Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:28:13 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 25 7 2867 723 111 Max 66 26 8 2870 742 118 Sum 2335 931 265 103249 26341 4067 bravais-lattice index = 14 lattice parameter (alat) = 8.5732 a.u. unit-cell volume = 625.4665 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 8.573195 celldm(2)= 1.000000 celldm(3)= 1.146160 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 1.146160 ) 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 0.872479 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 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 ) ( -0.5730800 ) 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 ) ( 0.5730800 ) 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 ) ( -0.5730800 ) 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 ) ( -0.5730800 ) 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 ) ( 0.5730800 ) 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 ) ( 0.5730800 ) 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 ) ( 0.5730800 ) 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 ) ( -0.5730800 ) 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 ) ( 0.5730800 ) 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 ) ( 0.5730800 ) 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 ) ( -0.5730800 ) 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 ) ( -0.5730800 ) 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 = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1744957), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3489914), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1744957), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3489914), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1744957), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3489914), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1744957), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3489914), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1744957), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3489914), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1744957), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3489914), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1744957), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3489914), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1744957), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3489914), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 103249 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 26341 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 208, 38) NL pseudopotentials 0.11 Mb ( 104, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2870) G-vector shells 0.01 Mb ( 1277) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 208, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 68, 2, 38) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 29.99829, renormalised to 30.00000 Starting wfc are 36 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.8 secs per-process dynamical memory: 18.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.9 total cpu time spent up to now is 5.2 secs total energy = -309.53277948 Ry Harris-Foulkes estimate = -309.53573265 Ry estimated scf accuracy < 0.00906602 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-05, avg # of iterations = 2.0 total cpu time spent up to now is 6.7 secs total energy = -309.53390298 Ry Harris-Foulkes estimate = -309.53401511 Ry estimated scf accuracy < 0.00051741 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 3.0 total cpu time spent up to now is 8.4 secs total energy = -309.53402997 Ry Harris-Foulkes estimate = -309.53402715 Ry estimated scf accuracy < 0.00004402 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 2.0 total cpu time spent up to now is 9.9 secs total energy = -309.53403823 Ry Harris-Foulkes estimate = -309.53403720 Ry estimated scf accuracy < 0.00000106 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 3.0 total cpu time spent up to now is 11.