Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:46 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 23 18 5 719 454 71 Max 24 19 6 726 478 76 Sum 847 649 187 26019 16743 2667 bravais-lattice index = 14 lattice parameter (alat) = 7.2490 a.u. unit-cell volume = 425.5142 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 236.0000 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)= 7.248989 celldm(2)= 1.000000 celldm(3)= 1.289885 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 1.289885 ) 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 0.775263 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ni 10.00 58.69340 Ni( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 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 0.1550525), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3101051), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1550525), wk = 0.0244898 k( 6) = ( 0.0000000 0.1649572 0.3101051), wk = 0.0244898 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1550525), wk = 0.0244898 k( 9) = ( 0.0000000 0.3299144 0.3101051), wk = 0.0244898 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1550525), wk = 0.0244898 k( 12) = ( 0.0000000 0.4948717 0.3101051), wk = 0.0244898 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1550525), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3101051), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1550525), wk = 0.0489796 k( 18) = ( 0.1428571 0.4123930 0.3101051), wk = 0.0489796 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1550525), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3101051), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1550525), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3101051), wk = 0.0489796 k( 25) = ( 0.0000000 0.1649572 -0.1550525), wk = 0.0244898 k( 26) = ( 0.0000000 0.1649572 -0.3101051), wk = 0.0244898 k( 27) = ( 0.0000000 0.3299144 -0.1550525), wk = 0.0244898 k( 28) = ( 0.0000000 0.3299144 -0.3101051), wk = 0.0244898 k( 29) = ( 0.0000000 0.4948717 -0.1550525), wk = 0.0244898 k( 30) = ( 0.0000000 0.4948717 -0.3101051), wk = 0.0244898 k( 31) = ( -0.1428571 0.4123930 -0.1550525), wk = 0.0489796 k( 32) = ( -0.1428571 0.4123930 -0.3101051), 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 = 0.0244898 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0244898 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0244898 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0244898 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0244898 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0244898 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 = 0.0489796 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0489796 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 k( 25) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0244898 k( 26) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0244898 k( 27) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0244898 k( 28) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0244898 k( 29) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0244898 k( 30) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0244898 k( 31) = ( -0.1428571 0.4285714 -0.2000000), wk = 0.0489796 k( 32) = ( -0.1428571 0.4285714 -0.4000000), wk = 0.0489796 Dense grid: 26019 G-vectors FFT dimensions: ( 36, 36, 45) Smooth grid: 16743 G-vectors FFT dimensions: ( 32, 32, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 122, 58) NL pseudopotentials 0.19 Mb ( 61, 204) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 721) G-vector shells 0.00 Mb ( 340) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 122, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.36 Mb ( 204, 2, 58) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 47.99789, renormalised to 48.