Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 5:50 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 39 23 6 3147 1437 216 Max 40 24 7 3153 1472 229 Sum 2819 1693 479 226795 104949 15923 bravais-lattice index = 14 lattice parameter (alat) = 7.4572 a.u. unit-cell volume = 2335.2560 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 321.0000 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)= 7.457237 celldm(2)= 1.981527 celldm(3)= 2.841848 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 1.981527 0.000000 ) a(3) = ( 0.000000 0.000000 2.841848 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.504661 -0.000000 ) b(3) = ( 0.000000 0.000000 0.351884 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 S 6.00 32.06500 S( 1.00) Sn 14.00 118.71000 Sn( 1.00) N 5.00 14.00670 N( 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 0.1172946), wk = 0.0370370 k( 3) = ( 0.0000000 0.1682205 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1682205 0.1172946), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1172946), wk = 0.0740741 k( 7) = ( 0.1666667 0.1682205 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1682205 0.1172946), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1172946), wk = 0.0740741 k( 11) = ( 0.3333333 0.1682205 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1682205 0.1172946), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1172946), wk = 0.0370370 k( 15) = ( -0.5000000 0.1682205 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1682205 0.1172946), wk = 0.0370370 k( 17) = ( 0.0000000 0.1682205 -0.1172946), wk = 0.0370370 k( 18) = ( -0.1666667 0.1682205 -0.1172946), wk = 0.0740741 k( 19) = ( -0.3333333 0.1682205 -0.1172946), wk = 0.0740741 k( 20) = ( 0.5000000 0.1682205 -0.1172946), 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: 226795 G-vectors FFT dimensions: ( 45, 90, 125) Smooth grid: 104949 G-vectors FFT dimensions: ( 36, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 370, 130) NL pseudopotentials 1.31 Mb ( 185, 464) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3149) G-vector shells 0.01 Mb ( 1594) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.94 Mb ( 370, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.84 Mb ( 464, 2, 130) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 107.99746, renormalised to 108.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 65.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 41.7 secs total energy = -614.09240098 Ry Harris-Foulkes estimate = -614.82483182 Ry estimated scf accuracy < 0.94794588 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 4.8 total cpu time spent up to now is 69.7 secs total energy = -613.71907763 Ry Harris-Foulkes estimate = -617.27940984 Ry estimated scf accuracy < 17.15030001 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 4.0 total cpu time spent up to now is 93.5 secs total energy = -614.31845833 Ry Harris-Foulkes estimate = -615.15803651 Ry estimated scf accuracy < 5.44916821 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 3.4 total cpu time spent up to now is 110.5 secs total energy = -614.70060149 Ry Harris-Foulkes estimate = -614.75718222 Ry estimated scf accuracy < 0.36979339 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 2.1 total cpu time spent up to now is 126.0 secs total energy = -614.72065832 Ry Harris-Foulkes estimate = -614.73441504 Ry estimated scf accuracy < 0.03495420 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 4.2 total cpu time spent up to now is 145.9 secs total energy = -614.72503705 Ry Harris-Foulkes estimate = -614.74049988 Ry estimated scf accuracy < 0.08828762 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 6.2 total cpu time spent up to now is 165.9 secs total energy = -614.72351888 Ry Harris-Foulkes estimate = -614.74176240 Ry estimated scf accuracy < 0.32364681 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 1.8 total cpu time spent up to now is 180.8 secs total energy = -614.73238157 Ry Harris-Foulkes estimate = -614.73267042 Ry estimated scf accuracy < 0.00102356 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-07, avg # of iterations = 6.4 total cpu time spent up to now is 207.7 secs total energy = -614.73208183 Ry Harris-Foulkes estimate = -614.73358934 Ry estimated scf accuracy < 0.01802053 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-07, avg # of iterations = 4.2 total cpu time spent up to now is 225.3 secs total energy = -614.73272690 Ry Harris-Foulkes estimate = -614.73285976 Ry estimated scf accuracy < 0.00067537 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-07, avg # of iterations = 2.2 total cpu time spent up to now is 239.8 secs total energy = -614.73277741 Ry Harris-Foulkes estimate = -614.73283886 Ry estimated scf accuracy < 0.00038846 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-07, avg # of iterations = 1.9 total cpu time spent up to now is 254.9 secs total energy = -614.73278620 Ry Harris-Foulkes estimate = -614.73283838 Ry estimated scf accuracy < 0.00030724 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-07, avg # of iterations = 1.0 total cpu time spent up to now is 268.9 secs total energy = -614.73281204 Ry Harris-Foulkes estimate = -614.73281835 Ry estimated scf accuracy < 0.00002573 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-08, avg # of iterations = 3.1 total cpu time spent up to now is 285.4 secs total energy = -614.73281543 Ry Harris-Foulkes estimate = -614.73281691 Ry estimated scf accuracy < 0.00000666 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-09, avg # of iterations = 2.6 total cpu time spent up to now is 301.8 secs total energy = -614.73281629 Ry Harris-Foulkes estimate = -614.73281666 Ry estimated scf accuracy < 0.00000157 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 2.9 total cpu time spent up to now is 319.2 secs total energy = -614.73281620 Ry Harris-Foulkes estimate = -614.73281686 Ry estimated scf accuracy < 0.00000611 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 1.6 total cpu time spent up to now is 334.9 secs total energy = -614.73281652 Ry Harris-Foulkes estimate = -614.73281656 Ry estimated scf accuracy < 0.00000018 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.5 total cpu time spent up to now is 353.5 secs total energy = -614.73281650 Ry Harris-Foulkes estimate = -614.73281663 Ry estimated scf accuracy < 0.00000171 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 2.6 total cpu time spent up to now is 369.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13115 PWs) bands (ev): -17.7547 -17.7547 -17.7547 -17.7547 -17.7329 -17.7329 -17.7328 -17.7328 -16.7379 -16.7379 -16.7379 -16.7379 -16.7250 -16.7250 -16.7248 -16.7248 -16.6715 -16.6715 -16.6715 -16.6715 -9.7010 -9.7010 -9.1787 -9.1787 -8.8525 -8.8525 -8.7132 -8.7132 -8.3191 -8.3191 -8.3134 -8.3134 -7.9055 -7.9055 -7.7554 -7.7554 -7.5607 -7.5607 -7.4225 -7.4225 -7.3010 -7.3010 -7.1488 -7.1488 -6.8371 -6.8371 -6.6362 -6.6362 -1.8466 -1.8466 -1.3245 -1.3245 0.0021 0.0021 0.3600 0.3600 0.8191 0.8191 1.0939 1.0939 1.3099 1.3099 1.4147 1.4147 1.5152 1.5152 1.7533 1.7533 1.9904 1.9904 2.0264 2.0264 2.2729 2.2729 2.2917 2.2917 2.2935 2.2935 2.3613 2.3613 2.4810 2.4810 2.5502 2.5502 2.5798 2.5798 2.7517 2.7517 2.8157 2.8157 2.9808 2.9808 3.2729 3.2729 3.3148 3.3148 3.4575 3.4575 3.4593 3.4593 3.5517 3.5517 3.5956 3.5956 3.6011 3.6011 3.7383 3.7383 3.7450 3.7450 3.9032 3.9032 4.0597 4.0597 4.2683 4.2683 4.4617 4.4617 4.5692 4.5692 4.7204 4.7204 4.7562 4.7562 4.7563 4.7563 5.0370 5.0370 5.2168 5.2168 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 0.7322 0.7322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1173 ( 13101 PWs) bands (ev): -17.7547 -17.7547 -17.7547 -17.7547 -17.7328 -17.7328 -17.7328 -17.7328 -16.7379 -16.7379 -16.7379 -16.7379 -16.7250 -16.7250 -16.7248 -16.7248 -16.6715 -16.6715 -16.6715 -16.6715 -9.6240 -9.6240 -9.4061 -9.4061 -8.6600 -8.6600 -8.5566 -8.5566 -8.5065 -8.5065 -8.2604 -8.2604 -7.9069 -7.9069 -7.8387 -7.8387 -7.5816 -7.5816 -7.4368 -7.4368 -7.2306 -7.2306 -7.2074 -7.2074 -6.7608 -6.7608 -6.6707 -6.6707 -1.7321 -1.7321 -1.4747 -1.4747 0.1218 0.1218 0.3247 0.3247 0.8757 0.8757 1.0106 1.0106 1.2710 1.2710 1.3497 1.3497 1.6277 1.6277 1.7381 1.7381 2.0305 2.0305 2.0584 2.0584 2.2226 2.2226 2.2472 2.2472 2.3017 2.3017 2.3544 2.3544 2.4621 2.4621 2.4881 2.4881 2.5624 2.5624 2.7842 2.7842 2.8815 2.8815 2.9346 2.9346 3.0321 3.0321 3.2766 3.2766 3.5026 3.5026 3.5154 3.5154 3.5757 3.5757 3.5784 3.5784 3.7635 3.7635 3.8032 3.8032 3.8887 3.8887 3.9720 3.9720 4.1225 4.1225 4.1912 4.1912 4.2597 4.2597 4.3425 4.3425 4.7962 4.7962 4.8367 4.8367 4.9821 4.9821 5.0049 5.0049 5.0752 5.0752 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 0.9998 0.9998 0.8882 0.8882 0.0171 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1682-0.0000 ( 13126 PWs) bands (ev): -17.7547 -17.7547 -17.7547 -17.7547 -17.7328 -17.7328 -17.7328 -17.7328 -16.7379 -16.7379 -16.7379 -16.7379 -16.7250 -16.7250 -16.7248 -16.7248 -16.6715 -16.6715 -16.6715 -16.6715 -9.5447 -9.5447 -9.1479 -9.1479 -8.9863 -8.9863 -8.7466 -8.7466 -8.6195 -8.6195 -8.4555 -8.4555 -7.7042 -7.7042 -7.6957 -7.6957 -7.5460 -7.5460 -7.2751 -7.2751 -7.1621 -7.1621 -7.1295 -7.1295 -6.8386 -6.8386 -6.7183 -6.7183 -1.8535 -1.8535 -1.6113 -1.6113 0.2586 0.2586 0.5268 0.5268 0.9499 0.9499 0.9863 0.9863 1.1171 1.1171 1.1796 1.1796 1.4817 1.4817 1.7847 1.7847 1.9322 1.9322 1.9624 1.9624 2.0425 2.0425 2.0846 2.0846 2.3408 2.3408 2.3681 2.3681 2.4376 2.4376 2.7902 2.7902 2.8496 2.8496 2.9094 2.9094 2.9396 2.9396 3.0669 3.0669 3.1090 3.1090 3.1527 3.1527 3.4040 3.4040 3.4415 3.4415 3.5490 3.5490 3.6701 3.6701 3.7236 3.7236 3.8992 3.8992 3.9882 3.9882 4.0963 4.0963 4.2430 4.2430 4.3214 4.3214 4.3874 4.3874 4.4147 4.4147 4.4657 4.4657 4.5840 4.5840 4.8421 4.8421 5.0295 5.0295 5.1064 5.1064 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 0.7863 0.7863 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1682 0.1173 ( 13117 PWs) bands (ev): -17.7547 -17.7547 -17.7547 -17.7547 -17.7328 -17.7328 -17.7328 -17.7328 -16.7379 -16.7379 -16.7379 -16.7379 -16.7249 -16.7249 -16.7249 -16.7249 -16.6715 -16.6715 -16.6715 -16.6715 -9.4709 -9.4709 -9.2687 -9.2687 -9.0245 -9.0245 -8.8445 -8.8445 -8.4559 -8.4559 -8.2832 -8.2832 -7.8060 -7.8060 -7.7552 -7.7552 -7.5359 -7.5359 -7.4120 -7.4120 -7.1009 -7.1009 -7.0774 -7.0774 -6.7981 -6.7981 -6.7408 -6.7408 -1.7791 -1.7791 -1.6550 -1.6550 0.2752 0.2752 0.4197 0.4197 0.9926 0.9926 1.0477 1.0477 1.0816 1.0816 1.1531 1.1531 1.5690 1.5690 1.7697 1.7697 1.8595 1.8595 1.9075 1.9075 1.9707 1.9707 2.0470 2.0470 2.3196 2.3196 2.5465 2.5465 2.6309 2.6309 2.7411 2.7411 2.7965 2.7965 2.8959 2.8959 2.9471 2.9471 2.9857 2.9857 3.1006 3.1006 3.1137 3.1137 3.2996 3.2996 3.4383 3.4383 3.5914 3.5914 3.6658 3.6658 3.7934 3.7934 3.9809 3.9809 4.0677 4.0677 4.1332 4.1332 4.2621 4.2621 4.2830 4.2830 4.3120 4.3120 4.3180 4.3180 4.4910 4.4910 4.5616 4.5616 4.9358 4.9358 5.0590 5.0590 5.0746 5.0746 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 0.9999 0.9999 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13107 PWs) bands (ev): -17.7569 -17.7569 -17.7569 -17.7569 -17.7303 -17.7303 -17.7302 -17.7302 -16.7398 -16.7398 -16.7398 -16.7398 -16.7234 -16.7234 -16.7232 -16.7232 -16.6711 -16.6711 -16.6710 -16.6710 -9.5336 -9.5336 -9.0201 -9.0201 -8.7426 -8.7426 -8.6067 -8.6067 -8.2707 -8.2707 -8.2149 -8.2149 -7.8028 -7.8028 -7.6381 -7.6381 -7.5034 -7.5034 -7.4179 -7.4179 -7.2778 -7.2778 -7.2251 -7.2251 -6.9410 -6.9410 -6.8565 -6.8565 -2.0825 -2.0825 -1.8695 -1.8695 0.1666 0.1666 0.3731 0.3731 0.4642 0.4642 0.6109 0.6109 1.1178 1.1178 1.2796 1.2796 1.3856 1.3856 1.4403 1.4403 1.4631 1.4631 1.6727 1.6727 1.9208 1.9208 1.9854 1.9854 2.0679 2.0679 2.1845 2.1845 2.4897 2.4897 2.5128 2.5128 2.5181 2.5181 2.6354 2.6354 2.7485 2.7485 2.8299 2.8299 2.9495 2.9495 3.1790 3.1790 3.4324 3.4324 3.5639 3.5639 3.6740 3.6740 3.6796 3.6796 3.9687 3.9687 