Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6:27 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 28 8 2275 1408 222 Max 40 29 9 2284 1433 231 Sum 1413 1033 293 81979 51099 8053 bravais-lattice index = 14 lattice parameter (alat) = 8.2109 a.u. unit-cell volume = 1139.2282 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 263.0000 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)= 8.210859 celldm(2)= 1.000000 celldm(3)= 2.057998 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.057998 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.485909 ) PseudoPot. # 1 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. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Sr 10.00 87.62000 Sr( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found (note: 12 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -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 [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 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 [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 34 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1619697), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1619697), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1619697), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1619697), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.1619697), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.1619697), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1619697), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.1619697), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1619697), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1619697), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.1619697), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.1619697), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.1619697), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.1619697), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.1619697), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.1619697), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.1619697), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.1619697), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.1619697), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.1619697), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.1619697), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0370370 Dense grid: 81979 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 51099 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 396, 70) NL pseudopotentials 0.62 Mb ( 198, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2279) G-vector shells 0.01 Mb ( 1148) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.69 Mb ( 396, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.44 Mb ( 204, 2, 70) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 57.98230, renormalised to 58.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 51.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 14.0 secs total energy = -494.23878170 Ry Harris-Foulkes estimate = -494.78407949 Ry estimated scf accuracy < 0.69108076 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 5.7 total cpu time spent up to now is 24.1 secs total energy = -493.30895872 Ry Harris-Foulkes estimate = -495.77346057 Ry estimated scf accuracy < 9.98243688 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 4.2 total cpu time spent up to now is 32.5 secs total energy = -494.65936555 Ry Harris-Foulkes estimate = -494.70251290 Ry estimated scf accuracy < 0.18428062 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 2.4 total cpu time spent up to now is 38.3 secs total energy = -494.66849286 Ry Harris-Foulkes estimate = -494.67531202 Ry estimated scf accuracy < 0.02901915 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-05, avg # of iterations = 5.9 total cpu time spent up to now is 46.2 secs total energy = -494.67033590 Ry Harris-Foulkes estimate = -494.67119377 Ry estimated scf accuracy < 0.00310221 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-06, avg # of iterations = 5.5 total cpu time spent up to now is 54.0 secs total energy = -494.67091807 Ry Harris-Foulkes estimate = -494.67097601 Ry estimated scf accuracy < 0.00025118 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-07, avg # of iterations = 2.0 total cpu time spent up to now is 59.6 secs total energy = -494.67094294 Ry Harris-Foulkes estimate = -494.67094734 Ry estimated scf accuracy < 0.00001293 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.2 total cpu time spent up to now is 66.3 secs total energy = -494.67094635 Ry Harris-Foulkes estimate = -494.67094642 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-10, avg # of iterations = 3.1 total cpu time spent up to now is 73.8 secs total energy = -494.67094645 Ry Harris-Foulkes estimate = -494.67094647 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 79.