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 24.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.48E-04, avg # of iterations = 2.0 total cpu time spent up to now is 8.4 secs total energy = -425.05787832 Ry Harris-Foulkes estimate = -425.35982524 Ry estimated scf accuracy < 0.37239302 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 3.5 total cpu time spent up to now is 12.8 secs total energy = -424.82286137 Ry Harris-Foulkes estimate = -425.83096289 Ry estimated scf accuracy < 3.57986388 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 3.1 total cpu time spent up to now is 16.5 secs total energy = -425.27487012 Ry Harris-Foulkes estimate = -425.30235753 Ry estimated scf accuracy < 0.07423734 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 2.6 total cpu time spent up to now is 19.4 secs total energy = -425.28065332 Ry Harris-Foulkes estimate = -425.31888904 Ry estimated scf accuracy < 0.27323921 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.8 secs total energy = -425.29780934 Ry Harris-Foulkes estimate = -425.29800600 Ry estimated scf accuracy < 0.00116052 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 4.0 total cpu time spent up to now is 26.3 secs total energy = -425.29857094 Ry Harris-Foulkes estimate = -425.29862727 Ry estimated scf accuracy < 0.00044249 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-07, avg # of iterations = 1.0 total cpu time spent up to now is 28.4 secs total energy = -425.29858721 Ry Harris-Foulkes estimate = -425.29859440 Ry estimated scf accuracy < 0.00004252 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-08, avg # of iterations = 1.5 total cpu time spent up to now is 30.7 secs total energy = -425.29858949 Ry Harris-Foulkes estimate = -425.29859439 Ry estimated scf accuracy < 0.00003156 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-08, avg # of iterations = 1.0 total cpu time spent up to now is 32.8 secs total energy = -425.29859224 Ry Harris-Foulkes estimate = -425.29859231 Ry estimated scf accuracy < 0.00000053 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 4.0 total cpu time spent up to now is 37.1 secs total energy = -425.29859272 Ry Harris-Foulkes estimate = -425.29859279 Ry estimated scf accuracy < 0.00000040 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-10, avg # of iterations = 1.0 total cpu time spent up to now is 39.2 secs total energy = -425.29859272 Ry Harris-Foulkes estimate = -425.29859274 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 3.0 total cpu time spent up to now is 42.3 secs total energy = -425.29859273 Ry Harris-Foulkes estimate = -425.29859274 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 1.2 total cpu time spent up to now is 44.