Program PWSCF v.5.1.1 starts on 31Jul2015 at 5:22: 6 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 13 3 537 340 51 Max 18 14 4 546 357 58 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 = 0.3000 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: /home/autes/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: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 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, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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 0.08 Mb ( 92, 58) NL pseudopotentials 0.12 Mb ( 46, 164) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 546) G-vector shells 0.00 Mb ( 264) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 92, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 0.16 Mb ( 1296, 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 39.6 secs per-process dynamical memory: 30.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 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 53.6 secs total energy = -422.79036274 Ry Harris-Foulkes estimate = -422.95891025 Ry estimated scf accuracy < 0.37088612 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.73E-04, avg # of iterations = 3.0 total cpu time spent up to now is 61.4 secs total energy = -422.87046600 Ry Harris-Foulkes estimate = -422.93643247 Ry estimated scf accuracy < 0.24100178 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 66.9 secs total energy = -422.89361221 Ry Harris-Foulkes estimate = -422.89934748 Ry estimated scf accuracy < 0.01329950 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-05, avg # of iterations = 3.4 total cpu time spent up to now is 75.6 secs total energy = -422.89678015 Ry Harris-Foulkes estimate = -422.90172406 Ry estimated scf accuracy < 0.03934918 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-05, avg # of iterations = 1.4 total cpu time spent up to now is 80.5 secs total energy = -422.89761887 Ry Harris-Foulkes estimate = -422.89895732 Ry estimated scf accuracy < 0.00372582 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.76E-06, avg # of iterations = 2.2 total cpu time spent up to now is 86.9 secs total energy = -422.89838858 Ry Harris-Foulkes estimate = -422.89863229 Ry estimated scf accuracy < 0.00109923 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 1.1 total cpu time spent up to now is 91.8 secs total energy = -422.89847399 Ry Harris-Foulkes estimate = -422.89853567 Ry estimated scf accuracy < 0.00060019 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 1.0 total cpu time spent up to now is 96.4 secs total energy = -422.89848345 Ry Harris-Foulkes estimate = -422.89851070 Ry estimated scf accuracy < 0.00022005 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-07, avg # of iterations = 1.0 total cpu time spent up to now is 101.0 secs total energy = -422.89849515 Ry Harris-Foulkes estimate = -422.89849669 Ry estimated scf accuracy < 0.00001106 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 3.8 total cpu time spent up to now is 109.8 secs total energy = -422.89850015 Ry Harris-Foulkes estimate = -422.89850024 Ry estimated scf accuracy < 0.00000066 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 2.1 total cpu time spent up to now is 115.2 secs total energy = -422.89850021 Ry Harris-Foulkes estimate = -422.89850023 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.8 total cpu time spent up to now is 121.2 secs total energy = -422.89850022 Ry Harris-Foulkes estimate = -422.89850023 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 1.0 total cpu time spent up to now is 125.8 secs total energy = -422.89850022 Ry Harris-Foulkes estimate = -422.89850023 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 1.9 total cpu time spent up to now is 131.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2125 PWs) bands (ev): 1.9426 1.9426 6.4114 6.4114 8.1225 8.1225 9.5746 9.5746 9.6121 9.6121 10.7412 10.7412 10.8245 10.8245 10.8597 10.8597 10.9633 10.9633 10.9833 10.9833 11.5326 11.5326 11.5533 11.5533 12.7536 12.7536 12.8602 12.8602 12.9919 12.9919 13.4404 13.4404 13.4426 13.4426 13.5029 13.5029 13.5479 13.5479 13.6081 13.6081 14.2606 14.2606 14.2988 14.2988 15.0038 15.0038 17.7348 17.7348 17.7407 17.7407 17.8035 17.8035 17.8537 17.8537 17.9302 17.9302 18.2523 18.2523 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): 2.1837 2.1837 5.4077 5.4077 8.9876 8.9876 9.6281 9.6281 9.6662 9.6662 10.4288 10.4288 10.4796 10.4796 10.8900 10.8900 11.2185 11.2185 11.2549 11.2549 11.5231 11.5231 11.5384 11.5384 12.9191 12.9191 12.9282 12.9282 13.0030 13.0030 13.4436 13.4436 13.4474 13.4474 13.4900 13.4900 13.5291 13.5291 13.6563 13.6563 14.1401 14.1401 14.1636 14.1636 15.4091 15.4091 17.8227 17.8227 17.9037 17.9037 17.9179 17.9179 17.9827 17.9827 17.9857 17.9857 18.0080 18.0080 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): 2.8916 2.8916 4.0128 4.0128 9.7915 9.7915 9.8293 9.8293 10.0392 10.0392 10.0657 10.0657 10.1084 10.1084 10.7129 10.7129 11.4229 11.4229 11.4480 11.4480 11.5001 11.5001 11.5139 11.5139 12.9599 12.9599 13.2711 13.2711 13.3234 13.3234 13.3655 13.3655 13.4388 13.4388 13.4727 13.4727 13.5107 13.5107 13.5410 13.5410 13.8062 13.8062 13.8241 13.8241 16.7073 16.7073 17.4084 17.4084 18.1300 18.1300 18.1567 18.1567 18.2623 18.2623 18.4604 18.4604 18.5066 18.5066 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): 2.2136 2.2136 6.4649 6.4649 8.3128 8.3128 9.5200 9.5200 9.7375 9.7375 10.1598 10.1598 10.8790 10.8790 10.9297 10.9297 11.0472 11.0472 11.2700 11.2700 11.3366 11.3366 11.5487 11.5487 12.7039 12.7039 12.8262 12.8262 12.9036 12.9036 13.3013 13.3013 13.4222 13.4222 13.4346 13.4346 13.4733 13.4733 13.6792 13.6792 14.1673 14.1673 14.2496 14.2496 14.9176 14.9176 15.5890 15.5890 16.0097 16.0097 17.7389 17.7389 18.1175 18.1175 18.5893 18.5893 18.9640 18.9640 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 0.4614 0.4614 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): 2.4518 2.4518 5.5830 5.5830 8.8035 8.8035 9.7734 9.7734 9.8125 9.8125 10.0821 10.0821 10.5555 10.5555 10.7991 10.7991 11.3095 11.3095 11.3685 11.3685 11.4741 11.4741 11.5446 11.5446 12.7762 12.7762 12.8399 12.8399 12.9006 12.9006 13.2999 13.2999 13.3977 13.3977 13.4501 13.4501 13.4699 13.4699 13.7345 13.7345 14.0191 14.0191 14.1179 14.1179 15.3585 15.3585 15.7418 15.7418 16.2303 16.2303 17.2636 17.2636 17.9098 17.9098 18.5840 18.5840 18.9572 18.9572 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): 3.1500 3.1500 4.2481 4.2481 9.3260 9.3260 9.7637 9.7637 9.9375 9.9375 10.2002 