4.0054 4.0054 4.0357 4.0357 4.2918 4.2918 4.3420 4.3420 4.3683 4.3683 4.4230 4.4230 4.4636 4.4636 4.5470 4.5470 4.8322 4.8322 4.8702 4.8702 5.0328 5.0328 5.0653 5.0653 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 0.0218 0.0218 0.0015 0.0015 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1173 ( 13122 PWs) bands (ev): -17.7569 -17.7569 -17.7569 -17.7569 -17.7302 -17.7302 -17.7302 -17.7302 -16.7398 -16.7398 -16.7398 -16.7398 -16.7234 -16.7234 -16.7233 -16.7233 -16.6711 -16.6711 -16.6710 -16.6710 -9.4589 -9.4589 -9.2472 -9.2472 -8.5555 -8.5555 -8.4609 -8.4609 -8.4166 -8.4166 -8.1942 -8.1942 -7.7908 -7.7908 -7.7250 -7.7250 -7.5371 -7.5371 -7.4248 -7.4248 -7.2383 -7.2383 -7.2251 -7.2251 -6.9082 -6.9082 -6.8709 -6.8709 -2.0267 -2.0267 -1.9201 -1.9201 0.1294 0.1294 0.1904 0.1904 0.7674 0.7674 0.8007 0.8007 1.1318 1.1318 1.2562 1.2562 1.3212 1.3212 1.4354 1.4354 1.4472 1.4472 1.6217 1.6217 1.8635 1.8635 1.8975 1.8975 1.9358 1.9358 1.9519 1.9519 2.3861 2.3861 2.4896 2.4896 2.5259 2.5259 2.5654 2.5654 2.8809 2.8809 2.9674 2.9674 3.2512 3.2512 3.4041 3.4041 3.4417 3.4417 3.6356 3.6356 3.6994 3.6994 3.7807 3.7807 3.8394 3.8394 3.9363 3.9363 3.9680 3.9680 4.2793 4.2793 4.2904 4.2904 4.3402 4.3402 4.3482 4.3482 4.3548 4.3548 4.6759 4.6759 4.7904 4.7904 4.8011 4.8011 4.8932 4.8932 5.2027 5.2027 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 0.9967 0.9967 0.1937 0.1937 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1682-0.0000 ( 13104 PWs) bands (ev): -17.7569 -17.7569 -17.7569 -17.7569 -17.7302 -17.7302 -17.7302 -17.7302 -16.7398 -16.7398 -16.7398 -16.7398 -16.7234 -16.7234 -16.7233 -16.7233 -16.6711 -16.6711 -16.6710 -16.6710 -9.3825 -9.3825 -8.9941 -8.9941 -8.8510 -8.8510 -8.6456 -8.6456 -8.4935 -8.4935 -8.3910 -8.3910 -7.6085 -7.6085 -7.6028 -7.6028 -7.5231 -7.5231 -7.2993 -7.2993 -7.2047 -7.2047 -7.1563 -7.1563 -6.9400 -6.9400 -6.8945 -6.8945 -2.0736 -2.0736 -1.9668 -1.9668 0.0655 0.0655 0.1304 0.1304 0.5262 0.5262 0.7591 0.7591 0.9603 0.9603 1.0134 1.0134 1.3640 1.3640 1.3916 1.3916 1.8112 1.8112 1.9032 1.9032 2.0644 2.0644 2.0830 2.0830 2.2377 2.2377 2.2603 2.2603 2.3742 2.3742 2.4939 2.4939 2.5252 2.5252 2.6409 2.6409 2.8355 2.8355 2.9630 2.9630 3.0064 3.0064 3.1701 3.1701 3.3962 3.3962 3.4638 3.4638 3.5807 3.5807 3.7360 3.7360 3.7786 3.7786 3.9394 3.9394 3.9813 3.9813 4.0264 4.0264 4.2623 4.2623 4.2853 4.2853 4.4367 4.4367 4.5072 4.5072 4.6148 4.6148 4.6959 4.6959 5.0179 5.0179 5.0696 5.0696 5.1369 5.1369 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 0.1610 0.1610 0.0087 0.0087 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1682 0.1173 ( 13107 PWs) bands (ev): -17.7569 -17.7569 -17.7569 -17.7569 -17.7302 -17.7302 -17.7302 -17.7302 -16.7398 -16.7398 -16.7398 -16.7398 -16.7234 -16.7234 -16.7233 -16.7233 -16.6711 -16.6711 -16.6710 -16.6710 -9.3109 -9.3109 -9.1129 -9.1129 -8.8926 -8.8926 -8.7191 -8.7191 -8.3721 -8.3721 -8.2247 -8.2247 -7.7003 -7.7003 -7.6604 -7.6604 -7.4999 -7.4999 -7.4000 -7.4000 -7.1522 -7.1522 -7.1300 -7.1300 -6.9175 -6.9175 -6.8979 -6.8979 -2.0453 -2.0453 -1.9922 -1.9922 0.1427 0.1427 0.3455 0.3455 0.4096 0.4096 0.6731 0.6731 0.9936 0.9936 1.0630 1.0630 1.2258 1.2258 1.3971 1.3971 1.5421 1.5421 1.7324 1.7324 1.9301 1.9301 2.0269 2.0269 2.1794 2.1794 2.3805 2.3805 2.5131 2.5131 2.5655 2.5655 2.6075 2.6075 2.7850 2.7850 2.9293 2.9293 3.0217 3.0217 3.1181 3.1181 3.2648 3.2648 3.4585 3.4585 3.4956 3.4956 3.5971 3.5971 3.6955 3.6955 3.7477 3.7477 3.8558 3.8558 3.8829 3.8829 4.0704 4.0704 4.1127 4.1127 4.1921 4.1921 4.4572 4.4572 4.4888 4.4888 4.6765 4.6765 4.7446 4.7446 4.9842 4.9842 5.0281 5.0281 5.1847 5.1847 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 0.9889 0.9889 0.9241 0.9241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13126 PWs) bands (ev): -17.7617 -17.7617 -17.7616 -17.7616 -17.7253 -17.7253 -17.7252 -17.7252 -16.7472 -16.7472 -16.7472 -16.7472 -16.7183 -16.7183 -16.7181 -16.7181 -16.6678 -16.6678 -16.6677 -16.6677 -9.0664 -9.0664 -8.5964 -8.5964 -8.4613 -8.4613 -8.3384 -8.3384 -8.1897 -8.1897 -7.9637 -7.9637 -7.5876 -7.5876 -7.4649 -7.4649 -7.4457 -7.4457 -7.4413 -7.4413 -7.3801 -7.3801 -7.3656 -7.3656 -7.2481 -7.2481 -7.2447 -7.2447 -2.8321 -2.8321 -2.6595 -2.6595 -0.0875 -0.0875 -0.0577 -0.0577 -0.0224 -0.0224 0.3025 0.3025 0.5786 0.5786 0.9148 0.9148 0.9474 0.9474 1.0446 1.0446 1.2352 1.2352 1.2723 1.2723 1.6236 1.6236 1.8196 1.8196 1.8210 1.8210 2.1566 2.1566 2.4535 2.4535 2.4731 2.4731 2.5395 2.5395 2.5587 2.5587 2.7503 2.7503 2.8743 2.8743 3.0042 3.0042 3.0347 3.0347 3.5270 3.5270 3.6385 3.6385 3.6525 3.6525 3.7608 3.7608 3.7909 3.7909 3.9488 3.9488 3.9902 3.9902 4.0202 4.0202 4.0492 4.0492 4.3503 4.3503 4.5509 4.5509 4.6005 4.6005 4.6539 4.6539 4.6991 4.6991 5.0647 5.0647 5.1054 5.1054 5.1520 5.1520 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 0.9999 0.9999 0.0876 0.0876 0.0046 0.0046 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1173 ( 13117 PWs) bands (ev): -17.7617 -17.7617 -17.7616 -17.7616 -17.7253 -17.7253 -17.7252 -17.7252 -16.7472 -16.7472 -16.7472 -16.7472 -16.7183 -16.7183 -16.7182 -16.7182 -16.6678 -16.6678 -16.6677 -16.6677 -9.0007 -9.0007 -8.8149 -8.8149 -8.3197 -8.3197 -8.2390 -8.2390 -8.2052 -8.2052 -8.0073 -8.0073 -7.5686 -7.5686 -7.5209 -7.5209 -7.4548 -7.4548 -7.4487 -7.4487 -7.3957 -7.3957 -7.3674 -7.3674 -7.2315 -7.2315 -7.2204 -7.2204 -2.7949 -2.7949 -2.7092 -2.7092 -0.0604 -0.0604 0.0254 0.0254 0.0772 0.0772 0.1466 0.1466 0.7656 0.7656 0.7973 0.7973 0.8745 0.8745 0.9922 0.9922 1.1773 1.1773 1.3731 1.3731 1.5773 1.5773 1.7175 1.7175 2.0116 2.0116 2.0528 2.0528 2.2173 2.2173 2.3904 2.3904 2.5294 2.5294 2.6123 2.6123 2.9103 2.9103 2.9315 2.9315 3.1576 3.1576 3.1797 3.1797 3.4298 3.4298 3.5289 3.5289 3.6798 3.6798 3.7757 3.7757 3.7892 3.7892 3.8590 3.8590 3.9960 3.9960 4.0464 4.0464 4.1655 4.1655 4.2994 4.2994 4.5025 4.5025 4.5425 4.5425 4.6557 4.6557 4.6775 4.6775 5.0631 5.0631 5.1586 5.1586 5.1911 5.1911 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 0.9999 0.9999 0.9860 0.9860 0.0030 0.0030 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1682-0.0000 ( 13116 PWs) bands (ev): -17.7617 -17.7617 -17.7616 -17.7616 -17.7253 -17.7253 -17.7252 -17.7252 -16.7472 -16.7472 -16.7472 -16.7472 -16.7183 -16.7183 -16.7182 -16.7182 -16.6678 -16.6678 -16.6677 -16.6677 -8.9356 -8.9356 -8.6011 -8.6011 -8.4766 -8.4766 -8.3958 -8.3958 -8.2516 -8.2516 -8.1756 -8.1756 -7.5105 -7.5105 -7.4731 -7.4731 -7.4565 -7.4565 -7.4420 -7.4420 -7.3558 -7.3558 -7.3512 -7.3512 -7.1846 -7.1846 -7.1648 -7.1648 -2.8120 -2.8120 -2.7271 -2.7271 -0.1279 -0.1279 0.0433 0.0433 0.3194 0.3194 0.3487 0.3487 0.5119 0.5119 0.5450 0.5450 1.0829 1.0829 1.2693 1.2693 1.3434 1.3434 1.5790 1.5790 1.6096 1.6096 1.6321 1.6321 1.7098 1.7098 1.8894 1.8894 2.1694 2.1694 2.2860 2.2860 2.4400 2.4400 2.5837 2.5837 2.8210 2.8210 2.8625 2.8625 3.0514 3.0514 3.1219 3.1219 3.3116 3.3116 3.4484 3.4484 3.6637 3.6637 3.6854 3.6854 3.8643 3.8643 3.9131 3.9131 3.9575 3.9575 4.1002 4.1002 4.2552 4.2552 4.3395 4.3395 4.4027 4.4027 4.5635 4.5635 4.7322 4.7322 4.7479 4.7479 5.1508 5.1508 5.1658 5.1658 5.1912 5.1912 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 0.9794 0.9794 0.5696 0.5696 0.0480 0.0480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1682 0.1173 ( 13116 PWs) bands (ev): -17.7617 -17.7617 -17.7616 -17.7616 -17.7253 -17.7253 -17.7252 -17.7252 -16.7472 -16.7472 -16.7472 -16.7472 -16.7182 -16.7182 -16.7182 -16.7182 -16.6678 -16.6678 -16.6677 -16.6677 -8.8733 -8.8733 -8.6980 -8.6980 -8.5462 -8.5462 -8.4075 -8.4075 -8.1763 -8.1763 -8.0836 -8.0836 -7.5063 -7.5063 -7.4875 -7.4875 -7.4657 -7.4657 -7.4502 -7.4502 -7.3981 -7.3981 -7.3645 -7.3645 -7.1642 -7.1642 -7.1546 -7.1546 -2.7966 -2.7966 -2.7544 -2.7544 -0.0259 -0.0259 0.0780 0.0780 0.2357 0.2357 0.2893 0.2893 0.6634 0.6634 0.7146 0.7146 0.9756 0.9756 1.1659 1.1659 1.2509 1.2509 1.4044 1.4044 1.4796 1.4796 1.5834 1.5834 1.8777 1.8777 2.0055 2.0055 2.0618 2.0618 2.1326 2.1326 2.5205 2.5205 