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2125 PWs) bands (ev): 1.9434 1.9434 6.4122 6.4122 8.1235 8.1235 9.5753 9.5753 9.6128 9.6128 10.7420 10.7420 10.8253 10.8253 10.8606 10.8606 10.9639 10.9639 10.9840 10.9840 11.5335 11.5335 11.5541 11.5541 12.7550 12.7550 12.8615 12.8615 12.9933 12.9933 13.4415 13.4415 13.4439 13.4439 13.5042 13.5042 13.5490 13.5490 13.6091 13.6091 14.2617 14.2617 14.3000 14.3000 15.0049 15.0049 17.7347 17.7347 17.7405 17.7405 17.8060 17.8060 17.8556 17.8556 17.9321 17.9321 18.2552 18.2552 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 0.0015 0.0015 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 0.1551 ( 2126 PWs) bands (ev): 2.1845 2.1845 5.4085 5.4085 8.9886 8.9886 9.6288 9.6288 9.6670 9.6670 10.4295 10.4295 10.4803 10.4803 10.8907 10.8907 11.2193 11.2193 11.2557 11.2557 11.5240 11.5240 11.5393 11.5393 12.9204 12.9204 12.9296 12.9296 13.0043 13.0043 13.4448 13.4448 13.4487 13.4487 13.4913 13.4913 13.5303 13.5303 13.6574 13.6574 14.1412 14.1412 14.1647 14.1647 15.4104 15.4104 17.8251 17.8251 17.9066 17.9066 17.9197 17.9197 17.9827 17.9827 17.9876 17.9876 18.0079 18.0079 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 0.0000 0.0000 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 0.3101 ( 2096 PWs) bands (ev): 2.8924 2.8924 4.0136 4.0136 9.7923 9.7923 9.8301 9.8301 10.0401 10.0401 10.0665 10.0665 10.1092 10.1092 10.7138 10.7138 11.4238 11.4238 11.4489 11.4489 11.5011 11.5011 11.5148 11.5148 12.9613 12.9613 13.2723 13.2723 13.3247 13.3247 13.3668 13.3668 13.4401 13.4401 13.4740 13.4740 13.5119 13.5119 13.5422 13.5422 13.8073 13.8073 13.8251 13.8251 16.7096 16.7096 17.4114 17.4114 18.1317 18.1317 18.1584 18.1584 18.2642 18.2642 18.4615 18.4615 18.5080 18.5080 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 0.0000 0.0000 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 0.1650-0.0000 ( 2101 PWs) bands (ev): 2.2144 2.2144 6.4659 6.4659 8.3138 8.3138 9.5207 9.5207 9.7382 9.7382 10.1607 10.1607 10.8798 10.8798 10.9304 10.9304 11.0477 11.0477 11.2707 11.2707 11.3372 11.3372 11.5496 11.5496 12.7052 12.7052 12.8275 12.8275 12.9047 12.9047 13.3024 13.3024 13.4235 13.4235 13.4358 13.4358 13.4746 13.4746 13.6800 13.6800 14.1684 14.1684 14.2507 14.2507 14.9188 14.9188 15.5899 15.5899 16.0106 16.0106 17.7407 17.7407 18.1204 18.1204 18.5913 18.5913 18.9662 18.9662 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 0.4619 0.4619 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 0.1650 0.1551 ( 2104 PWs) bands (ev): 2.4527 2.4527 5.5839 5.5839 8.8045 8.8045 9.7741 9.7741 9.8132 9.8132 10.0829 10.0829 10.5562 10.5562 10.8000 10.8000 11.3103 11.3103 11.3693 11.3693 11.4748 11.4748 11.5456 11.5456 12.7774 12.7774 12.8411 12.8411 12.9019 12.9019 13.3010 13.3010 13.3989 13.3989 13.4514 13.4514 13.4712 13.4712 13.7356 13.7356 14.0203 14.0203 14.1190 14.1190 15.3598 15.3598 15.7428 15.7428 16.2312 16.2312 17.2660 17.2660 17.9115 17.9115 18.5859 18.5859 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 0.0000 0.0000 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 0.1650 0.3101 ( 2101 PWs) bands (ev): 3.1508 3.1508 4.2489 4.2489 9.3270 9.3270 9.7646 9.7646 9.9383 9.9383 10.2010 10.2010 10.3344 10.3344 10.6677 10.6677 11.4900 11.4900 11.5003 11.5003 11.5415 11.5415 11.5616 11.5616 12.8881 12.8881 13.0118 13.0118 13.1235 13.1235 13.2665 13.2665 13.2841 13.2841 13.3803 13.3803 13.5351 13.5351 13.5948 13.5948 13.7215 13.7215 13.8211 13.8211 16.0801 16.0801 16.4463 16.4463 16.8286 16.8286 17.0354 17.0354 17.6887 17.6887 18.0384 18.0384 18.5465 18.5465 