10.2002 10.3335 10.3335 10.6667 10.6667 11.4891 11.4891 11.4995 11.4995 11.5404 11.5404 11.5607 11.5607 12.8869 12.8869 13.0105 13.0105 13.1224 13.1224 13.2654 13.2654 13.2829 13.2829 13.3790 13.3790 13.5339 13.5339 13.5935 13.5935 13.7203 13.7203 13.8200 13.8200 16.0788 16.0788 16.4446 16.4446 16.8276 16.8276 17.0334 17.0334 17.6873 17.6873 18.0364 18.0364 18.5450 18.5450 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): 2.9998 2.9998 6.4410 6.4410 8.7239 8.7239 8.8424 8.8424 9.8223 9.8223 10.1406 10.1406 10.7732 10.7732 11.1190 11.1190 11.1408 11.1408 11.2632 11.2632 11.5375 11.5375 11.7198 11.7198 12.5254 12.5254 12.5754 12.5754 12.8097 12.8097 12.8975 12.8975 13.2457 13.2457 13.3258 13.3258 13.4037 13.4037 13.5749 13.5749 13.9703 13.9703 14.1106 14.1106 14.2059 14.2059 14.5296 14.5296 14.6952 14.6952 17.0147 17.0147 17.4935 17.4935 18.0918 18.0918 18.8118 18.8118 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): 3.2284 3.2284 5.9769 5.9769 8.2461 8.2461 9.2087 9.2087 10.1690 10.1690 10.2400 10.2400 10.5635 10.5635 10.8234 10.8234 11.1886 11.1886 11.5197 11.5197 11.5590 11.5590 11.8570 11.8570 12.4695 12.4695 12.6188 12.6188 12.7486 12.7486 12.8834 12.8834 13.1032 13.1032 13.3713 13.3713 13.3988 13.3988 13.6103 13.6103 13.8310 13.8310 13.9391 13.9391 14.3470 14.3470 14.9437 14.9437 14.9769 14.9769 16.5049 16.5049 17.9146 17.9146 18.0991 18.0991 18.7238 18.7238 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 0.1119 0.1119 0.0108 0.0108 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): 3.8919 3.8919 4.9021 4.9021 8.4483 8.4483 8.9557 8.9557 10.2849 10.2849 10.4489 10.4489 10.5038 10.5038 10.6118 10.6118 11.4019 11.4019 11.6096 11.6096 11.6575 11.6575 11.7600 11.7600 12.5777 12.5777 12.7305 12.7305 12.7918 12.7918 12.8898 12.8898 12.9458 12.9458 13.2339 13.2339 13.3996 13.3996 13.5787 13.5787 13.6124 13.6124 13.6777 13.6777 14.6720 14.6720 14.9887 14.9887 15.7920 15.7920 16.8819 16.8819 17.3221 17.3221 18.0094 18.0094 18.7635 18.7635 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 0.0046 0.0046 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): 4.1703 4.1703 5.7506 5.7506 7.8925 7.8925 9.5342 9.5342 10.1865 10.1865 10.4312 10.4312 10.7168 10.7168 10.8839 10.8839 11.2200 11.2200 11.5185 11.5185 11.5672 11.5672 12.0473 12.0473 12.2533 12.2533 12.3047 12.3047 12.5568 12.5568 12.6356 12.6356 12.9342 12.9342 13.2341 13.2341 13.2998 13.2998 13.4035 13.4035 13.5233 13.5233 13.7003 13.7003 13.8913 13.8913 14.2095 14.2095 14.3833 14.3833 16.2440 16.2440 16.8792 16.8792 18.0375 18.0375 18.7010 18.7010 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): 4.3750 4.3750 5.8265 5.8265 7.5915 7.5915 8.8981 8.8981 10.0919 10.0919 10.6893 10.6893 10.7277 10.7277 11.0354 11.0354 11.0841 11.0841 11.4697 11.4697 11.8475 11.8475 12.0337 12.0337 12.2031 12.2031 12.3413 12.3413 12.4996 12.4996 12.5715 12.5715 12.8653 12.8653 13.2385 13.2385 13.3236 13.3236 13.4305 13.4305 13.4927 13.4927 13.6574 13.6574 13.9868 13.9868 14.2920 14.2920 14.5501 14.5501 16.7044 16.7044 17.6272 17.6272 17.8541 17.8541 18.2160 18.2160 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): 4.9442 4.9442 5.6408 5.6408 7.3770 7.3770 8.0099 8.0099 10.2037 10.2037 10.6539 10.6539 10.7258 10.7258 10.8269 10.8269 11.3346 11.3346 