Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:14:55 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 39 24 7 4999 2363 363 Max 40 25 8 5020 2410 374 Sum 1417 871 253 180165 86025 13243 bravais-lattice index = 14 lattice parameter (alat) = 7.3321 a.u. unit-cell volume = 1407.7015 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 7.332137 celldm(2)= 1.000000 celldm(3)= 4.123711 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 4.123711 ) 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 0.242500 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 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 PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Se 6.00 78.96000 Se( 1.00) Mg 10.00 24.30500 Mg( 1.00) Al 3.00 26.98150 Al( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0808333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0808333), wk = 0.0200000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0808333), wk = 0.0200000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0808333), wk = 0.0200000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0808333), wk = 0.0200000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0808333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0808333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0808333), wk = 0.0400000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0808333), wk = 0.0400000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0808333), wk = 0.0400000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0808333), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0808333), wk = 0.0400000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0808333), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0808333), wk = 0.0400000 k( 29) = ( 0.0000000 0.1154701 -0.0808333), wk = 0.0200000 k( 30) = ( 0.0000000 0.2309401 -0.0808333), wk = 0.0200000 k( 31) = ( 0.0000000 0.3464102 -0.0808333), wk = 0.0200000 k( 32) = ( 0.0000000 0.4618802 -0.0808333), wk = 0.0200000 k( 33) = ( -0.1000000 0.2886751 -0.0808333), wk = 0.0400000 k( 34) = ( -0.1000000 0.4041452 -0.0808333), wk = 0.0400000 k( 35) = ( -0.1000000 0.5196152 -0.0808333), wk = 0.0400000 k( 36) = ( -0.2000000 0.4618802 -0.0808333), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0200000 k( 7) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0200000 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0400000 k( 17) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0400000 k( 19) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0400000 k( 21) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 23) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0400000 k( 25) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000 k( 29) = ( 0.0000000 0.1000000 -0.3333333), wk = 0.0200000 k( 30) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0200000 k( 31) = ( 0.0000000 0.3000000 -0.3333333), wk = 0.0200000 k( 32) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0200000 k( 33) = ( -0.1000000 0.3000000 -0.3333333), wk = 0.0400000 k( 34) = ( -0.1000000 0.4000000 -0.3333333), wk = 0.0400000 k( 35) = ( -0.1000000 0.5000000 -0.3333333), wk = 0.0400000 k( 36) = ( -0.2000000 0.5000000 -0.3333333), wk = 0.0400000 Dense grid: 180165 G-vectors FFT dimensions: ( 45, 45, 192) Smooth grid: 86025 G-vectors FFT dimensions: ( 36, 36, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 626, 68) NL pseudopotentials 0.79 Mb ( 313, 166) Each V/rho on FFT grid 0.19 Mb ( 12150) Each G-vector array 0.04 Mb ( 4999) G-vector shells 0.02 Mb ( 2389) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.60 Mb ( 626, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.34 Mb ( 166, 2, 68) Arrays for rho mixing 1.48 Mb ( 12150, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 55.99325, renormalised to 56.