Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:28:57 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Zn.rel-pbe-dn-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 31 20 5 1067 555 83 Max 32 21 6 1072 573 90 Sum 1135 745 211 38517 20261 3161 bravais-lattice index = 14 lattice parameter (alat) = 7.7008 a.u. unit-cell volume = 496.3715 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 7.700822 celldm(2)= 1.000000 celldm(3)= 1.255061 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 1.255061 ) 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 0.796774 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops., with inversion, found 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 0.1593548), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3187096), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1593548), wk = 0.0244898 k( 6) = ( 0.0000000 0.1649572 0.3187096), wk = 0.0244898 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1593548), wk = 0.0244898 k( 9) = ( 0.0000000 0.3299144 0.3187096), wk = 0.0244898 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1593548), wk = 0.0244898 k( 12) = ( 0.0000000 0.4948717 0.3187096), wk = 0.0244898 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1593548), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3187096), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1593548), wk = 0.0489796 k( 18) = ( 0.1428571 0.4123930 0.3187096), wk = 0.0489796 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1593548), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3187096), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1593548), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3187096), wk = 0.0489796 k( 25) = ( 0.0000000 0.1649572 -0.1593548), wk = 0.0244898 k( 26) = ( 0.0000000 0.1649572 -0.3187096), wk = 0.0244898 k( 27) = ( 0.0000000 0.3299144 -0.1593548), wk = 0.0244898 k( 28) = ( 0.0000000 0.3299144 -0.3187096), wk = 0.0244898 k( 29) = ( 0.0000000 0.4948717 -0.1593548), wk = 0.0244898 k( 30) = ( 0.0000000 0.4948717 -0.3187096), wk = 0.0244898 k( 31) = ( -0.1428571 0.4123930 -0.1593548), wk = 0.0489796 k( 32) = ( -0.1428571 0.4123930 -0.3187096), 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: 38517 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 20261 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 142, 62) NL pseudopotentials 0.22 Mb ( 71, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1069) G-vector shells 0.00 Mb ( 503) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 142, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 51.99466, renormalised to 52.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 37.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.3 secs total energy = -488.26346966 Ry Harris-Foulkes estimate = -489.74269111 Ry estimated scf accuracy < 1.72212889 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 4.4 total cpu time spent up to now is 14.2 secs total energy = -484.93705043 Ry Harris-Foulkes estimate = -493.80847939 Ry estimated scf accuracy < 46.01537060 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 3.7 total cpu time spent up to now is 19.4 secs total energy = -488.91118401 Ry Harris-Foulkes estimate = -490.26737383 Ry estimated scf accuracy < 7.47377186 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 