 16.5660 16.5660 16.6904 16.6904 16.8175 16.8175 17.0705 17.0705 17.1797 17.1797 17.9796 17.9796 18.2930 18.2930 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.1925 0.0844 ( 9848 PWs) bands (ev): -59.5502 -59.5502 -59.5502 -59.5502 -30.9744 -30.9744 -30.9737 -30.9737 -21.2524 -21.2524 -21.2513 -21.2513 -21.1730 -21.1730 -21.1691 -21.1691 -15.0560 -15.0560 -15.0559 -15.0559 -15.0557 -15.0557 -15.0556 -15.0556 -15.0094 -15.0094 -15.0094 -15.0094 -12.8322 -12.8322 -12.8320 -12.8320 -12.8170 -12.8170 -12.8168 -12.8168 -12.7976 -12.7976 -12.7976 -12.7976 -12.7700 -12.7700 -12.7700 -12.7700 -0.1634 -0.1634 -0.0451 -0.0451 0.8425 0.8425 1.0212 1.0212 8.2525 8.2525 8.7516 8.7516 10.5119 10.5119 10.5610 10.5610 10.9056 10.9056 11.4158 11.4158 11.8938 11.8938 11.9719 11.9719 12.1997 12.1997 12.3920 12.3920 12.9434 12.9434 13.2128 13.2128 13.7076 13.7076 13.8075 13.8075 16.1724 16.1724 16.4489 16.4489 16.7363 16.7363 16.8249 16.8249 17.0438 17.0438 17.1769 17.1769 18.0298 18.0298 18.2428 18.2428 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.3208-0.0000 ( 9848 PWs) bands (ev): -59.5467 -59.5467 -59.5467 -59.5467 -30.9890 -30.9890 -30.9871 -30.9871 -21.2859 -21.2859 -21.2838 -21.2838 -21.2086 -21.2086 -21.2037 -21.2037 -15.0561 -15.0561 -15.0560 -15.0560 -15.0557 -15.0557 -15.0554 -15.0554 -15.0095 -15.0095 -15.0095 -15.0095 -12.8318 -12.8318 -12.8313 -12.8313 -12.8175 -12.8175 -12.8172 -12.8172 -12.7982 -12.7982 -12.7981 -12.7981 -12.7697 -12.7697 -12.7697 -12.7697 0.4089 0.4089 0.6327 0.6327 1.0780 1.0780 1.3682 1.3682 8.6737 8.6737 9.3792 9.3792 9.5353 9.5353 9.9389 9.9389 9.9944 9.9944 10.4427 10.4427 11.0323 11.0323 11.4186 11.4186 12.1328 12.1328 12.4597 12.4597 12.6837 12.6837 12.9746 12.9746 13.3053 13.3053 13.5619 13.5619 15.6313 15.6313 16.4546 16.4546 16.6378 16.6378 16.7588 16.7588 17.1437 17.1437 17.5745 17.5745 18.3370 18.3370 18.9594 18.9594 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.3208 0.0844 ( 9853 PWs) bands (ev): -59.5467 -59.5467 -59.5467 -59.5467 -30.9890 -30.9890 -30.9871 -30.9871 -21.2859 -21.2859 -21.2838 -21.2838 -21.2086 -21.2086 -21.2037 -21.2037 -15.0561 -15.0561 -15.0560 -15.0560 -15.0557 -15.0557 -15.0554 -15.0554 -15.0095 -15.0095 -15.0095 -15.0095 -12.8318 -12.8318 -12.8313 -12.8313 -12.8175 -12.8175 -12.8172 -12.8172 -12.7982 -12.7982 -12.7981 -12.7981 -12.7697 -12.7697 -12.7697 -12.7697 0.4493 0.4493 0.5590 0.5590 1.1698 1.1698 1.3091 1.3091 8.8139 8.8139 9.1680 9.1680 9.5532 9.5532 9.6646 9.6646 10.3435 10.3435 10.4612 10.4612 11.1261 11.1261 11.3402 11.3402 12.1313 12.1313 12.4437 12.4437 12.6851 12.6851 12.8875 12.8875 13.3020 13.3020 13.5669 13.5669 15.8121 15.8121 16.2397 16.2397 16.6719 16.6719 16.7799 16.7799 17.2535 17.2535 17.4859 17.4859 18.4754 18.4754 18.7951 18.7951 