2.6784 2.6784 2.8272 2.8272 2.9973 2.9973 3.1041 3.1041 3.3397 3.3397 3.3887 3.3887 3.4959 3.4959 3.5678 3.5678 3.7102 3.7102 3.7451 3.7451 3.8101 3.8101 3.9252 3.9252 4.0049 4.0049 4.2136 4.2136 4.3541 4.3541 4.4351 4.4351 4.5473 4.5473 4.7256 4.7256 4.7443 4.7443 5.1684 5.1684 5.1860 5.1860 5.2185 5.2185 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 0.9996 0.9996 0.3511 0.3511 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13168 PWs) bands (ev): -17.7642 -17.7642 -17.7641 -17.7641 -17.7230 -17.7230 -17.7229 -17.7229 -16.7517 -16.7517 -16.7516 -16.7516 -16.7157 -16.7157 -16.7156 -16.7156 -16.6649 -16.6649 -16.6649 -16.6649 -8.5893 -8.5893 -8.2410 -8.2410 -8.2407 -8.2407 -8.1502 -8.1502 -8.1185 -8.1185 -7.9840 -7.9840 -7.7856 -7.7856 -7.6421 -7.6421 -7.6359 -7.6359 -7.4852 -7.4852 -7.4679 -7.4679 -7.2740 -7.2740 -7.2711 -7.2711 -7.2382 -7.2382 -3.2610 -3.2610 -2.9719 -2.9719 -0.5310 -0.5310 -0.4547 -0.4547 -0.2424 -0.2424 0.1063 0.1063 0.5415 0.5415 0.8927 0.8927 1.0215 1.0215 1.0530 1.0530 1.2448 1.2448 1.2491 1.2491 1.3601 1.3601 1.4649 1.4649 2.0001 2.0001 2.1131 2.1131 2.1593 2.1593 2.4985 2.4985 2.6350 2.6350 2.7065 2.7065 2.8615 2.8615 3.1821 3.1821 3.2001 3.2001 3.2276 3.2276 3.2771 3.2771 3.4293 3.4293 3.5437 3.5437 3.5805 3.5805 3.5988 3.5988 3.7032 3.7032 3.8494 3.8494 3.9722 3.9722 4.0130 4.0130 4.0954 4.0954 4.1977 4.1977 4.7528 4.7528 4.7783 4.7783 4.8764 4.8764 5.1137 5.1137 5.2327 5.2327 5.3635 5.3635 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 0.9930 0.9930 0.0169 0.0169 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 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 0.1173 ( 13098 PWs) bands (ev): -17.7642 -17.7642 -17.7641 -17.7641 -17.7230 -17.7230 -17.7229 -17.7229 -16.7517 -16.7517 -16.7516 -16.7516 -16.7157 -16.7157 -16.7156 -16.7156 -16.6649 -16.6649 -16.6649 -16.6649 -8.5421 -8.5421 -8.4111 -8.4111 -8.1784 -8.1784 -8.1590 -8.1590 -7.9919 -7.9919 -7.9350 -7.9350 -7.8427 -7.8427 -7.8024 -7.8024 -7.5488 -7.5488 -7.5051 -7.5051 -7.3920 -7.3920 -7.3003 -7.3003 -7.2652 -7.2652 -7.2473 -7.2473 -3.2042 -3.2042 -3.0618 -3.0618 -0.4451 -0.4451 -0.4037 -0.4037 -0.1534 -0.1534 0.0296 0.0296 0.6722 0.6722 0.7083 0.7083 0.7667 0.7667 0.8415 0.8415 1.1329 1.1329 1.4517 1.4517 1.5061 1.5061 1.7724 1.7724 2.1064 2.1064 2.1377 2.1377 2.1648 2.1648 2.4899 2.4899 2.5248 2.5248 2.5386 2.5386 2.9394 2.9394 3.0504 3.0504 3.1314 3.1314 3.1922 3.1922 3.3668 3.3668 3.3963 3.3963 3.4141 3.4141 3.5926 3.5926 3.6073 3.6073 3.6876 3.6876 3.8248 3.8248 3.8502 3.8502 4.2058 4.2058 4.3034 4.3034 4.3131 4.3131 4.6711 4.6711 4.7593 4.7593 4.7613 4.7613 5.1933 5.1933 5.2302 5.2302 5.2894 5.2894 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 0.9988 0.9988 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1682 0.0000 ( 13164 PWs) bands (ev): -17.7642 -17.7642 -17.7641 -17.7641 -17.7230 -17.7230 -17.7229 -17.7229 -16.7517 -16.7517 -16.7516 -16.7516 -16.7157 -16.7157 -16.7156 -16.7156 -16.6649 -16.6649 -16.6649 -16.6649 -8.4980 -8.4980 -8.2921 -8.2921 -8.2204 -8.2204 -8.1786 -8.1786 -8.1096 -8.1096 -7.9163 -7.9163 -7.8956 -7.8956 -7.6862 -7.6862 -7.6202 -7.6202 -7.6174 -7.6174 -7.3741 -7.3741 -7.3094 -7.3094 -7.2229 -7.2229 -7.2037 -7.2037 -3.2221 -3.2221 -3.0870 -3.0870 -0.2421 -0.2421 -0.1217 -0.1217 0.0178 0.0178 0.3027 0.3027 0.6177 0.6177 0.7994 0.7994 0.8127 0.8127 0.8706 0.8706 1.2329 1.2329 1.3248 1.3248 1.3541 1.3541 1.4578 1.4578 1.6955 1.6955 1.7260 1.7260 2.0130 2.0130 2.3425 2.3425 2.4851 2.4851 2.5647 2.5647 2.5704 2.5704 2.6613 2.6613 2.9183 2.9183 3.2299 3.2299 3.3379 3.3379 3.5562 3.5562 3.7379 3.7379 3.8536 3.8536 3.8657 3.8657 3.8869 3.8869 3.9237 3.9237 3.9708 3.9708 4.1524 4.1524 4.2839 4.2839 4.4094 4.4094 4.6290 4.6290 4.7398 4.7398 4.7502 4.7502 5.1963 5.1963 5.2380 5.2380 5.2984 5.2984 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 0.9905 0.9905 0.9772 0.9772 0.9006 0.9006 0.3783 0.3783 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1682 