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 0.0000 0.0000 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 0.3299-0.0000 ( 2093 PWs) bands (ev): 3.0007 3.0007 6.4423 6.4423 8.7244 8.7244 8.8433 8.8433 9.8230 9.8230 10.1414 10.1414 10.7741 10.7741 11.1198 11.1198 11.1418 11.1418 11.2638 11.2638 11.5387 11.5387 11.7206 11.7206 12.5265 12.5265 12.5764 12.5764 12.8110 12.8110 12.8985 12.8985 13.2470 13.2470 13.3269 13.3269 13.4051 13.4051 13.5757 13.5757 13.9715 13.9715 14.1117 14.1117 14.2070 14.2070 14.5306 14.5306 14.6964 14.6964 17.0167 17.0167 17.4958 17.4958 18.0929 18.0929 18.8140 18.8140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1551 ( 2093 PWs) bands (ev): 3.2293 3.2293 5.9780 5.9780 8.2469 8.2469 9.2094 9.2094 10.1698 10.1698 10.2408 10.2408 10.5644 10.5644 10.8242 10.8242 11.1894 11.1894 11.5206 11.5206 11.5601 11.5601 11.8577 11.8577 12.4705 12.4705 12.6199 12.6199 12.7499 12.7499 12.8844 12.8844 13.1044 13.1044 13.3726 13.3726 13.4001 13.4001 13.6113 13.6113 13.8322 13.8322 13.9402 13.9402 14.3481 14.3481 14.9449 14.9449 14.9780 14.9780 16.5067 16.5067 17.9162 17.9162 18.1009 18.1009 18.7257 18.7257 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 0.1116 0.1116 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3101 ( 2107 PWs) bands (ev): 3.8928 3.8928 4.9030 4.9030 8.4492 8.4492 8.9566 8.9566 10.2857 10.2857 10.4500 10.4500 10.5046 10.5046 10.6128 10.6128 11.4024 11.4024 11.6107 11.6107 11.6586 11.6586 11.7606 11.7606 12.5789 12.5789 12.7318 12.7318 12.7929 12.7929 12.8909 12.8909 12.9470 12.9470 13.2351 13.2351 13.4008 13.4008 13.5800 13.5800 13.6136 13.6136 13.6790 13.6790 14.6732 14.6732 14.9901 14.9901 15.7932 15.7932 16.8833 16.8833 17.3239 17.3239 18.0113 18.0113 18.7649 18.7649 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 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2086 PWs) bands (ev): 4.1713 4.1713 5.7519 5.7519 7.8931 7.8931 9.5348 9.5348 10.1870 10.1870 10.4322 10.4322 10.7176 10.7176 10.8847 10.8847 11.2209 11.2209 11.5192 11.5192 11.5685 11.5685 12.0483 12.0483 12.2541 12.2541 12.3058 12.3058 12.5579 12.5579 12.6369 12.6369 12.9352 12.9352 13.2348 13.2348 13.3011 13.3011 13.4046 13.4046 13.5244 13.5244 13.7018 13.7018 13.8925 13.8925 14.2106 14.2106 14.3845 14.3845 16.2457 16.2457 16.8810 16.8810 18.0384 18.0384 18.7032 18.7032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1551 ( 2095 PWs) bands (ev): 4.3760 4.3760 5.8278 5.8278 7.5920 7.5920 8.8987 8.8987 10.0926 10.0926 10.6902 10.6902 10.7286 10.7286 11.0362 11.0362 11.0850 11.0850 11.4709 11.4709 11.8484 11.8484 12.0346 12.0346 12.2041 12.2041 12.3424 12.3424 12.5008 12.5008 12.5727 12.5727 12.8665 12.8665 13.2397 13.2397 13.3245 13.3245 13.4316 13.4316 13.4940 13.4940 13.6588 13.6588 13.9880 13.9880 14.2933 14.2933 14.5513 14.5513 16.7060 16.7060 17.6289 17.6289 17.8558 17.8558 18.2170 18.2170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3101 ( 2103 PWs) bands (ev): 4.9453 4.9453 5.6420 5.6420 7.3776 7.3776 8.0106 8.0106 10.2046 10.2046 10.6550 10.6550 10.7266 10.7266 10.8277 10.8277 11.3355 11.3355 11.6154 11.6154 11.7211 11.7211 11.8607 11.8607 12.3844 12.3844 12.4319 12.4319 12.4959 12.4959 12.6048 12.6048 12.9426 12.9426 13.1733 13.1733 13.2315 13.2315 13.2831 13.2831 13.5892 13.5892 13.6336 13.6336 14.0282 14.0282 14.1444 14.1444 15.3865 15.3865 16.5386 16.5386 17.7212 