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.4491-0.0000 ( 9880 PWs) bands (ev): -59.5437 -59.5437 -59.5437 -59.5437 -31.0018 -31.0018 -30.9989 -30.9989 -21.3353 -21.3353 -21.3267 -21.3267 -21.2199 -21.2199 -21.2177 -21.2177 -15.0562 -15.0562 -15.0561 -15.0561 -15.0557 -15.0557 -15.0553 -15.0553 -15.0096 -15.0096 -15.0096 -15.0096 -12.8315 -12.8315 -12.8307 -12.8307 -12.8179 -12.8179 -12.8174 -12.8174 -12.7988 -12.7988 -12.7986 -12.7986 -12.7695 -12.7695 -12.7694 -12.7694 1.0808 1.0808 1.2545 1.2545 1.4457 1.4457 1.6262 1.6262 8.2401 8.2401 8.5035 8.5035 9.2596 9.2596 9.4070 9.4070 9.5877 9.5877 10.3163 10.3163 10.8380 10.8380 11.1671 11.1671 11.9160 11.9160 12.1543 12.1543 12.3081 12.3081 12.4902 12.4902 13.4017 13.4017 13.7442 13.7442 16.0320 16.0320 16.6728 16.6728 16.9608 16.9608 17.0710 17.0710 17.3088 17.3088 18.1448 18.1448 18.2777 18.2777 19.2091 19.2091 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.4491 0.0844 ( 9867 PWs) bands (ev): -59.5437 -59.5437 -59.5437 -59.5437 -31.0018 -31.0018 -30.9989 -30.9989 -21.3353 -21.3353 -21.3267 -21.3267 -21.2199 -21.2199 -21.2177 -21.2177 -15.0562 -15.0562 -15.0561 -15.0561 -15.0557 -15.0557 -15.0553 -15.0553 -15.0096 -15.0096 -15.0096 -15.0096 -12.8315 -12.8315 -12.8307 -12.8307 -12.8179 -12.8179 -12.8174 -12.8174 -12.7988 -12.7988 -12.7986 -12.7986 -12.7695 -12.7695 -12.7694 -12.7694 1.1051 1.1051 1.2000 1.2000 1.5092 1.5092 1.5929 1.5929 8.3008 8.3008 8.4348 8.4348 9.2465 9.2465 9.2931 9.2931 9.8323 9.8323 10.1463 10.1463 10.9739 10.9739 11.1355 11.1355 11.9156 11.9156 12.1051 12.1051 12.3431 12.3431 12.4336 12.4336 13.4147 13.4147 13.7410 13.7410 16.1581 16.1581 16.4973 16.4973 16.9575 16.9575 16.9954 16.9954 17.6014 17.6014 17.9913 17.9913 18.4362 18.4362 18.8686 18.8686 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.5774-0.0000 ( 9852 PWs) bands (ev): -59.5425 -59.5425 -59.5425 -59.5425 -31.0069 -31.0069 -31.0035 -31.0035 -21.3567 -21.3567 -21.3457 -21.3457 -21.2222 -21.2222 -21.2211 -21.2211 -15.0563 -15.0563 -15.0561 -15.0561 -15.0558 -15.0558 -15.0552 -15.0552 -15.0097 -15.0097 -15.0096 -15.0096 -12.8315 -12.8315 -12.8305 -12.8305 -12.8180 -12.8180 -12.8175 -12.8175 -12.7990 -12.7990 -12.7988 -12.7988 -12.7694 -12.7694 -12.7693 -12.7693 1.4067 1.4067 1.5346 1.5346 1.6240 1.6240 1.7220 1.7220 7.8346 7.8346 8.1124 8.1124 8.9282 8.9282 9.0031 9.0031 9.6935 9.6935 10.3532 10.3532 10.9270 10.9270 11.0613 11.0613 11.8660 11.8660 11.9300 11.9300 12.3331 12.3331 12.3649 12.3649 13.5069 13.5069 13.9525 13.9525 16.5083 16.5083 16.7737 16.7737 16.8857 16.8857 17.4041 17.4041 17.6829 17.6829 17.9300 17.9300 18.5470 18.5470 18.9326 18.9326 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.5774 0.0844 ( 9872 PWs) bands (ev): -59.5425 -59.5425 -59.5425 -59.5425 -31.0069 -31.0069 -31.0035 -31.0035 -21.3567 -21.3567 -21.3457 -21.3457 -21.2222 -21.2222 -21.2211 -21.2211 -15.0563 -15.0563 -15.0561 -15.0561 -15.0558 -15.0558 -15.0552 -15.0552 -15.0097 -15.0097 -15.0096 -15.0096 -12.8315 -12.8315 -12.8305 -12.8305 -12.8180 -12.8180 -12.8175 -12.8175 -12.7990 -12.7990 -12.7988 -12.7988 -12.7694 -12.7694 -12.7693 -12.7693 1.4177 1.4177 1.5038 1.5038 1.6607 1.6607 1.7051 1.7051 7.8944 7.8944 8.0415 8.0415 8.9264 8.9264 8.9616 8.9616 9.8687 9.8687 10.1810 10.1810 11.0065 11.0065 11.0794 11.0794 11.8625 11.8625 11.9398 11.9398 12.2571 12.2571 12.3516 12.3516 13.5521 13.5521 13.9281 13.9281 16.5271 16.5271 16.7365 16.7365 16.9352 16.9352 17.3629 17.3629 17.8611 17.8611 18.0464 18.0464 18.3733 18.3733 18.6112 18.6112 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.3849-0.0000 ( 9885 PWs) bands (ev): -59.5439 -59.5439 -59.5439 -59.5439 -31.0015 -31.0015 -30.9973 -30.9973 -21.3216 -21.3216 -21.3087 -21.3087 -21.2318 -21.2318 -21.2298 -21.2298 -15.0563 -15.0563 -15.0560 -15.0560 -15.0559 -15.0559 -15.0552 -15.0552 -15.0096 -15.0096 -15.0096 -15.0096 -12.8317 -12.8317 -12.8306 -12.8306 -12.8180 -12.8180 -12.8173 -12.8173 -12.7988 -12.7988 -12.7985 -12.7985 -12.7695 -12.7695 -12.7694 -12.7694 1.0076 1.0076 1.2004 1.2004 1.4142 1.4142 1.6139 1.6139 8.6958 8.6958 8.8277 8.8277 9.4771 9.4771 9.6595 9.6595 9.7505 9.7505 10.2064 10.2064 10.3173 10.3173 11.0120 11.0120 11.3372 11.3372 11.5775 11.5775 12.4272 12.4272 12.6427 12.6427 13.4419 13.4419 13.7862 13.7862 15.6906 15.6906 16.7166 16.7166 16.7848 16.7848 17.0326 17.0326 17.0616 17.0616 17.7148 17.7148 18.4633 18.4633 19.4504 19.4504 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.3849 0.0844 ( 9849 PWs) bands (ev): -59.5439 -59.5439 -59.5439 -59.5439 -31.0015 -31.0015 -30.9973 -30.9973 -21.3216 -21.3216 -21.3087 -21.3087 -21.2318 -21.2318 -21.2298 -21.2298 -15.0563 -15.0563 -15.0560 -15.0560 -15.0559 -15.0559 -15.0552 -15.0552 -15.0096 -15.0096 -15.0096 -15.0096 -12.8317 -12.8317 -12.8306 -12.8306 -12.8180 -12.8180 -12.8173 -12.8173 -12.7988 -12.7988 -12.7985 -12.7985 -12.7695 -12.7695 -12.7694 -12.7694 1.0315 1.0315 1.1445 1.1445 1.4835 1.4835 1.5766 1.5766 8.7420 8.7420 8.8119 8.8119 9.4647 9.4647 9.5595 9.5595 9.8314 9.8314 9.9597 9.9597 10.6824 10.6824 10.9699 10.9699 11.3344 11.3344 11.5509 11.5509 12.4209 12.4209 12.5652 12.5652 13.4497 13.4497 13.7815 13.7815 15.8622 15.8622 16.3413 16.3413 16.9690 16.9690 17.0181 17.0181 17.2334 17.2334 17.5694 17.5694 18.6781 18.6781 19.1550 19.1550 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.5132-0.0000 ( 9866 PWs) bands (ev): -59.5421 -59.5421 -59.5421 -59.5421 -31.0096 -31.0096 -31.0041 -31.0041 -21.3478 -21.3478 -21.3246 -21.3246 -21.2471 -21.2471 -21.2438 -21.2438 -15.0564 -15.0564 -15.0561 -15.0561 -15.0559 -15.0559 -15.0550 -15.0550 -15.0097 -15.0097 -15.0096 -15.0096 -12.8318 -12.8318 -12.8302 -12.8302 -12.8182 -12.8182 -12.8174 -12.8174 -12.7991 -12.7991 -12.7988 -12.7988 -12.7694 -12.7694 -12.7693 -12.7693 1.4719 1.4719 1.6287 1.6287 1.6837 1.6837 1.7769 1.7769 8.3840 8.3840 8.5789 8.5789 8.8822 8.8822 9.0269 9.0269 9.9274 9.9274 10.3295 10.3295 10.4756 10.4756 10.6690 10.6690 10.9489 10.9489 11.1192 11.1192 11.9427 11.9427 12.2964 12.2964 13.6992 13.6992 14.1418 14.1418 16.1423 16.1423 16.4388 16.4388 16.7914 16.7914 17.1095 17.1095 17.6445 17.6445 17.8934 17.8934 18.6160 18.6160 19.5227 19.5227 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.5132 0.0844 ( 9875 PWs) bands (ev): -59.5421 -59.5421 -59.5421 -59.5421 -31.0096 -31.0096 -31.0041 -31.0041 -21.3478 -21.3478 -21.3246 -21.3246 -21.2471 -21.2471 -21.2438 -21.2438 -15.0564 -15.0564 -15.0561 -15.0561 -15.0559 -15.0559 -15.0550 -15.0550 -15.0097 -15.0097 -15.0096 -15.0096 -12.8318 -12.8318 -12.8302 -12.8302 -12.8182 -12.8182 -12.8174 -12.8174 -12.7991 -12.7991 -12.7988 -12.7988 -12.7694 -12.7694 -12.7693 -12.7693 1.4769 1.4769 1.6032 1.6032 1.7200 1.7200 1.7612 1.7612 8.4211 8.4211 8.5461 8.5461 8.9043 8.9043 8.9951 8.9951 9.9534 9.9534 10.1208 10.1208 10.5875 10.5875 10.7147 10.7147 11.0425 11.0425 11.1719 11.1719 11.9460 11.9460 12.1424 12.1424 13.7269 13.7269 14.1144 14.1144 16.2149 16.2149 16.3780 16.3780 16.9433 16.9433 17.1298 17.1298 17.5678 17.5678 17.7494 17.7494 18.7328 18.7328 19.1535 19.1535 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 0.0000 0.0000 0.0000 0.0000 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 ( 9867 PWs) bands (ev): -59.5415 -59.5415 -59.5415 -59.5415 -31.0127 -31.0127 -31.0061 -31.0061 -21.3496 -21.3496 -21.3137 -21.3137 -21.2689 -21.2689 -21.2564 -21.2564 -15.0565 -15.0565 -15.0561 -15.0561 -15.0560 -15.0560 -15.0549 -15.0549 -15.0097 -15.0097 -15.0096 -15.0096 -12.8318 -12.8318 -12.8300 -12.8300 -12.8182 -12.8182 -12.8173 -12.8173 -12.7993 -12.7993 -12.7989 -12.7989 -12.7694 -12.7694 -12.7692 -12.7692 1.6322 1.6322 1.7881 1.7881 1.8079 1.8079 1.8181 1.8181 8.6632 8.6632 8.7914 8.7914 8.8508 8.8508 8.9671 8.9671 9.6062 9.6062 9.9145 9.9145 10.3985 10.3985 10.4915 10.4915 10.5997 10.5997 10.8124 10.8124 11.9249 11.9249 12.0336 12.0336 14.0002 14.0002 14.5222 14.5222 15.8586 15.8586 15.9244 15.9244 16.5099 16.5099 17.4239 17.4239 17.7739 17.7739 17.9185 17.9185 19.1713 19.1713 19.4106 19.4106 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 0.0000 0.0000 0.0000 0.0000 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 0.0844 ( 9852 PWs) bands (ev): -59.5415 -59.5415 -59.5415 -59.5415 -31.0127 -31.0127 -31.0061 -31.0061 -21.3496 -21.3496 -21.3137 -21.3137 -21.2689 -21.2689 -21.2564 -21.2564 -15.0565 -15.0565 -15.0561 -15.0561 -15.0560 -15.0560 -15.0549 -15.0549 -15.0097 -15.0097 -15.0096 -15.0096 -12.8318 -12.8318 -12.8300 -12.8300 -12.8182 -12.8182 -12.8173 -12.8173 -12.7993 -12.7993 -12.7989 -12.7989 -12.7694 -12.7694 -12.7692 -12.7692 1.6322 1.6322 1.7882 1.7882 1.8079 1.8079 1.8180 1.8180 8.6983 8.6983 8.8061 8.8061 8.8063 8.8063 8.9710 8.9710 9.6664 9.6664 9.8729 9.8729 10.1654 10.1654 10.2986 10.2986 10.9224 10.9224 11.1129 11.1129 11.8092 11.8092 11.8984 11.8984 14.0129 14.0129 14.4802 14.4802 15.8746 15.8746 15.9232 15.9232 16.7507 16.7507 17.2847 17.2847 17.6206 17.6206 18.0140 18.0140 18.9821 18.9821 19.1840 19.1840 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 0.0000 0.0000 0.0000 0.0000 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 15.2225 ev ! total energy = -1171.40658754 Ry Harris-Foulkes estimate = -1171.40658754 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -964.34164389 Ry hartree contribution = 527.45492861 Ry xc contribution = -111.15429829 Ry ewald contribution = -623.36557397 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file WSe2.save init_run : 6.81s CPU 3.60s WALL ( 1 calls) electrons : 170.87s CPU 99.50s WALL ( 1 calls) Called by init_run: wfcinit : 5.50s CPU 2.86s WALL ( 1 calls) potinit : 0.10s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 147.39s CPU 86.74s WALL ( 9 calls) sum_band : 17.92s CPU 9.49s WALL ( 9 calls) v_of_rho : 0.17s CPU 0.09s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.17s CPU 0.08s WALL ( 9 calls) newd : 6.03s CPU 3.48s WALL ( 9 calls) mix_rho : 0.10s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.17s WALL ( 456 calls) cegterg : 142.92s CPU 84.44s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.21s WALL ( 216 calls) addusdens : 0.08s CPU 0.04s WALL ( 9 calls) Called by *egterg: h_psi : 97.05s CPU 54.61s WALL ( 869 calls) s_psi : 2.84s CPU 1.60s WALL ( 869 calls) g_psi : 0.10s CPU 0.07s WALL ( 629 calls) cdiaghg : 31.16s CPU 20.58s WALL ( 821 calls) cegterg:over : 7.26s CPU 4.41s WALL ( 629 calls) cegterg:upda : 4.33s CPU 2.59s WALL ( 629 calls) cegterg:last : 1.41s CPU 1.15s WALL ( 243 calls) cdiaghg:chol : 1.36s CPU 0.93s WALL ( 821 calls) cdiaghg:inve : 0.93s CPU 0.59s WALL ( 821 calls) cdiaghg:para : 1.62s CPU 1.24s WALL ( 1642 calls) Called by h_psi: h_psi:vloc : 81.32s CPU 45.95s WALL ( 869 calls) h_psi:vnl : 15.52s CPU 8.56s WALL ( 869 calls) add_vuspsi : 9.93s CPU 5.45s WALL ( 869 calls) General routines calbec : 7.62s CPU 4.14s WALL ( 1085 calls) fft : 0.44s CPU 0.24s WALL ( 173 calls) fftw : 93.19s CPU 52.18s WALL ( 299532 calls) Parallel routines fft_scatter : 64.34s CPU 35.98s WALL ( 299705 calls) PWSCF : 3m 3.44s CPU 1m50.55s WALL This run was terminated on: 20:45:52 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=