0.1173 ( 13106 PWs) bands (ev): -17.7642 -17.7642 -17.7641 -17.7641 -17.7229 -17.7229 -17.7229 -17.7229 -16.7517 -16.7517 -16.7516 -16.7516 -16.7157 -16.7157 -16.7156 -16.7156 -16.6649 -16.6649 -16.6649 -16.6649 -8.4556 -8.4556 -8.3405 -8.3405 -8.2664 -8.2664 -8.2079 -8.2079 -8.0076 -8.0076 -7.9296 -7.9296 -7.8523 -7.8523 -7.7392 -7.7392 -7.6595 -7.6595 -7.6046 -7.6046 -7.3387 -7.3387 -7.3057 -7.3057 -7.2221 -7.2221 -7.2121 -7.2121 -3.1956 -3.1956 -3.1283 -3.1283 -0.2416 -0.2416 -0.1510 -0.1510 0.0906 0.0906 0.2407 0.2407 0.7107 0.7107 0.7611 0.7611 0.7738 0.7738 0.8124 0.8124 1.2638 1.2638 1.3390 1.3390 1.4008 1.4008 1.5876 1.5876 1.7525 1.7525 1.9950 1.9950 2.0528 2.0528 2.2563 2.2563 2.2960 2.2960 2.3852 2.3852 2.3942 2.3942 2.4324 2.4324 3.1611 3.1611 3.3384 3.3384 3.3904 3.3904 3.4952 3.4952 3.6139 3.6139 3.6766 3.6766 3.7291 3.7291 3.9022 3.9022 3.9675 3.9675 4.1255 4.1255 4.3429 4.3429 4.3637 4.3637 4.4206 4.4206 4.6524 4.6524 4.6823 4.6823 4.7017 4.7017 5.2044 5.2044 5.2435 5.2435 5.2615 5.2615 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 0.7471 0.7471 0.0237 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1682-0.1173 ( 13117 PWs) bands (ev): -17.7547 -17.7547 -17.7547 -17.7547 -17.7328 -17.7328 -17.7328 -17.7328 -16.7379 -16.7379 -16.7379 -16.7379 -16.7249 -16.7249 -16.7249 -16.7249 -16.6715 -16.6715 -16.6715 -16.6715 -9.4709 -9.4709 -9.2687 -9.2687 -9.0245 -9.0245 -8.8445 -8.8445 -8.4559 -8.4559 -8.2832 -8.2832 -7.8060 -7.8060 -7.7552 -7.7552 -7.5359 -7.5359 -7.4120 -7.4120 -7.1009 -7.1009 -7.0774 -7.0774 -6.7981 -6.7981 -6.7408 -6.7408 -1.7791 -1.7791 -1.6550 -1.6550 0.2752 0.2752 0.4197 0.4197 0.9925 0.9925 1.0477 1.0477 1.0816 1.0816 1.1531 1.1531 1.5690 1.5690 1.7697 1.7697 1.8595 1.8595 1.9075 1.9075 1.9707 1.9707 2.0470 2.0470 2.3196 2.3196 2.5465 2.5465 2.6309 2.6309 2.7411 2.7411 2.7965 2.7965 2.8959 2.8959 2.9471 2.9471 2.9857 2.9857 3.1006 3.1006 3.1137 3.1137 3.2996 3.2996 3.4383 3.4383 3.5914 3.5914 3.6658 3.6658 3.7934 3.7934 3.9809 3.9809 4.0677 4.0677 4.1332 4.1332 4.2621 4.2621 4.2830 4.2830 4.3120 4.3120 4.3180 4.3180 4.4910 4.4910 4.5616 4.5616 4.9358 4.9358 5.0590 5.0590 5.0745 5.0745 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 0.9999 0.9999 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1682-0.1173 ( 13107 PWs) bands (ev): -17.7569 -17.7569 -17.7569 -17.7569 -17.7302 -17.7302 -17.7302 -17.7302 -16.7398 -16.7398 -16.7398 -16.7398 -16.7234 -16.7234 -16.7233 -16.7233 -16.6711 -16.6711 -16.6710 -16.6710 -9.3109 -9.3109 -9.1129 -9.1129 -8.8926 -8.8926 -8.7191 -8.7191 -8.3722 -8.3722 -8.2247 -8.2247 -7.7003 -7.7003 -7.6604 -7.6604 -7.4999 -7.4999 -7.4000 -7.4000 -7.1522 -7.1522 -7.1300 -7.1300 -6.9175 -6.9175 -6.8979 -6.8979 -2.0453 -2.0453 -1.9922 -1.9922 0.1427 0.1427 0.3455 0.3455 0.4096 0.4096 0.6731 0.6731 0.9936 0.9936 1.0630 1.0630 1.2258 1.2258 1.3971 1.3971 1.5421 1.5421 1.7324 1.7324 1.9301 1.9301 2.0269 2.0269 2.1794 2.1794 2.3805 2.3805 2.5131 2.5131 2.5655 2.5655 2.6075 2.6075 2.7850 2.7850 2.9293 2.9293 3.0217 3.0217 3.1181 3.1181 3.2648 3.2648 3.4585 3.4585 3.4956 3.4956 3.5971 3.5971 3.6955 3.6955 3.7477 3.7477 3.8558 3.8558 3.8829 3.8829 4.0704 4.0704 4.1127 4.1127 4.1921 4.1921 4.4572 4.4572 4.4888 4.4888 4.6765 4.6765 4.7446 4.7446 4.9842 4.9842 5.0281 5.0281 5.1847 5.1847 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 0.9889 0.9889 0.9240 0.9240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1682-0.1173 ( 13116 PWs) bands (ev): -17.7617 -17.7617 -17.7616 -17.7616 -17.7253 -17.7253 -17.7252 -17.7252 -16.7472 -16.7472 -16.7472 -16.7472 -16.7182 -16.7182 -16.7182 -16.7182 -16.6678 -16.6678 -16.6677 -16.6677 -8.8733 -8.8733 -8.6980 -8.6980 -8.5462 -8.5462 -8.4075 -8.4075 -8.1763 -8.1763 -8.0836 -8.0836 -7.5063 -7.5063 -7.4875 -7.4875 -7.4657 -7.4657 -7.4503 -7.4503 -7.3981 -7.3981 -7.3645 -7.3645 -7.1642 -7.1642 -7.1547 -7.1547 -2.7966 -2.7966 -2.7544 -2.7544 -0.0259 -0.0259 0.0780 0.0780 0.2357 0.2357 0.2893 0.2893 0.6634 