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 56.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 2.3 total cpu time spent up to now is 22.9 secs total energy = -368.16474124 Ry Harris-Foulkes estimate = -368.35765772 Ry estimated scf accuracy < 0.32933278 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 4.8 total cpu time spent up to now is 34.4 secs total energy = -367.68439016 Ry Harris-Foulkes estimate = -368.42923170 Ry estimated scf accuracy < 2.94568621 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 5.9 total cpu time spent up to now is 46.8 secs total energy = -368.23060923 Ry Harris-Foulkes estimate = -368.36584665 Ry estimated scf accuracy < 0.64596487 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 3.8 total cpu time spent up to now is 55.8 secs total energy = -368.27440917 Ry Harris-Foulkes estimate = -368.28586238 Ry estimated scf accuracy < 0.05970859 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.5 total cpu time spent up to now is 64.0 secs total energy = -368.27175231 Ry Harris-Foulkes estimate = -368.27700300 Ry estimated scf accuracy < 0.02945360 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 4.4 total cpu time spent up to now is 72.9 secs total energy = -368.27197653 Ry Harris-Foulkes estimate = -368.27338565 Ry estimated scf accuracy < 0.00703811 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 3.4 total cpu time spent up to now is 81.1 secs total energy = -368.27179206 Ry Harris-Foulkes estimate = -368.27238722 Ry estimated scf accuracy < 0.00196780 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 5.9 total cpu time spent up to now is 91.5 secs total energy = -368.27206735 Ry Harris-Foulkes estimate = -368.27206832 Ry estimated scf accuracy < 0.00000434 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-09, avg # of iterations = 4.0 total cpu time spent up to now is 103.1 secs total energy = -368.27207147 Ry Harris-Foulkes estimate = -368.27207318 Ry estimated scf accuracy < 0.00000699 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-09, avg # of iterations = 1.9 total cpu time spent up to now is 110.4 secs total energy = -368.27207168 Ry Harris-Foulkes estimate = -368.27207191 Ry estimated scf accuracy < 0.00000082 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.1 total cpu time spent up to now is 118.0 secs total energy = -368.27207175 Ry Harris-Foulkes estimate = -368.27207176 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-11, avg # of iterations = 2.9 total cpu time spent up to now is 126.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10651 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9758 -36.9758 -36.9739 -36.9739 -36.6888 -36.6888 -36.6879 -36.6879 -36.6868 -36.6868 -36.6836 -36.6836 -8.7917 -8.7917 -8.5789 -8.5789 -8.1558 -8.1558 -6.8701 -6.8701 -6.6028 -6.6028 -0.1303 -0.1303 -0.0064 -0.0064 1.9024 1.9024 2.4846 2.4846 3.0074 3.0074 3.1074 3.1074 3.2427 3.2427 3.3680 3.3680 3.7465 3.7465 4.0112 4.0112 4.4401 4.4401 5.2693 5.2693 5.3825 5.3825 5.5322 5.5322 5.6342 5.6342 6.3584 6.3584 6.9838 6.9838 8.1442 8.1442 9.3432 9.3432 9.5088 9.5088 9.5472 9.5472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0808 ( 10748 PWs) bands (ev): -70.0335 -70.0335 -70.0332 -70.0332 -36.9759 -36.9759 -36.9739 -36.9739 -36.6888 -36.6888 -36.6880 -36.6880 -36.6869 -36.6869 -36.6836 -36.6836 -8.7902 -8.7902 -8.5825 -8.5825 -8.1525 -8.1525 -6.8773 -6.8773 -6.5964 -6.5964 -0.3338 -0.3338 0.3535 0.3535 1.4209 1.4209 2.9512 2.9512 3.0263 3.0263 3.1897 3.1897 3.2426 3.2426 3.3682 3.3682 3.7364 3.7364 4.0111 4.0111 4.1046 4.1046 5.2732 5.2732 5.3695 5.3695 5.5331 5.5331 5.6334 5.6334 6.5700 6.5700 6.9382 