11.6142 11.6142 11.7203 11.7203 11.8596 11.8596 12.3832 12.3832 12.4307 12.4307 12.4947 12.4947 12.6037 12.6037 12.9414 12.9414 13.1722 13.1722 13.2305 13.2305 13.2820 13.2820 13.5878 13.5878 13.6321 13.6321 14.0270 14.0270 14.1431 14.1431 15.3852 15.3852 16.5372 16.5372 17.7193 17.7193 18.0829 18.0829 19.1934 19.1934 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): 2.7427 2.7427 6.4930 6.4930 8.6754 8.6754 9.3496 9.3496 9.4573 9.4573 9.9867 9.9867 10.8562 10.8562 10.9580 10.9580 11.1633 11.1633 11.2586 11.2586 11.5470 11.5470 11.6130 11.6130 12.6073 12.6073 12.6436 12.6436 12.7884 12.7884 13.1033 13.1033 13.2932 13.2932 13.3892 13.3892 13.4017 13.4017 13.6438 13.6438 13.9902 13.9902 14.2201 14.2201 14.4870 14.4870 14.6631 14.6631 14.8125 14.8125 17.6898 17.6898 17.7624 17.7624 17.9522 17.9522 19.2505 19.2505 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): 2.9747 2.9747 5.8765 5.8765 8.5148 8.5148 9.4733 9.4733 9.9774 9.9774 10.0200 10.0200 10.6663 10.6663 10.6919 10.6919 11.2493 11.2493 11.4422 11.4422 11.5657 11.5657 11.7565 11.7565 12.5384 12.5384 12.6803 12.6803 12.7949 12.7949 13.0536 13.0536 13.2593 13.2593 13.3366 13.3366 13.4568 13.4568 13.7157 13.7157 13.7693 13.7693 14.0344 14.0344 14.7564 14.7564 14.9234 14.9234 15.2345 15.2345 16.6066 16.6066 17.4709 17.4709 19.0855 19.0855 19.1456 19.1456 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 0.3593 0.3593 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): 3.6510 3.6510 4.6950 4.6950 8.7948 8.7948 9.2590 9.2590 10.0730 10.0730 10.3136 10.3136 10.5289 10.5289 10.5760 10.5760 11.4414 11.4414 11.5906 11.5906 11.6053 11.6053 11.7134 11.7134 12.6813 12.6813 12.7314 12.7314 12.9174 12.9174 13.0367 13.0367 13.1110 13.1110 13.2096 13.2096 13.4784 13.4784 13.5294 13.5294 13.6072 13.6072 13.7762 13.7762 15.2626 15.2626 15.3888 15.3888 15.8044 15.8044 15.9091 15.9091 17.5587 17.5587 19.0291 19.0291 19.5639 19.5639 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): 3.7343 3.7343 6.2132 6.2132 8.3083 8.3083 9.3174 9.3174 9.4289 9.4289 10.2316 10.2316 10.6565 10.6565 11.2201 11.2201 11.2864 11.2864 11.4672 11.4672 11.5629 11.5629 11.9163 11.9163 12.2328 12.2328 12.4582 12.4582 12.6753 12.6753 12.8060 12.8060 13.0443 13.0443 13.2728 13.2728 13.3386 13.3386 13.3839 13.3839 13.5984 13.5984 13.8061 13.8061 13.8324 13.8324 14.2618 14.2618 14.6870 14.6870 16.6823 16.6823 16.8804 16.8804 17.7045 17.7045 19.1245 19.1245 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): 3.9508 3.9508 6.0952 6.0952 8.0113 8.0113 8.8089 8.8089 9.9421 9.9421 10.2443 10.2443 10.6061 10.6061 10.8819 10.8819 11.3667 11.3667 11.5507 11.5507 11.6965 11.6965 12.0735 12.0735 12.1507 12.1507 12.4536 12.4536 12.6374 12.6374 12.7607 12.7607 12.9225 12.9225 13.2960 13.2960 13.3337 13.3337 13.4539 13.4539 13.5494 13.5494 13.7633 13.7633 14.0305 14.0305 14.3892 14.3892 14.8020 14.8020 16.1767 16.1767 17.0945 17.0945 18.4859 18.4859 19.2522 19.2522 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): 4.5682 4.5682 5.4411 5.4411 7.9693 7.9693 8.4794 8.4794 9.8606 9.8606 10.2651 10.2651 10.6442 10.6442 10.6985 10.6985 11.4515 11.4515 11.6282 11.6282 11.7724 11.7724 11.8194 11.8194 12.4193 12.4193 12.4544 12.4544 12.7055 12.7055 12.7667 12.7667 12.8906 12.8906 13.1439 13.1439 13.2990 