0.6634 0.7146 0.7146 0.9756 0.9756 1.1659 1.1659 1.2509 1.2509 1.4044 1.4044 1.4796 1.4796 1.5834 1.5834 1.8777 1.8777 2.0055 2.0055 2.0618 2.0618 2.1326 2.1326 2.5205 2.5205 2.6783 2.6783 2.8271 2.8271 2.9973 2.9973 3.1041 3.1041 3.3397 3.3397 3.3887 3.3887 3.4959 3.4959 3.5678 3.5678 3.7102 3.7102 3.7451 3.7451 3.8100 3.8100 3.9252 3.9252 4.0049 4.0049 4.2136 4.2136 4.3541 4.3541 4.4350 4.4350 4.5473 4.5473 4.7256 4.7256 4.7443 4.7443 5.1684 5.1684 5.1860 5.1860 5.2185 5.2185 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 0.9996 0.9996 0.3512 0.3512 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1682-0.1173 ( 13106 PWs) bands (ev): -17.7642 -17.7642 -17.7641 -17.7641 -17.7229 -17.7229 -17.7229 -17.7229 -16.7517 -16.7517 -16.7516 -16.7516 -16.7157 -16.7157 -16.7156 -16.7156 -16.6649 -16.6649 -16.6649 -16.6649 -8.4556 -8.4556 -8.3405 -8.3405 -8.2664 -8.2664 -8.2079 -8.2079 -8.0076 -8.0076 -7.9296 -7.9296 -7.8523 -7.8523 -7.7392 -7.7392 -7.6595 -7.6595 -7.6046 -7.6046 -7.3387 -7.3387 -7.3057 -7.3057 -7.2221 -7.2221 -7.2121 -7.2121 -3.1956 -3.1956 -3.1283 -3.1283 -0.2416 -0.2416 -0.1510 -0.1510 0.0906 0.0906 0.2407 0.2407 0.7107 0.7107 0.7610 0.7610 0.7738 0.7738 0.8124 0.8124 1.2638 1.2638 1.3389 1.3389 1.4008 1.4008 1.5876 1.5876 1.7525 1.7525 1.9950 1.9950 2.0528 2.0528 2.2563 2.2563 2.2960 2.2960 2.3851 2.3851 2.3942 2.3942 2.4324 2.4324 3.1611 3.1611 3.3384 3.3384 3.3904 3.3904 3.4952 3.4952 3.6139 3.6139 3.6766 3.6766 3.7291 3.7291 3.9022 3.9022 3.9674 3.9674 4.1256 4.1256 4.3429 4.3429 4.3637 4.3637 4.4206 4.4206 4.6524 4.6524 4.6823 4.6823 4.7017 4.7017 5.2045 5.2045 5.2434 5.2434 5.2615 5.2615 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 0.7471 0.7471 0.0238 0.0238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.9169 ev ! total energy = -614.73281656 Ry Harris-Foulkes estimate = -614.73281656 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -187.03234152 Ry hartree contribution = 144.07283542 Ry xc contribution = -165.95769302 Ry ewald contribution = -405.81466140 Ry smearing contrib. (-TS) = -0.00095604 Ry convergence has been achieved in 19 iterations Writing output data file SnS5N2.save init_run : 6.93s CPU 7.07s WALL ( 1 calls) electrons : 356.09s CPU 358.76s WALL ( 1 calls) Called by init_run: wfcinit : 6.41s CPU 6.47s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 303.31s CPU 305.52s WALL ( 20 calls) sum_band : 48.69s CPU 49.01s WALL ( 20 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 20 calls) v_h : 0.02s CPU 0.02s WALL ( 20 calls) v_xc : 0.18s CPU 0.18s WALL ( 20 calls) newd : 3.66s CPU 3.71s WALL ( 20 calls) mix_rho : 0.17s CPU 0.18s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.55s WALL ( 820 calls) cegterg : 293.76s CPU 295.78s WALL ( 400 calls) Called by sum_band: sum_band:bec : 6.03s CPU 5.99s WALL ( 400 calls) addusdens : 1.95s CPU 1.96s WALL ( 20 calls) Called by *egterg: h_psi : 184.14s CPU 185.86s WALL ( 1667 calls) s_psi : 18.45s CPU 18.44s WALL ( 1667 calls) g_psi : 0.14s CPU 0.16s WALL ( 1247 calls) cdiaghg : 72.04s CPU 72.29s WALL ( 1627 calls) cegterg:over : 9.38s CPU 9.40s WALL ( 1247 calls) cegterg:upda : 6.01s CPU 6.03s WALL ( 1247 calls) cegterg:last : 2.71s CPU 2.68s WALL ( 400 calls) cdiaghg:chol : 2.30s CPU 2.38s WALL ( 1627 calls) cdiaghg:inve : 1.84s CPU 1.83s WALL ( 1627 calls) cdiaghg:para : 4.76s CPU 4.80s WALL ( 3254 calls) Called by h_psi: h_psi:vloc : 154.14s CPU 155.88s WALL ( 1667 calls) h_psi:vnl : 29.64s CPU 29.67s WALL ( 1667 calls) add_vuspsi : 14.90s CPU 14.88s WALL ( 1667 calls) General routines calbec : 20.91s CPU 20.98s WALL ( 2067 calls) fft : 0.61s CPU 0.62s WALL ( 614 calls) ffts : 0.15s CPU 0.13s WALL ( 160 calls) fftw : 181.98s CPU 183.95s WALL ( 591092 calls) interpolate : 0.30s CPU 0.30s WALL ( 160 calls) Parallel routines fft_scatter : 137.04s CPU 138.45s WALL ( 591866 calls) PWSCF : 6m14.96s CPU 6m21.29s WALL This run was terminated on: 7:12:11 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=