17.7212 18.0846 18.0846 19.1945 19.1945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2095 PWs) bands (ev): 2.7435 2.7435 6.4942 6.4942 8.6763 8.6763 9.3500 9.3500 9.4581 9.4581 9.9875 9.9875 10.8571 10.8571 10.9589 10.9589 11.1639 11.1639 11.2593 11.2593 11.5480 11.5480 11.6138 11.6138 12.6085 12.6085 12.6446 12.6446 12.7897 12.7897 13.1043 13.1043 13.2946 13.2946 13.3904 13.3904 13.4030 13.4030 13.6446 13.6446 13.9914 13.9914 14.2211 14.2211 14.4880 14.4880 14.6641 14.6641 14.8138 14.8138 17.6924 17.6924 17.7644 17.7644 17.9543 17.9543 19.2520 19.2520 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1551 ( 2099 PWs) bands (ev): 2.9756 2.9756 5.8776 5.8776 8.5158 8.5158 9.4741 9.4741 9.9781 9.9781 10.0207 10.0207 10.6672 10.6672 10.6927 10.6927 11.2500 11.2500 11.4431 11.4431 11.5668 11.5668 11.7572 11.7572 12.5395 12.5395 12.6816 12.6816 12.7961 12.7961 13.0548 13.0548 13.2606 13.2606 13.3378 13.3378 13.4580 13.4580 13.7167 13.7167 13.7705 13.7705 14.0356 14.0356 14.7573 14.7573 14.9244 14.9244 15.2357 15.2357 16.6087 16.6087 17.4727 17.4727 19.0878 19.0878 19.1468 19.1468 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 0.3612 0.3612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3101 ( 2106 PWs) bands (ev): 3.6518 3.6518 4.6959 4.6959 8.7958 8.7958 9.2599 9.2599 10.0737 10.0737 10.3143 10.3143 10.5299 10.5299 10.5770 10.5770 11.4420 11.4420 11.5917 11.5917 11.6064 11.6064 11.7140 11.7140 12.6824 12.6824 12.7327 12.7327 12.9186 12.9186 13.0380 13.0380 13.1122 13.1122 13.2109 13.2109 13.4795 13.4795 13.5306 13.5306 13.6085 13.6085 13.7774 13.7774 15.2636 15.2636 15.3900 15.3900 15.8056 15.8056 15.9107 15.9107 17.5605 17.5605 19.0313 19.0313 19.5652 19.5652 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 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 2100 PWs) bands (ev): 3.7353 3.7353 6.2146 6.2146 8.3087 8.3087 9.3182 9.3182 9.4293 9.4293 10.2324 10.2324 10.6574 10.6574 11.2208 11.2208 11.2869 11.2869 11.4682 11.4682 11.5641 11.5641 11.9174 11.9174 12.2337 12.2337 12.4594 12.4594 12.6767 12.6767 12.8072 12.8072 13.0455 13.0455 13.2739 13.2739 13.3394 13.3394 13.3850 13.3850 13.5996 13.5996 13.8073 13.8073 13.8336 13.8336 14.2629 14.2629 14.6883 14.6883 16.6840 16.6840 16.8824 16.8824 17.7064 17.7064 19.1256 19.1256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1551 ( 2097 PWs) bands (ev): 3.9518 3.9518 6.0966 6.0966 8.0118 8.0118 8.8095 8.8095 9.9427 9.9427 10.2450 10.2450 10.6071 10.6071 10.8827 10.8827 11.3674 11.3674 11.5518 11.5518 11.6976 11.6976 12.0744 12.0744 12.1517 12.1517 12.4548 12.4548 12.6386 12.6386 12.7618 12.7618 12.9237 12.9237 13.2971 13.2971 13.3348 13.3348 13.4550 13.4550 13.5506 13.5506 13.7646 13.7646 14.0316 14.0316 14.3904 14.3904 14.8032 14.8032 16.1784 16.1784 17.0962 17.0962 18.4877 18.4877 19.2533 19.2533 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3101 ( 2089 PWs) bands (ev): 4.5692 4.5692 5.4421 5.4421 7.9701 7.9701 8.4802 8.4802 9.8612 9.8612 10.2657 10.2657 10.6452 10.6452 10.6996 10.6996 11.4522 11.4522 11.6292 11.6292 11.7736 11.7736 11.8205 11.8205 12.4205 12.4205 12.4556 12.4556 12.7068 12.7068 12.7678 12.7678 12.8917 12.8917 13.1450 13.1450 13.3002 13.3002 13.3805 13.3805 13.5719 13.5719 13.6406 13.6406 14.2883 14.2883 14.5578 14.5578 15.0040 15.0040 15.6353 15.6353 18.1319 18.1319 19.3722 19.3722 19.7707 19.7707 