13.2990 13.3793 13.3793 13.5705 13.5705 13.6392 13.6392 14.2871 14.2871 14.5565 14.5565 15.0028 15.0028 15.6339 15.6339 18.1302 18.1302 19.3703 19.3703 19.7693 19.7693 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): 4.7402 4.7402 5.4540 5.4540 7.8198 7.8198 9.7219 9.7219 9.8812 9.8812 10.1551 10.1551 10.3252 10.3252 11.3005 11.3005 11.3669 11.3669 11.4166 11.4166 11.7486 11.7486 12.1418 12.1418 12.2832 12.2832 12.3340 12.3340 12.4224 12.4224 12.6215 12.6215 12.8767 12.8767 13.0697 13.0697 13.2093 13.2093 13.3321 13.3321 13.5117 13.5117 13.5712 13.5712 13.6865 13.6865 14.3124 14.3124 14.5738 14.5738 16.2009 16.2009 16.4741 16.4741 17.6454 17.6454 19.0248 19.0248 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): 4.9223 4.9223 5.5985 5.5985 7.6729 7.6729 8.9879 8.9879 9.4242 9.4242 10.5193 10.5193 10.6104 10.6104 10.9659 10.9659 11.3845 11.3845 11.5174 11.5174 11.9466 11.9466 12.1397 12.1397 12.1917 12.1917 12.3061 12.3061 12.4360 12.4360 12.5509 12.5509 12.8546 12.8546 13.1918 13.1918 13.2534 13.2534 13.3025 13.3025 13.5434 13.5434 13.5724 13.5724 13.8421 13.8421 14.1982 14.1982 14.5670 14.5670 16.2800 16.2800 17.0137 17.0137 17.9930 17.9930 19.1721 19.1721 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): 5.3975 5.3975 5.7769 5.7769 7.3879 7.3879 7.9160 7.9160 9.5854 9.5854 10.1673 10.1673 10.7740 10.7740 10.8203 10.8203 11.5010 11.5010 11.5895 11.5895 11.8789 11.8789 11.9580 11.9580 12.2635 12.2635 12.3193 12.3193 12.5338 12.5338 12.5510 12.5510 13.0597 13.0597 13.1461 13.1461 13.1977 13.1977 13.3622 13.3622 13.5449 13.5449 13.5901 13.5901 13.9539 13.9539 14.0088 14.0088 14.9198 14.9198 15.5799 15.5799 18.5866 18.5866 19.3439 19.3439 19.9742 19.9742 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 0.4212 0.4212 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): 4.7775 4.7775 5.7543 5.7543 7.7497 7.7497 9.2194 9.2194 9.8118 9.8118 10.0092 10.0092 10.5489 10.5489 10.8821 10.8821 11.5395 11.5395 11.6404 11.6404 11.9259 11.9259 11.9933 11.9933 12.2808 12.2808 12.4626 12.4626 12.6168 12.6168 12.7201 12.7201 12.7807 12.7807 13.0396 13.0396 13.0937 13.0937 13.2341 13.2341 13.4435 13.4435 13.5261 13.5261 13.6551 13.6551 14.3047 14.3047 15.0224 15.0224 15.9691 15.9691 16.4817 16.4817 16.6689 16.6689 19.4333 19.4333 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): 4.9639 4.9639 5.8518 5.8518 7.9267 7.9267 8.5576 8.5576 9.2998 9.2998 10.1536 10.1536 10.6993 10.6993 10.7128 10.7128 11.5457 11.5457 11.6448 11.6448 11.9469 11.9469 12.0055 12.0055 12.3098 12.3098 12.3658 12.3658 12.5277 12.5277 12.6859 12.6859 12.8295 12.8295 13.1202 13.1202 13.2004 13.2004 13.3797 13.3797 13.4540 13.4540 13.5465 13.5465 13.7055 13.7055 14.2211 14.2211 14.8751 14.8751 15.3602 15.3602 17.2107 17.2107 17.9138 17.9138 20.2322 20.2322 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 0.9510 0.9510 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): 5.4526 5.4526 5.8934 5.8934 7.9277 7.9277 8.1115 8.1115 8.8541 8.8541 9.5081 9.5081 10.7891 10.7891 10.8132 10.8132 11.5644 11.5644 11.6413 11.6413 11.8900 11.8900 11.9524 11.9524 12.2688 12.2688 12.3390 12.3390 12.5276 12.5276 12.6399 12.6399 13.0459 13.0459 13.2459 13.2459 13.2841 13.2841 13.4183 13.4183 13.4830 13.4830 13.5593 13.5593 13.8675 13.8675 14.0729 