Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 0:13:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 32 9 4614 1170 177 Max 81 33 10 4621 1189 181 Sum 5785 2337 665 332413 84823 12893 bravais-lattice index = 14 lattice parameter (alat) = 12.6290 a.u. unit-cell volume = 2014.2385 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 160.00 number of Kohn-Sham states= 192 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)= 12.629039 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) 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 PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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) Pt 10.00 195.08400 Pt( 1.00) 24 Sym. Ops., with inversion, found (18 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 332413 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 84823 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 300, 192) NL pseudopotentials 0.93 Mb ( 150, 408) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 4616) G-vector shells 0.01 Mb ( 1094) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.52 Mb ( 300, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.39 Mb ( 408, 2, 192) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 159.99245, renormalised to 160.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 58.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 5.2 total cpu time spent up to now is 41.7 secs total energy = -1499.04484073 Ry Harris-Foulkes estimate = -1499.16226834 Ry estimated scf accuracy < 0.26501428 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 3.0 total cpu time spent up to now is 55.0 secs total energy = -1499.00965601 Ry Harris-Foulkes estimate = -1499.14222679 Ry estimated scf accuracy < 0.24360341 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 2.0 total cpu time spent up to now is 66.8 secs total energy = -1499.07212437 Ry Harris-Foulkes estimate = -1499.11887325 Ry estimated scf accuracy < 0.13904565 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-05, avg # of iterations = 2.0 total cpu time spent up to now is 78.1 secs total energy = -1499.09446402 Ry Harris-Foulkes estimate = -1499.09455097 Ry estimated scf accuracy < 0.00038976 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 4.5 total cpu time spent up to now is 99.5 secs total energy = -1499.09479806 Ry Harris-Foulkes estimate = -1499.09481906 Ry estimated scf accuracy < 0.00006365 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 111.2 secs total energy = -1499.09481057 Ry Harris-Foulkes estimate = -1499.09481101 Ry estimated scf accuracy < 0.00000188 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 3.0 total cpu time spent up to now is 124.8 secs total energy = -1499.09481102 Ry Harris-Foulkes estimate = -1499.09481102 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-11, avg # of iterations = 4.0 total cpu time spent up to now is 144.