2.4 total cpu time spent up to now is 23.0 secs total energy = -489.48432321 Ry Harris-Foulkes estimate = -489.51076621 Ry estimated scf accuracy < 0.15824499 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 2.4 total cpu time spent up to now is 26.2 secs total energy = -489.49299151 Ry Harris-Foulkes estimate = -489.50182322 Ry estimated scf accuracy < 0.04017306 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-05, avg # of iterations = 2.9 total cpu time spent up to now is 29.5 secs total energy = -489.49942660 Ry Harris-Foulkes estimate = -489.49992254 Ry estimated scf accuracy < 0.00340179 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-06, avg # of iterations = 4.9 total cpu time spent up to now is 34.8 secs total energy = -489.50004950 Ry Harris-Foulkes estimate = -489.50026703 Ry estimated scf accuracy < 0.00134446 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 1.6 total cpu time spent up to now is 37.7 secs total energy = -489.50028012 Ry Harris-Foulkes estimate = -489.50021968 Ry estimated scf accuracy < 0.00006370 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.2 total cpu time spent up to now is 42.3 secs total energy = -489.50033625 Ry Harris-Foulkes estimate = -489.50033398 Ry estimated scf accuracy < 0.00003954 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 45.0 secs total energy = -489.49950124 Ry Harris-Foulkes estimate = -489.50033637 Ry estimated scf accuracy < 0.00003960 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-08, avg # of iterations = 3.2 total cpu time spent up to now is 49.8 secs total energy = -489.49976343 Ry Harris-Foulkes estimate = -489.50000517 Ry estimated scf accuracy < 0.00011079 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-08, avg # of iterations = 2.8 total cpu time spent up to now is 54.0 secs total energy = -489.49982175 Ry Harris-Foulkes estimate = -489.49990604 Ry estimated scf accuracy < 0.00005160 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-08, avg # of iterations = 2.2 total cpu time spent up to now is 57.8 secs total energy = -489.49983941 Ry Harris-Foulkes estimate = -489.49987591 Ry estimated scf accuracy < 0.00001153 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 2.8 total cpu time spent up to now is 61.9 secs total energy = -489.49986990 Ry Harris-Foulkes estimate = -489.49986914 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-10, avg # of iterations = 3.1 total cpu time spent up to now is 66.4 secs total energy = -489.49987016 Ry Harris-Foulkes estimate = -489.49987016 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-11, avg # of iterations = 3.0 total cpu time spent up to now is 70.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2523 PWs) bands (ev): 0.3625 0.3625 5.5627 5.5627 6.4214 6.4214 6.5718 6.5718 6.6518 6.6518 7.0853 7.0853 7.1610 7.1610 8.9800 8.9800 10.9854 10.9854 11.0974 11.0974 11.1195 11.1195 11.2270 11.2270 12.5457 12.5457 12.5959 12.5959 12.6883 12.6883 13.1987 13.1987 13.3398 13.3398 13.3769 13.3769 13.7647 13.7647 13.7697 13.7697 14.5524 14.5524 14.6099 14.6099 14.6966 14.6966 16.4272 16.4272 16.7608 16.7608 16.7938 16.7938 16.8218 16.8218 16.8286 16.8286 17.6159 17.6159 18.4219 18.4219 19.1427 19.1427 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 0.0000 0.0000 0.0000 0.0000 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 