6.9382 8.0876 8.0876 9.3941 9.3941 9.4913 9.4913 9.5246 9.5246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.0000 ( 10723 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9759 -36.9759 -36.9741 -36.9741 -36.6890 -36.6890 -36.6882 -36.6882 -36.6868 -36.6868 -36.6837 -36.6837 -8.7231 -8.7231 -8.5149 -8.5149 -8.0856 -8.0856 -6.8203 -6.8203 -6.5673 -6.5673 -0.0790 -0.0790 0.0524 0.0524 1.7970 1.7970 2.2879 2.2879 2.6678 2.6678 2.7132 2.7132 3.0246 3.0246 3.1502 3.1502 3.4302 3.4302 3.7847 3.7847 4.3452 4.3452 4.9625 4.9625 5.0461 5.0461 5.3761 5.3761 5.4789 5.4789 6.9834 6.9834 7.4862 7.4862 8.6584 8.6584 9.2051 9.2051 9.3469 9.3469 9.7835 9.7835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155 0.0808 ( 10739 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9759 -36.9759 -36.9741 -36.9741 -36.6890 -36.6890 -36.6882 -36.6882 -36.6868 -36.6868 -36.6837 -36.6837 -8.7216 -8.7216 -8.5182 -8.5182 -8.0826 -8.0826 -6.8270 -6.8270 -6.5615 -6.5615 -0.2576 -0.2576 0.3567 0.3567 1.4357 1.4357 2.4508 2.4508 2.5975 2.5975 2.9668 2.9668 3.0272 3.0272 3.1652 3.1652 3.4708 3.4708 3.7831 3.7831 4.0924 4.0924 5.0043 5.0043 5.0522 5.0522 5.3773 5.3773 5.4825 5.4825 7.0988 7.0988 7.4447 7.4447 8.5808 8.5808 9.1800 9.1800 9.3879 9.3879 9.7318 9.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.0000 ( 10737 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9760 -36.9760 -36.9745 -36.9745 -36.6894 -36.6894 -36.6888 -36.6888 -36.6865 -36.6865 -36.6839 -36.6839 -8.5309 -8.5309 -8.3382 -8.3382 -7.8887 -7.8887 -6.6854 -6.6854 -6.4753 -6.4753 -0.0336 -0.0336 0.1368 0.1368 1.2955 1.2955 1.4614 1.4614 1.9078 1.9078 2.3093 2.3093 2.6931 2.6931 2.8626 2.8626 3.0897 3.0897 3.4595 3.4595 3.8884 3.8884 4.2314 4.2314 4.5046 4.5046 5.1390 5.1390 5.3202 5.3202 7.5992 7.5992 7.7449 7.7449 8.8330 8.8330 9.0242 9.0242 9.0701 9.0701 10.0239 10.0239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.0808 ( 10739 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9761 -36.9761 -36.9745 -36.9745 -36.6894 -36.6894 -36.6888 -36.6888 -36.6866 -36.6866 -36.6839 -36.6839 -8.5298 -8.5298 -8.3404 -8.3404 -7.8867 -7.8867 -6.6904 -6.6904 -6.4709 -6.4709 -0.0966 -0.0966 0.2155 0.2155 1.3510 1.3510 1.4563 1.4563 1.7490 1.7490 2.3887 2.3887 2.7025 2.7025 2.8517 2.8517 3.1802 3.1802 3.4565 3.4565 3.7202 3.7202 4.3105 4.3105 4.5329 4.5329 5.1341 5.1341 5.3263 5.3263 7.5480 7.5480 7.7981 7.7981 8.7776 8.7776 8.9922 8.9922 9.0933 9.0933 10.0488 10.0488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.0000 ( 10770 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9762 -36.9762 -36.9750 -36.9750 -36.6900 -36.6900 -36.6895 -36.6895 -36.6863 -36.6863 -36.6842 -36.6842 -8.2612 -8.2612 -8.0986 -8.0986 -7.6116 -7.6116 -6.5088 -6.5088 -6.3674 -6.3674 -0.4081 -0.4081 -0.2201 -0.2201 0.7691 0.7691 1.0726 1.0726 1.3280 1.3280 2.0962 2.0962 2.3799 2.3799 2.5675 2.5675 2.8621 2.8621 3.1361 3.1361 3.2549 3.2549 3.7574 3.7574 4.1502 4.1502 4.8966 4.8966 5.1371 5.1371 7.3054 7.3054 7.4122 7.4122 8.1521 8.1521 8.4819 8.4819 8.9539 8.9539 10.2319 10.2319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.0808 ( 10762 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9762 -36.9762 -36.9750 -36.9750 -36.6900 -36.6900 -36.6895 -36.6895 -36.6863 -36.6863 -36.6842 -36.6842 -8.2607 -8.2607 -8.0996 -8.0996 -7.6109 -7.6109 -6.5111 -6.5111 -6.3654 -6.3654 -0.4045 -0.4045 -0.2222 -0.2222 0.8047 0.8047 0.9817 0.9817 1.3500 1.3500 2.2125 2.2125 2.3943 2.3943 2.5620 2.5620 2.8056 2.8056 3.1147 3.1147 3.1878 3.1878 3.7298 3.7298 4.2348 4.2348 4.8901 4.8901 5.1445 5.1445 7.2675 7.2675 7.4352 7.4352 8.3480 8.3480 8.5067 8.5067 8.6682 8.6682 10.2109 10.2109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.0000 ( 10754 