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2086 PWs) bands (ev): 4.7414 4.7414 5.4552 5.4552 7.8204 7.8204 9.7223 9.7223 9.8818 9.8818 10.1560 10.1560 10.3263 10.3263 11.3011 11.3011 11.3676 11.3676 11.4173 11.4173 11.7501 11.7501 12.1430 12.1430 12.2841 12.2841 12.3352 12.3352 12.4235 12.4235 12.6228 12.6228 12.8778 12.8778 13.0705 13.0705 13.2104 13.2104 13.3332 13.3332 13.5129 13.5129 13.5726 13.5726 13.6877 13.6877 14.3135 14.3135 14.5751 14.5751 16.2026 16.2026 16.4758 16.4758 17.6473 17.6473 19.0258 19.0258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1551 ( 2097 PWs) bands (ev): 4.9236 4.9236 5.5997 5.5997 7.6735 7.6735 8.9884 8.9884 9.4247 9.4247 10.5200 10.5200 10.6114 10.6114 10.9668 10.9668 11.3853 11.3853 11.5183 11.5183 11.9478 11.9478 12.1409 12.1409 12.1928 12.1928 12.3072 12.3072 12.4371 12.4371 12.5520 12.5520 12.8557 12.8557 13.1928 13.1928 13.2545 13.2545 13.3037 13.3037 13.5447 13.5447 13.5737 13.5737 13.8434 13.8434 14.1994 14.1994 14.5682 14.5682 16.2816 16.2816 17.0154 17.0154 17.9945 17.9945 19.1731 19.1731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3101 ( 2101 PWs) bands (ev): 5.3988 5.3988 5.7782 5.7782 7.3884 7.3884 7.9166 7.9166 9.5859 9.5859 10.1677 10.1677 10.7751 10.7751 10.8215 10.8215 11.5018 11.5018 11.5904 11.5904 11.8802 11.8802 11.9593 11.9593 12.2647 12.2647 12.3205 12.3205 12.5349 12.5349 12.5522 12.5522 13.0607 13.0607 13.1471 13.1471 13.1990 13.1990 13.3633 13.3633 13.5464 13.5464 13.5916 13.5916 13.9550 13.9550 14.0099 14.0099 14.9210 14.9210 15.5813 15.5813 18.5884 18.5884 19.3457 19.3457 19.9752 19.9752 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 0.4208 0.4208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2094 PWs) bands (ev): 4.7787 4.7787 5.7557 5.7557 7.7499 7.7499 9.2198 9.2198 9.8126 9.8126 10.0099 10.0099 10.5498 10.5498 10.8826 10.8826 11.5400 11.5400 11.6407 11.6407 11.9276 11.9276 11.9948 11.9948 12.2819 12.2819 12.4639 12.4639 12.6180 12.6180 12.7213 12.7213 12.7818 12.7818 13.0407 13.0407 13.0947 13.0947 13.2354 13.2354 13.4449 13.4449 13.5272 13.5272 13.6562 13.6562 14.3059 14.3059 15.0237 15.0237 15.9707 15.9707 16.4834 16.4834 16.6705 16.6705 19.4344 19.4344 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1551 ( 2093 PWs) bands (ev): 4.9651 4.9651 5.8532 5.8532 7.9270 7.9270 8.5581 8.5581 9.3005 9.3005 10.1539 10.1539 10.7003 10.7003 10.7139 10.7139 11.5463 11.5463 11.6453 11.6453 11.9485 11.9485 12.0069 12.0069 12.3108 12.3108 12.3670 12.3670 12.5288 12.5288 12.6871 12.6871 12.8306 12.8306 13.1213 13.1213 13.2015 13.2015 13.3810 13.3810 13.4553 13.4553 13.5477 13.5477 13.7066 13.7066 14.2223 14.2223 14.8764 14.8764 15.3617 15.3617 17.2122 17.2122 17.9154 17.9154 20.2334 20.2334 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 0.9507 0.9507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3101 ( 2090 PWs) bands (ev): 5.4538 5.4538 5.8947 5.8947 7.9283 7.9283 8.1121 8.1121 8.8544 8.8544 9.5083 9.5083 10.7904 10.7904 10.8145 10.8145 11.5650 11.5650 11.6419 11.6419 11.8916 11.8916 11.9540 11.9540 12.2700 12.2700 12.3402 12.3402 12.5287 12.5287 12.6411 12.6411 13.0471 13.0471 13.2473 13.2473 13.2852 13.2852 13.4195 13.4195 13.4844 13.4844 13.5608 13.5608 13.8687 13.8687 14.0741 14.0741 14.7291 14.7291 14.9025 14.9025 19.0348 19.0348 19.9370 19.9370 21.3273 21.3273 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 