0.1594 ( 2553 PWs) bands (ev): 0.5002 0.5002 4.8265 4.8265 6.4236 6.4236 6.5775 6.5775 6.8548 6.8548 7.1434 7.1434 7.1656 7.1656 9.5175 9.5175 10.7893 10.7893 10.9273 10.9273 11.1671 11.1671 11.2956 11.2956 12.4064 12.4064 12.6899 12.6899 12.6906 12.6906 13.2673 13.2673 13.3494 13.3494 13.4498 13.4498 13.9054 13.9054 13.9108 13.9108 14.6048 14.6048 14.6236 14.6236 15.0843 15.0843 16.3403 16.3403 16.6137 16.6137 16.7216 16.7216 16.8681 16.8681 16.9851 16.9851 16.9949 16.9949 18.7303 18.7303 19.2518 19.2526 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 0.0001 0.0001 0.0000 0.0000 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 0.3187 ( 2516 PWs) bands (ev): 0.7750 0.7750 3.9562 3.9562 6.4274 6.4274 6.5843 6.5843 6.9350 6.9350 7.1735 7.1735 7.2242 7.2242 10.5113 10.5113 10.6556 10.6556 10.7439 10.7439 11.1710 11.1710 11.3006 11.3006 11.6601 11.6601 12.7837 12.7837 12.7912 12.7912 13.4167 13.4167 13.4254 13.4254 13.5673 13.5673 14.1281 14.1281 14.1371 14.1371 14.6028 14.6028 14.6106 14.6106 15.9719 15.9719 16.1799 16.1799 16.3630 16.3630 16.5524 16.5524 17.0197 17.0197 17.1792 17.1792 17.2914 17.2914 18.6249 18.6249 18.8342 18.8342 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 0.9232 0.9232 0.0000 0.0000 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 ( 2544 PWs) bands (ev): 0.6115 0.6115 5.3605 5.3605 6.5136 6.5136 6.7148 6.7148 6.7374 6.7374 7.0984 7.0984 7.2255 7.2255 9.0724 9.0724 9.8955 9.8955 10.5443 10.5443 11.0922 11.0922 11.6197 11.6197 12.4623 12.4623 12.6024 12.6024 12.8732 12.8732 13.1187 13.1187 13.2207 13.2207 13.4202 13.4202 13.7696 13.7696 13.8273 13.8273 14.4078 14.4078 14.5039 14.5039 14.6480 14.6480 15.4597 15.4597 15.7381 15.7381 16.3687 16.3687 17.5852 17.5852 17.9799 17.9799 18.2951 18.2951 18.6114 18.6114 19.3084 19.3084 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1594 ( 2527 PWs) bands (ev): 0.7479 0.7479 4.8548 4.8548 6.4446 6.4446 6.6106 6.6106 6.8938 6.8938 7.1346 7.1346 7.2317 7.2317 9.4922 9.4922 9.9077 9.9077 10.4137 10.4137 11.1368 11.1368 11.6630 11.6630 12.2933 12.2933 12.6884 12.6884 12.7844 12.7844 13.1363 13.1363 13.2300 13.2300 13.5238 13.5238 13.7906 13.7906 14.1312 14.1312 14.4511 14.4511 14.5071 14.5071 15.0407 15.0407 15.5179 15.5179 15.6493 15.6493 16.2602 16.2602 16.6993 16.6993 17.8269 17.8269 18.1092 18.1092 18.9944 18.9944 19.2418 19.2418 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 0.0319 0.0319 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 0.3187 ( 2526 PWs) bands (ev): 1.0197 1.0197 4.1030 4.1030 6.4067 6.4067 6.6055 6.6055 6.9414 6.9414 7.1706 7.1706 7.2482 7.2482 9.7909 9.7909 10.2221 10.2221 10.3975 10.3975 11.3149 11.3149 11.5152 11.5152 11.6666 11.6666 12.8115 12.8115 12.8284 12.8284 13.2659 13.2659 13.3201 13.3201 13.5208 13.5208 13.9317 13.9317 14.2374 14.2374 14.4803 14.4803 14.5264 14.5264 15.3566 15.3566 15.6579 15.6579 15.9691 15.9691 16.2511 16.2511 16.9140 16.9140 17.4313 17.4313 17.6325 17.6325 18.5967 18.5967 19.3940 19.3940 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 0.0604 0.0604 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 ( 2532 PWs) bands (ev): 1.3370 1.3370 4.8656 4.8656 6.6341 6.6341 6.8065 6.8065 6.9181 6.9181 7.1218 7.1218 7.4975 7.4975 8.3243 8.3243 9.4774 9.4774 9.9771 9.9771 10.7151 10.7151 12.0440 12.0440 12.1479 