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9754 -36.9754 -36.6903 -36.6903 -36.6901 -36.6901 -36.6860 -36.6860 -36.6845 -36.6845 -8.0034 -8.0034 -7.8871 -7.8871 -7.3463 -7.3463 -6.3602 -6.3602 -6.2926 -6.2926 -0.9662 -0.9662 -0.8425 -0.8425 0.1394 0.1394 1.1423 1.1423 1.6258 1.6258 1.9093 1.9093 2.1590 2.1590 2.3494 2.3494 2.4420 2.4420 2.9025 2.9025 3.0267 3.0267 3.3800 3.3800 4.0161 4.0161 4.7176 4.7176 4.9929 4.9929 6.9514 6.9514 7.1077 7.1077 7.5754 7.5754 8.0683 8.0683 8.5202 8.5202 10.0417 10.0417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619 0.0808 ( 10762 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9754 -36.9754 -36.6903 -36.6903 -36.6901 -36.6901 -36.6860 -36.6860 -36.6845 -36.6845 -8.0033 -8.0033 -7.8872 -7.8872 -7.3462 -7.3462 -6.3603 -6.3603 -6.2926 -6.2926 -0.9879 -0.9879 -0.8156 -0.8156 0.1393 0.1393 1.2232 1.2232 1.3779 1.3779 2.0548 2.0548 2.1662 2.1662 2.3427 2.3427 2.6230 2.6230 2.8858 2.8858 2.9584 2.9584 3.2520 3.2520 4.0478 4.0478 4.7109 4.7109 4.9993 4.9993 6.9725 6.9725 7.0687 7.0687 7.8265 7.8265 8.1032 8.1032 8.2268 8.2268 10.0936 10.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 10780 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9756 -36.9756 -36.6905 -36.6905 -36.6904 -36.6904 -36.6859 -36.6859 -36.6847 -36.6847 -7.8884 -7.8884 -7.8051 -7.8051 -7.2297 -7.2297 -6.3086 -6.3086 -6.2654 -6.2654 -1.1904 -1.1904 -1.1041 -1.1041 -0.1085 -0.1085 1.1433 1.1433 1.7841 1.7841 2.0397 2.0397 2.0882 2.0882 2.2210 2.2210 2.2776 2.2776 2.8165 2.8165 2.9503 2.9503 3.1141 3.1141 4.0204 4.0204 4.6526 4.6526 4.9394 4.9394 6.8110 6.8110 6.9865 6.9865 7.3979 7.3979 7.9386 7.9386 8.2847 8.2847 9.9261 9.9261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0808 ( 10766 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9756 -36.9756 -36.6904 -36.6904 -36.6904 -36.6904 -36.6859 -36.6859 -36.6847 -36.6847 -7.8884 -7.8884 -7.8051 -7.8051 -7.2297 -7.2297 -6.3088 -6.3088 -6.2651 -6.2651 -1.2141 -1.2141 -1.0759 -1.0759 -0.1143 -0.1143 1.1940 1.1940 1.6018 1.6018 2.0509 2.0509 2.0952 2.0952 2.2547 2.2547 2.5301 2.5301 2.7521 2.7521 2.8826 2.8826 3.0467 3.0467 4.0447 4.0447 4.6460 4.6460 4.9455 4.9455 6.8553 6.8553 6.9326 6.9326 7.5169 7.5169 7.9673 7.9673 8.0833 8.0833 9.9928 9.9928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1732-0.0000 ( 10737 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9760 -36.9760 -36.9743 -36.9743 -36.6893 -36.6893 -36.6886 -36.6886 -36.6866 -36.6866 -36.6839 -36.6839 -8.5924 -8.5924 -8.3943 -8.3943 -7.9518 -7.9518 -6.7279 -6.7279 -6.5034 -6.5034 -0.0228 -0.0228 0.1313 0.1313 1.4753 1.4753 1.7286 1.7286 2.1679 2.1679 2.3975 2.3975 2.7064 2.7064 2.8696 2.8696 3.1706 3.1706 3.4416 3.4416 4.1515 4.1515 4.3624 4.3624 4.7053 4.7053 5.2120 5.2120 5.2567 5.2567 7.6770 7.6770 8.0579 8.0579 8.8497 8.8497 9.0661 9.0661 9.3163 9.3163 9.5382 9.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1732 0.0808 ( 10740 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9760 -36.9760 -36.9743 -36.9743 -36.6893 -36.6893 -36.6886 -36.6886 -36.6866 -36.6866 -36.6839 -36.6839 -8.5912 -8.5912 -8.3970 -8.3970 -7.9495 -7.9495 -6.7335 -6.7335 -6.4985 -6.4985 -0.1325 -0.1325 0.2903 0.2903 1.4333 1.4333 1.7393 1.7393 1.9898 1.9898 2.5194 2.5194 2.7210 2.7210 2.8543 2.8543 3.2991 3.2991 3.4580 3.4580 3.9587 3.9587 4.4498 4.4498 4.7100 4.7100 5.2120 5.2120 5.2451 5.2451 7.7567 7.7567 7.9871 7.9871 8.8581 8.8581 9.0993 9.0993 9.1420 9.1420 9.7121 9.7121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2887-0.0000 ( 10752 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9761 -36.9761 -36.9748 -36.9748 -36.6898 -36.6898 -36.6893 -36.6893 -36.6864 -36.6864 -36.6841 -36.6841 -8.3599 -8.3599 -8.1846 -8.1846 -7.7134 -7.7134 -6.5711 -6.5711 -6.4028 -6.4028 -0.1777 -0.1777 0.0181 0.0181 1.0430 1.0430 1.1457 1.1457 1.4858 1.4858 2.1272 2.1272 2.2812 2.2812 2.4727 2.4727 2.9816 2.9816 3.0913 3.0913 3.5269 3.5269 3.9293 3.9293 4.2735 4.2735 4.9065 4.9065 5.0199 5.0199 7.9747 7.9747 8.0512 8.0512 8.5274 8.5274 9.0102 9.0102 9.2911 9.2911 9.5868 9.5868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2887 0.0808 ( 10755 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9761 -36.9761 -36.9748 -36.9748 -36.6898 -36.6898 -36.6893 -36.6893 -36.6864 -36.6864 -36.6841 -36.6841 -8.3591 -8.3591 -8.1861 -8.1861 -7.7122 -7.7122 -6.5746 -6.5746 -6.3998 -6.3998 -0.1510 -0.1510 -0.0207 -0.0207 1.0334 1.0334 1.1978 1.1978 1.4470 1.4470 2.1973 2.1973 2.3038 2.3038 2.4357 2.4357 2.8493 2.8493 3.1338 3.1338 3.5209 3.5209 3.9867 3.9867 4.2800 4.2800 4.8970 4.8970 5.0193 5.0193 7.9241 7.9241 8.0940 8.0940 8.6082 8.6082 8.9062 8.9062 9.2619 9.2619 9.6686 9.6686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041-0.0000 ( 10765 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9753 -36.9753 -36.6902 -36.6902 -36.6899 -36.6899 -36.6861 -36.6861 -36.6845 -36.6845 -8.0906 -8.0906 -7.9550 -7.9550 -7.4369 -7.4369 -6.4058 -6.4058 -6.3120 -6.3120 -0.6951 -0.6951 -0.5461 -0.5461 0.4602 0.4602 1.1579 1.1579 1.4576 1.4576 1.8008 1.8008 2.0322 2.0322 2.1568 2.1568 2.6537 2.6537 2.7564 2.7564 3.1530 3.1530 3.5875 3.5875 3.9541 3.9541 4.6782 4.6782 4.7947 4.7947 7.5848 7.5848 7.7517 7.7517 7.9507 7.9507 8.6862 8.6862 8.8510 8.8510 9.8624 9.8624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041 0.0808 ( 10777 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9753 -36.9753 -36.6902 -36.6902 -36.6899 -36.6899 -36.6861 -36.6861 -36.6845 -36.6845 -8.0904 -8.0904 -7.9554 -7.9554 -7.4366 -7.4366 -6.4067 -6.4067 -6.3112 -6.3112 -0.7083 -0.7083 -0.5281 -0.5281 0.4695 0.4695 1.1380 1.1380 1.3547 1.3547 1.9167 1.9167 2.0548 2.0548 2.2290 2.2290 2.5792 2.5792 2.7308 2.7308 3.1689 3.1689 3.5443 3.5443 3.9648 3.9648 4.6697 4.6697 4.8074 4.8074 7.6002 7.6002 7.7344 7.7344 8.1888 8.1888 8.4366 8.4366 8.8207 8.8207 9.9846 9.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.5196-0.0000 ( 10779 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9756 -36.9756 -36.6905 -36.6905 -36.6903 -36.6903 -36.6859 -36.6859 -36.6847 -36.6847 -7.8934 -7.8934 -7.8064 -7.8064 -7.2364 -7.2364 -6.3049 -6.3049 -6.2637 -6.2637 -1.0827 -1.0827 -0.9891 -0.9891 0.0231 0.0231 1.1942 1.1942 1.5444 1.5444 1.8638 1.8638 1.9410 1.9410 2.0156 2.0156 2.3538 2.3538 2.5990 2.5990 2.9564 2.9564 3.2581 3.2581 3.8572 3.8572 4.5629 4.5629 4.6592 4.6592 7.3064 7.3064 7.5330 7.5330 7.6659 7.6659 8.4050 8.4050 8.5029 8.5029 9.7595 9.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.5196 0.0808 ( 10786 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9756 -36.9756 -36.6905 -36.6905 -36.6903 -36.6903 -36.6859 -36.6859 -36.6847 -36.6847 -7.8934 -7.8934 -7.8064 -7.8064 -7.2364 -7.2364 -6.3051 -6.3051 -6.2635 -6.2635 -1.1055 -1.1055 -0.9621 -0.9621 0.0194 0.0194 1.2345 1.2345 1.4928 1.4928 1.7697 1.7697 1.9369 1.9369 2.0533 2.0533 2.4460 2.4460 2.7181 2.7181 2.8751 2.8751 3.1879 3.1879 3.8568 3.8568 4.5545 4.5545 4.6714 4.6714 7.3732 7.3732 7.4564 7.4564 7.8347 7.8347 8.1474 8.1474 8.5399 8.5399 9.9451 9.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464-0.0000 ( 10775 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9752 -36.9752 -36.6902 -36.6902 -36.6898 -36.6898 -36.6862 -36.6862 -36.6845 -36.6845 -8.1236 -8.1236 -7.9813 -7.9813 -7.4716 -7.4716 -6.4235 -6.4235 -6.3187 -6.3187 -0.5242 -0.5242 -0.3676 -0.3676 0.6916 0.6916 1.2149 1.2149 1.4265 1.4265 1.6166 1.6166 1.7953 1.7953 1.9025 1.9025 2.6138 2.6138 2.9045 2.9045 3.3092 3.3092 3.4539 3.4539 4.0573 4.0573 4.4150 4.4150 4.7037 4.7037 8.1434 8.1434 8.5210 8.5210 8.7522 8.7522 8.8568 8.8568 9.3116 9.3116 9.4689 9.