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10635 PWs) bands (ev): -11.0193 -11.0193 -11.0193 -11.0193 -11.0187 -11.0187 -11.0079 -11.0079 -10.9181 -10.9181 -10.9106 -10.9106 -10.9106 -10.9106 -10.9038 -10.9038 -10.9002 -10.9002 -10.9002 -10.9002 -10.8955 -10.8955 -10.8955 -10.8955 -10.8949 -10.8949 -10.8949 -10.8949 -10.8815 -10.8815 -10.8815 -10.8815 -8.1372 -8.1372 -8.1372 -8.1372 -8.1317 -8.1317 -8.1252 -8.1252 -8.0438 -8.0438 -8.0438 -8.0438 -8.0267 -8.0267 -8.0267 -8.0267 -7.9594 -7.9594 -7.9367 -7.9367 -7.9346 -7.9346 -7.9346 -7.9346 -7.9209 -7.9209 -7.8900 -7.8900 -7.8900 -7.8900 -7.8794 -7.8794 -7.8658 -7.8658 -7.8658 -7.8658 -7.8595 -7.8595 -7.8491 -7.8491 -7.8413 -7.8413 -7.8413 -7.8413 -7.8342 -7.8342 -7.8342 -7.8342 -0.1029 -0.1029 1.6131 1.6131 1.6131 1.6131 1.6282 1.6282 3.2646 3.2646 3.2963 3.2963 3.2963 3.2963 4.3508 4.3508 7.7883 7.7883 7.7883 7.7883 7.8026 7.8026 8.1017 8.1017 8.5163 8.5163 8.5163 8.5163 8.8233 8.8233 8.8233 8.8233 9.0311 9.0311 9.1540 9.1540 9.3513 9.3513 9.3513 9.3513 9.4652 9.4652 9.4652 9.4652 9.7307 9.7307 9.7927 9.7927 9.7927 9.7927 10.1557 10.1557 10.2470 10.2470 10.2470 10.2470 10.3513 10.3513 10.3513 10.3513 10.5898 10.5898 10.5898 10.5898 10.7645 10.7645 11.2592 11.2592 11.3183 11.3183 11.3183 11.3183 11.4192 11.4192 12.0425 12.0425 13.1102 13.1102 13.1102 13.1102 13.1806 13.1806 13.1806 13.1806 13.2921 13.2921 15.0202 15.0202 16.4424 16.4424 16.4424 16.4424 16.5851 16.5851 16.6728 16.6728 16.9911 16.9911 18.0040 18.0040 18.0040 18.0040 18.6209 18.6209 18.6209 18.6209 18.6307 18.6307 19.5866 19.5866 19.5866 19.5866 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.9966 0.9966 0.6240 0.6240 0.6240 0.6240 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 10643 PWs) bands (ev): -11.0186 -11.0186 -11.0183 -11.0183 -11.0169 -11.0169 -11.0090 -11.0090 -10.9176 -10.9176 -10.9117 -10.9117 -10.9106 -10.9106 -10.9060 -10.9060 -10.9033 -10.9033 -10.9017 -10.9017 -10.8995 -10.8995 -10.8985 -10.8985 -10.8899 -10.8899 -10.8891 -10.8891 -10.8809 -10.8809 -10.8808 -10.8808 -8.1359 -8.1359 -8.1356 -8.1356 -8.1312 -8.1312 -8.1262 -8.1262 -8.0438 -8.0438 -8.0433 -8.0433 -8.0301 -8.0301 -8.0295 -8.0295 -7.9539 -7.9539 -7.9365 -7.9365 -7.9325 -7.9325 -7.9299 -7.9299 -7.9186 -7.9186 -7.8966 -7.8966 -7.8925 -7.8925 -7.8845 -7.8845 -7.8649 -7.8649 -7.8639 -7.8639 -7.8580 -7.8580 -7.8511 -7.8511 -7.8418 -7.8418 -7.8399 -7.8399 -7.8366 -7.8366 -7.8338 -7.8338 0.0888 0.0888 1.2808 1.2808 1.6854 1.6854 1.6948 1.6948 3.2849 3.2849 3.3079 3.3079 3.3290 3.3290 4.0353 4.0353 7.7003 7.7003 7.8625 7.8625 8.0196 8.0196 8.1696 8.1696 8.4146 8.4146 8.5788 8.5788 8.6515 8.6515 8.7617 8.7617 8.8055 8.8055 8.9206 8.9206 8.9612 8.9612 9.2621 9.2621 9.5080 9.5080 9.6083 9.6083 9.7503 9.7503 9.8694 9.8694 10.0383 10.0383 10.1168 10.1168 10.2566 10.2566 