Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:27:27 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 27 7 3754 2159 313 Max 41 28 8 3765 2190 330 Sum 2881 1997 553 270621 156541 23145 bravais-lattice index = 14 lattice parameter (alat) = 7.2078 a.u. unit-cell volume = 2112.9264 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 67.0000 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)= 7.207793 celldm(2)= 1.810786 celldm(3)= 3.116092 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.810786 0.000000 ) a(3) = ( 0.000000 0.000000 3.116092 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.552246 -0.000000 ) b(3) = ( 0.000000 0.000000 0.320915 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) Mg 10.00 24.30500 Mg( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1069716), wk = 0.0370370 k( 3) = ( 0.0000000 0.1840821 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1840821 0.1069716), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1069716), wk = 0.0740741 k( 7) = ( 0.1666667 0.1840821 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1840821 0.1069716), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1069716), wk = 0.0740741 k( 11) = ( 0.3333333 0.1840821 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1840821 0.1069716), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1069716), wk = 0.0370370 k( 15) = ( -0.5000000 0.1840821 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1840821 0.1069716), wk = 0.0370370 k( 17) = ( 0.0000000 0.1840821 -0.1069716), wk = 0.0370370 k( 18) = ( -0.1666667 0.1840821 -0.1069716), wk = 0.0740741 k( 19) = ( -0.3333333 0.1840821 -0.1069716), wk = 0.0740741 k( 20) = ( 0.5000000 0.1840821 -0.1069716), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 18) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 20) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 270621 G-vectors FFT dimensions: ( 45, 81, 144) Smooth grid: 156541 G-vectors FFT dimensions: ( 40, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.15 Mb ( 562, 134) NL pseudopotentials 1.53 Mb ( 281, 356) Each V/rho on FFT grid 0.11 Mb ( 7290) Each G-vector array 0.03 Mb ( 3758) G-vector shells 0.01 Mb ( 1899) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.60 Mb ( 562, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.46 Mb ( 356, 2, 134) Arrays for rho mixing 0.89 Mb ( 7290, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 111.97293, renormalised to 112.00000 Starting wfc are 124 randomized atomic wfcs + 10 random wfc total cpu time spent up to now is 6.5 secs per-process dynamical memory: 64.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 3.0 total cpu time spent up to now is 38.9 secs total energy = -921.30078201 Ry Harris-Foulkes estimate = -921.55862697 Ry estimated scf accuracy < 0.42395865 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 4.8 total cpu time spent up to now is 56.7 secs total energy = -921.40795328 Ry Harris-Foulkes estimate = -921.47002015 Ry estimated scf accuracy < 0.11706706 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 4.2 total cpu time spent up to now is 73.4 secs total energy = -921.43444289 Ry Harris-Foulkes estimate = -921.43566312 Ry estimated scf accuracy < 0.00480044 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-06, avg # of iterations = 8.8 total cpu time spent up to now is 95.8 secs total energy = -921.43558895 Ry Harris-Foulkes estimate = -921.43587729 Ry estimated scf accuracy < 0.00094330 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-07, avg # of iterations = 2.8 total cpu time spent up to now is 111.2 secs