12.1479 12.6873 12.6873 12.9752 12.9752 13.0909 13.0909 13.1273 13.1273 13.4985 13.4985 13.6849 13.6849 13.7567 13.7567 13.9505 13.9505 14.1296 14.1296 14.6355 14.6355 14.7618 14.7618 15.0578 15.0578 16.1023 16.1023 16.3943 16.3943 17.7595 17.7595 18.0480 18.0480 19.5924 19.5924 20.0866 20.0866 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 0.9997 0.9997 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 0.1594 ( 2531 PWs) bands (ev): 1.4691 1.4691 4.7087 4.7087 6.5500 6.5500 6.7476 6.7476 6.9470 6.9470 7.1351 7.1351 7.4492 7.4492 8.1505 8.1505 9.4754 9.4754 9.9060 9.9060 10.9936 10.9936 12.0042 12.0042 12.1429 12.1429 12.7478 12.7478 12.8725 12.8725 12.9331 12.9331 13.1044 13.1044 13.4213 13.4213 13.8255 13.8255 14.0311 14.0311 14.1603 14.1603 14.1939 14.1939 14.8481 14.8481 14.9536 14.9536 15.1743 15.1743 15.4138 15.4138 16.1226 16.1226 17.5376 17.5376 18.8072 18.8072 19.0915 19.0915 20.3933 20.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3187 ( 2534 PWs) bands (ev): 1.7301 1.7301 4.3568 4.3568 6.3494 6.3494 6.7296 6.7296 6.9568 6.9568 7.1691 7.1691 7.3261 7.3261 8.1589 8.1589 9.6035 9.6035 9.8979 9.8979 11.2023 11.2023 11.5586 11.5586 11.9674 11.9674 12.7455 12.7455 12.8695 12.8695 13.0373 13.0373 13.1909 13.1909 13.2965 13.2965 13.8898 13.8898 13.9650 13.9650 14.2642 14.2642 14.4360 14.4360 14.8254 14.8254 15.1211 15.1211 15.1735 15.1735 15.8896 15.8896 16.5684 16.5684 16.9039 16.9039 18.3383 18.3383 20.0086 20.0086 20.5604 20.5604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2550 PWs) bands (ev): 2.4210 2.4210 3.9561 3.9561 6.4861 6.4861 6.7796 6.7796 7.0078 7.0078 7.1180 7.1180 7.2096 7.2096 8.5343 8.5343 9.5064 9.5064 10.0257 10.0257 10.6045 10.6045 11.3921 11.3921 12.5229 12.5229 12.6766 12.6766 12.8093 12.8093 13.0546 13.0546 13.1138 13.1138 13.3069 13.3069 13.4818 13.4818 13.5358 13.5358 13.6866 13.6866 14.2341 14.2341 14.3843 14.3843 14.5957 14.5957 14.7338 14.7338 15.4841 15.4841 15.9337 15.9337 17.2152 17.2152 17.8347 17.8347 19.8796 19.8796 20.0061 20.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1594 ( 2525 PWs) bands (ev): 2.5425 2.5425 4.0003 4.0003 6.4134 6.4134 6.7967 6.7967 7.0105 7.0105 7.1592 7.1592 7.2225 7.2225 8.2207 8.2207 9.1474 9.1474 9.5461 9.5461 10.7385 10.7385 11.7698 11.7698 12.5464 12.5464 12.6652 12.6652 12.8406 12.8406 12.9538 12.9538 13.0655 13.0655 13.2000 13.2000 13.4894 13.4894 13.5343 13.5343 13.9740 13.9740 14.4068 14.4068 14.5508 14.5508 14.6733 14.6733 14.7287 14.7287 15.6481 15.6481 16.1052 16.1052 17.1585 17.1585 18.0026 18.0026 18.8566 18.8566 21.7069 21.7069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3187 ( 2532 PWs) bands (ev): 2.7759 2.7759 4.0661 4.0661 6.2054 6.2054 6.8129 6.8129 7.0029 7.0029 7.1874 7.1874 7.3299 7.3299 7.6997 7.6997 8.6164 8.6164 9.5289 9.5289 10.9009 10.9009 11.5120 11.5120 12.3980 12.3980 12.5411 12.5411 12.8470 12.8470 13.0103 13.0103 13.1089 13.1089 13.2312 13.2312 13.5817 13.5817 13.6506 13.6506 14.2627 14.2627 14.4993 14.4993 14.6100 14.6100 14.6745 14.6745 14.7848 14.7848 15.8331 15.8331 16.1047 16.1047 17.4614 17.4614 18.7856 18.7856 20.1056 20.1056 21.4493 21.4493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2536 PWs) bands (ev): 1.0993 1.0993 5.0486 5.0486 6.6052 6.6052 6.7922 6.7922 6.8964 6.8964 7.1008 7.1008 7.4748 7.4748 8.7559 8.7559 9.3584 