Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:27:34 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 67 42 12 3471 1672 252 Max 68 43 13 3476 1694 256 Sum 2437 1519 433 125069 60691 9177 bravais-lattice index = 14 lattice parameter (alat) = 10.4785 a.u. unit-cell volume = 1270.4268 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 10.478531 celldm(2)= 1.000000 celldm(3)= 1.275023 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 1.275023 ) 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 0.784300 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 4 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 O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) K 9.00 39.09830 K( 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1960750), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3921499), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1960750), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.3921499), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1960750), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.3921499), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1960750), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3921499), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1960750), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3921499), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1960750), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3921499), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1960750), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3921499), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.1960750), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.1960750), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.1960750), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 125069 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 60691 G-vectors FFT dimensions: ( 48, 48, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 440, 106) NL pseudopotentials 0.83 Mb ( 220, 248) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3476) G-vector shells 0.01 Mb ( 1609) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.85 Mb ( 440, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.80 Mb ( 248, 2, 106) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 87.97710, renormalised to 88.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 78.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 14.4 secs total energy = -599.82113365 Ry Harris-Foulkes estimate = -603.98759373 Ry estimated scf accuracy < 5.32190781 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-03, avg # of iterations = 4.0 total cpu time spent up to now is 26.4 secs total energy = -597.34568941 Ry Harris-Foulkes estimate = -608.49448568 Ry estimated scf accuracy < 34.99989196 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-03, avg # of iterations = 4.0 total cpu time spent up to now is 37.3 secs total energy = -602.77679192 Ry Harris-Foulkes estimate = -603.35573890 Ry estimated scf accuracy < 1.65439300 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 2.5 total cpu time spent up to now is 44.2 secs total energy = -602.94591060 Ry Harris-Foulkes estimate = -603.00799229 Ry estimated scf accuracy < 0.20312702 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 4.8 total cpu time spent up to now is 55.6 secs total energy = -603.01276918 Ry Harris-Foulkes estimate = -603.02954448 Ry estimated scf accuracy < 0.05360432 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-05, avg # of iterations = 2.5 total cpu time spent up to now is 62.6 secs total energy = -603.01692885 Ry Harris-Foulkes estimate = -603.01886846 Ry estimated scf accuracy < 0.00545508 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-06, avg # of iterations = 5.8 total cpu time spent up to now is 76.0 secs total energy = -603.01943247 Ry Harris-Foulkes estimate = -603.02020535 Ry estimated scf accuracy < 0.00233671 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 1.5 total cpu time spent up to now is 82.3 secs total energy = -603.01949625 Ry Harris-Foulkes estimate = -603.01960462 Ry estimated scf accuracy < 0.00028564 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 4.3 total cpu time spent up to now is 93.3 secs total energy = -603.01967177 Ry Harris-Foulkes estimate = -603.01971983 Ry estimated scf accuracy < 0.00014042 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 100.0 secs total energy = -603.01967122 Ry Harris-Foulkes estimate = -603.01968029 Ry estimated scf accuracy < 0.00002489 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 4.0 total cpu time spent up to now is 110.3 secs total energy = -603.01968504 Ry Harris-Foulkes estimate = -603.01968835 Ry estimated scf accuracy < 0.00000720 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-09, avg # of iterations = 3.3 total cpu time spent up to now is 118.5 secs total energy = -603.01968618 Ry Harris-Foulkes estimate = -603.01968618 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.2 total cpu time spent up to now is 130.1 secs total energy = -603.01968630 Ry Harris-Foulkes estimate = -603.01968629 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 1.1 total cpu time spent up to now is 136.3 secs total energy = -603.01968629 Ry Harris-Foulkes estimate = -603.01968630 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 143.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7549 PWs) bands (ev): -57.1034 -57.1034 -57.1029 -57.1029 -33.1972 -33.1972 -33.1960 -33.1960 -30.9377 -30.9377 -30.9353 -30.9353 -30.5719 -30.5719 -30.5714 -30.5714 -23.6481 -23.6481 -13.6363 -13.6363 -12.9074 -12.9074 -12.7250 -12.7250 -12.5849 -12.5849 -12.4523 -12.4523 -12.4393 -12.4393 -12.1776 -12.1776 -12.1181 -12.1181 -7.3431 -7.3431 -7.1127 -7.1127 -7.0113 -7.0113 -2.1587 -2.1587 -0.5918 -0.5918 -0.5152 -0.5152 -0.4855 -0.4855 -0.3472 -0.3472 -0.3310 -0.3310 0.0325 0.0325 0.0690 0.0690 0.0945 0.0945 0.2359 0.2359 0.2512 0.2512 0.4578 0.4578 1.5689 1.5689 1.5971 1.5971 1.6252 1.6252 1.7108 1.7108 1.7768 1.7768 2.6898 2.6898 3.0216 3.0216 3.0468 3.0468 3.3974 3.3974 3.4492 3.4492 3.4600 3.4600 3.9163 3.9163 7.6586 7.6586 7.6801 7.6801 8.1548 8.1548 8.1652 8.1652 9.0847 9.0847 9.8876 9.8876 9.9109 9.9109 9.9158 9.9158 10.0508 10.0508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1961 ( 7584 PWs) bands (ev): -57.1035 -57.1035 -57.1032 -57.1032 -33.1971 -33.1971 -33.1962 -33.1962 -30.9374 -30.9374 -30.9358 -30.9358 -30.5719 -30.5719 -30.5715 -30.5715 -23.6481 -23.6481 -13.6382 -13.6382 -12.9446 -12.9446 -12.6749 -12.6749 -12.5834 -12.5834 -12.4607 -12.4607 -12.4376 -12.4376 -12.1783 -12.1783 -12.1201 -12.1201 -7.3442 -7.3442 -7.1122 -7.1122 -7.0188 -7.0188 -2.1228 -2.1228 -0.6650 -0.6650 -0.5339 -0.5339 -0.5116 -0.5116 -0.3110 -0.3110 -0.2889 -0.2889 0.0451 0.0451 0.0755 0.0755 0.1469 0.1469 0.1980 0.1980 0.2100 0.2100 0.4021 0.4021 1.4718 1.4718 1.5030 1.5030 1.7287 1.7287 1.8530 1.8530 1.9016 1.9016 2.7649 2.7649 2.8930 2.8930 2.9158 2.9158 3.3982 3.3982 3.4770 3.4770 3.4873 3.4873 3.9154 3.9154 7.7212 7.7212 7.7417 7.7417 8.1215 8.1215 8.1348 8.1348 9.3442 9.3442 9.8103 9.8103 9.8867 9.8867 9.9097 9.9097 10.1737 10.