total energy = -921.43580919 Ry Harris-Foulkes estimate = -921.43580761 Ry estimated scf accuracy < 0.00001395 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 3.4 total cpu time spent up to now is 127.1 secs total energy = -921.43581642 Ry Harris-Foulkes estimate = -921.43581595 Ry estimated scf accuracy < 0.00000150 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 2.0 total cpu time spent up to now is 141.6 secs total energy = -921.43581689 Ry Harris-Foulkes estimate = -921.43581684 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-11, avg # of iterations = 2.8 total cpu time spent up to now is 157.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19563 PWs) bands (ev): -72.2530 -72.2530 -72.2529 -72.2529 -47.4717 -47.4717 -47.4716 -47.4716 -47.4711 -47.4711 -47.4711 -47.4711 -39.1997 -39.1997 -39.1996 -39.1996 -38.9155 -38.9155 -38.9154 -38.9154 -38.9060 -38.9060 -38.9059 -38.9059 -19.5212 -19.5212 -19.5207 -19.5207 -19.5148 -19.5148 -19.5141 -19.5141 -19.3469 -19.3469 -19.3462 -19.3462 -19.3415 -19.3415 -19.3401 -19.3401 -19.3390 -19.3390 -19.3387 -19.3387 -19.3305 -19.3305 -19.3302 -19.3302 -11.6411 -11.6411 -11.4256 -11.4256 -11.2954 -11.2954 -11.1535 -11.1535 -11.0643 -11.0643 -10.9773 -10.9773 -10.9765 -10.9765 -10.9617 -10.9617 -1.3560 -1.3560 -1.1202 -1.1202 -0.7448 -0.7448 -0.4733 -0.4733 -0.3492 -0.3492 0.0338 0.0338 0.0394 0.0394 0.1904 0.1904 0.4160 0.4160 0.5386 0.5386 0.7494 0.7494 0.9738 0.9738 0.9988 0.9988 1.0043 1.0043 1.0721 1.0721 1.1121 1.1121 1.1572 1.1572 1.2237 1.2237 1.3416 1.3416 1.3484 1.3484 1.4072 1.4072 1.5081 1.5081 1.5756 1.5756 1.6427 1.6427 6.5013 6.5013 7.8629 7.8629 8.6575 8.6575 8.8707 8.8707 9.0671 9.0671 9.2193 9.2193 9.8717 9.8717 9.9337 9.9337 10.2494 10.2494 10.2536 10.2536 10.4105 10.4105 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1070 ( 19596 PWs) bands (ev): -72.2530 -72.2530 -72.2529 -72.2529 -47.4717 -47.4717 -47.4716 -47.4716 -47.4711 -47.4711 -47.4711 -47.4711 -39.1997 -39.1997 -39.1997 -39.1997 -38.9155 -38.9155 -38.9155 -38.9155 -38.9060 -38.9060 -38.9059 -38.9059 -19.5211 -19.5211 -19.5208 -19.5208 -19.5146 -19.5146 -19.5143 -19.5143 -19.3468 -19.3468 -19.3464 -19.3464 -19.3411 -19.3411 -19.3405 -19.3405 -19.3389 -19.3389 -19.3387 -19.3387 -19.3305 -19.3305 -19.3303 -19.3303 -11.6074 -11.6074 -11.5153 -11.5153 -11.1929 -11.1929 -11.1393 -11.1393 -11.0939 -11.0939 -11.0567 -11.0567 -10.9531 -10.9531 -10.9369 -10.9369 -1.2860 -1.2860 -1.1591 -1.1591 -0.6511 -0.6511 -0.5700 -0.5700 -0.4623 -0.4623 -0.2878 -0.2878 0.2531 0.2531 0.3901 0.3901 0.5687 0.5687 0.6660 0.6660 0.7321 0.7321 0.8157 0.8157 0.8835 0.8835 1.0281 1.0281 1.0445 1.0445 1.1910 1.1910 1.2088 1.2088 1.2819 1.2819 1.3148 1.3148 1.3762 1.3762 1.4109 1.4109 1.4559 1.4559 1.4924 1.4924 1.5663 1.5663 6.7835 6.7835 7.4267 7.4267 8.7269 8.7269 8.8779 8.8779 9.2171 9.2171 9.2788 9.2788 9.8738 9.8739 9.9108 9.9108 10.0718 10.0718 10.1584 10.1584 10.4449 10.4453 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1841-0.0000 ( 19622 PWs) bands (ev): -72.2530 -72.2530 -72.2529 -72.2529 -47.4715 -47.4715 -47.4715 -47.4715 -47.4712 -47.4712 -47.4712 -47.4712 -39.1998 -39.1998 -39.1997 -39.1997 -38.9155 -38.9155 -38.9155 -38.9155 -38.9060 -38.9060 -38.9060 -38.9060 -19.5196 -19.5196 -19.5191 -19.5191 -19.5164 -19.5164 -19.5158 -19.5158 -19.3453 -19.3453 -19.3446 -19.3446 -19.3422 -19.3422 -19.3414 -19.3414 -19.3375 -19.3375 -19.3370 -19.3370 -19.3331 -19.3331 -19.3326 -19.3326 -11.5578 -11.5578 -11.4234 -11.4234 -11.2370 -11.2370 -11.2118 -11.2118 -11.1238 -11.1238 -11.0800 -11.0800 -10.9538 -10.9538 -10.9278 -10.9278 -1.1818 -1.1818 -1.0459 -1.0459 -0.6163 -0.6163 -0.3485 -0.3485 -0.2085 -0.2085 -0.0657 -0.0657 0.1961 0.1961 0.2082 0.2082 0.4001 0.4001 0.5084 0.5084 0.6165 0.6165 0.7283 0.7283 0.8358 0.8358 0.9705 0.9705 0.9788 0.9788 0.9973 0.9973 1.1790 1.1790 1.2273 1.2273 1.3151 1.3151 1.3896 1.3896 1.4482 1.4482 1.4560 1.4560 1.4656 1.4656 1.5553 1.5553 7.1834 7.1834 7.9728 7.9728 8.4894 8.4894 8.6000 8.6000 8.8637 8.8637 9.1209 9.1209 9.3165 9.3165 9.5400 9.5400 9.9561 9.9561 10.3153 10.3153 10.4483 10.4483 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1841 0.1070 ( 19579 PWs) bands (ev): -72.2530 -72.2530 -72.2529 -72.2529 -47.4715 -47.4715 -47.4715 -47.4715 -47.4712 -47.4712 -47.4712 -47.4712 -39.1997 -39.1997 -39.1997 -39.1997 -38.9155 -38.9155 -38.9154 -38.9154 -38.9060 -38.9060 -38.9059 -38.9059 -19.5195 -19.5195 -19.5192 -19.5192 -19.5162 -19.5162 -19.5159 -19.5159 -19.3451 -19.3451 -19.3448 -19.3448 -19.3420 -19.3420 -19.3416 -19.3416 -19.3373 -19.3373 -19.3370 -19.3370 -19.3329 -19.3329 -19.3327 -19.3327 -11.5313 -11.5313 -11.4662 -11.4662 -11.2446 -11.2446 -11.2014 -11.2014 -11.1135 -11.1135 -11.0511 -11.0511 -10.9675 -10.9675 -10.9399 -10.9399 -1.1316 -1.1316 -1.0560 -1.0560 -0.5541 -0.5541 -0.4294 -0.4294 -0.3005 -0.3005 -0.2629 -0.2629 0.2345 0.2345 0.3739 0.3739 0.5404 0.5404 0.5832 0.5832 0.6424 0.6424 0.6995 0.6995 0.8712 0.8712 0.9308 0.9308 0.9563 0.9563 0.9923 0.9923 1.2122 1.2122 1.2302 1.2302 1.2781 1.2781 1.3038 1.3038 1.4145 1.4145 1.4363 1.4363 1.4857 1.4857 1.5452 1.5452 7.3882 7.3882 7.8138 7.8138 8.4721 8.4721 8.6734 8.6734 8.7418 8.7418 8.9701 8.9701 9.4808 9.4808 9.5657 9.5657 9.8770 9.8770 10.1121 10.1121 10.5369 10.5369 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 19553 PWs) bands (ev): -72.2530 -72.2530 -72.2529 -72.2529 -47.4715 -47.4715 -47.4715 -47.4715 -47.4710 -47.4710 -47.4710 -47.4710 -39.1998 -39.1998 -39.1998 -39.1998 -38.9156 -38.9156 -38.9156 -38.9156 -38.9060 -38.9060 -38.9060 -38.9060 -19.5220 -19.5220 -19.5212 -19.5212 -19.5164 -19.5164 -19.5157 -19.5157 -19.3466 -19.3466 -19.3450 -19.3450 -19.3442 -19.3442 -19.3427 -19.3427 -19.3414 -19.3414 -19.3408 -19.3408 -19.3310 -19.3310 -19.3307 -19.3307 -11.5618 -11.5618 -11.3718 -11.3718 -11.2458 -11.2458 -11.1128 -11.1128 -11.0366 -11.0366 -10.9766 -10.9766 -10.9612 -10.9612 -10.9436 -10.9436 -1.2283 -1.2283 -1.0670 -1.0670 -0.6124 -0.6124 -0.4055 -0.4055 -0.3132 -0.3132 -0.2348 -0.2348 -0.0512 -0.0512 -0.0117 -0.0117 0.1870 0.1870 0.2908 0.2908 0.6285 0.6285 0.7336 0.7336 0.8386 0.8386 0.8810 0.8810 0.9181 0.9181 0.9330 0.9330 0.9990 0.9990 1.1513 1.1513 1.1868 1.1868 1.2677 1.2677 1.3459 1.3459 1.4747 1.4747 1.5299 1.5299 1.5711 1.5711 7.1590 7.1590 8.2486 8.2486 9.0993 9.0993 9.1423 9.1423 9.2859 9.2859 9.6881 9.6881 9.7669 9.7669 10.0333 10.0333 10.1808 10.1808 10.5311 10.5312 10.6888 10.6888 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1070 ( 19575 PWs) bands (ev): -72.2530 -72.2530 -72.2529 -72.2529 -47.4715 -47.4715 -47.4715 -47.4715 -47.4710 -47.4710 -47.4710 -47.4710 -39.1998 -39.1998 -39.1998 -39.1998 -38.9156 -38.9156 -38.9156 -38.9156 -38.9061 -38.9061 -38.9060 -38.9060 -19.5220 -19.5220 -19.5213 -19.5213 -19.5163 -19.5163 -19.5159 -19.5159 -19.3466 -19.3466 -19.3453 -19.3453 -19.3439 -19.3439 -19.3427 -19.3427 -19.3414 -19.3414 -19.3409 -19.3409 -19.3310 -19.3310 -19.3307 -19.3307 -11.5314 -11.5314 -11.4493 -11.4493 -11.1577 -11.1577 -11.1010 -11.1010 -11.0619 -11.0619 -11.0392 -11.0392 -10.9414 -10.9414 -10.9284 -10.9284 -1.1834 -1.1834 -1.0999 -1.0999 -0.5655 -0.5655 -0.4576 -0.4576 -0.3981 -0.3981 -0.3887 -0.3887 0.0960 