9.3584 9.5352 9.5352 11.4826 11.4826 11.6190 11.6190 12.3595 12.3595 12.5666 12.5666 12.9931 12.9931 13.0117 13.0117 13.2559 13.2559 13.4666 13.4666 13.6961 13.6961 13.8833 13.8833 13.9868 13.9868 14.3488 14.3488 14.6236 14.6236 14.9549 14.9549 15.0688 15.0688 16.7347 16.7347 16.9445 16.9445 17.2286 17.2286 18.1228 18.1228 18.8464 18.8464 19.6846 19.6846 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1594 ( 2531 PWs) bands (ev): 1.2327 1.2327 4.8141 4.8141 6.5037 6.5037 6.7032 6.7032 6.9281 6.9281 7.1297 7.1297 7.3766 7.3766 8.7645 8.7645 9.0832 9.0832 10.2614 10.2614 11.4131 11.4131 11.5284 11.5284 12.0779 12.0779 12.7142 12.7142 12.8679 12.8679 13.0742 13.0742 13.1956 13.1956 13.4744 13.4744 13.8476 13.8476 13.9683 13.9683 14.0268 14.0268 14.3700 14.3700 14.6864 14.6864 15.0637 15.0637 15.3373 15.3373 16.0457 16.0457 16.6021 16.6021 17.6934 17.6934 17.9265 17.9265 19.2152 19.2152 20.0319 20.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3187 ( 2530 PWs) bands (ev): 1.4977 1.4977 4.3171 4.3171 6.3656 6.3656 6.6863 6.6863 6.9500 6.9500 7.1722 7.1722 7.2997 7.2997 8.8535 8.8535 9.1187 9.1187 10.5925 10.5925 11.2652 11.2652 11.4535 11.4535 11.7103 11.7103 12.7710 12.7710 12.8538 12.8538 13.1231 13.1231 13.2266 13.2266 13.4699 13.4699 13.7506 13.7506 14.0278 14.0278 14.3612 14.3612 14.4376 14.4376 14.7293 14.7293 15.2366 15.2366 15.5750 15.5750 15.8277 15.8277 16.9255 16.9255 17.5655 17.5655 17.8333 17.8333 19.4059 19.4059 19.9359 19.9359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2529 PWs) bands (ev): 2.0186 2.0186 4.4528 4.4528 6.6642 6.6642 6.8059 6.8059 6.9843 6.9843 7.1201 7.1201 7.3022 7.3022 7.9188 7.9188 9.2681 9.2681 9.9036 9.9036 11.1316 11.1316 11.6718 11.6718 12.3778 12.3778 12.5820 12.5820 12.8553 12.8553 13.0254 13.0254 13.0754 13.0754 13.4475 13.4475 13.5240 13.5240 13.6853 13.6853 13.9082 13.9082 14.0820 14.0820 14.4878 14.4878 14.5941 14.5941 14.7574 14.7574 15.9203 15.9203 16.3782 16.3782 16.9213 16.9213 17.7637 17.7637 19.0749 19.0749 20.1284 20.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1594 ( 2527 PWs) bands (ev): 2.1444 2.1444 4.4322 4.4322 6.5966 6.5966 6.8099 6.8099 6.9770 6.9770 7.1462 7.1462 7.3896 7.3896 7.7943 7.7943 8.6041 8.6041 10.1096 10.1096 11.0296 11.0296 11.7885 11.7885 12.1362 12.1362 12.7212 12.7212 12.8329 12.8329 12.9959 12.9959 13.1197 13.1197 13.3535 13.3535 13.4543 13.4543 13.8425 13.8425 13.9578 13.9578 14.3019 14.3019 14.5280 14.5280 14.7579 14.7579 14.9554 14.9554 15.3571 15.3571 16.4272 16.4272 17.2635 17.2635 18.6392 18.6392 19.5682 19.5682 20.0837 20.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3187 ( 2529 PWs) bands (ev): 2.3906 2.3906 4.3469 4.3469 6.4034 6.4034 6.7951 6.7951 6.9592 6.9592 7.1770 7.1770 7.4524 7.4524 7.6188 7.6188 8.4615 8.4615 9.7281 9.7281 10.9290 10.9290 11.7561 11.7561 11.8764 11.8764 12.6478 12.6478 12.8529 12.8529 13.0187 13.0187 13.1926 13.1926 13.3471 13.3471 13.5592 13.5592 13.8354 13.8354 14.1934 14.1934 14.4491 14.4491 14.5310 14.5310 14.7667 14.7667 14.9148 14.9148 15.4013 15.4013 17.0894 17.0894 17.8603 17.8603 19.4025 19.4025 19.8204 19.8204 20.9012 20.9012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2540 PWs) bands (ev): 2.9446 2.9446 3.6655 3.6655 6.4157 6.4157 6.7762 6.7762 7.0034 7.0034 7.0692 7.0692 7.1898 7.1898 7.8760 7.8760 9.7383 9.7383 10.1857 10.1857 10.8562 10.8562 11.2905 11.2905 12.3931 12.3931 12.5578 12.5578 12.7289 12.7289 12.9709 12.9709 13.1536 13.1536 13.3527 13.3527 13.5101 13.5101 13.5644 13.5644 13.7096 13.7096 14.2442 14.2442 14.3417 14.3417 14.4400 14.4400 14.8404 14.8404 15.3497 15.3497 16.1507 16.1507 16.8740 16.8740 17.5046 17.5046 18.9623 18.9623 21.4661 21.