10.3347 10.3347 10.4684 10.4684 10.6895 10.6895 10.7241 10.7241 10.8330 10.8330 10.9242 10.9242 11.0379 11.0379 11.4017 11.4017 11.4390 11.4390 11.8220 11.8220 12.2445 12.2445 12.6449 12.6449 13.1708 13.1708 13.4632 13.4632 13.6235 13.6235 13.8554 13.8554 15.1044 15.1044 15.5853 15.5853 16.0599 16.0599 16.4889 16.4889 16.7765 16.7765 16.8628 16.8628 17.3118 17.3118 17.8548 17.8548 18.0170 18.0170 18.4496 18.4496 18.7723 18.7723 18.9824 18.9824 19.4926 19.4926 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7737 0.7737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 10612 PWs) bands (ev): -11.0178 -11.0178 -11.0178 -11.0178 -11.0124 -11.0124 -11.0124 -11.0124 -10.9146 -10.9146 -10.9146 -10.9146 -10.9096 -10.9096 -10.9096 -10.9096 -10.9048 -10.9048 -10.9048 -10.9048 -10.9004 -10.9004 -10.9004 -10.9004 -10.8862 -10.8862 -10.8862 -10.8862 -10.8806 -10.8806 -10.8806 -10.8806 -8.1343 -8.1343 -8.1343 -8.1343 -8.1289 -8.1289 -8.1289 -8.1289 -8.0428 -8.0428 -8.0428 -8.0428 -8.0332 -8.0332 -8.0332 -8.0332 -7.9430 -7.9430 -7.9430 -7.9430 -7.9283 -7.9283 -7.9283 -7.9283 -7.9086 -7.9086 -7.9086 -7.9086 -7.8919 -7.8919 -7.8919 -7.8919 -7.8621 -7.8621 -7.8621 -7.8621 -7.8560 -7.8560 -7.8560 -7.8560 -7.8426 -7.8426 -7.8426 -7.8426 -7.8343 -7.8343 -7.8343 -7.8343 0.6164 0.6164 0.6164 0.6164 1.7695 1.7695 1.7695 1.7695 3.3178 3.3178 3.3178 3.3178 3.5446 3.5446 3.5446 3.5446 7.6080 7.6080 7.6080 7.6080 8.1686 8.1686 8.1686 8.1686 8.2878 8.2878 8.2878 8.2878 8.7821 8.7821 8.7821 8.7821 8.9384 8.9384 8.9384 8.9384 9.3453 9.3453 9.3453 9.3453 9.4899 9.4899 9.4899 9.4899 9.7483 9.7483 9.7483 9.7483 10.0004 10.0004 10.0004 10.0004 10.3543 10.3543 10.3543 10.3543 10.4874 10.4874 10.4874 10.4874 10.8706 10.8706 10.8706 10.8706 11.3021 11.3021 11.3021 11.3021 11.6602 11.6602 11.6602 11.6602 12.1514 12.1514 12.1514 12.1514 12.7114 12.7114 12.7114 12.7114 14.1856 14.1856 14.1856 14.1856 14.4961 14.4961 14.4961 14.4961 15.3640 15.3640 15.3640 15.3640 16.4186 16.4186 16.4186 16.4186 16.9890 16.9890 16.9890 16.9890 17.5316 17.5316 17.5316 17.5316 18.5707 18.5707 18.5707 18.5707 19.0375 19.0375 19.0375 19.0375 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 10595 PWs) bands (ev): -11.0182 -11.0182 -11.0166 -11.0166 -11.0158 -11.0158 -11.0096 -11.0096 -10.9171 -10.9171 -10.9125 -10.9125 -10.9111 -10.9111 -10.9077 -10.9077 -10.9047 -10.9047 -10.9034 -10.9034 -10.9014 -10.9014 -10.9008 -10.9008 -10.8872 -10.8872 -10.8862 -10.8862 -10.8809 -10.8809 -10.8793 -10.8793 -8.1362 -8.1362 -8.1337 -8.1337 -8.1301 -8.1301 -8.1255 -8.1255 -8.0455 -8.0455 -8.0422 -8.0422 -8.0341 -8.0341 -8.0303 -8.0303 -7.9492 -7.9492 -7.9340 -7.9340 -7.9317 -7.9317 -7.9276 -7.9276 -7.9174 -7.9174 -7.9001 -7.9001 -7.8958 -7.8958 -7.8889 -7.8889 -7.8656 -7.8656 -7.8612 -7.8612 -7.8569 -7.8569 -7.8507 -7.8507 -7.8462 -7.8462 -7.8401 -7.8401 -7.8352 -7.8352 -7.8333 -7.8333 0.2765 0.2765 1.4000 1.4000 1.4068 1.4068 1.7198 1.7198 3.2096 3.2096 3.2479 3.2479 3.3897 3.3897 3.7784 3.7784 7.6657 7.6657 7.9383 7.9383 8.1308 8.1308 8.2153 8.2153 8.3203 8.3203 8.4226 8.4226 8.5730 8.5730 8.6926 8.6926 8.8227 8.8227 9.0226 9.0226 9.1177 9.1177 9.2999 9.2999 9.4518 9.4518 9.4924 9.4924 9.6667 9.6667 9.7914 9.7914 10.0205 10.0205 10.1058 10.1058 10.3115 10.3115 10.4007 10.4007 10.5710 10.5710 10.6598 10.6598 10.7616 10.7616 10.8856 10.8856 11.1520 11.1520 11.3275 11.3275 11.6263 11.6263 11.7201 11.7201 11.9873 11.9873 12.2325 12.2325 12.7663 12.7663 13.0710 13.0710 13.6532 13.6532 14.0251 14.0251 14.1746 14.1746 15.1318 15.1318 15.4017 15.4017 15.4310 15.4310 16.1394 16.1394 16.2946 16.2946 16.6970 16.6970 17.0373 17.0373 17.4955 17.4955 17.9401 17.9401 18.2871 18.2872 18.6954 18.6954 19.0911 19.0911 19.2467 19.2467 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 10602 PWs) bands (ev): -11.0169 -11.0169 -11.0169 -11.0169 -11.0120 -11.0120 -11.0120 -11.0120 -10.9149 -10.9149 -10.9149 -10.9149 -10.9106 -10.9106 -10.9106 -10.9106 -10.9055 -10.9055 -10.9055 -10.9055 -10.9025 -10.9025 -10.9025 -10.9025 -10.8846 -10.8846 -10.8846 -10.8846 -10.8794 -10.8794 -10.8794 -10.8794 -8.1346 -8.1346 -8.1346 -8.1346 -8.1266 -8.1266 -8.1266 -8.1266 -8.0444 -8.0444 -8.0444 -8.0444 -8.0342 -8.0342 -8.0342 -8.0342 -7.9389 -7.9389 -7.9389 -7.9389 -7.9280 -7.9280 -7.9280 -7.9280 -7.9084 -7.9084 -7.9084 -7.9084 -7.8972 -7.8972 -7.8972 -7.8972 -7.8629 -7.8629 -7.8629 -7.8629 -7.8521 -7.8521 -7.8521 -7.8521 -7.8452 -7.8452 -7.8452 -7.8452 -7.8338 -7.8338 -7.8338 -7.8338 0.7874 0.7874 0.7874 0.7874 1.6417 1.6417 1.6417 1.6417 3.2947 3.2947 3.2947 3.2947 3.3636 3.3636 3.3636 3.3636 7.7936 7.7936 7.7936 7.7936 8.1015 8.1015 8.1015 8.1015 8.2735 8.2735 8.2735 8.2735 8.6272 8.6272 8.6272 8.6272 9.0415 9.0415 9.0415 9.0415 9.2685 9.2685 9.2685 9.2685 9.4893 9.4893 9.4893 9.4893 9.7233 9.7233 9.7233 9.7233 10.1145 10.1145 10.1145 10.1145 10.3101 10.3101 10.3101 10.3101 10.6591 10.6591 10.6591 10.6591 10.8416 10.8416 10.8416 10.8416 11.4153 11.4153 11.4153 11.4153 11.8160 11.8160 11.8160 11.8160 12.5897 12.5897 12.5897 12.5897 12.8216 12.8216 12.8216 12.8216 14.1073 14.1073 14.1073 14.1073 14.4680 14.4680 14.4680 14.4680 15.1758 15.1758 15.1758 15.1758 15.7436 15.7436 15.7436 15.7436 16.9808 16.9808 16.9808 16.9808 17.6461 17.6461 17.6461 17.6461 18.3289 18.3289 18.3289 18.3289 18.6860 18.6860 18.6860 18.6860 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 10600 PWs) bands (ev): -11.0159 -11.0159 -11.0159 -11.0159 -11.0117 -11.0117 -11.0117 -11.0117 -10.9140 -10.9140 -10.9140 -10.9140 -10.9126 -10.9126 -10.9126 -10.9126 -10.9065 -10.9065 -10.9065 -10.9065 -10.9043 -10.9043 -10.9043 -10.9043 -10.8830 -10.8830 -10.8830 -10.8830 -10.8784 -10.8784 -10.8784 -10.8784 -8.1346 -8.1346 -8.1346 -8.1346 -8.1245 -8.1245 -8.1245 -8.1245 -8.0459 -8.0459 -8.0459 -8.0459 -8.0353 -8.0353 -8.0353 -8.0353 -7.9337 -7.9337 -7.9337 -7.9337 -7.9288 -7.9288 -7.9288 -7.9288 -7.9076 -7.9076 -7.9076 -7.9076 -7.9030 -7.9030 -7.9030 -7.9030 -7.8593 -7.8593 -7.8593 -7.8593 -7.8576 -7.8576 -7.8576 -7.8576 -7.8410 -7.8410 -7.8410 -7.8410 -7.8355 -7.8355 -7.8355 -7.8355 1.2227 1.2227 1.2227 1.2227 1.2248 1.2248 1.2248 1.2248 3.2443 3.2443 3.2443 3.2443 3.2658 3.2658 3.2658 3.2658 7.7561 7.7561 7.7561 7.7561 7.8870 7.8870 7.8870 7.8870 8.4732 8.4732 8.4732 8.4732 8.4931 8.4931 8.4931 8.4931 9.2114 9.2114 9.2114 9.2114 9.2871 9.2871 9.2871 9.2871 9.6793 9.6793 9.6793 9.6793 9.7070 9.7070 9.7070 9.7070 10.2380 10.2380 10.2380 10.2380 10.2899 10.2899 10.2899 10.2899 10.8258 10.8258 10.8258 10.8258 10.8678 10.8678 10.8678 10.8678 11.4767 11.4767 11.4767 11.4767 11.5766 11.5766 11.5766 11.5766 12.8340 12.8340 12.8340 12.8340 12.9436 12.9436 12.9436 12.9436 14.3605 14.3605 14.3605 14.3605 14.7545 14.7545 14.7545 14.7545 14.9612 14.9612 14.9612 14.9612 15.2753 15.2753 15.2753 15.2753 16.8686 16.8686 16.8686 16.8686 16.9798 16.9798 16.9798 16.9798 18.2806 18.2806 18.2806 18.2806 18.2952 18.2952 18.2952 18.2952 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 10618 PWs) bands (ev): -11.0170 -11.0170 -11.0168 -11.0168 -11.0145 -11.0145 -11.0095 -11.0095 -10.9168 -10.9168 -10.9135 -10.9135 -10.9115 -10.9115 -10.9093 -10.9093 -10.9053 -10.9053 -10.9050 -10.9050 -10.9030 -10.9030 -10.9025 -10.9025 -10.8867 -10.8867 -10.8832 -10.8832 -10.8798 -10.8798 -10.8783 -10.8783 -8.1384 -8.1384 -8.1300 -8.1300 -8.1285 -8.1285 -8.1249 -8.1249 -8.0478 -8.0478 -8.0411 -8.0411 -8.0357 -8.0357 -8.0325 -8.0325 -7.9453 -7.9453 -7.9326 -7.9326 -7.9289 -7.9289 -7.9270 -7.9270 -7.9170 -7.9170 -7.9012 -7.9012 -7.9011 -7.9011 -7.8927 -7.8927 -7.8646 -7.8646 -7.8589 -7.8589 -7.8575 -7.8575 -7.8493 -7.8493 -7.8488 -7.8488 -7.8435 -7.8435 -7.8349 -7.8349 -7.8306 -7.8306 0.4593 0.4593 1.4814 1.4814 1.5078 1.5078 1.5101 1.5101 3.1126 3.1126 3.1127 3.1127 3.3873 3.3873 3.5382 3.5382 7.7504 7.7504 7.7689 7.7689 7.8850 7.8850 8.2596 8.2596 8.4123 8.4123 8.4353 8.4353 8.7029 8.7029 8.7238 8.7238 8.8006 8.8006 9.0438 9.0438 9.1088 9.1088 9.3159 9.3159 9.5752 9.5752 9.5825 9.5825 9.6974 9.6974 10.0343 10.0343 10.0374 10.0374 10.2622 10.2622 10.3816 10.3816 10.4181 10.4181 10.5788 10.5788 10.7451 10.7451 10.8281 10.8281 10.9100 10.9100 11.3304 11.3304 11.4687 11.4687 11.5465 11.5465 11.7219 11.7219 11.8368 11.8368 12.3873 12.3873 12.8225 12.8225 12.8440 12.8440 13.6601 13.6601 14.4984 14.4984 14.5975 14.5975 14.8182 14.8182 15.2661 15.2661 15.4143 15.4143 16.0596 16.0596 16.1928 16.1928 16.6262 16.6262 16.7137 16.7137 16.9471 16.9471 17.5908 17.5908 17.8116 17.8116 18.4647 18.4647 18.7315 18.7315 19.1603 19.1603 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 10618 PWs) bands (ev): -11.0168 -11.0168 -11.0152 -11.0152 -11.0140 -11.0140 -11.0093 -11.0093 -10.9153 -10.9153 -10.9148 -10.9148 -10.9122 -10.9122 -10.9119 -10.9119 -10.9061 -10.9061 -10.9060 -10.9060 -10.9042 -10.9042 -10.9041 -10.9041 -10.8859 -10.8859 -10.8805 -10.8805 -10.8791 -10.8791 -10.8776 -10.8776 -8.1390 -8.1390 -8.1276 -8.1276 -8.1271 -8.1271 -8.1240 -8.1240 -8.0493 -8.0493 -8.0402 -8.0402 -8.0382 -8.0382 -8.0344 -8.0344 -7.9391 -7.9391 -7.9332 -7.9332 -7.9279 -7.9279 -7.9253 -7.9253 -7.9139 -7.9139 -7.9079 -7.9079 -7.9017 -7.9017 -7.8981 -7.8981 -7.8613 -7.8613 -7.8609 -7.8609 -7.8551 -7.8551 -7.8511 -7.8511 -7.8488 -7.8488 -7.8451 -7.8451 -7.8350 -7.8350 -7.8295 -7.8295 0.9475 0.9475 0.9491 0.9491 1.6124 1.6124 1.6165 1.6165 3.0392 3.0392 3.0413 3.0413 3.2936 3.2936 3.3193 3.3193 7.6204 7.6204 7.6609 7.6609 7.9537 7.9537 8.0598 8.0598 8.4006 8.4006 8.4036 8.4036 8.6625 8.6625 8.7007 8.7007 9.1077 9.1077 9.1803 9.1803 9.3856 9.3856 9.3930 9.3930 9.5500 9.5500 9.6186 9.6186 9.9106 9.9106 9.9682 9.9682 10.1596 10.1596 10.1620 10.1620 10.4076 10.4076 10.4588 10.4588 10.7051 10.7051 10.7360 10.7360 10.8524 10.8524 10.8958 10.8958 11.4238 11.4238 11.5146 11.5146 11.7376 11.7376 11.7566 11.7566 12.3294 12.3294 12.3554 12.3554 12.7100 12.7100 12.7986 12.7986 13.9813 13.9813 14.0532 14.0532 14.5868 14.5868 14.7258 14.7258 15.0895 15.0895 15.2874 15.2874 15.9285 15.9285 16.0641 16.0641 16.6409 16.6409 16.8286 16.8286 17.1751 17.1751 17.2731 17.2731 17.9254 17.9254 18.0067 18.0067 18.2154 18.2154 18.4485 18.4485 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 10616 PWs) bands (ev): -11.0154 -11.0154 -11.0153 -11.0153 -11.0141 -11.0141 -11.0078 -11.0078 -10.9155 -10.9155 -10.9147 -10.9147 -10.9144 -10.9144 -10.9131 -10.9131 -10.9065 -10.9065 -10.9063 -10.9063 -10.9060 -10.9060 -10.9051 -10.9051 -10.8859 -10.8859 -10.8784 -10.8784 -10.8773 -10.8773 -10.8771 -10.8771 -8.1400 -8.1400 -8.1264 -8.1264 -8.1235 -8.1235 -8.1231 -8.1231 -8.0514 -8.0514 -8.0411 -8.0411 -8.0374 -8.0374 -8.0373 -8.0373 -7.9337 -7.9337 -7.9301 -7.9301 -7.9294 -7.9294 -7.9233 -7.9233 -7.9163 -7.9163 -7.9063 -7.9063 -7.9060 -7.9060 -7.9046 -7.9046 -7.8597 -7.8597 -7.8585 -7.8585 -7.8578 -7.8578 -7.8527 -7.8527 -7.8468 -7.8468 -7.8444 -7.8444 -7.8369 -7.8369 -7.8281 -7.8281 1.3333 1.3333 1.3382 1.3382 1.3383 1.3383 1.3390 1.3390 3.0240 3.0240 3.0240 3.0240 3.0316 3.0316 3.0500 3.0500 7.6278 7.6278 7.7285 7.7285 7.7662 7.7662 7.7727 7.7727 8.5317 8.5317 8.5677 8.5677 8.5907 8.5907 8.5953 8.5953 9.3128 9.3128 9.4287 9.4287 9.4380 9.4380 9.4672 9.4672 9.8397 9.8397 9.8554 9.8554 9.9211 9.9211 9.9260 9.9260 10.2516 10.2516 10.4052 10.4052 10.4235 10.4235 10.4372 10.4372 10.7271 10.7271 10.7301 10.7301 10.8588 10.8588 10.9163 10.9163 11.4390 11.4390 11.5291 11.5291 11.6238 11.6238 11.6573 11.6573 12.6701 12.6701 12.8309 12.8309 12.8777 12.8777 12.9620 12.9620 13.7678 13.7678 