0.0960 0.1310 0.1310 0.3405 0.3405 0.3556 0.3556 0.5482 0.5482 0.6517 0.6517 0.6708 0.6708 0.7780 0.7780 0.8806 0.8806 0.9515 0.9515 1.1101 1.1101 1.1202 1.1202 1.2007 1.2007 1.2624 1.2624 1.4518 1.4518 1.4776 1.4776 1.5201 1.5201 1.5602 1.5602 7.3512 7.3512 7.8494 7.8494 9.0327 9.0327 9.0660 9.0660 9.6412 9.6412 9.7510 9.7510 9.8826 9.8826 10.0164 10.0164 10.3755 10.3755 10.4187 10.4187 10.4681 10.4681 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1841-0.0000 ( 19594 PWs) bands (ev): -72.2530 -72.2530 -72.2529 -72.2529 -47.4714 -47.4714 -47.4714 -47.4714 -47.4711 -47.4711 -47.4711 -47.4711 -39.1999 -39.1999 -39.1998 -39.1998 -38.9157 -38.9157 -38.9156 -38.9156 -38.9061 -38.9061 -38.9060 -38.9060 -19.5207 -19.5207 -19.5201 -19.5201 -19.5176 -19.5176 -19.5170 -19.5170 -19.3465 -19.3465 -19.3458 -19.3458 -19.3430 -19.3430 -19.3424 -19.3424 -19.3394 -19.3394 -19.3388 -19.3388 -19.3336 -19.3336 -19.3333 -19.3333 -11.4838 -11.4838 -11.3628 -11.3628 -11.1928 -11.1928 -11.1728 -11.1728 -11.0931 -11.0931 -11.0500 -11.0500 -10.9522 -10.9522 -10.9207 -10.9207 -1.0790 -1.0790 -0.9729 -0.9729 -0.5442 -0.5442 -0.2873 -0.2873 -0.2089 -0.2089 -0.1820 -0.1820 -0.0126 -0.0126 0.0635 0.0635 0.1846 0.1846 0.3045 0.3045 0.5446 0.5446 0.5834 0.5834 0.7088 0.7088 0.7966 0.7966 0.8113 0.8113 0.9541 0.9541 1.0430 1.0430 1.0753 1.0753 1.1237 1.1237 1.1578 1.1578 1.3330 1.3330 1.3945 1.3945 1.4783 1.4783 1.4866 1.4866 7.7241 7.7241 8.3361 8.3361 8.9125 8.9125 9.0024 9.0024 9.1365 9.1365 9.5148 9.5148 9.6472 9.6472 9.8846 9.8846 10.2744 10.2744 10.6206 10.6206 10.6286 10.6287 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1841 0.1070 ( 19582 PWs) bands (ev): -72.2530 -72.2530 -72.2529 -72.2529 -47.4714 -47.4714 -47.4714 -47.4714 -47.4711 -47.4711 -47.4711 -47.4711 -39.1999 -39.1999 -39.1998 -39.1998 -38.9157 -38.9157 -38.9156 -38.9156 -38.9061 -38.9061 -38.9060 -38.9060 -19.5207 -19.5207 -19.5202 -19.5202 -19.5174 -19.5174 -19.5171 -19.5171 -19.3464 -19.3464 -19.3459 -19.3459 -19.3429 -19.3429 -19.3425 -19.3425 -19.3392 -19.3392 -19.3389 -19.3389 -19.3335 -19.3335 -19.3333 -19.3333 -11.4600 -11.4600 -11.4016 -11.4016 -11.1981 -11.1981 -11.1608 -11.1608 -11.0858 -11.0858 -11.0295 -11.0295 -10.9600 -10.9600 -10.9326 -10.9326 -1.0546 -1.0546 -1.0011 -1.0011 -0.4926 -0.4926 -0.3718 -0.3718 -0.2614 -0.2614 -0.2274 -0.2274 0.1094 0.1094 0.1342 0.1342 0.2782 0.2782 0.3377 0.3377 0.4672 0.4672 0.5066 0.5066 0.6830 0.6830 0.7753 0.7753 0.8141 0.8141 0.8664 0.8664 0.9931 0.9931 1.0693 1.0693 1.2049 1.2049 1.2377 1.2377 1.3195 1.3195 1.3793 1.3793 1.4737 1.4737 1.5183 1.5183 7.8657 7.8657 8.1887 8.1887 8.8165 8.8165 8.9664 8.9664 9.1554 9.1554 9.3160 9.3160 9.8824 9.8824 10.0149 10.0149 10.2657 10.2657 10.4824 10.4824 10.6340 10.6340 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 19501 PWs) bands (ev): -72.2530 -72.2530 -72.2528 -72.2528 -47.4713 -47.4713 -47.4712 -47.4712 -47.4707 -47.4707 -47.4707 -47.4707 -39.2000 -39.2000 -39.2000 -39.2000 -38.9159 -38.9159 -38.9159 -38.9159 -38.9062 -38.9062 -38.9061 -38.9061 -19.5234 -19.5234 -19.5227 -19.5227 -19.5200 -19.5200 -19.5194 -19.5194 -19.3510 -19.3510 -19.3500 -19.3500 -19.3473 -19.3473 -19.3466 -19.3466 -19.3421 -19.3421 -19.3413 -19.3413 -19.3306 -19.3306 -19.3304 -19.3304 -11.3663 -11.3663 -11.2539 -11.2539 -11.1390 -11.1390 -11.0217 -11.0217 -11.0100 -11.0100 -10.9848 -10.9848 -10.9349 -10.9349 -10.9144 -10.9144 -1.1919 -1.1919 -0.9611 -0.9611 -0.7049 -0.7049 -0.5692 -0.5692 -0.5084 -0.5084 -0.4841 -0.4841 -0.2253 -0.2253 -0.1945 -0.1945 -0.1525 -0.1525 0.1290 0.1290 0.3001 0.3001 0.4275 0.4275 0.4668 