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1594 ( 2542 PWs) bands (ev): 3.0533 3.0533 3.7441 3.7441 6.3705 6.3705 6.7853 6.7853 6.9925 6.9925 7.0969 7.0969 7.2014 7.2014 7.9002 7.9002 9.2075 9.2075 9.3845 9.3845 10.8618 10.8618 11.8275 11.8275 12.1223 12.1223 12.6406 12.6406 12.8226 12.8226 12.9379 12.9379 13.1573 13.1573 13.2262 13.2262 13.4947 13.4947 13.6682 13.6682 13.8233 13.8233 14.2825 14.2825 14.4552 14.4552 14.5664 14.5664 14.7636 14.7636 15.5807 15.5807 16.4777 16.4777 17.1775 17.1775 17.8346 17.8346 19.7204 19.7204 20.8780 20.8780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3187 ( 2525 PWs) bands (ev): 3.2627 3.2627 3.8721 3.8721 6.2394 6.2394 6.8012 6.8012 6.9710 6.9710 7.1426 7.1426 7.2866 7.2866 7.9062 7.9062 8.3824 8.3824 8.8603 8.8603 10.6970 10.6970 11.8013 11.8013 12.0418 12.0418 12.6624 12.6624 12.7770 12.7770 13.0443 13.0443 13.1357 13.1357 13.2364 13.2364 13.5326 13.5326 13.8346 13.8346 14.0325 14.0325 14.3332 14.3332 14.5295 14.5295 14.6626 14.6626 14.7337 14.7337 15.3000 15.3000 17.0502 17.0502 18.4678 18.4678 19.4279 19.4279 19.9769 19.9769 22.0227 22.0227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2530 PWs) bands (ev): 2.9894 2.9894 3.9264 3.9264 6.4062 6.4062 6.7382 6.7382 6.8484 6.8484 7.0592 7.0592 7.1626 7.1626 7.3711 7.3711 9.8441 9.8441 10.2766 10.2766 11.3807 11.3807 11.4092 11.4092 12.0323 12.0323 12.1330 12.1330 12.7337 12.7337 13.0211 13.0211 13.1122 13.1122 13.3637 13.3637 13.6583 13.6583 13.7000 13.7000 13.7499 13.7499 14.1499 14.1499 14.2721 14.2721 14.4297 14.4297 14.8973 14.8973 15.4088 15.4088 16.2334 16.2334 16.2990 16.2990 18.0290 18.0290 19.6947 19.6947 19.9020 19.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1907 0.1907 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1594 ( 2528 PWs) bands (ev): 3.0970 3.0970 3.9877 3.9877 6.4934 6.4934 6.7113 6.7113 6.8430 6.8430 7.0604 7.0604 7.1883 7.1883 7.3920 7.3920 9.0653 9.0653 9.8848 9.8848 10.8613 10.8613 11.6084 11.6084 12.0045 12.0045 12.5600 12.5600 12.7284 12.7284 13.0390 13.0390 13.1385 13.1385 13.3275 13.3275 13.5913 13.5913 13.6548 13.6548 13.8330 13.8330 14.3168 14.3168 14.3541 14.3541 14.5236 14.5236 14.8640 14.8640 15.1676 15.1676 16.7546 16.7546 17.4497 17.4497 18.8105 18.8105 19.8261 19.8261 20.0101 20.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3187 ( 2524 PWs) bands (ev): 3.3027 3.3027 4.0817 4.0817 6.5639 6.5639 6.6471 6.6471 6.8715 6.8715 7.0663 7.0663 7.2999 7.2999 7.4360 7.4360 8.3707 8.3707 9.1950 9.1950 10.0560 10.0560 11.8664 11.8664 12.0025 12.0025 12.6508 12.6508 12.7381 12.7381 13.0709 13.0709 13.1852 13.1852 13.2790 13.2790 13.6422 13.6422 13.6887 13.6887 13.9819 13.9819 14.4152 14.4152 14.4821 14.4821 14.6186 14.6186 14.7826 14.7826 14.9829 14.9829 18.4636 18.4636 19.2054 19.2054 19.6041 19.6041 20.3410 20.3410 21.2518 21.2518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1594 ( 2527 PWs) bands (ev): 0.7478 0.7478 4.8611 4.8611 6.4329 6.4329 6.6041 6.6041 6.8944 6.8944 