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464 0.0808 ( 10781 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9752 -36.9752 -36.6902 -36.6902 -36.6898 -36.6898 -36.6862 -36.6862 -36.6845 -36.6845 -8.1232 -8.1232 -7.9819 -7.9819 -7.4711 -7.4711 -6.4250 -6.4250 -6.3174 -6.3174 -0.5241 -0.5241 -0.3652 -0.3652 0.7083 0.7083 1.1068 1.1068 1.4377 1.4377 1.6798 1.6798 1.8144 1.8144 2.0354 2.0354 2.4143 2.4143 2.8803 2.8803 3.3674 3.3674 3.5481 3.5481 3.9763 3.9763 4.4262 4.4262 4.6998 4.6998 8.2516 8.2516 8.4954 8.4954 8.7107 8.7107 8.8106 8.8106 9.2268 9.2268 9.6864 9.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4619-0.0000 ( 10807 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9763 -36.9763 -36.9756 -36.9756 -36.6905 -36.6905 -36.6903 -36.6903 -36.6859 -36.6859 -36.6848 -36.6848 -7.9013 -7.9013 -7.8087 -7.8087 -7.2470 -7.2470 -6.3002 -6.3002 -6.2600 -6.2600 -0.8622 -0.8622 -0.7589 -0.7589 0.3265 0.3265 1.0545 1.0545 1.2073 1.2073 1.4817 1.4817 1.6347 1.6347 1.7654 1.7654 2.4929 2.4929 2.6614 2.6614 2.9894 2.9894 3.2486 3.2486 3.7024 3.7024 4.0934 4.0934 4.5186 4.5186 7.8913 7.8913 8.3674 8.3674 8.5340 8.5340 8.7033 8.7033 9.3734 9.3734 9.6496 9.6496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4619 0.0808 ( 10802 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9763 -36.9763 -36.9756 -36.9756 -36.6905 -36.6905 -36.6903 -36.6903 -36.6859 -36.6859 -36.6848 -36.6848 -7.9012 -7.9012 -7.8088 -7.8088 -7.2469 -7.2469 -6.3001 -6.3001 -6.2600 -6.2600 -0.8765 -0.8765 -0.7419 -0.7419 0.3292 0.3292 1.0193 1.0193 1.2582 1.2582 1.4282 1.4282 1.5802 1.5802 1.9304 1.9304 2.3034 2.3034 2.7735 2.7735 3.0022 3.0022 3.3024 3.3024 3.6162 3.6162 4.1139 4.1139 4.5109 4.5109 7.9666 7.9666 8.3018 8.3018 8.5471 8.5471 8.6145 8.6145 9.5319 9.5319 9.6360 9.6360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5774-0.0000 ( 10829 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9759 -36.9759 -36.6907 -36.6907 -36.6904 -36.6904 -36.6858 -36.6858 -36.6850 -36.6850 -7.8011 -7.8011 -7.7465 -7.7465 -7.1512 -7.1512 -6.2579 -6.2579 -6.2366 -6.2366 -0.9994 -0.9994 -0.9179 -0.9179 0.1751 0.1751 0.8774 0.8774 1.0902 1.0902 1.4026 1.4026 1.5855 1.5855 2.1193 2.1193 2.2407 2.2407 2.5997 2.5997 2.9756 2.9756 3.1672 3.1672 3.4479 3.4479 3.9990 3.9990 4.4605 4.4605 7.7780 7.7780 8.2827 8.2827 8.3883 8.3883 8.6754 8.6754 9.2181 9.2181 9.7715 9.7715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5774 0.0808 ( 10828 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9759 -36.9759 -36.6907 -36.6907 -36.6904 -36.6904 -36.6858 -36.6858 -36.6850 -36.6850 -7.8011 -7.8011 -7.7465 -7.7465 -7.1512 -7.1512 -6.2582 -6.2582 -6.2362 -6.2362 -1.0132 -1.0132 -0.9012 -0.9012 0.1686 0.1686 0.8729 0.8729 1.1004 1.1004 1.3815 1.3815 1.6095 1.6095 2.1512 2.1512 2.2540 2.2540 2.5797 2.5797 2.8487 2.8487 3.1910 3.1910 3.5215 3.5215 4.0266 4.0266 4.4419 4.4419 7.8077 7.8077 8.1144 8.1144 8.4083 8.4083 8.5848 8.5848 9.5038 9.5038 9.8421 9.8421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5196-0.0000 ( 10817 PWs) bands (ev): -70.0332 -70.0332 -70.0332 -70.0332 -36.9762 -36.9762 -36.9760 -36.9760 -36.6907 -36.6907 -36.6905 -36.6905 -36.6857 -36.6857 -36.6852 -36.6852 -7.7633 -7.7633 -7.7269 -7.7269 -7.1201 -7.1201 -6.2337 -6.2337 -6.2303 -6.2303 -0.8949 -0.8949 -0.8031 -0.8031 0.4182 0.4182 0.5476 0.5476 0.7879 0.7879 0.9406 0.9406 1.7676 1.7676 1.9707 1.9707 2.3560 2.3560 2.7023 2.7023 2.9456 2.9456 3.0724 3.0724 3.4502 3.4502 3.5389 3.5389 4.4051 4.4051 8.1186 8.1186 8.1862 8.1862 8.5896 8.5896 8.9769 8.9769 9.3854 9.3854 9.5393 