0.4668 0.5108 0.5108 0.5599 0.5599 0.9534 0.9534 1.0056 1.0056 1.0235 1.0235 1.0714 1.0714 1.1707 1.1707 1.3439 1.3439 1.4047 1.4047 1.4539 1.4539 1.4849 1.4849 8.0865 8.0865 8.3937 8.3937 8.7195 8.7195 8.9207 8.9207 9.1665 9.1665 9.4635 9.4635 10.3753 10.3753 10.3863 10.3863 10.5287 10.5287 10.6456 10.6456 10.7596 10.7596 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1070 ( 19544 PWs) bands (ev): -72.2530 -72.2530 -72.2528 -72.2528 -47.4713 -47.4713 -47.4713 -47.4713 -47.4707 -47.4707 -47.4707 -47.4707 -39.2001 -39.2001 -39.2000 -39.2000 -38.9160 -38.9160 -38.9160 -38.9160 -38.9062 -38.9062 -38.9062 -38.9062 -19.5234 -19.5234 -19.5228 -19.5228 -19.5199 -19.5199 -19.5196 -19.5196 -19.3509 -19.3509 -19.3502 -19.3502 -19.3473 -19.3473 -19.3466 -19.3466 -19.3421 -19.3421 -19.3414 -19.3414 -19.3307 -19.3307 -19.3305 -19.3305 -11.3466 -11.3466 -11.2955 -11.2955 -11.0946 -11.0946 -11.0368 -11.0368 -11.0125 -11.0125 -10.9964 -10.9964 -10.9261 -10.9261 -10.9165 -10.9165 -1.1528 -1.1528 -1.0427 -1.0427 -0.7013 -0.7013 -0.6294 -0.6294 -0.4527 -0.4527 -0.3761 -0.3761 -0.2580 -0.2580 -0.1772 -0.1772 -0.0874 -0.0874 0.0632 0.0632 0.2297 0.2297 0.3775 0.3775 0.4067 0.4067 0.5450 0.5450 0.7095 0.7095 0.8665 0.8665 0.9422 0.9422 1.0642 1.0642 1.1241 1.1241 1.1554 1.1554 1.3341 1.3341 1.4109 1.4109 1.4690 1.4690 1.4961 1.4961 8.1724 8.1724 8.3260 8.3260 8.6583 8.6583 8.6765 8.6765 9.5791 9.5791 9.6144 9.6144 10.0719 10.0719 10.3478 10.3479 10.5046 10.5046 10.5503 10.5503 10.6503 10.6503 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1841-0.0000 ( 19574 PWs) bands (ev): -72.2530 -72.2530 -72.2528 -72.2528 -47.4711 -47.4711 -47.4711 -47.4711 -47.4709 -47.4709 -47.4709 -47.4709 -39.2001 -39.2001 -39.2001 -39.2001 -38.9161 -38.9161 -38.9160 -38.9160 -38.9062 -38.9062 -38.9062 -38.9062 -19.5228 -19.5228 -19.5223 -19.5223 -19.5204 -19.5204 -19.5200 -19.5200 -19.3510 -19.3510 -19.3504 -19.3504 -19.3478 -19.3478 -19.3474 -19.3474 -19.3389 -19.3389 -19.3385 -19.3385 -19.3332 -19.3332 -19.3330 -19.3330 -11.3026 -11.3026 -11.2244 -11.2244 -11.0971 -11.0971 -11.0866 -11.0866 -11.0349 -11.0349 -10.9889 -10.9889 -10.9789 -10.9789 -10.9261 -10.9261 -1.0922 -1.0922 -0.9611 -0.9611 -0.5902 -0.5902 -0.5783 -0.5783 -0.3844 -0.3844 -0.3049 -0.3049 -0.2647 -0.2647 -0.2060 -0.2060 -0.1279 -0.1279 0.0443 0.0443 0.2741 0.2741 0.3807 0.3807 0.5406 0.5406 0.7185 0.7185 0.7567 0.7567 0.7663 0.7663 0.8398 0.8398 0.9444 0.9444 1.0118 1.0118 1.1342 1.1342 1.1879 1.1879 1.2605 1.2605 1.2957 1.2957 1.4339 1.4339 8.3312 8.3312 8.4988 8.4988 8.9029 8.9029 9.0479 9.0479 9.5635 9.5635 9.8763 9.8763 10.1227 10.1227 10.2265 10.2265 10.4296 10.4296 10.4653 10.4654 10.5515 10.5515 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1841 0.1070 ( 19550 PWs) bands (ev): -72.2530 -72.2530 -72.2528 -72.2528 -47.4711 -47.4711 -47.4711 -47.4711 -47.4709 -47.4709 -47.4708 -47.4708 -39.2001 -39.2001 -39.2000 -39.2000 -38.9160 -38.9160 -38.9160 -38.9160 -38.9062 -38.9062 -38.9061 -38.9061 -19.5227 -19.5227 -19.5223 -19.5223 -19.5203 -19.5203 -19.5201 -19.5201 -19.3509 -19.3509 -19.3505 -19.3505 -19.3478 -19.3478 -19.3474 -19.3474 -19.3388 -19.3388 -19.3385 -19.3385 -19.3331 -19.3331 -19.3331 -19.3331 -11.2871 -11.2871 -11.2496 -11.2496 -11.0928 -11.0928 -11.0742 -11.0742 -11.0371 -11.0371 -11.0036 -11.0036 -10.9597 -10.9597 -10.9352 -10.9352 -1.0703 -1.0703 -1.0049 -1.0049 -0.5800 -0.5800 -0.5423 -0.5423 -0.4218 -0.4218 -0.3644 -0.3644 -0.2395 -0.2395 -0.2220 -0.2220 0.0293 0.0293 0.0713 0.0713 0.2228 0.2228 0.3966 0.3966 0.5239 0.5239 0.5771 0.5771 0.6502 0.6502 0.7510 0.7510 0.9259 0.9259 0.9906 