13.8088 13.8088 13.8458 13.8458 13.9384 13.9384 15.4053 15.4053 15.4944 15.4944 15.6760 15.6760 16.0047 16.0047 16.7855 16.7855 16.8618 16.8618 17.0143 17.0143 17.0549 17.0549 17.6678 17.6678 17.9456 17.9456 18.0109 18.0109 18.1168 18.1168 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 10552 PWs) bands (ev): -11.0147 -11.0147 -11.0147 -11.0147 -11.0147 -11.0147 -11.0058 -11.0058 -10.9163 -10.9163 -10.9163 -10.9163 -10.9163 -10.9163 -10.9132 -10.9132 -10.9080 -10.9080 -10.9059 -10.9059 -10.9059 -10.9059 -10.9059 -10.9059 -10.8866 -10.8866 -10.8762 -10.8762 -10.8762 -10.8762 -10.8762 -10.8762 -8.1413 -8.1413 -8.1221 -8.1221 -8.1221 -8.1221 -8.1221 -8.1221 -8.0538 -8.0538 -8.0395 -8.0395 -8.0395 -8.0395 -8.0395 -8.0395 -7.9276 -7.9276 -7.9276 -7.9276 -7.9276 -7.9276 -7.9263 -7.9263 -7.9181 -7.9181 -7.9088 -7.9088 -7.9088 -7.9088 -7.9088 -7.9088 -7.8570 -7.8570 -7.8570 -7.8570 -7.8570 -7.8570 -7.8499 -7.8499 -7.8499 -7.8499 -7.8499 -7.8499 -7.8356 -7.8356 -7.8260 -7.8260 1.4759 1.4759 1.4837 1.4837 1.4837 1.4837 1.4837 1.4837 2.7792 2.7792 2.7792 2.7792 2.7792 2.7792 2.8040 2.8040 7.5521 7.5521 7.6942 7.6942 7.6942 7.6942 7.6942 7.6942 8.5791 8.5791 8.6500 8.6500 8.6500 8.6500 8.6500 8.6500 9.6386 9.6386 9.6386 9.6386 9.6386 9.6386 9.6752 9.6752 9.8752 9.8752 10.1821 10.1821 10.1821 10.1821 10.1821 10.1821 10.2022 10.2022 10.2022 10.2022 10.2022 10.2022 10.3414 10.3414 10.5858 10.5858 10.6872 10.6872 10.6872 10.6872 10.6872 10.6872 12.1324 12.1324 12.1324 12.1324 12.1324 12.1324 12.5657 12.5657 12.5657 12.5657 12.5657 12.5657 12.6730 12.6730 12.7752 12.7752 13.2165 13.2165 13.2627 13.2627 13.2627 13.2627 13.2627 13.2627 15.4175 15.4175 15.4175 15.4175 15.4175 15.4175 16.0863 16.0863 16.4396 16.4396 16.4396 16.4396 16.4396 16.4396 16.5015 16.5015 17.9906 17.9906 18.9774 18.9774 19.2781 19.2781 19.2781 19.2781 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1067 0.1067 0.0040 0.0040 0.0040 0.0040 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2500 ( 10602 PWs) bands (ev): -11.0179 -11.0179 -11.0149 -11.0149 -11.0140 -11.0140 -11.0110 -11.0110 -10.9147 -10.9147 -10.9140 -10.9140 -10.9112 -10.9112 -10.9107 -10.9107 -10.9063 -10.9063 -10.9047 -10.9047 -10.9033 -10.9033 -10.9023 -10.9023 -10.8851 -10.8851 -10.8823 -10.8823 -10.8820 -10.8820 -10.8783 -10.8783 -8.1360 -8.1360 -8.1326 -8.1326 -8.1290 -8.1290 -8.1247 -8.1247 -8.0465 -8.0465 -8.0398 -8.0398 -8.0391 -8.0391 -8.0318 -8.0318 -7.9422 -7.9422 -7.9361 -7.9361 -7.9282 -7.9282 -7.9267 -7.9267 -7.9123 -7.9123 -7.9083 -7.9083 -7.8969 -7.8969 -7.8936 -7.8936 -7.8612 -7.8612 -7.8612 -7.8612 -7.8558 -7.8558 -7.8539 -7.8539 -7.8509 -7.8509 -7.8378 -7.8378 -7.8342 -7.8342 -7.8340 -7.8340 0.7862 0.7862 0.7873 0.7873 1.6445 1.6445 1.6483 1.6483 3.1722 3.1722 3.1773 3.1773 3.4740 3.4740 3.5095 3.5095 7.5640 7.5640 7.5876 7.5876 8.1123 8.1123 8.2130 8.2130 8.3141 