0.7397 0.7397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1551 ( 2104 PWs) bands (ev): 2.4527 2.4527 5.5839 5.5839 8.8045 8.8045 9.7741 9.7741 9.8133 9.8133 10.0829 10.0829 10.5562 10.5562 10.8000 10.8000 11.3103 11.3103 11.3693 11.3693 11.4748 11.4748 11.5456 11.5456 12.7774 12.7774 12.8412 12.8412 12.9019 12.9019 13.3010 13.3010 13.3989 13.3989 13.4514 13.4514 13.4712 13.4712 13.7356 13.7356 14.0203 14.0203 14.1190 14.1190 15.3598 15.3598 15.7428 15.7428 16.2312 16.2312 17.2660 17.2660 17.9115 17.9115 18.5859 18.5859 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 0.0000 0.0000 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 0.1650-0.3101 ( 2101 PWs) bands (ev): 3.1508 3.1508 4.2489 4.2489 9.3270 9.3270 9.7646 9.7646 9.9383 9.9383 10.2010 10.2010 10.3344 10.3344 10.6677 10.6677 11.4900 11.4900 11.5003 11.5003 11.5415 11.5415 11.5616 11.5616 12.8881 12.8881 13.0118 13.0118 13.1235 13.1235 13.2665 13.2665 13.2842 13.2842 13.3803 13.3803 13.5351 13.5351 13.5948 13.5948 13.7215 13.7215 13.8211 13.8211 16.0801 16.0801 16.4463 16.4463 16.8286 16.8286 17.0355 17.0355 17.6887 17.6887 18.0384 18.0384 18.5465 18.5465 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 0.0000 0.0000 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 0.3299-0.1551 ( 2093 PWs) bands (ev): 3.2293 3.2293 5.9780 5.9780 8.2469 8.2469 9.2094 9.2094 10.1698 10.1698 10.2408 10.2408 10.5644 10.5644 10.8242 10.8242 11.1894 11.1894 11.5207 11.5207 11.5601 11.5601 11.8577 11.8577 12.4705 12.4705 12.6199 12.6199 12.7499 12.7499 12.8844 12.8844 13.1044 13.1044 13.3726 13.3726 13.4001 13.4001 13.6113 13.6113 13.8322 13.8322 13.9402 13.9402 14.3481 14.3481 14.9449 14.9449 14.9780 14.9780 16.5068 16.5068 17.9162 17.9162 18.1009 18.1009 18.7257 18.7257 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 0.1116 0.1116 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3101 ( 2107 PWs) bands (ev): 3.8928 3.8928 4.9030 4.9030 8.4492 8.4492 8.9566 8.9566 10.2857 10.2857 10.4500 10.4500 10.5046 10.5046 10.6128 10.6128 11.4024 11.4024 11.6107 11.6107 11.6586 11.6586 11.7606 11.7606 12.5789 12.5789 12.7318 12.7318 12.7929 12.7929 12.8909 12.8909 12.9470 12.9470 13.2351 13.2351 13.4008 13.4008 13.5800 13.5800 13.6136 13.6136 13.6790 13.6790 14.6732 14.6732 14.9901 14.9901 15.7932 15.7932 16.8833 16.8833 17.3240 17.3240 18.0112 18.0112 18.7649 18.7649 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 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1551 ( 2095 PWs) bands (ev): 4.3760 4.3760 5.8278 5.8278 7.5920 7.5920 8.8988 8.8988 10.0926 10.0926 10.6902 10.6902 10.7286 10.7286 11.0361 11.0361 11.0850 11.0850 11.4709 11.4709 11.8484 11.8484 12.0346 12.0346 12.2041 12.2041 12.3424 12.3424 12.5008 12.5008 12.5727 12.5727 12.8665 12.8665 13.2397 13.2397 13.3245 13.3245 13.4316 13.4316 13.4940 13.4940 13.6588 13.6588 13.9880 13.9880 14.2933 14.2933 14.5513 14.5513 16.7061 16.7061 17.6289 17.6289 17.8558 17.8558 18.2170 18.2170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3101 ( 2103 PWs) bands (ev): 4.9453 4.9453 5.6420 5.6420 7.3776 7.3776 8.0106 8.0106 10.2046 10.2046 10.6550 10.6550 10.7266 10.7266 10.8277 10.8277 11.3354 11.3354 11.6154 11.6154 11.7211 11.7211 11.8607 11.8607 12.3844 12.3844 12.4319 12.4319 12.4959 12.4959 12.6048 12.6048 12.9426 12.9426 13.1733 13.1733 13.2315 13.2315 13.2831 13.2831 