0.9906 1.0566 1.0566 1.1439 1.1439 1.2347 1.2347 1.2569 1.2569 1.3029 1.3029 1.3934 1.3934 8.3601 8.3601 8.4375 8.4375 8.9281 8.9281 9.0245 9.0245 9.5863 9.5863 9.8017 9.8017 10.1808 10.1808 10.3194 10.3194 10.3924 10.3924 10.4154 10.4154 10.5505 10.5505 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 19534 PWs) bands (ev): -72.2530 -72.2530 -72.2528 -72.2528 -47.4711 -47.4711 -47.4711 -47.4711 -47.4706 -47.4706 -47.4706 -47.4706 -39.2002 -39.2002 -39.2002 -39.2002 -38.9162 -38.9162 -38.9161 -38.9161 -38.9063 -38.9063 -38.9062 -38.9062 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1070 ( 19524 PWs) bands (ev): -72.2530 -72.2530 -72.2528 -72.2528 -47.4711 -47.4711 -47.4711 -47.4711 -47.4706 -47.4706 -47.4706 -47.4706 -39.2002 -39.2002 -39.2002 -39.2002 -38.9162 -38.9162 -38.9161 -38.9161 -38.9063 -38.9063 -38.9062 -38.9062 -19.5239 -19.5239 -19.5236 -19.5236 -19.5221 -19.5221 -19.5219 -19.5219 -19.3536 -19.3536 -19.3531 -19.3531 -19.3499 -19.3499 -19.3496 -19.3496 -19.3406 -19.3406 -19.3403 -19.3403 -19.3303 -19.3303 -19.3301 -19.3301 -11.1938 -11.1938 -11.1893 -11.1893 -11.0931 -11.0931 -11.0839 -11.0839 -10.9631 -10.9631 -10.9626 -10.9626 -10.9233 -10.9233 -10.9156 -10.9156 -1.3317 -1.3317 -1.1216 -1.1216 -0.7666 -0.7666 -0.7125 -0.7125 -0.6553 -0.6553 -0.5214 -0.5214 -0.4805 -0.4805 -0.4525 -0.4525 0.0902 0.0902 0.2094 0.2094 0.2541 0.2541 0.3161 0.3161 0.3782 0.3782 0.5489 0.5489 0.7370 0.7370 0.7566 0.7566 0.9244 0.9244 0.9319 0.9319 1.0162 1.0162 1.0819 1.0819 1.3213 1.3213 1.3661 1.3661 1.4114 1.4114 1.4444 1.4444 7.8577 7.8577 8.1641 8.1641 9.1594 9.1594 9.2317 9.2317 9.2826 9.2826 9.4937 9.4937 9.6105 9.6105 9.7421 9.7421 10.2677 10.2677 10.2871 10.2871 10.4289 10.4290 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1841 0.0000 ( 19558 PWs) bands (ev): -72.2530 -72.2530 -72.2528 -72.2528 -47.4710 -47.4710 -47.4710 -47.4710 -47.4707 -47.4707 -47.4707 -47.4707 -39.2002 -39.2002 -39.2002 -39.2002 -38.9162 -38.9162 -38.9162 -38.9162 -38.9063 -38.9063 -38.9062 -38.9062 -19.5235 -19.5235 -19.5230 -19.5230 -19.5226 -19.5226 -19.5221 -19.5221 -19.3532 -19.3532 -19.3524 -19.3524 -19.3512 -19.3512 -19.3506 -19.3506 -19.3379 -19.3379 -19.3375 -19.3375 -19.3327 -19.3327 -19.3325 -19.3325 -11.1466 -11.1466 -11.1405 -11.1405 -11.0563 -11.0563 -11.0385 -11.0385 -11.0150 -11.0150 -11.0138 -11.0138 -10.9714 -10.9714 -10.9551 -10.9551 -1.2993 -1.2993 -1.0413 -1.0413 -0.8220 -0.8220 -0.6948 -0.6948 -0.5662 -0.5662 -0.5455 -0.5455 -0.3513 -0.3513 -0.2940 -0.2940 0.0665 0.0665 0.1474 0.1474 0.2634 0.2634 0.3958 0.3958 0.5104 0.5104 0.5771 0.5771 0.6291 0.6291 0.6797 0.6797 0.8649 0.8649 0.9894 0.9894 1.0319 1.0319 1.1071 1.1071 1.1113 1.1113 1.1942 1.1942 1.2043 1.2043 1.3741 1.3741 8.0825 8.0825 8.3681 8.3681 8.9939 8.9939 9.2325 9.2325 9.6144 9.6144 9.7788 9.7788 9.8436 9.8436 10.0539 10.0539 10.2358 10.2358 10.4018 10.4018 10.6482 10.6482 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1841 0.1070 ( 19568 PWs) bands (ev): -72.2530 -72.2530 -72.2528 -72.2528 -47.4710 -47.4710 -47.4710 -47.4710 -47.4707 -47.4707 -47.4707 -47.4707 -39.2002 -39.2002 -39.2002 -39.2002 -38.9162 -38.9162 -38.9162 -38.9162 -38.9063 -38.9063 -38.9062 -38.9062 -19.5234 -19.5234 -19.5232 -19.5232 -19.5224 -19.5224 -19.5223 -19.5223 -19.3530 -19.3530 -19.3527 -19.3527 -19.3510 -19.3510 -19.3507 -19.3507 -19.3378 -19.3378 -19.3376 -19.3376 -19.3327 -19.3327 -19.3326 -19.3326 -11.1451 -11.1451 -11.1421 -11.1421 -11.0524 -11.0524 -11.0437 -11.0437 -11.0147 -11.0147 -11.0141 -11.0141 -10.9666 -10.9666 -10.9586 -10.9586 -1.2340 -1.2340 -1.0971 -1.0971 -0.7531 -0.7531 -0.6669 -0.6669 -0.6342 -0.6342 -0.5691 -0.5691 -0.4555 -0.4555 -0.4126 -0.4126 0.1885 0.1885 0.2617 0.2617 0.3324 0.3324 0.3625 0.3625 0.5028 0.5028 0.5792 0.5792 0.6706 0.6706 0.7589 0.7589 0.8619 0.8619 0.9545 0.9545 0.9731 0.9731 1.0921 1.0921 1.1343 1.1343 1.1737 1.1737 1.1932 1.1932 1.3039 1.3039 8.1898 8.1898 8.3419 8.3419 9.1654 9.1654 9.2640 9.2640 9.4397 9.4397 9.6054 9.6054 9.8928 9.8928 10.1842 10.1842 10.1940 10.1941 10.4416 10.4417 10.5919 10.5920 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1841-0.1070 ( 19579 PWs) bands (ev): -72.2530 -72.2530 -72.2529 -72.2529 -47.4715 -47.4715 -47.4715 -47.4715 -47.4712 -47.4712 -47.4712 -47.4712 -39.1997 -39.1997 -39.1997 -39.1997 -38.9155 -38.9155 -38.9154 -38.9154 -38.9060 -38.9060 -38.9059 -38.9059 -19.5195 -19.5195 -19.5192 -19.5192 -19.5162 -19.5162 -19.5159 -19.5159 -19.3451 -19.3451 -19.3448 -19.3448 -19.3420 -19.3420 -19.3416 -19.3416 -19.3373 -19.3373 -19.3370 -19.3370 -19.3329 -19.3329 -19.3327 -19.3327 -11.5313 -11.5313 -11.4662 -11.4662 -11.2447 -11.2447 -11.2013 -11.2013 -11.1135 -11.1135 -11.0511 -11.0511 -10.9675 -10.9675 -10.9399 -10.9399 -1.1316 -1.1316 -1.0560 -1.0560 -0.5541 -0.5541 -0.4294 -0.4294 -0.3005 -0.3005 -0.2628 -0.2628 0.2345 0.2345 0.3739 0.3739 0.5404 0.5404 0.5831 0.5831 0.6424 0.6424 0.6995 0.6995 0.8712 0.8712 0.9308 0.9308 0.9563 0.9563 0.9923 0.9923 1.2122 1.2122 1.2302 1.2302 1.2781 1.2781 1.3038 1.3038 1.4145 1.4145 1.4363 1.4363 1.4857 1.4857 1.5452 1.5452 7.3882 7.3882 7.8138 7.8138 8.4721 8.4721 8.6734 8.6734 8.7417 8.7417 8.9702 8.9702 9.4808 9.4808 9.5657 9.5657 9.8770 9.8770 10.1121 10.1121 10.5368 10.5368 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1841-0.1070 ( 19582 PWs) bands (ev): -72.2530 -72.2530 -72.2529 -72.2529 -47.4714 -47.4714 -47.4714 -47.4714 -47.4711 -47.4711 -47.4711 -47.4711 -39.1999 -39.1999 -39.1998 -39.1998 -38.9157 -38.9157 -38.9156 -38.9156 -38.9061 -38.9061 -38.9060 -38.9060 -19.5207 -19.5207 -19.5202 -19.5202 -19.5174 -19.5174 -19.5171 -19.5171 -19.3464 -19.3464 -19.3459 -19.3459 -19.3429 -19.3429 -19.3425 -19.3425 -19.3392 -19.3392 -19.3389 -19.3389 -19.3335 -19.3335 -19.3333 -19.3333 -11.4600 -11.4600 -11.4016 -11.4016 -11.1982 -11.1982 -11.1607 -11.1607 -11.0857 -11.0857 -11.0295 -11.0295 -10.9600 -10.9600 -10.9326 -10.9326 -1.0546 -1.0546 -1.0011 -1.0011 -0.4926 -0.4926 -0.3718 -0.3718 -0.2614 -0.2614 -0.2274 -0.2274 0.1094 0.1094 0.1343 0.1343 0.2782 0.2782 0.3377 0.3377 0.4672 0.4672 0.5066 0.5066 0.6830 0.6830 0.7753 0.7753 0.8141 0.8141 0.8664 0.8664 0.9931 0.9931 1.0693 1.0693 1.2050 1.2050 1.2377 1.2377 1.3195 1.3195 1.3793 1.3793 1.4737 1.4737 1.5183 1.5183 7.8657 7.8657 8.1887 8.1887 8.8165 8.8165 8.9664 8.9664 9.1554 9.1554 9.3160 9.3160 9.8824 9.8824 10.0148 10.0149 10.2657 10.2657 10.4824 10.4825 10.6340 10.6340 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1841-0.1070 ( 19550 PWs) bands (ev): -72.2530 -72.2530 -72.2528 -72.2528 -47.4711 -47.4711 -47.4711 -47.4711 -47.4709 -47.4709 -47.4708 -47.4708 -39.2001 -39.2001 -39.2000 -39.2000 -38.9160 -38.9160 -38.9160 -38.9160 -38.9062 -38.9062 -38.9061 -38.9061 -19.5227 -19.5227 -19.5223 -19.5223 -19.5203 -19.5203 -19.5201 -19.5201 -19.3509 -19.3509 -19.3505 -19.3505 -19.3478 -19.3478 -19.3474 -19.3474 -19.3388 -19.3388 -19.3385 -19.3385 -19.3331 -19.3331 -19.3331 -19.3331 -11.2872 -11.2872 -11.2496 -11.2496 -11.0929 -11.0929 -11.0742 -11.0742 -11.0371 -11.0371 -11.0036 -11.0036 -10.9597 -10.9597 -10.9352 -10.9352 -1.0703 -1.0703 -1.0049 -1.0049 -0.5800 -0.5800 -0.5423 -0.5423 -0.4218 -0.4218 -0.3644 -0.3644 -0.2395 -0.2395 -0.2220 -0.2220 0.0293 0.0293 0.0713 0.0713 0.2228 0.2228 0.3966 0.3966 0.5239 0.5239 0.5771 0.5771 0.6502 0.6502 0.7509 0.7509 0.9259 0.9259 0.9906 0.9906 1.0566 1.0566 1.1439 1.1439 1.2347 1.2347 1.2569 1.2569 1.3029 1.3029 1.3934 1.3934 8.3601 8.3601 8.4375 8.4375 8.9280 8.9280 9.0245 9.0245 9.5864 9.5864 9.8016 9.8016 10.1808 10.1808 10.3194 10.3194 10.3924 10.3924 10.4153 10.4153 10.5505 10.5505 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1841-0.1070 ( 19568 PWs) bands (ev): -72.2530 -72.2530 -72.2528 -72.2528 -47.4710 -47.4710 -47.4710 -47.4710 -47.4707 -47.4707 -47.4707 -47.4707 -39.2002 -39.2002 -39.2002 -39.2002 -38.9162 -38.9162 -38.9162 -38.9162 -38.9063 -38.9063 -38.9062 -38.9062 -19.5234 -19.5234 -19.5232 -19.5232 -19.5224 -19.5224 -19.5223 -19.5223 -19.3530 -19.3530 -19.3527 -19.3527 -19.3510 -19.3510 -19.3507 -19.3507 -19.3378 -19.3378 -19.3376 -19.3376 -19.3327 -19.3327 -19.3326 -19.3326 -11.1451 -11.1451 -11.1421 -11.1421 -11.0524 -11.0524 -11.0437 -11.0437 -11.0147 -11.0147 -11.0141 -11.0141 -10.9666 -10.9666 -10.9586 -10.9586 -1.2340 -1.2340 -1.0971 -1.0971 -0.7531 -0.7531 -0.6669 -0.6669 -0.6342 -0.6342 -0.5691 -0.5691 -0.4555 -0.4555 -0.4126 -0.4126 0.1885 0.1885 0.2617 0.2617 0.3323 0.3323 0.3625 0.3625 0.5029 0.5029 0.5792 0.5792 0.6705 0.6705 0.7590 0.7590 0.8619 0.8619 0.9545 0.9545 0.9731 0.9731 1.0921 1.0921 1.1343 1.1343 1.1737 1.1737 1.1932 1.1932 1.3040 1.3040 8.1898 8.1898 8.3419 8.3419 9.1654 9.1654 9.2640 9.2640 9.4398 9.4398 9.6054 9.6054 9.8928 9.8928 10.1842 10.1842 10.1941 10.1941 10.4416 10.4417 10.5919 10.7420 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7752 ev ! total energy = -921.43581692 Ry Harris-Foulkes estimate = -921.43581692 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -594.99440339 Ry hartree contribution = 325.72457163 Ry xc contribution = -181.66809699 Ry ewald contribution = -470.49788817 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Na2MgCl4.save init_run : 4.54s CPU 4.69s WALL ( 1 calls) electrons : 149.36s CPU 151.33s WALL ( 1 calls) Called by init_run: wfcinit : 4.04s CPU 4.10s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 130.59s CPU 131.75s WALL ( 9 calls) sum_band : 17.55s CPU 18.03s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.07s WALL ( 9 calls) newd : 1.14s CPU 1.46s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.36s WALL ( 380 calls) cegterg : 124.11s CPU 125.16s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.89s CPU 1.89s WALL ( 180 calls) addusdens : 0.48s CPU 0.77s WALL ( 9 calls) Called by *egterg: h_psi : 73.84s CPU 74.86s WALL ( 954 calls) s_psi : 6.55s CPU 6.53s WALL ( 954 calls) g_psi : 0.15s CPU 0.13s WALL ( 754 calls) cdiaghg : 30.22s CPU 30.35s WALL ( 914 calls) cegterg:over : 6.45s CPU 6.38s WALL ( 754 calls) cegterg:upda : 4.68s CPU 4.70s WALL ( 754 calls) cegterg:last : 1.88s CPU 1.86s WALL ( 180 calls) cdiaghg:chol : 1.32s CPU 1.35s WALL ( 914 calls) cdiaghg:inve : 1.03s CPU 1.06s WALL ( 914 calls) cdiaghg:para : 2.07s CPU 2.16s WALL ( 1828 calls) Called by h_psi: h_psi:vloc : 59.86s CPU 60.84s WALL ( 954 calls) h_psi:vnl : 13.75s CPU 13.82s WALL ( 954 calls) add_vuspsi : 6.77s CPU 6.87s WALL ( 954 calls) General routines calbec : 9.48s CPU 9.49s WALL ( 1134 calls) fft : 0.21s CPU 0.23s WALL ( 273 calls) ffts : 0.03s CPU 0.04s WALL ( 72 calls) fftw : 68.99s CPU 70.12s WALL ( 300880 calls) interpolate : 0.07s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 43.27s CPU 43.65s WALL ( 301225 calls) PWSCF : 2m44.93s CPU 2m49.46s WALL This run was terminated on: 9:30:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=