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3309 PWs) bands (ev): -17.7670 -17.7670 -17.7598 -17.7598 -17.7465 -17.7465 -17.7407 -17.7407 -14.7985 -14.7985 -14.7701 -14.7701 -14.7649 -14.7649 -14.7647 -14.7647 -14.7611 -14.7611 -14.7254 -14.7254 -5.0315 -5.0315 -2.4766 -2.4766 3.4785 3.4785 5.9877 5.9877 6.8190 6.8190 7.1267 7.1267 9.1049 9.1049 10.4882 10.4882 10.5757 10.5757 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 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 0.1745 ( 3291 PWs) bands (ev): -17.7644 -17.7644 -17.7586 -17.7586 -17.7478 -17.7478 -17.7431 -17.7431 -14.7916 -14.7916 -14.7812 -14.7812 -14.7777 -14.7777 -14.7525 -14.7525 -14.7485 -14.7485 -14.7324 -14.7324 -4.8578 -4.8578 -2.8423 -2.8423 3.9080 3.9080 6.2061 6.2061 6.5680 6.5680 7.3146 7.3146 8.9612 8.9612 9.3093 9.3093 11.0033 11.0033 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 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 0.3490 ( 3310 PWs) bands (ev): -17.7576 -17.7576 -17.7554 -17.7554 -17.7513 -17.7513 -17.7495 -17.7495 -14.7885 -14.7885 -14.7873 -14.7873 -14.7734 -14.7734 -14.7508 -14.7508 -14.7422 -14.7422 -14.7406 -14.7406 -4.3578 -4.3578 -3.6146 -3.6146 4.8579 4.8579 5.8524 5.8524 6.8520 6.8520 7.8279 7.8279 7.9057 7.9057 8.4833 8.4833 12.3989 12.3990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3278 PWs) bands (ev): -17.7659 -17.7659 -17.7589 -17.7589 -17.7466 -17.7466 -17.7416 -17.7416 -14.7975 -14.7975 -14.7737 -14.7737 -14.7676 -14.7676 -14.7609 -14.7609 -14.7556 -14.7556 -14.7270 -14.7270 -4.9057 -4.9057 -2.5448 -2.5448 3.5936 3.5936 5.6825 5.6825 6.0324 6.0324 7.2561 7.2561 8.6496 8.6496 10.0567 10.0567 11.1572 11.1572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1745 ( 3304 PWs) bands (ev): -17.7641 -17.7641 -17.7572 -17.7572 -17.7486 -17.7486 -17.7430 -17.7430 -14.7914 -14.7914 -14.7805 -14.7805 -14.7763 -14.7763 -14.7525 -14.7525 -14.7477 -14.7477 -14.7334 -14.7334 -4.7379 -4.7379 -2.8614 -2.8614 3.8168 3.8168 5.8549 5.8549 6.0944 6.0944 7.2353 7.2353 8.3235 8.3235 9.6999 9.6999 11.5680 11.5680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3490 ( 3294 PWs) bands (ev): -17.7595 -17.7595 -17.7538 -17.7538 -17.7524 -17.7524 -17.7470 -17.7470 -14.7874 -14.7874 -14.7852 -14.7852 -14.7729 -14.7729 -14.7522 -14.7522 -14.7428 -14.7428 -14.7403 -14.7403 -4.2589 -4.2589 -3.5605 -3.5605 4.4250 4.4250 5.2681 5.2681 6.6798 6.6798 7.4484 7.4484 7.9845 7.9845 8.9458 8.9458 12.0603 12.0603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3290 PWs) bands (ev): -17.7634 -17.7634 -17.7566 -17.7566 -17.7470 -17.7470 -17.7440 -17.7440 -14.7949 -14.7949 -14.7774 -14.7774 -14.7683 -14.7683 -14.7576 -14.7576 -14.7495 -14.7495 -14.7293 -14.7293 -4.5582 -4.5582 -2.7720 -2.7720 3.8234 3.8234 4.8413 4.8413 5.6229 5.6229 6.8297 6.8297 8.0488 8.0488 9.4291 9.4291 11.1059 11.1059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1745 ( 3301 PWs) bands (ev): -17.7631 -17.7631 -17.7544 -17.7544 -17.7502 -17.7502 -17.7431 -17.7431 -14.7918 -14.7918 -14.7773 -14.7773 -14.7718 -14.7718 -14.7546 -14.7546 -14.7484 -14.7484 -14.7330 -14.7330 -4.4106 -4.4106 -2.9637 -2.9637 3.5593 3.5593 4.9201 4.9201 5.8246 5.8246 6.7938 6.7938 8.0275 8.0275 9.3735 9.3735 11.5030 11.5030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3490 ( 3296 PWs) bands (ev): -17.7608 -17.7608 -17.7564 -17.7564 -17.7487 -17.7487 -17.7446 -17.7446 -14.7863 -14.7863 -14.7799 -14.7799 -14.7696 -14.7696 -14.7561 -14.7561 -14.7457 -14.7457 -14.7391 -14.7391 -4.0021 -4.0021 -3.4490 -3.4490 3.6196 3.6196 4.2388 4.2388 6.3046 6.3046 7.0975 7.0975 8.0020 8.0020 9.0475 9.0475 11.7993 11.7993 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3312 PWs) bands (ev): -17.7611 -17.7611 -17.7533 -17.7533 -17.7491 -17.7491 -17.7458 -17.7458 -14.7924 -14.7924 -14.7795 -14.7795 -14.7653 -14.7653 -14.7594 -14.7594 -14.7471 -14.7471 -14.7290 -14.7290 -4.1259 -4.1259 -3.1195 -3.1195 3.9060 3.9060 4.3081 4.3081 5.8518 5.8518 6.5224 6.5224 7.1364 7.1364 9.1767 9.1767 10.5058 10.5058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1745 ( 3310 PWs) bands (ev): -17.7617 -17.7617 -17.7537 -17.7537 -17.7498 -17.7498 -17.7438 -17.7438 -14.7925 -14.7925 -14.7721 -14.7721 -14.7663 -14.7663 -14.7594 -14.7594 -14.7523 -14.7523 -14.7305 -14.7305 -4.0145 -4.0145 -3.1843 -3.1843 3.3556 3.3556 4.3070 4.3070 5.6354 5.6354 6.6165 6.6165 7.8349 7.8349 9.1286 9.1286 11.0612 11.0612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3490 ( 3287 PWs) bands (ev): -17.7611 -17.7611 -17.7580 -17.7580 -17.7460 -17.7460 -17.7435 -17.7435 -14.7864 -14.7864 -14.7747 -14.7747 -14.7634 -14.7634 -14.7603 -14.7603 -14.7506 -14.7506 -14.7380 -14.7380 -3.7274 -3.7274 -3.4001 -3.4001 3.0881 3.0881 3.5198 3.5198 6.0421 6.0421 6.9037 6.9037 7.8930 7.8930 8.9343 8.9343 12.1306 12.1306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3299 PWs) bands (ev): -17.7641 -17.7641 -17.7574 -17.7574 -17.7468 -17.7468 -17.7433 -17.7433 -14.7957 -14.7957 -14.7772 -14.7772 -14.7665 -14.7665 -14.7607 -14.7607 -14.7492 -14.7492 -14.7293 -14.7293 -4.6676 -4.6676 -2.6934 -2.6934 3.7666 3.7666 5.1422 5.1422 5.4884 5.4884 7.1264 7.1264 8.1995 8.1995 9.4373 9.4373 11.9016 11.9018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1745 ( 3290 PWs) bands (ev): -17.7634 -17.7634 -17.7551 -17.7551 -17.7499 -17.7499 -17.7430 -17.7430 -14.7912 -14.7912 -14.7799 -14.7799 -14.7720 -14.7720 -14.7552 -14.7552 -14.7457 -14.7457 -14.7343 -14.7343 -4.5130 -4.5130 -2.9230 -2.9230 3.6685 3.6685 5.0375 5.0375 5.9409 5.9409 6.9831 6.9831 7.9538 7.9538 9.5301 9.5301 12.1191 12.1192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3490 ( 3294 PWs) bands (ev): -17.7608 -17.7608 -17.7551 -17.7551 -17.7503 -17.7503 -17.7449 -17.7449 -14.7860 -14.7860 -14.7822 -14.7822 -14.7707 -14.7707 -14.7551 -14.7551 -14.7439 -14.7439 -14.7400 -14.7400 -4.0799 -4.0799 -3.4773 -3.4773 3.8666 3.8666 4.5242 4.5242 6.1930 6.1930 7.1514 7.1514 8.0514 8.0514 9.3079 9.3079 12.1628 12.1629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3305 PWs) bands (ev): -17.7614 -17.7614 -17.7548 -17.7548 -17.7480 -17.7480 -17.7454 -17.7454 -14.7930 -14.7930 -14.7799 -14.7799 -14.7654 -14.7654 -14.7599 -14.7599 -14.7446 -14.7446 -14.7310 -14.7310 -4.2554 -4.2554 -3.0014 -3.0014 3.8198 3.8198 4.4894 4.4894 5.6433 5.6433 6.6675 6.6675 7.4979 7.4979 8.8817 8.8817 11.4050 11.4050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1745 ( 3295 PWs) bands (ev): -17.7620 -17.7620 -17.7531 -17.7531 -17.7509 -17.7509 -17.7434 -17.7434 -14.7911 -14.7911 -14.7776 -14.7776 -14.7652 -14.7652 -14.7603 -14.7603 -14.7462 -14.7462 -14.7335 -14.7335 -4.1315 -4.1315 -3.1027 -3.1027 3.5110 3.5110 4.2923 4.2923 5.5348 5.5348 6.9348 6.9348 7.6160 7.6160 9.1220 9.1220 11.7932 11.7932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3490 ( 3295 PWs) bands (ev): -17.7618 -17.7618 -17.7560 -17.7560 -17.7485 -17.7485 -17.7426 -17.7426 -14.7852 -14.7852 -14.7777 -14.7777 -14.7646 -14.7646 -14.7600 -14.7600 -14.7468 -14.7468 -14.7398 -14.7398 -3.8028 -3.8028 -3.4011 -3.4011 3.3112 3.3112 3.7655 3.7655 5.5706 5.5706 6.6475 6.6475 8.3021 8.3021 9.5095 9.5095 12.3499 12.3500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3294 PWs) bands (ev): -17.7600 -17.7600 -17.7525 -17.7525 -17.7503 -17.7503 -17.7460 -17.7460 -14.7915 -14.7915 -14.7807 -14.7807 -14.7665 -14.7665 -14.7576 -14.7576 -14.7444 -14.7444 -14.7308 -14.7308 -3.9411 -3.9411 -3.2727 -3.2727 3.6674 3.6674 4.4414 4.4414 5.9766 5.9766 6.5340 6.5340 6.7989 6.7989 8.7114 8.7114 11.1255 11.1255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1745 ( 3296 PWs) bands (ev): -17.7611 -17.7611 -17.7536 -17.7536 -17.7501 -17.7501 -17.7437 -17.7437 -14.7912 -14.7912 -14.7743 -14.7743 -14.7674 -14.7674 -14.7572 -14.7572 -14.7497 -14.7497 -14.7323 -14.7323 -3.8500 -3.8500 -3.2963 -3.2963 3.4186 3.4186 4.0996 4.0996 5.2171 5.2171 7.0940 7.0940 7.4509 7.4509 8.8832 8.8832 11.5815 11.5815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3490 ( 3300 PWs) bands (ev): -17.7622 -17.7622 -17.7563 -17.7563 -17.7478 -17.7478 -17.7418 -17.7418 -14.7854 -14.7854 -14.7745 -14.7745 -14.7636 -14.7636 -14.7592 -14.7592 -14.7504 -14.7504 -14.7395 -14.7395 -3.6279 -3.6279 -3.4078 -3.4078 3.0946 3.0946 3.4501 3.4501 5.3226 5.3226 6.4407 6.4407 8.3902 8.3902 9.5391 9.5391 12.7125 12.7125 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 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3301 PWs) bands (ev): -17.7590 -17.7590 -17.7534 -17.7534 -17.7501 -17.7501 -17.7461 -17.7461 -14.7911 -14.7911 -14.7813 -14.7813 -14.7690 -14.7690 -14.7542 -14.7542 -14.7417 -14.7417 -14.7339 -14.7339 -3.8428 -3.8428 -3.3505 -3.3505 3.4829 3.4829 4.6094 4.6094 6.0275 6.0275 6.3602 6.3602 6.9116 6.9116 8.2599 8.2599 12.0194 12.0194 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 0.8171 0.8171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1745 ( 3286 PWs) bands (ev): -17.7608 -17.7608 -17.7532 -17.7532 -17.7509 -17.7509 -17.7435 -17.7435 -14.7891 -14.7891 -14.7777 -14.7777 -14.7694 -14.7694 -14.7542 -14.7542 -14.7449 -14.7449 -14.7362 -14.7362 -3.7636 -3.7636 -3.3557 -3.3557 3.5611 3.5611 3.9181 3.9181 4.9975 4.9975 7.0754 7.0754 7.5468 7.5468 8.6277 8.6277 12.8302 12.8303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3490 ( 3274 PWs) bands (ev): -17.7629 -17.7629 -17.7541 -17.7541 -17.7500 -17.7500 -17.7408 -17.7408 -14.7840 -14.7840 -14.7752 -14.7752 -14.7657 -14.7657 -14.7572 -14.7572 -14.7480 -14.7480 -14.7421 -14.7421 -3.5792 -3.5792 -3.4170 -3.4170 3.2067 3.2067 3.5311 3.5311 4.7855 4.7855 5.9931 5.9931 8.9258 8.9258 9.9110 9.9110 13.4683 13.4683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3805 ev ! total energy = -309.53403848 Ry Harris-Foulkes estimate = -309.53403848 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -137.64192332 Ry hartree contribution = 81.63478129 Ry xc contribution = -64.19753146 Ry ewald contribution = -189.32933295 Ry smearing contrib. (-TS) = -0.00003204 Ry convergence has been achieved in 5 iterations Writing output data file Bi.save init_run : 0.58s CPU 0.65s WALL ( 1 calls) electrons : 9.50s CPU 9.80s WALL ( 1 calls) Called by init_run: wfcinit : 0.40s CPU 0.42s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 7.64s CPU 7.86s WALL ( 6 calls) sum_band : 1.55s CPU 1.59s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.02s CPU 0.03s WALL ( 6 calls) newd : 0.30s CPU 0.32s WALL ( 6 calls) mix_rho : 0.02s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 312 calls) cegterg : 7.35s CPU 7.51s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.29s WALL ( 144 calls) addusdens : 0.23s CPU 0.24s WALL ( 6 calls) Called by *egterg: h_psi : 4.96s CPU 5.15s WALL ( 636 calls) s_psi : 0.16s CPU 0.16s WALL ( 636 calls) g_psi : 0.00s CPU 0.01s WALL ( 468 calls) cdiaghg : 2.09s CPU 2.05s WALL ( 588 calls) cegterg:over : 0.20s CPU 0.17s WALL ( 468 calls) cegterg:upda : 0.11s CPU 0.13s WALL ( 468 calls) cegterg:last : 0.08s CPU 0.06s WALL ( 144 calls) cdiaghg:chol : 0.12s CPU 0.12s WALL ( 588 calls) cdiaghg:inve : 0.04s CPU 0.05s WALL ( 588 calls) cdiaghg:para : 0.12s CPU 0.12s WALL ( 1176 calls) Called by h_psi: h_psi:vloc : 4.51s CPU 4.73s WALL ( 636 calls) h_psi:vnl : 0.45s CPU 0.40s WALL ( 636 calls) add_vuspsi : 0.25s CPU 0.21s WALL ( 636 calls) General routines calbec : 0.26s CPU 0.25s WALL ( 780 calls) fft : 0.06s CPU 0.06s WALL ( 180 calls) ffts : 0.00s CPU 0.01s WALL ( 48 calls) fftw : 5.08s CPU 5.19s WALL ( 69988 calls) interpolate : 0.02s CPU 0.02s WALL ( 48 calls) Parallel routines fft_scatter : 1.96s CPU 1.93s WALL ( 70216 calls) PWSCF : 11.78s CPU 13.06s WALL This run was terminated on: 14:28:26 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=