7.1376 7.1376 7.2303 7.2303 9.3037 9.3037 10.1865 10.1865 10.5715 10.5715 11.1243 11.1243 11.4460 11.4460 12.2203 12.2203 12.7112 12.7112 12.7842 12.7842 13.2029 13.2029 13.4444 13.4444 13.5087 13.5087 13.5695 13.5695 13.9916 13.9916 14.4914 14.4914 14.5288 14.5288 14.8160 14.8160 15.2981 15.2981 16.0130 16.0130 16.1929 16.1929 17.6653 17.6653 17.8501 17.8501 17.9592 17.9592 18.5102 18.5102 18.6828 18.6828 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 0.8222 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3187 ( 2526 PWs) bands (ev): 1.0196 1.0196 4.1046 4.1046 6.4040 6.4040 6.6032 6.6032 6.9410 6.9410 7.1727 7.1727 7.2463 7.2463 9.5882 9.5882 10.4251 10.4251 10.8057 10.8057 10.9652 10.9652 11.4337 11.4337 11.6744 11.6744 12.8023 12.8023 12.8237 12.8237 13.1953 13.1953 13.4343 13.4343 13.7373 13.7373 13.8709 13.8709 14.0156 14.0156 14.4858 14.4858 14.5344 14.5344 14.9520 14.9520 15.9247 15.9247 16.1216 16.1216 16.2432 16.2432 17.0787 17.0787 17.3754 17.3754 18.1453 18.1453 18.4667 18.4667 18.5576 18.5576 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 0.9989 0.9989 0.1033 0.1033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1594 ( 2531 PWs) bands (ev): 1.4681 1.4681 4.7389 4.7389 6.4922 6.4922 6.7426 6.7426 6.9224 6.9224 7.1515 7.1515 7.3716 7.3716 8.0928 8.0928 9.9604 9.9604 10.2683 10.2683 10.5606 10.5606 11.7585 11.7585 11.9592 11.9592 12.7426 12.7426 12.8553 12.8553 13.1713 13.1713 13.2674 13.2674 13.4443 13.4443 13.5862 13.5862 13.6743 13.6743 14.0125 14.0125 14.2293 14.2293 14.6281 14.6281 14.9030 14.9030 15.3385 15.3385 15.9481 15.9481 16.8427 16.8427 17.3069 17.3069 18.1443 18.1443 18.9930 18.9930 20.6327 20.6327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3187 ( 2534 PWs) bands (ev): 1.7292 1.7292 4.3714 4.3714 6.3173 6.3173 6.7265 6.7265 6.9495 6.9495 7.1864 7.1864 7.2885 7.2885 8.1042 8.1042 9.8813 9.8813 10.0599 10.0599 10.9297 10.9297 11.5175 11.5175 11.8854 11.8854 12.6620 12.6620 12.8971 12.8971 13.1677 13.1677 13.2439 13.2439 13.3942 13.3942 13.7136 13.7136 13.9321 13.9321 14.0506 14.0506 14.3318 14.3318 14.6573 14.6573 15.2329 15.2329 15.7927 15.7927 15.9072 15.9072 16.1427 16.1427 17.1139 17.1139 18.5551 18.5551 19.9691 19.9691 20.6034 20.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1594 ( 2525 PWs) bands (ev): 2.5383 2.5383 4.0210 4.0210 6.3765 6.3765 6.7854 6.7854 6.9930 6.9930 7.1293 7.1293 7.2106 7.2106 8.1796 8.1796 9.4700 9.4700 9.6920 9.6920 10.4981 10.4981 11.6637 11.6637 12.4557 12.4557 12.5047 12.5047 12.9308 12.9308 12.9978 12.9978 13.0414 13.0414 13.2342 13.2342 13.5502 13.5502 13.6040 13.6040 13.8880 13.8880 14.1783 14.1783 14.4852 14.4852 14.6518 14.6518 14.8284 14.8284 15.9163 15.9163 16.5461 16.5461 17.0799 17.0799 17.5479 17.5479 18.8302 18.8302 21.9223 21.9223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3187 ( 2532 PWs) bands (ev): 2.7718 2.7718 4.0846 4.0846 6.1707 6.1707 6.8059 6.8059 6.9927 6.9927 7.1738 7.1738 7.2634 7.2634 7.7716 7.7716 8.7374 8.7374 9.5499 9.5499 10.8251 10.8251 11.4997 11.4997 12.3729 12.3729 12.5090 12.5090 12.8702 12.8702 13.0108 13.0108 13.1131 13.1131 13.1925 13.1925 13.6133 13.6133 13.7284 13.7284 14.1245 14.1245 14.2810 14.2810 14.6370 14.6370 14.7550 14.7550 14.9953 14.9953 15.8479 15.8479 15.9837 15.9837 17.5957 17.5957 19.0172 19.0172 19.7257 19.7257 21.3923 21.