8.3141 8.4449 8.4449 8.6996 8.6996 8.7062 8.7062 9.1030 9.1030 9.1325 9.1325 9.2636 9.2636 9.3001 9.3001 9.4387 9.4387 9.4987 9.4987 9.6838 9.6838 9.8235 9.8235 9.9425 9.9425 9.9551 9.9551 10.3856 10.3856 10.4037 10.4037 10.6332 10.6332 10.6659 10.6659 10.8495 10.8495 10.8657 10.8657 11.4812 11.4812 11.5191 11.5191 11.7356 11.7356 11.8307 11.8307 12.2583 12.2583 12.2981 12.2981 12.7267 12.7267 12.7903 12.7903 14.0305 14.0305 14.2701 14.2701 14.7054 14.7054 14.8066 14.8066 15.1701 15.1701 15.4939 15.4939 15.9956 15.9956 16.2424 16.2424 16.5405 16.5405 16.5993 16.5993 17.1213 17.1213 17.3035 17.3035 17.9533 17.9533 18.2492 18.2492 18.8055 18.8055 19.0956 19.0956 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.1875 ev ! total energy = -1499.09481104 Ry Harris-Foulkes estimate = -1499.09481104 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -312.78082454 Ry hartree contribution = 280.27057283 Ry xc contribution = -353.58576018 Ry ewald contribution = -1112.99864224 Ry smearing contrib. (-TS) = -0.00015691 Ry convergence has been achieved in 8 iterations Writing output data file Bi2Pt.save init_run : 4.44s CPU 5.03s WALL ( 1 calls) electrons : 133.52s CPU 136.19s WALL ( 1 calls) Called by init_run: wfcinit : 3.84s CPU 3.89s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 116.68s CPU 117.62s WALL ( 9 calls) sum_band : 14.88s CPU 15.87s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.16s WALL ( 9 calls) v_h : 0.00s CPU 0.02s WALL ( 9 calls) v_xc : 0.15s CPU 0.14s WALL ( 9 calls) newd : 1.73s CPU 2.50s WALL ( 9 calls) mix_rho : 0.10s CPU 0.10s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 209 calls) cegterg : 114.20s CPU 115.05s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.56s WALL ( 99 calls) addusdens : 0.83s CPU 1.66s WALL ( 9 calls) Called by *egterg: h_psi : 63.87s CPU 64.70s WALL ( 431 calls) s_psi : 7.17s CPU 7.20s WALL ( 431 calls) g_psi : 0.06s CPU 0.07s WALL ( 321 calls) cdiaghg : 34.95s CPU 35.06s WALL ( 409 calls) cegterg:over : 4.98s CPU 4.95s WALL ( 321 calls) cegterg:upda : 2.84s CPU 2.85s WALL ( 321 calls) cegterg:last : 1.22s CPU 1.21s WALL ( 99 calls) cdiaghg:chol : 1.49s CPU 1.52s WALL ( 409 calls) cdiaghg:inve : 1.41s CPU 1.41s WALL ( 409 calls) cdiaghg:para : 2.82s CPU 2.80s WALL ( 818 calls) Called by h_psi: h_psi:vloc : 52.87s CPU 53.62s WALL ( 431 calls) h_psi:vnl : 10.90s CPU 10.97s WALL ( 431 calls) add_vuspsi : 5.48s CPU 5.54s WALL ( 431 calls) General routines calbec : 7.41s CPU 7.43s WALL ( 530 calls) fft : 0.46s CPU 0.46s WALL ( 273 calls) ffts : 0.05s CPU 0.05s WALL ( 72 calls) fftw : 59.62s CPU 60.51s WALL ( 252256 calls) interpolate : 0.16s CPU 0.16s WALL ( 72 calls) Parallel routines fft_scatter : 44.87s CPU 45.53s WALL ( 252601 calls) PWSCF : 2m26.88s CPU 2m32.91s WALL This run was terminated on: 0:15:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=