14.0729 14.7279 14.7279 14.9012 14.9012 19.0333 19.0333 19.9352 19.9352 21.3268 21.3268 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 0.7411 0.7411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1551 ( 2104 PWs) bands (ev): 2.4518 2.4518 5.5830 5.5830 8.8035 8.8035 9.7734 9.7734 9.8125 9.8125 10.0821 10.0821 10.5555 10.5555 10.7991 10.7991 11.3095 11.3095 11.3685 11.3685 11.4741 11.4741 11.5446 11.5446 12.7762 12.7762 12.8399 12.8399 12.9006 12.9006 13.2999 13.2999 13.3977 13.3977 13.4500 13.4500 13.4699 13.4699 13.7345 13.7345 14.0191 14.0191 14.1179 14.1179 15.3585 15.3585 15.7418 15.7418 16.2303 16.2303 17.2636 17.2636 17.9098 17.9098 18.5840 18.5840 18.9572 18.9572 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): 3.1500 3.1500 4.2481 4.2481 9.3260 9.3260 9.7637 9.7637 9.9375 9.9375 10.2002 10.2002 10.3335 10.3335 10.6667 10.6667 11.4891 11.4891 11.4995 11.4995 11.5404 11.5404 11.5607 11.5607 12.8869 12.8869 13.0105 13.0105 13.1224 13.1224 13.2654 13.2654 13.2829 13.2829 13.3790 13.3790 13.5339 13.5339 13.5935 13.5935 13.7203 13.7203 13.8200 13.8200 16.0788 16.0788 16.4446 16.4446 16.8276 16.8276 17.0334 17.0334 17.6873 17.6873 18.0364 18.0364 18.5450 18.5450 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): 3.2284 3.2284 5.9769 5.9769 8.2461 8.2461 9.2087 9.2087 10.1690 10.1690 10.2400 10.2400 10.5635 10.5635 10.8235 10.8235 11.1886 11.1886 11.5197 11.5197 11.5590 11.5590 11.8570 11.8570 12.4695 12.4695 12.6188 12.6188 12.7486 12.7486 12.8834 12.8834 13.1032 13.1032 13.3713 13.3713 13.3988 13.3988 13.6103 13.6103 13.8310 13.8310 13.9391 13.9391 14.3471 14.3471 14.9437 14.9437 14.9769 14.9769 16.5049 16.5049 17.9146 17.9146 18.0991 18.0991 18.7238 18.7238 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 0.1118 0.1118 0.0108 0.0108 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): 3.8919 3.8919 4.9021 4.9021 8.4483 8.4483 8.9557 8.9557 10.2849 10.2849 10.4489 10.4489 10.5038 10.5038 10.6118 10.6118 11.4019 11.4019 11.6096 11.6096 11.6575 11.6575 11.7600 11.7600 12.5777 12.5777 12.7304 12.7304 12.7918 12.7918 12.8898 12.8898 12.9458 12.9458 13.2339 13.2339 13.3996 13.3996 13.5787 13.5787 13.6124 13.6124 13.6777 13.6777 14.6720 14.6720 14.9887 14.9887 15.7920 15.7920 16.8819 16.8819 17.3221 17.3221 18.0094 18.0094 18.7635 18.7635 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 0.0046 0.0046 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): 4.3750 4.3750 5.8265 5.8265 7.5915 7.5915 8.8981 8.8981 10.0919 10.0919 10.6893 10.6893 10.7277 10.7277 11.0354 11.0354 11.0841 11.0841 11.4697 11.4697 11.8475 11.8475 12.0337 12.0337 12.2031 12.2031 12.3413 12.3413 12.4996 12.4996 12.5715 12.5715 12.8653 12.8653 13.2385 13.2385 13.3236 13.3236 13.4305 13.4305 13.4927 13.4927 13.6574 13.6574 13.9868 13.9868 14.2920 14.2920 14.5501 14.5501 16.7044 16.7044 17.6272 17.6272 17.8541 17.8541 18.2160 18.2160 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): 4.9442 4.9442 5.6408 5.6408 7.3770 7.3770 8.0099 8.0099 10.2037 10.2037 10.6539 10.6539 10.7258 10.7258 10.8269 10.8269 11.3346 11.3346 11.6142 11.6142 11.7203 11.7203 11.8596 11.8596 12.3832 12.3832 12.4307 12.4307 12.4947 12.4947 12.6037 12.6037 12.9414 12.9414 13.1722 13.1722 13.2305 13.2305 13.2821 13.2821 13.5878 13.5878 13.6321 