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3921 ( 7614 PWs) bands (ev): -57.1035 -57.1035 -57.1034 -57.1034 -33.1969 -33.1969 -33.1967 -33.1967 -30.9367 -30.9367 -30.9366 -30.9366 -30.5717 -30.5717 -30.5716 -30.5716 -23.6481 -23.6481 -13.6401 -13.6401 -12.9717 -12.9717 -12.6306 -12.6306 -12.5839 -12.5839 -12.4713 -12.4713 -12.4359 -12.4359 -12.1790 -12.1790 -12.1221 -12.1221 -7.3454 -7.3454 -7.1117 -7.1117 -7.0262 -7.0262 -2.0842 -2.0842 -0.7382 -0.7382 -0.5495 -0.5495 -0.5313 -0.5313 -0.2758 -0.2758 -0.2515 -0.2515 0.0875 0.0875 0.1177 0.1177 0.1200 0.1200 0.1357 0.1357 0.2697 0.2697 0.2751 0.2751 1.4465 1.4465 1.4717 1.4717 1.7263 1.7263 1.9899 1.9899 2.0560 2.0560 2.7502 2.7502 2.7702 2.7702 2.8381 2.8381 3.3989 3.3989 3.4948 3.4948 3.5048 3.5048 3.9145 3.9145 7.7991 7.7991 7.8176 7.8176 8.0723 8.0723 8.0897 8.0897 9.5757 9.5757 9.8779 9.8779 9.9096 9.9096 10.1071 10.1071 10.1686 10.1686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 7559 PWs) bands (ev): -57.1033 -57.1033 -57.1031 -57.1031 -33.1972 -33.1972 -33.1961 -33.1961 -30.9376 -30.9376 -30.9355 -30.9355 -30.5720 -30.5720 -30.5715 -30.5715 -23.6479 -23.6479 -13.5881 -13.5881 -12.8787 -12.8787 -12.7505 -12.7505 -12.5760 -12.5760 -12.4839 -12.4839 -12.4468 -12.4468 -12.1885 -12.1885 -12.1345 -12.1345 -7.3426 -7.3426 -7.1116 -7.1116 -7.0129 -7.0129 -2.1436 -2.1436 -0.8753 -0.8753 -0.6804 -0.6804 -0.5031 -0.5031 -0.4479 -0.4479 -0.2695 -0.2695 -0.0916 -0.0916 0.0501 0.0501 0.2263 0.2263 0.3623 0.3623 0.4502 0.4502 0.7139 0.7139 1.3020 1.3020 1.4083 1.4083 1.8212 1.8212 1.9983 1.9983 2.0601 2.0601 2.7126 2.7126 2.9536 2.9536 2.9941 2.9941 3.1916 3.1916 3.4435 3.4435 3.5051 3.5051 3.8130 3.8130 7.6818 7.6818 7.7500 7.7500 8.1133 8.1133 8.2454 8.2454 9.3461 9.3461 9.5897 9.5897 9.8573 9.8573 9.8773 9.8773 10.1071 10.1071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1961 ( 7580 PWs) bands (ev): -57.1033 -57.1033 -57.1033 -57.1033 -33.1971 -33.1971 -33.1963 -33.1963 -30.9374 -30.9374 -30.9359 -30.9359 -30.5720 -30.5720 -30.5716 -30.5716 -23.6479 -23.6479 -13.5908 -13.5908 -12.9212 -12.9212 -12.6922 -12.6922 -12.5825 -12.5825 -12.4816 -12.4816 -12.4502 -12.4502 -12.1892 -12.1892 -12.1360 -12.1360 -7.3436 -7.3436 -7.1111 -7.1111 -7.0201 -7.0201 -2.1242 -2.1242 -0.8784 -0.8784 -0.6648 -0.6648 -0.5784 -0.5784 -0.3300 -0.3300 -0.2986 -0.2986 -0.1155 -0.1155 0.0042 0.0042 0.1760 0.1760 0.3384 0.3384 0.4839 0.4839 0.6786 0.6786 1.4049 1.4049 1.4458 1.4458 1.7971 1.7971 1.9235 1.9235 2.2285 2.2285 2.7713 2.7713 2.8156 2.8156 2.9346 2.9346 3.1902 3.1902 3.4508 3.4508 3.5200 3.5200 3.8124 3.8124 7.7056 7.7056 7.8198 7.8198 8.0835 8.0835 8.2055 8.2055 9.4727 9.4727 9.7208 9.7208 9.8842 9.8842 9.9453 9.9453 10.0193 10.0193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3921 ( 7584 PWs) bands (ev): -57.1034 -57.1034 -57.1032 -57.1032 -33.1969 -33.1969 -33.1966 -33.1966 -30.9368 -30.9368 -30.9365 -30.9365 -30.5719 -30.5719 -30.5716 -30.5716 -23.6479 -23.6479 -13.5942 -13.5942 -12.9436 -12.9436 -12.6533 -12.6533 -12.5883 -12.5883 -12.4885 -12.4885 -12.4454 -12.4454 -12.1893 -12.1893 -12.1379 -12.1379 -7.3447 -7.3447 -7.1105 -7.1105 -7.0272 -7.0272 -2.1128 -2.1128 -0.8272 -0.8272 -0.6172 -0.6172 -0.5895 -0.5895 -0.3720 -0.3720 -0.2167 -0.2167 -0.1917 -0.1917 -0.1306 -0.1306 0.0862 0.0862 0.3424 0.3424 0.5064 0.5064 0.7302 0.7302 1.4549 1.4549 1.5249 1.5249 1.7916 1.7916 2.0463 2.0463 2.1369 2.1369 2.7781 2.7781 2.8087 2.8087 2.8536 2.8536 3.2008 3.2008 3.4487 3.4487 3.5119 3.5119 3.8115 3.8115 7.7741 7.7741 7.8880 7.8880 8.0099 8.0099 8.1599 8.1599 9.6583 9.6583 9.7896 9.7896 9.8475 9.8475 9.9531 9.9531 10.1529 10.1529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 7580 PWs) bands (ev): -57.1033 -57.1033 -57.1032 -57.1032 -33.1971 -33.1971 -33.1964 -33.1964 -30.9373 -30.9373 -30.9360 -30.9360 -30.5721 -30.5721 -30.5719 -30.5719 -23.6476 -23.6476 -13.4689 -13.4689 -12.8719 -12.8719 -12.7667 -12.7667 -12.5804 -12.5804 -12.5253 -12.5253 -12.4484 -12.4484 -12.2594 -12.2594 -12.1380 -12.1380 -7.3414 -7.3414 -7.1092 -7.1092 -7.0159 -7.0159 -2.1414 -2.1414 -1.0987 -1.0987 -0.9042 -0.9042 -0.6600 -0.6600 -0.4577 -0.4577 -0.3759 -0.3759 -0.0475 -0.0475 -0.0250 -0.0250 0.2296 0.2296 0.4618 0.4618 0.7062 0.7062 0.9575 0.9575 1.3468 1.3468 1.6130 1.6130 1.9301 1.9301 2.2387 2.2387 2.5208 2.5208 2.7209 2.7209 2.7995 2.7995 2.8912 2.8912 2.9447 2.9447 3.3513 3.3513 3.4400 3.4400 3.6344 3.6344 7.7035 7.7035 7.9042 7.9042 8.0458 8.0458 8.4136 8.4136 9.1333 9.1333 9.4143 9.4143 9.8118 9.8118 10.0484 10.0484 10.1212 10.1212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1961 ( 7590 PWs) bands (ev): -57.1033 -57.1033 -57.1033 -57.1033 -33.1970 -33.1970 -33.1965 -33.1965 -30.9372 -30.9372 -30.9362 -30.9362 -30.5721 -30.5721 -30.5719 -30.5719 -23.6476 -23.6476 -13.4742 -13.4742 -12.9037 -12.9037 -12.7205 -12.7205 -12.5944 -12.5944 -12.5151 -12.5151 -12.4493 -12.4493 -12.2588 -12.2588 -12.1396 -12.1396 -7.3423 -7.3423 -7.1085 -7.1085 -7.0225 -7.0225 -2.1350 -2.1350 -1.1700 -1.1700 -0.8882 -0.8882 -0.6845 -0.6845 -0.3103 -0.3103 -0.2440 -0.2440 -0.1735 -0.1735 -0.1029 -0.1029 0.1584 0.1584 0.4543 0.4543 0.7424 0.7424 0.9245 0.9245 1.4082 1.4082 1.6801 1.6801 1.9794 1.9794 2.1778 2.1778 2.6083 2.6083 2.7324 2.7324 2.7969 2.7969 2.8187 2.8187 2.8772 2.8772 3.3754 3.3754 3.3978 3.3978 3.6562 3.6562 7.6885 7.6885 7.9651 7.9651 8.0113 8.0113 8.3674 8.3674 9.1221 9.1221 9.4913 9.4913 9.8010 9.8010 10.0581 10.0581 10.2647 10.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3921 ( 7596 PWs) bands (ev): -57.1035 -57.1035 -57.1032 -57.1032 -33.1969 -33.1969 -33.1967 -33.1967 -30.9368 -30.9368 -30.9366 -30.9366 -30.5721 -30.5721 -30.5719 -30.5719 -23.6475 -23.6475 -13.4831 -13.4831 -12.8880 -12.8880 -12.7428 -12.7428 -12.5875 -12.5875 -12.5084 -12.5084 -12.4430 -12.4430 -12.2578 -12.2578 -12.1417 -12.1417 -7.3433 -7.3433 -7.1078 -7.1078 -7.0291 -7.0291 -2.1559 -2.1559 -1.1368 -1.1368 -0.8048 -0.8048 -0.6488 -0.6488 -0.3759 -0.3759 -0.3325 -0.3325 -0.1612 -0.1612 -0.0852 -0.0852 0.0353 0.0353 0.4428 0.4428 0.7970 0.7970 0.8695 0.8695 1.6271 1.6271 1.7596 1.7596 1.9725 1.9725 2.1416 2.1416 2.4361 2.4361 2.7315 2.7315 2.7936 2.7936 2.8953 2.8953 2.9253 2.9253 3.3396 3.3396 3.3626 3.3626 3.6503 3.6503 7.7419 7.7419 7.8851 7.8851 8.0500 8.0500 8.3138 8.3138 9.2527 9.2527 9.4844 9.4844 9.7504 9.7504 10.0954 10.0954 10.2132 10.2132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7576 PWs) bands (ev): -57.1033 -57.1033 -57.1032 -57.1032 -33.1970 -33.1970 -33.1965 -33.1965 -30.9371 -30.9371 -30.9363 -30.9363 -30.5721 -30.5721 -30.5720 -30.5720 -23.6474 -23.6474 -13.3866 -13.3866 -12.9348 -12.9348 -12.7158 -12.7158 -12.6227 -12.6227 -12.5064 -12.5064 -12.4443 -12.4443 -12.3189 -12.3189 -12.1355 -12.1355 -7.3409 -7.3409 -7.1078 -7.1078 -7.0172 -7.0172 -2.1583 -2.1583 -1.1659 -1.1659 -0.9086 -0.9086 -0.7248 -0.7248 -0.6305 -0.6305 -0.2684 -0.2684 -0.1720 -0.1720 -0.0136 -0.0136 0.2692 0.2692 0.4798 0.4798 0.8226 0.8226 0.8822 0.8822 1.5480 1.5480 1.9649 1.9649 2.0128 2.0128 2.2514 2.2514 2.3205 2.3205 2.7741 2.7741 2.7906 2.7906 3.0252 3.0252 3.0865 3.0865 3.1390 3.1390 3.1894 3.1894 3.6205 3.6205 7.7090 7.7090 7.9719 7.9719 8.0313 8.0313 8.4963 8.4963 8.9776 8.9776 9.1613 9.1613 9.7792 9.7792 9.9934 9.9934 10.3900 10.4328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1961 ( 7612 PWs) bands (ev): -57.1034 -57.1034 -57.1033 -57.1033 -33.1970 -33.1970 -33.1967 -33.1967 -30.9370 -30.9370 -30.9365 -30.9365 -30.5722 -30.5722 -30.5721 -30.5721 -23.6474 -23.6474 -13.3986 -13.3986 -12.9136 -12.9136 -12.7462 -12.7462 -12.6095 -12.6095 -12.4973 -12.4973 -12.4413 -12.4413 -12.3176 -12.3176 -12.1375 -12.1375 -7.3417 -7.3417 -7.1071 -7.1071 -7.0236 -7.0236 -2.1643 -2.1643 -1.2401 -1.2401 -0.8946 -0.8946 -0.6985 -0.6985 -0.4640 -0.4640 -0.3775 -0.3775 -0.0827 -0.0827 -0.0716 -0.0716 0.1587 0.1587 0.4617 0.4617 0.7541 0.7541 0.9737 0.9737 1.6533 1.6533 2.0191 2.0191 2.0380 2.0380 2.2473 2.2473 2.3363 2.3363 2.7157 2.7157 2.7648 2.7648 2.9923 2.9923 3.0415 3.0415 3.1178 3.1178 3.2421 3.2421 3.6160 3.6160 7.7229 7.7229 7.9183 7.9183 8.0514 8.0514 8.4540 8.4540 9.0263 9.0263 9.2082 9.2082 9.7360 9.7360 10.0330 10.0330 10.4003 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3921 ( 7600 PWs) bands (ev): -57.1033 -57.1033 -57.1033 -57.1033 -33.1968 -33.1968 -33.1968 -33.1968 -30.9368 -30.9368 -30.9367 -30.9367 -30.5721 -30.5721 -30.5721 -30.5721 -23.6474 -23.6474 -13.4100 -13.4100 -12.8846 -12.8846 -12.7822 -12.7822 -12.5991 -12.5991 -12.4883 -12.4883 -12.4383 -12.4383 -12.3164 -12.3164 -12.1395 -12.1395 -7.3426 -7.3426 -7.1064 -7.1064 -7.0298 -7.0298 -2.1702 -2.1702 -1.2980 -1.2980 -0.8663 -0.8663 -0.6602 -0.6602 -0.4640 -0.4640 -0.2785 -0.2785 -0.1034 -0.1034 -0.0426 -0.0426 -0.0051 -0.0051 0.4433 0.4433 0.7701 0.7701 0.9570 0.9570 1.8265 1.8265 2.0666 2.0666 2.0925 2.0925 2.1334 2.1334 2.3908 2.3908 2.6607 2.6607 2.7553 2.7553 2.9237 2.9237 3.0176 3.0176 3.1107 3.1107 3.2728 3.2728 3.6110 3.6110 7.7755 7.7755 7.7950 7.7950 8.1291 8.1291 8.3900 8.3900 9.0611 9.0611 9.2630 9.2630 9.7025 9.7025 10.0634 10.0634 10.4299 10.4299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 7570 PWs) bands (ev): -57.1032 -57.1032 -57.1032 -57.1032 -33.1971 -33.1971 -33.1963 -33.1963 -30.9374 -30.9374 -30.9358 -30.9358 -30.5721 -30.5721 -30.5717 -30.5717 -23.6477 -23.6477 -13.5032 -13.5032 -12.8361 -12.8361 -12.7989 -12.7989 -12.5664 -12.5664 -12.5293 -12.5293 -12.4522 -12.4522 -12.2226 -12.2226 -12.1474 -12.1474 -7.3416 -7.3416 -7.1098 -7.1098 -7.0152 -7.0152 -2.1369 -2.1369 -1.0430 -1.0430 -0.8888 -0.8888 -0.6375 -0.6375 -0.4453 -0.4453 -0.2173 -0.2173 -0.1827 -0.1827 -0.0356 -0.0356 0.2381 0.2381 0.3624 0.3624 0.8475 0.8475 0.9444 0.9444 1.3324 1.3324 1.3841 1.3841 1.9087 1.9087 2.2807 2.2807 2.3057 2.3057 2.7910 2.7910 2.8191 2.8191 2.9322 2.9322 2.9465 2.9465 3.3842 3.3842 3.5129 3.5129 3.6471 3.6471 7.7385 7.7385 7.8169 7.8169 8.0832 8.0832 8.3546 8.3546 9.2603 9.2603 9.5807 9.5807 9.7702 9.7702 9.8380 9.8380 10.0760 10.0760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1961 ( 7574 PWs) bands (ev): -57.1033 -57.1033 -57.1032 -57.1032 -33.1970 -33.1970 -33.1964 -33.1964 -30.9372 -30.9372 -30.9361 -30.9361 -30.5721 -30.5721 -30.5718 -30.5718 -23.6476 -23.6476 -13.5087 -13.5087 -12.8788 -12.8788 -12.7470 -12.7470 -12.5744 -12.5744 -12.5226 -12.5226 -12.4498 -12.4498 -12.2224 -12.2224 -12.1489 -12.1489 -7.3425 -7.3425 -7.1091 -7.1091 -7.0220 -7.0220 -2.1398 -2.1398 -1.0503 -1.0503 -0.8093 -0.8093 -0.6977 -0.6977 -0.3656 -0.3656 -0.3157 -0.3157 -0.1389 -0.1389 -0.0886 -0.0886 0.2284 0.2284 0.3107 0.3107 0.7969 0.7969 0.9472 0.9472 1.4298 1.4298 1.4984 1.4984 1.9123 1.9123 2.1966 2.1966 2.3862 2.3862 2.7618 2.7618 2.8345 2.8345 2.9018 2.9018 2.9330 2.9330 3.3560 3.3560 3.5096 3.5096 3.6511 3.6511 7.7427 7.7427 7.8778 7.8778 8.0387 8.0387 8.3104 8.3104 9.3222 9.3222 9.5550 9.5550 9.8115 9.8115 9.9893 9.9893 10.1543 10.1543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3921 ( 7582 PWs) bands (ev): -57.1034 -57.1034 -57.1032 -57.1032 -33.1969 -33.1969 -33.1967 -33.1967 -30.9368 -30.9368 -30.9366 -30.9366 -30.5720 -30.5720 -30.5718 -30.5718 -23.6476 -23.6476 -13.5143 -13.5143 -12.8987 -12.8987 -12.7190 -12.7190 -12.5795 -12.5795 -12.5178 -12.5178 -12.4475 -12.4475 -12.2223 -12.2223 -12.1504 -12.1504 -7.3435 -7.3435 -7.1085 -7.1085 -7.0287 -7.0287 -2.1425 -2.1425 -1.0477 -1.0477 -0.7470 -0.7470 -0.7168 -0.7168 -0.3787 -0.3787 -0.3037 -0.3037 -0.1477 -0.1477 -0.1408 -0.1408 0.2249 0.2249 0.2570 0.2570 0.7692 0.7692 0.9364 0.9364 1.5331 1.5331 1.6236 1.6236 1.9176 1.9176 2.1885 2.1885 2.3061 2.3061 2.7932 2.7932 2.8257 2.8257 2.9060 2.9060 2.9122 2.9122 3.3244 3.3244 3.5000 3.5000 3.6542 3.6542 7.7631 7.7631 7.9250 7.9250 8.0071 8.0071 8.2481 8.2481 9.4455 9.4455 9.4773 9.4773 9.8624 9.8624 10.0286 10.0286 10.1194 10.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 7586 PWs) bands (ev): -57.1033 -57.1033 -57.1033 -57.1033 -33.1970 -33.1970 -33.1966 -33.1966 -30.9371 -30.9371 -30.9363 -30.9363 -30.5723 -30.5723 -30.5719 -30.5719 -23.6474 -23.6474 -13.3910 -13.3910 -12.8901 -12.8901 -12.7755 -12.7755 -12.5981 -12.5981 -12.5209 -12.5209 -12.4662 -12.4662 -12.2676 -12.2676 -12.1558 -12.1558 -7.3404 -7.3404 -7.1077 -7.1077 -7.0175 -7.0175 -2.1553 -2.1553 -1.1388 -1.1388 -0.9177 -0.9177 -0.7812 -0.7812 -0.5050 -0.5050 -0.3866 -0.3866 -0.2681 -0.2681 0.0535 0.0535 0.2227 0.2227 0.4410 0.4410 0.9982 0.9982 1.0397 1.0397 1.5296 1.5296 1.7424 1.7424 1.9547 1.9547 2.3414 2.3414 2.4013 2.4013 2.6531 2.6531 2.8237 2.8237 2.9016 2.9016 3.0832 3.0832 3.1543 3.1543 3.3848 3.3848 3.5570 3.5570 7.7749 7.7749 7.9118 7.9118 8.0489 8.0489 8.4453 8.4453 9.0755 9.0755 9.2811 9.2811 9.6618 9.6618 9.7944 9.7944 10.4404 10.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1961 ( 7594 PWs) bands (ev): -57.1034 -57.1034 -57.1033 -57.1033 -33.1969 -33.1969 -33.1967 -33.1967 -30.9370 -30.9370 -30.9365 -30.9365 -30.5723 -30.5723 -30.5719 -30.5719 -23.6474 -23.6474 -13.4003 -13.4003 -12.8924 -12.8924 -12.7695 -12.7695 -12.5923 -12.5923 -12.5196 -12.5196 -12.4641 -12.4641 -12.2667 -12.2667 -12.1571 -12.1571 -7.3412 -7.3412 -7.1070 -7.1070 -7.0238 -7.0238 -2.1495 -2.1495 -1.2359 -1.2359 -0.9241 -0.9241 -0.7954 -0.7954 -0.4036 -0.4036 -0.3046 -0.3046 -0.2105 -0.2105 0.0046 0.0046 0.1736 0.1736 0.3690 0.3690 0.9450 0.9450 1.0348 1.0348 1.6062 1.6062 1.8376 1.8376 2.0306 2.0306 2.3025 2.3025 2.3905 2.3905 2.7174 2.7174 2.7864 2.7864 2.8178 2.8178 3.0612 3.0612 3.1149 3.1149 3.4028 3.4028 3.5620 3.5620 7.7685 7.7685 7.9419 7.9419 8.0303 8.0303 8.3840 8.3840 9.0668 9.0668 9.3373 9.3373 9.6762 9.6762 9.8577 9.8577 10.4374 10.4374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3921 ( 7584 PWs) bands (ev): -57.1033 -57.1033 -57.1033 -57.1033 -33.1968 -33.1968 -33.1967 -33.1967 -30.9368 -30.9368 -30.9367 -30.9367 -30.5722 -30.5722 -30.5719 -30.5719 -23.6474 -23.6474 -13.4111 -13.4111 -12.8631 -12.8631 -12.8018 -12.8018 -12.5823 -12.5823 -12.5143 -12.5143 -12.4618 -12.4618 -12.2654 -12.2654 -12.1585 -12.1585 -7.3421 -7.3421 -7.1062 -7.1062 -7.0301 -7.0301 -2.1535 -2.1535 -1.2710 -1.2710 -0.9284 -0.9284 -0.8292 -0.8292 -0.3343 -0.3343 -0.2076 -0.2076 -0.1109 -0.1109 -0.0677 -0.0677 0.0709 0.0709 0.3069 0.3069 0.9123 0.9123 1.0086 1.0086 1.7807 1.7807 1.8780 1.8780 2.1274 2.1274 2.2129 2.2129 2.4329 2.4329 2.6141 2.6141 2.7301 2.7301 2.8605 2.8605 3.0455 3.0455 3.1129 3.1129 3.3916 3.3916 3.5532 3.5532 7.8016 7.8016 7.8815 7.8815 8.0818 8.0818 8.3031 8.3031 9.1024 9.1024 9.3548 9.3548 9.6941 9.6941 9.9203 9.9203 10.4265 10.4265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 7596 PWs) bands (ev): -57.1033 -57.1033 -57.1033 -57.1033 -33.1968 -33.1968 -33.1967 -33.1967 -30.9368 -30.9368 -30.9366 -30.9366 -30.5724 -30.5724 -30.5719 -30.5719 -23.6473 -23.6473 -13.3457 -13.3457 -12.8510 -12.8510 -12.8462 -12.8462 -12.5931 -12.5931 -12.5232 -12.5232 -12.4860 -12.4860 -12.2310 -12.2310 -12.1920 -12.1920 -7.3396 -7.3396 -7.1069 -7.1069 -7.0184 -7.0184 -2.1653 -2.1653 -1.1296 -1.1296 -0.8718 -0.8718 -0.8593 -0.8593 -0.5613 -0.5613 -0.4241 -0.4241 -0.4073 -0.4073 0.1523 0.1523 0.1588 0.1588 0.4614 0.4614 1.1628 1.1628 1.1690 1.1690 1.7576 1.7576 1.8069 1.8069 1.8322 1.8322 2.0639 2.0639 2.5630 2.5630 2.7056 2.7056 2.7419 2.7419 2.9448 2.9448 2.9558 2.9558 3.2694 3.2694 3.4123 3.4123 3.4176 3.4176 7.8672 7.8672 7.9226 7.9226 7.9958 7.9958 8.4217 8.4217 9.1901 9.1901 9.3185 9.3185 9.4800 9.4800 9.5430 9.5430 10.5470 10.5477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1961 ( 7575 PWs) bands (ev): -57.1032 -57.1032 -57.1032 -57.1032 -33.1968 -33.1968 -33.1967 -33.1967 -30.9368 -30.9368 -30.9366 -30.9366 -30.5724 -30.5724 -30.5719 -30.5719 -23.6473 -23.6473 -13.3569 -13.3569 -12.8484 -12.8484 -12.8439 -12.8439 -12.5806 -12.5806 -12.5264 -12.5264 -12.4859 -12.4859 -12.2306 -12.2306 -12.1920 -12.1920 -7.3404 -7.3404 -7.1061 -7.1061 -7.0246 -7.0246 -2.1513 -2.1513 -1.2403 -1.2403 -0.9426 -0.9426 -0.9306 -0.9306 -0.3728 -0.3728 -0.3107 -0.3107 -0.2878 -0.2878 0.1165 0.1165 0.1186 0.1186 0.3246 0.3246 1.1082 1.1082 1.1156 1.1156 1.8942 1.8942 1.8956 1.8956 1.9200 1.9200 2.0839 2.0839 2.4681 2.4681 2.7352 2.7352 2.7715 2.7715 2.8630 2.8630 2.8759 2.8759 3.2521 3.2521 3.4237 3.4237 3.4290 3.4290 7.9022 7.9022 7.9318 7.9318 7.9749 7.9749 8.3378 8.3378 9.0864 9.0864 9.4284 9.4284 9.5500 9.5500 9.6114 9.6114 10.5719 10.5719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3921 ( 7578 PWs) bands (ev): -57.1032 -57.1032 -57.1032 -57.1032 -33.1968 -33.1968 -33.1967 -33.1967 -30.9368 -30.9368 -30.9366 -30.9366 -30.5724 -30.5724 -30.5719 -30.5719 -23.6473 -23.6473 -13.3677 -13.3677 -12.8457 -12.8457 -12.8417 -12.8417 -12.5694 -12.5694 -12.5297 -12.5297 -12.4851 -12.4851 -12.2303 -12.2303 -12.1920 -12.1920 -7.3412 -7.3412 -7.1053 -7.1053 -7.0308 -7.0308 -2.1362 -2.1362 -1.3244 -1.3244 -0.9967 -0.9967 -0.9846 -0.9846 -0.1941 -0.1941 -0.1674 -0.1674 -0.1091 -0.1091 0.0526 0.0526 0.0606 0.0606 0.1002 0.1002 1.0614 1.0614 1.0692 1.0692 1.9854 1.9854 2.0007 2.0007 2.0637 2.0637 2.1808 2.1808 2.2656 2.2656 2.7325 2.7325 2.7519 2.7519 2.8124 2.8124 2.8451 2.8451 3.2344 3.2344 3.4261 3.4261 3.4323 3.4323 7.8835 7.8835 7.9541 7.9541 8.0395 8.0395 8.2103 8.2103 9.0265 9.0265 9.4943 9.4943 9.6220 9.6220 9.6816 9.6816 10.5974 10.5984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1961 ( 7580 PWs) bands (ev): -57.1034 -57.1034 -57.1032 -57.1032 -33.1971 -33.1971 -33.1963 -33.1963 -30.9374 -30.9374 -30.9359 -30.9359 -30.5719 -30.5719 -30.5716 -30.5716 -23.6479 -23.6479 -13.5914 -13.5914 -12.9145 -12.9145 -12.7028 -12.7028 -12.5774 -12.5774 -12.4899 -12.4899 -12.4427 -12.4427 -12.1887 -12.1887 -12.1364 -12.1364 -7.3436 -7.3436 -7.1111 -7.1111 -7.0201 -7.0201 -2.1323 -2.1323 -0.8285 -0.8285 -0.6407 -0.6407 -0.5452 -0.5452 -0.3600 -0.3600 -0.2595 -0.2595 -0.2494 -0.2494 -0.0296 -0.0296 0.1400 0.1400 0.3636 0.3636 0.4782 0.4782 0.7699 0.7699 1.3202 1.3202 1.5506 1.5506 1.8034 1.8034 1.9476 1.9476 2.1367 2.1367 2.7715 2.7715 2.8165 2.8165 2.9730 2.9730 3.2019 3.2019 3.4449 3.4449 3.4993 3.4993 3.8120 3.8120 7.7337 7.7337 7.8027 7.8027 8.0602 8.0602 8.2160 8.2160 9.5626 9.5626 9.7121 9.7121 9.8374 9.8374 9.8918 9.8918 9.9957 9.9957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1961 ( 7590 PWs) bands (ev): -57.1034 -57.1034 -57.1032 -57.1032 -33.1970 -33.1970 -33.1965 -33.1965 -30.9372 -30.9372 -30.9362 -30.9362 -30.5721 -30.5721 -30.5719 -30.5719 -23.6476 -23.6476 -13.4778 -13.4778 -12.8431 -12.8431 -12.7978 -12.7978 -12.5796 -12.5796 -12.5169 -12.5169 -12.4421 -12.4421 -12.2583 -12.2583 -12.1401 -12.1401 -7.3423 -7.3423 -7.1085 -7.1085 -7.0226 -7.0226 -2.1619 -2.1619 -1.0653 -1.0653 -0.8091 -0.8091 -0.6038 -0.6038 -0.5094 -0.5094 -0.4667 -0.4667 -0.1007 -0.1007 -0.0058 -0.0058 0.1200 0.1200 0.4483 0.4483 0.7136 0.7136 0.9619 0.9619 1.5337 1.5337 1.6851 1.6851 1.9197 1.9197 2.2467 2.2467 2.4015 2.4015 2.7277 2.7277 2.7820 2.7820 2.9285 2.9285 2.9727 2.9727 3.3103 3.3103 3.4174 3.4174 3.6283 3.6283 7.7467 7.7467 7.9271 7.9271 7.9728 7.9728 8.3792 8.3792 9.3100 9.3100 9.3614 9.3614 9.7581 9.7581 10.0886 10.0886 10.1974 10.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1961 ( 7594 PWs) bands (ev): -57.1034 -57.1034 -57.1033 -57.1033 -33.1970 -33.1970 -33.1967 -33.1967 -30.9370 -30.9370 -30.9365 -30.9365 -30.5723 -30.5723 -30.5719 -30.5719 -23.6474 -23.6474 -13.4021 -13.4021 -12.8588 -12.8588 -12.8089 -12.8089 -12.5883 -12.5883 -12.5159 -12.5159 -12.4642 -12.4642 -12.2664 -12.2664 -12.1573 -12.1573 -7.3412 -7.3412 -7.1070 -7.1070 -7.0238 -7.0238 -2.1591 -2.1591 -1.1999 -1.1999 -0.9055 -0.9055 -0.7901 -0.7901 -0.4540 -0.4540 -0.3914 -0.3914 -0.1161 -0.1161 -0.0074 -0.0074 0.1721 0.1721 0.3624 0.3624 0.9173 0.9173 1.0628 1.0628 1.6708 1.6708 1.7903 1.7903 2.0178 2.0178 2.3360 2.3360 2.4187 2.4187 2.5869 2.5869 2.7814 2.7814 2.8983 2.8983 3.0723 3.0723 3.1350 3.1350 3.3812 3.3812 3.5521 3.5521 7.8052 7.8052 7.9000 7.9000 8.0288 8.0288 8.3879 8.3879 9.1349 9.1349 9.2807 9.2807 9.6601 9.6601 9.8733 9.8733 10.4192 10.4192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3908 ev ! total energy = -603.01968629 Ry Harris-Foulkes estimate = -603.01968629 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -346.79730213 Ry hartree contribution = 207.72175636 Ry xc contribution = -112.68471252 Ry ewald contribution = -351.25942800 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file KAlxMoO4x2.save init_run : 3.09s CPU 3.21s WALL ( 1 calls) electrons : 135.95s CPU 137.35s WALL ( 1 calls) Called by init_run: wfcinit : 2.52s CPU 2.57s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 116.05s CPU 117.29s WALL ( 15 calls) sum_band : 17.28s CPU 17.41s WALL ( 15 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.12s WALL ( 16 calls) newd : 2.44s CPU 2.50s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.42s WALL ( 744 calls) cegterg : 111.56s CPU 112.66s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.04s CPU 2.03s WALL ( 360 calls) addusdens : 2.29s CPU 2.30s WALL ( 15 calls) Called by *egterg: h_psi : 62.32s CPU 62.95s WALL ( 1581 calls) s_psi : 6.47s CPU 6.53s WALL ( 1581 calls) g_psi : 0.15s CPU 0.17s WALL ( 1197 calls) cdiaghg : 29.16s CPU 29.46s WALL ( 1557 calls) cegterg:over : 5.24s CPU 5.29s WALL ( 1197 calls) cegterg:upda : 4.47s CPU 4.53s WALL ( 1197 calls) cegterg:last : 1.56s CPU 1.59s WALL ( 360 calls) cdiaghg:chol : 1.81s CPU 1.81s WALL ( 1557 calls) cdiaghg:inve : 1.35s CPU 1.32s WALL ( 1557 calls) cdiaghg:para : 2.40s CPU 2.36s WALL ( 3114 calls) Called by h_psi: h_psi:vloc : 49.67s CPU 50.27s WALL ( 1581 calls) h_psi:vnl : 12.38s CPU 12.43s WALL ( 1581 calls) add_vuspsi : 6.25s CPU 6.29s WALL ( 1581 calls) General routines calbec : 8.37s CPU 8.40s WALL ( 1941 calls) fft : 0.26s CPU 0.25s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 54.10s CPU 54.51s WALL ( 489156 calls) interpolate : 0.11s CPU 0.10s WALL ( 124 calls) Parallel routines fft_scatter : 19.64s CPU 19.96s WALL ( 489760 calls) PWSCF : 2m24.99s CPU 2m28.28s WALL This run was terminated on: 19:30: 2 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=