9.5393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5196 0.0808 ( 10814 PWs) bands (ev): -70.0332 -70.0332 -70.0332 -70.0332 -36.9762 -36.9762 -36.9759 -36.9759 -36.6907 -36.6907 -36.6905 -36.6905 -36.6857 -36.6857 -36.6852 -36.6852 -7.7633 -7.7633 -7.7269 -7.7269 -7.1201 -7.1201 -6.2334 -6.2334 -6.2306 -6.2306 -0.8981 -0.8981 -0.7985 -0.7985 0.4225 0.4225 0.5309 0.5309 0.7990 0.7990 0.9255 0.9255 1.7755 1.7755 2.0937 2.0937 2.3555 2.3555 2.5489 2.5489 2.8048 2.8048 3.1535 3.1535 3.5132 3.5132 3.6062 3.6062 4.3856 4.3856 8.0940 8.0940 8.2130 8.2130 8.4333 8.4333 8.8093 8.8093 9.6815 9.6815 9.7819 9.7819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.0808 ( 10739 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9759 -36.9759 -36.9741 -36.9741 -36.6890 -36.6890 -36.6882 -36.6882 -36.6868 -36.6868 -36.6837 -36.6837 -8.7216 -8.7216 -8.5182 -8.5182 -8.0826 -8.0826 -6.8271 -6.8271 -6.5614 -6.5614 -0.2578 -0.2578 0.3561 0.3561 1.4426 1.4426 2.4648 2.4648 2.5606 2.5606 2.9436 2.9436 3.0438 3.0438 3.1538 3.1538 3.5289 3.5289 3.7890 3.7890 4.0776 4.0776 4.9847 4.9847 5.0486 5.0486 5.3776 5.3776 5.4787 5.4787 7.1356 7.1356 7.4236 7.4236 8.5786 8.5786 9.1949 9.1949 9.3712 9.3712 9.7273 9.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.0808 ( 10739 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9760 -36.9760 -36.9745 -36.9745 -36.6894 -36.6894 -36.6888 -36.6888 -36.6866 -36.6866 -36.6839 -36.6839 -8.5298 -8.5298 -8.3405 -8.3405 -7.8866 -7.8866 -6.6906 -6.6906 -6.4707 -6.4707 -0.0933 -0.0933 0.2035 0.2035 1.3960 1.3960 1.4713 1.4713 1.7524 1.7524 2.2373 2.2373 2.6969 2.6969 2.8546 2.8546 3.3106 3.3106 3.4643 3.4643 3.8209 3.8209 4.1689 4.1689 4.5169 4.5169 5.1366 5.1366 5.3223 5.3223 7.6326 7.6326 7.7418 7.7418 8.8069 8.8069 9.0064 9.0064 9.0581 9.0581 9.9431 9.9431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.0808 ( 10762 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9762 -36.9762 -36.9750 -36.9750 -36.6900 -36.6900 -36.6895 -36.6895 -36.6863 -36.6863 -36.6842 -36.6842 -8.2606 -8.2606 -8.0998 -8.0998 -7.6107 -7.6107 -6.5117 -6.5117 -6.3649 -6.3649 -0.3858 -0.3858 -0.2462 -0.2462 0.7707 0.7707 0.9672 0.9672 1.6025 1.6025 1.8895 1.8895 2.3859 2.3859 2.5580 2.5580 2.8533 2.8533 3.1376 3.1376 3.4407 3.4407 3.5517 3.5517 4.2292 4.2292 4.8914 4.8914 5.1430 5.1430 7.2169 7.2169 7.4939 7.4939 8.2603 8.2603 8.4670 8.4670 8.7725 8.7725 10.1484 10.1484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.0808 ( 10762 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9754 -36.9754 -36.6903 -36.6903 -36.6901 -36.6901 -36.6860 -36.6860 -36.6846 -36.6846 -8.0032 -8.0032 -7.8874 -7.8874 -7.3461 -7.3461 -6.3607 -6.3607 -6.2922 -6.2922 -0.9781 -0.9781 -0.8257 -0.8257 0.1322 0.1322 1.1347 1.1347 1.5721 1.5721 2.0099 2.0099 2.1722 2.1722 2.3411 2.3411 2.4663 2.4663 2.8942 2.8942 3.0229 3.0229 3.2315 3.2315 4.1231 4.1231 4.7114 4.7114 5.0000 5.0000 6.9007 6.9007 7.1407 7.1407 7.6638 7.6638 8.0728 8.0728 8.3333 8.3333 10.0183 10.0183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1000 0.2887-0.0808 ( 10755 PWs) bands (ev): -70.0334 -70.0334 -70.0332 -70.0332 -36.9761 -36.9761 -36.9748 -36.9748 -36.6898 -36.6898 -36.6893 -36.6893 -36.6864 -36.6864 -36.6841 -36.6841 -8.3591 -8.3591 -8.1862 -8.1862 -7.7121 -7.7121 -6.5749 -6.5749 -6.3996 -6.3996 -0.1327 -0.1327 -0.0448 -0.0448 1.0189 1.0189 1.1953 1.1953 1.5630 1.5630 2.0180 2.0180 2.3020 2.3020 2.4443 2.4443 2.9251 2.9251 3.1260 3.1260 3.6767 3.6767 3.8232 3.8232 4.2979 4.2979 4.9059 4.9059 5.0070 5.0070 7.9034 7.9034 8.1201 8.1201 8.6281 8.6281 8.9052 8.9052 9.2243 9.2243 9.7351 9.