13.6321 14.0270 14.0270 14.1431 14.1431 15.3852 15.3852 16.5372 16.5372 17.7193 17.7193 18.0829 18.0829 19.1934 19.1934 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): 3.9508 3.9508 6.0952 6.0952 8.0113 8.0113 8.8089 8.8089 9.9421 9.9421 10.2443 10.2443 10.6061 10.6061 10.8819 10.8819 11.3667 11.3667 11.5507 11.5507 11.6965 11.6965 12.0735 12.0735 12.1507 12.1507 12.4536 12.4536 12.6374 12.6374 12.7607 12.7607 12.9225 12.9225 13.2960 13.2960 13.3337 13.3337 13.4539 13.4539 13.5494 13.5494 13.7634 13.7634 14.0305 14.0305 14.3892 14.3892 14.8020 14.8020 16.1767 16.1767 17.0945 17.0945 18.4859 18.4859 19.2522 19.2522 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): 4.5682 4.5682 5.4411 5.4411 7.9693 7.9693 8.4794 8.4794 9.8606 9.8606 10.2651 10.2651 10.6442 10.6442 10.6985 10.6985 11.4515 11.4515 11.6282 11.6282 11.7724 11.7724 11.8194 11.8194 12.4193 12.4193 12.4543 12.4543 12.7055 12.7055 12.7667 12.7667 12.8906 12.8906 13.1439 13.1439 13.2991 13.2991 13.3793 13.3793 13.5705 13.5705 13.6392 13.6392 14.2871 14.2871 14.5565 14.5565 15.0028 15.0028 15.6339 15.6339 18.1302 18.1302 19.3703 19.3703 19.7693 19.7693 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 14.9155 ev ! total energy = -422.89850022 Ry Harris-Foulkes estimate = -422.89850022 Ry estimated scf accuracy < 3.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -55.24030337 Ry hartree contribution = 95.90176853 Ry xc contribution = -177.62159800 Ry ewald contribution = -285.93808142 Ry smearing contrib. (-TS) = -0.00028596 Ry convergence has been achieved in 14 iterations Writing output data file SiNi2.save init_run : 13.36s CPU 24.91s WALL ( 1 calls) electrons : 88.66s CPU 91.49s WALL ( 1 calls) Called by init_run: wfcinit : 2.70s CPU 3.38s WALL ( 1 calls) potinit : 0.33s CPU 1.57s WALL ( 1 calls) Called by electrons: c_bands : 75.29s CPU 76.17s WALL ( 15 calls) sum_band : 10.65s CPU 11.07s WALL ( 15 calls) v_of_rho : 0.15s CPU 0.92s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.14s CPU 0.55s WALL ( 15 calls) newd : 2.65s CPU 2.99s WALL ( 15 calls) mix_rho : 0.12s CPU 1.03s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.18s WALL ( 992 calls) cegterg : 72.14s CPU 72.83s WALL ( 480 calls) Called by sum_band: sum_band:bec : 2.21s CPU 2.36s WALL ( 480 calls) addusdens : 0.46s CPU 0.46s WALL ( 15 calls) Called by *egterg: h_psi : 32.93s CPU 34.29s WALL ( 1525 calls) s_psi : 6.56s CPU 6.59s WALL ( 1525 calls) g_psi : 0.04s CPU 0.05s WALL ( 1013 calls) cdiaghg : 20.01s CPU 19.90s WALL ( 1461 calls) cegterg:over : 6.45s CPU 6.15s WALL ( 1013 calls) cegterg:upda : 0.44s CPU 0.74s WALL ( 1013 calls) cegterg:last : 0.28s CPU 0.43s WALL ( 480 calls) Called by h_psi: h_psi:vloc : 20.24s CPU 21.06s WALL ( 1525 calls) h_psi:vnl : 12.66s CPU 13.16s WALL ( 1525 calls) add_vuspsi : 4.30s CPU 4.79s WALL ( 1525 calls) General routines calbec : 11.60s CPU 11.37s WALL ( 2005 calls) fft : 0.75s CPU 1.67s WALL ( 459 calls) ffts : 0.04s CPU 0.13s WALL ( 120 calls) fftw : 23.11s CPU 24.08s WALL ( 322848 calls) interpolate : 0.16s CPU 0.26s WALL ( 120 calls) Parallel routines fft_scatter : 18.64s CPU 19.49s WALL ( 323427 calls) PWSCF : 1m49.43s CPU 2m15.66s WALL This run was terminated on: 5:24:21 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=