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1594 ( 2527 PWs) bands (ev): 2.1429 2.1429 4.4506 4.4506 6.5645 6.5645 6.7921 6.7921 6.9637 6.9637 7.1449 7.1449 7.2897 7.2897 7.8590 7.8590 8.7467 8.7467 10.2882 10.2882 10.9610 10.9610 11.5332 11.5332 12.1334 12.1334 12.6671 12.6671 12.8286 12.8286 13.0421 13.0421 13.1571 13.1571 13.3437 13.3437 13.6030 13.6030 13.7117 13.7117 13.9178 13.9178 14.1813 14.1813 14.5221 14.5221 14.7349 14.7349 14.8718 14.8718 15.8140 15.8140 16.3810 16.3810 17.5221 17.5221 17.9999 17.9999 19.9429 19.9429 20.1560 20.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.3187 ( 2529 PWs) bands (ev): 2.3891 2.3891 4.3603 4.3603 6.3732 6.3732 6.7854 6.7854 6.9566 6.9566 7.1814 7.1814 7.3379 7.3379 7.7063 7.7063 8.5690 8.5690 9.7525 9.7525 10.8942 10.8942 11.6096 11.6096 11.9781 11.9781 12.5834 12.5834 12.8719 12.8719 13.0508 13.0508 13.2320 13.2320 13.2897 13.2897 13.6163 13.6163 13.8455 13.8455 14.0704 14.0704 14.3507 14.3507 14.5628 14.5628 14.8867 14.8867 14.9848 14.9848 15.3142 15.3142 17.0923 17.0923 17.9383 17.9383 19.3954 19.3954 20.0321 20.0321 20.6639 20.6639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.2138 ev ! total energy = -489.49987027 Ry Harris-Foulkes estimate = -489.49987027 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.02401219 Ry hartree contribution = 127.22162985 Ry xc contribution = -198.56153518 Ry ewald contribution = -312.13586085 Ry smearing contrib. (-TS) = -0.00009190 Ry convergence has been achieved in 16 iterations Writing output data file ZnNi3Sb2.save init_run : 1.58s CPU 1.68s WALL ( 1 calls) electrons : 64.92s CPU 66.07s WALL ( 1 calls) Called by init_run: wfcinit : 1.27s CPU 1.33s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 54.08s CPU 55.06s WALL ( 16 calls) sum_band : 9.34s CPU 9.43s WALL ( 16 calls) v_of_rho : 0.02s CPU 0.05s WALL ( 17 calls) v_h : 0.00s CPU 0.00s WALL ( 17 calls) v_xc : 0.02s CPU 0.04s WALL ( 17 calls) newd : 1.47s CPU 1.49s WALL ( 17 calls) mix_rho : 0.04s CPU 0.03s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.11s WALL ( 1056 calls) cegterg : 51.87s CPU 52.63s WALL ( 512 calls) Called by sum_band: sum_band:bec : 3.32s CPU 3.29s WALL ( 512 calls) addusdens : 0.68s CPU 0.67s WALL ( 16 calls) Called by *egterg: h_psi : 30.90s CPU 31.36s WALL ( 2034 calls) s_psi : 3.21s CPU 3.20s WALL ( 2034 calls) g_psi : 0.05s CPU 0.05s WALL ( 1490 calls) cdiaghg : 14.99s CPU 15.21s WALL ( 2002 calls) cegterg:over : 1.53s CPU 1.55s WALL ( 1490 calls) cegterg:upda : 0.95s CPU 1.02s WALL ( 1490 calls) cegterg:last : 0.38s CPU 0.38s WALL ( 514 calls) cdiaghg:chol : 0.94s CPU 0.89s WALL ( 2002 calls) cdiaghg:inve : 0.44s CPU 0.57s WALL ( 2002 calls) cdiaghg:para : 0.95s CPU 0.99s WALL ( 4004 calls) Called by h_psi: h_psi:vloc : 24.27s CPU 24.65s WALL ( 2034 calls) h_psi:vnl : 6.58s CPU 6.66s WALL ( 2034 calls) add_vuspsi : 3.82s CPU 3.84s WALL ( 2034 calls) General routines calbec : 3.59s CPU 3.65s WALL ( 2546 calls) fft : 0.10s CPU 0.10s WALL ( 511 calls) ffts : 0.03s CPU 0.02s WALL ( 132 calls) fftw : 26.57s CPU 27.07s WALL ( 434272 calls) interpolate : 0.06s CPU 0.04s WALL ( 132 calls) Parallel routines fft_scatter : 10.52s CPU 10.59s WALL ( 434915 calls) PWSCF : 1m10.34s CPU 1m13.75s WALL This run was terminated on: 20:30:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=