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1000 0.4041-0.0808 ( 10777 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9753 -36.9753 -36.6902 -36.6902 -36.6899 -36.6899 -36.6861 -36.6861 -36.6845 -36.6845 -8.0903 -8.0903 -7.9555 -7.9555 -7.4365 -7.4365 -6.4072 -6.4072 -6.3108 -6.3108 -0.6980 -0.6980 -0.5393 -0.5393 0.4569 0.4569 1.0801 1.0801 1.5496 1.5496 1.8617 1.8617 2.0403 2.0403 2.1238 2.1238 2.5442 2.5442 2.7831 2.7831 3.2527 3.2527 3.4392 3.4392 4.0432 4.0432 4.6761 4.6761 4.7934 4.7934 7.5278 7.5278 7.8013 7.8013 8.0452 8.0452 8.5841 8.5841 8.7469 8.7469 9.9995 9.9995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1000 0.5196-0.0808 ( 10786 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9762 -36.9762 -36.9756 -36.9756 -36.6905 -36.6905 -36.6903 -36.6903 -36.6859 -36.6859 -36.6847 -36.6847 -7.8933 -7.8933 -7.8065 -7.8065 -7.2364 -7.2364 -6.3049 -6.3049 -6.2637 -6.2637 -1.1004 -1.1004 -0.9672 -0.9672 0.0162 0.0162 1.2213 1.2213 1.4946 1.4946 1.7843 1.7843 1.9569 1.9569 2.1403 2.1403 2.3850 2.3850 2.6335 2.6335 2.8344 2.8344 3.2232 3.2232 3.9175 3.9175 4.5587 4.5587 4.6675 4.6675 7.3475 7.3475 7.4510 7.4510 7.7576 7.7576 8.2302 8.2302 8.5057 8.5057 9.9254 9.9254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000 0.4619-0.0808 ( 10802 PWs) bands (ev): -70.0333 -70.0333 -70.0332 -70.0332 -36.9763 -36.9763 -36.9756 -36.9756 -36.6905 -36.6905 -36.6903 -36.6903 -36.6859 -36.6859 -36.6848 -36.6848 -7.9012 -7.9012 -7.8088 -7.8088 -7.2469 -7.2469 -6.3001 -6.3001 -6.2601 -6.2601 -0.8727 -0.8727 -0.7453 -0.7453 0.3228 0.3228 1.0368 1.0368 1.2313 1.2313 1.4365 1.4365 1.5782 1.5782 1.9983 1.9983 2.2572 2.2572 2.7861 2.7861 2.9307 2.9307 3.2709 3.2709 3.7251 3.7251 4.0871 4.0871 4.5149 4.5149 7.9688 7.9688 8.2508 8.2508 8.4337 8.4337 8.6932 8.6932 9.5361 9.5361 9.9199 9.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0235 ev ! total energy = -368.27207176 Ry Harris-Foulkes estimate = -368.27207176 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -413.62255228 Ry hartree contribution = 219.30319461 Ry xc contribution = -72.82562410 Ry ewald contribution = -101.12709000 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Mg2Al2Se5.save init_run : 3.05s CPU 3.28s WALL ( 1 calls) electrons : 118.52s CPU 120.98s WALL ( 1 calls) Called by init_run: wfcinit : 2.60s CPU 2.66s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 101.25s CPU 102.46s WALL ( 13 calls) sum_band : 15.90s CPU 16.57s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.10s WALL ( 13 calls) newd : 1.15s CPU 1.77s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.51s WALL ( 972 calls) cegterg : 96.42s CPU 97.41s WALL ( 468 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.36s WALL ( 468 calls) addusdens : 0.91s CPU 1.43s WALL ( 13 calls) Called by *egterg: h_psi : 63.06s CPU 63.82s WALL ( 2261 calls) s_psi : 3.53s CPU 3.48s WALL ( 2261 calls) g_psi : 0.15s CPU 0.18s WALL ( 1757 calls) cdiaghg : 17.79s CPU 17.96s WALL ( 2189 calls) cegterg:over : 4.42s CPU 4.37s WALL ( 1757 calls) cegterg:upda : 4.05s CPU 4.11s WALL ( 1757 calls) cegterg:last : 1.26s CPU 1.33s WALL ( 468 calls) cdiaghg:chol : 1.11s CPU 1.06s WALL ( 2189 calls) cdiaghg:inve : 0.65s CPU 0.69s WALL ( 2189 calls) cdiaghg:para : 1.05s CPU 1.15s WALL ( 4378 calls) Called by h_psi: h_psi:vloc : 54.68s CPU 55.52s WALL ( 2261 calls) h_psi:vnl : 8.01s CPU 7.94s WALL ( 2261 calls) add_vuspsi : 3.77s CPU 3.80s WALL ( 2261 calls) General routines calbec : 5.76s CPU 5.66s WALL ( 2729 calls) fft : 0.26s CPU 0.27s WALL ( 397 calls) ffts : 0.03s CPU 0.03s WALL ( 104 calls) fftw : 60.79s CPU 61.79s WALL ( 392732 calls) interpolate : 0.10s CPU 0.09s WALL ( 104 calls) Parallel routines fft_scatter : 21.26s CPU 21.34s WALL ( 393233 calls) PWSCF : 2m 6.83s CPU 2m12.71s WALL This run was terminated on: 19:17: 7 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=