13.5892 13.5892 13.6336 13.6336 14.0282 14.0282 14.1444 14.1444 15.3865 15.3865 16.5386 16.5386 17.7212 17.7212 18.0846 18.0846 19.1945 19.1945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1551 ( 2097 PWs) bands (ev): 3.9518 3.9518 6.0966 6.0966 8.0118 8.0118 8.8095 8.8095 9.9427 9.9427 10.2450 10.2450 10.6071 10.6071 10.8827 10.8827 11.3674 11.3674 11.5518 11.5518 11.6976 11.6976 12.0744 12.0744 12.1517 12.1517 12.4548 12.4548 12.6386 12.6386 12.7618 12.7618 12.9237 12.9237 13.2971 13.2971 13.3348 13.3348 13.4550 13.4550 13.5506 13.5506 13.7646 13.7646 14.0316 14.0316 14.3904 14.3904 14.8032 14.8032 16.1784 16.1784 17.0961 17.0961 18.4877 18.4877 19.2534 19.2534 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.3101 ( 2089 PWs) bands (ev): 4.5692 4.5692 5.4421 5.4421 7.9701 7.9701 8.4802 8.4802 9.8612 9.8612 10.2657 10.2657 10.6452 10.6452 10.6996 10.6996 11.4522 11.4522 11.6292 11.6292 11.7736 11.7736 11.8205 11.8205 12.4205 12.4205 12.4556 12.4556 12.7068 12.7068 12.7678 12.7678 12.8917 12.8917 13.1450 13.1450 13.3002 13.3002 13.3805 13.3805 13.5719 13.5719 13.6406 13.6406 14.2883 14.2883 14.5578 14.5578 15.0040 15.0040 15.6353 15.6353 18.1319 18.1319 19.3721 19.3721 19.7708 19.7708 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.9167 ev ! total energy = -425.29859273 Ry Harris-Foulkes estimate = -425.29859273 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -55.18594053 Ry hartree contribution = 95.90467553 Ry xc contribution = -180.07896005 Ry ewald contribution = -285.93808142 Ry smearing contrib. (-TS) = -0.00028626 Ry convergence has been achieved in 13 iterations Writing output data file SiNi2.save init_run : 1.20s CPU 1.26s WALL ( 1 calls) electrons : 40.39s CPU 41.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.02s CPU 1.05s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 33.02s CPU 33.79s WALL ( 14 calls) sum_band : 6.38s CPU 6.48s WALL ( 14 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.02s CPU 0.02s WALL ( 14 calls) newd : 0.96s CPU 0.98s WALL ( 14 calls) mix_rho : 0.01s CPU 0.02s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 928 calls) cegterg : 31.44s CPU 31.97s WALL ( 448 calls) Called by sum_band: sum_band:bec : 2.92s CPU 2.85s WALL ( 448 calls) addusdens : 0.28s CPU 0.28s WALL ( 14 calls) Called by *egterg: h_psi : 18.18s CPU 18.44s WALL ( 1531 calls) s_psi : 2.04s CPU 2.30s WALL ( 1531 calls) g_psi : 0.05s CPU 0.03s WALL ( 1051 calls) cdiaghg : 9.65s CPU 9.66s WALL ( 1467 calls) cegterg:over : 1.04s CPU 0.93s WALL ( 1051 calls) cegterg:upda : 0.46s CPU 0.61s WALL ( 1051 calls) cegterg:last : 0.29s CPU 0.26s WALL ( 449 calls) cdiaghg:chol : 0.49s CPU 0.56s WALL ( 1467 calls) cdiaghg:inve : 0.31s CPU 0.35s WALL ( 1467 calls) cdiaghg:para : 0.54s CPU 0.61s WALL ( 2934 calls) Called by h_psi: h_psi:vloc : 13.14s CPU 13.44s WALL ( 1531 calls) h_psi:vnl : 5.00s CPU 4.95s WALL ( 1531 calls) add_vuspsi : 3.03s CPU 2.83s WALL ( 1531 calls) General routines calbec : 2.62s CPU 2.76s WALL ( 1979 calls) fft : 0.06s CPU 0.06s WALL ( 428 calls) ffts : 0.01s CPU 0.01s WALL ( 112 calls) fftw : 14.50s CPU 14.88s WALL ( 332704 calls) interpolate : 0.02s CPU 0.03s WALL ( 112 calls) Parallel routines fft_scatter : 7.22s CPU 7.60s WALL ( 333244 calls) PWSCF : 44.36s CPU 47.04s WALL This run was terminated on: 20:55:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=