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6385 PWs) bands (ev): -26.7095 -26.7095 -26.6987 -26.6987 -13.9509 -13.9509 -13.8984 -13.8984 -13.8981 -13.8981 -13.8835 -13.8835 -12.9407 -12.9407 -12.8906 -12.8906 -12.8804 -12.8804 -12.8593 -12.8593 -12.8298 -12.8298 -12.7971 -12.7971 -9.5765 -9.5765 -9.5116 -9.5116 -8.5093 -8.5093 -8.4184 -8.4184 -8.3547 -8.3547 -8.3042 -8.3042 -2.5616 -2.5616 -1.7163 -1.7163 -0.0466 -0.0466 3.5455 3.5455 5.4038 5.4038 6.4058 6.4058 6.6264 6.6264 6.6570 6.6570 7.5779 7.5779 7.6593 7.6593 8.1049 8.1049 8.2707 8.2707 9.2939 9.2939 10.3074 10.3074 10.8297 10.8297 11.6619 11.6619 12.3199 12.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3731 0.3731 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 0.1620 ( 6357 PWs) bands (ev): -26.7094 -26.7094 -26.6987 -26.6987 -13.9509 -13.9509 -13.8984 -13.8984 -13.8981 -13.8981 -13.8836 -13.8836 -12.9407 -12.9407 -12.8907 -12.8907 -12.8805 -12.8805 -12.8594 -12.8594 -12.8298 -12.8298 -12.7971 -12.7971 -9.5743 -9.5743 -9.5135 -9.5135 -8.5057 -8.5057 -8.4221 -8.4221 -8.3540 -8.3540 -8.3049 -8.3049 -2.4443 -2.4443 -1.8787 -1.8787 -0.0048 -0.0048 3.2644 3.2644 6.1030 6.1030 6.4301 6.4301 6.6509 6.6509 6.8327 6.8327 7.4009 7.4009 7.4883 7.4883 8.4838 8.4838 8.6499 8.6499 9.2776 9.2776 9.3734 9.3734 10.1036 10.1037 11.2178 11.2179 11.3151 11.3151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 6376 PWs) bands (ev): -26.7076 -26.7076 -26.6983 -26.6983 -13.9465 -13.9465 -13.9019 -13.9019 -13.8959 -13.8959 -13.8846 -13.8846 -12.9373 -12.9373 -12.9002 -12.9002 -12.8666 -12.8666 -12.8620 -12.8620 -12.8311 -12.8311 -12.8007 -12.8007 -9.5797 -9.5797 -9.5242 -9.5242 -8.5118 -8.5118 -8.4379 -8.4379 -8.3620 -8.3620 -8.3230 -8.3230 -2.3952 -2.3952 -1.6282 -1.6282 0.1240 0.1240 3.2846 3.2846 5.2155 5.2155 5.3160 5.3160 6.5728 6.5728 7.0038 7.0038 7.0335 7.0335 7.3270 7.3270 8.1087 8.1087 8.3455 8.3455 9.9936 9.9936 10.7457 10.7457 10.8393 10.8393 11.7217 11.7217 12.3522 12.3523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3109 0.3109 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 0.1667 0.1620 ( 6378 PWs) bands (ev): -26.7076 -26.7076 -26.6983 -26.6983 -13.9465 -13.9465 -13.9019 -13.9019 -13.8959 -13.8959 -13.8846 -13.8846 -12.9373 -12.9373 -12.9003 -12.9003 -12.8666 -12.8666 -12.8620 -12.8620 -12.8312 -12.8312 -12.8007 -12.8007 -9.5778 -9.5778 -9.5258 -9.5258 -8.5088 -8.5088 -8.4409 -8.4409 -8.3615 -8.3615 -8.3235 -8.3235 -2.2866 -2.2866 -1.7660 -1.7660 0.1448 0.1448 3.0090 3.0090 5.4281 5.4281 5.9920 5.9920 6.5765 6.5765 6.7272 6.7272 7.0686 7.0686 7.2043 7.2043 8.4007 8.4007 8.6553 8.6553 9.3868 9.3868 10.0554 10.0554 10.7527 10.7527 11.0814 11.0814 11.3829 11.3829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 6372 PWs) bands (ev): -26.7033 -26.7033 -26.6979 -26.6979 -13.9350 -13.9350 -13.9090 -13.9090 -13.8935 -13.8935 -13.8872 -13.8872 -12.9287 -12.9287 -12.9068 -12.9068 -12.8717 -12.8717 -12.8468 -12.8468 -12.8358 -12.8358 -12.8081 -12.8081 -9.5847 -9.5847 -9.5536 -9.5536 -8.5229 -8.5229 -8.4844 -8.4844 -8.3699 -8.3699 -8.3465 -8.3465 -1.9807 -1.9807 -1.4869 -1.4869 0.6005 0.6005 2.3500 2.3500 4.6413 4.6413 4.8474 4.8474 6.3570 6.3570 6.4125 6.4125 6.5615 6.5615 6.8380 6.8380 8.5020 8.5020 8.9886 8.9886 10.4334 10.4334 10.5311 10.5311 11.0634 11.0634 11.6313 11.6313 11.6394 11.6394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1620 ( 6403 PWs) bands (ev): -26.7033 -26.7033 -26.6980 -26.6980 -13.9350 -13.9350 -13.9091 -13.9091 -13.8935 -13.8935 -13.8872 -13.8872 -12.9287 -12.9287 -12.9068 -12.9068 -12.8718 -12.8718 -12.8468 -12.8468 -12.8358 -12.8358 -12.8081 -12.8081 -9.5837 -9.5837 -9.5544 -9.5544 -8.5214 -8.5214 -8.4859 -8.4859 -8.3692 -8.3692 -8.3467 -8.3467 -1.8985 -1.8985 -1.5540 -1.5540 0.5560 0.5560 2.1428 2.1428 4.9530 4.9530 5.4333 5.4333 5.9548 5.9548 6.3122 6.3122 6.5657 6.5657 6.7836 6.7836 8.6705 8.6705 9.3447 9.3447 9.6342 9.6342 10.6690 10.6690 11.0459 11.0459 11.3514 11.3514 11.7448 11.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 6390 PWs) bands (ev): -26.6995 -26.6995 -26.6995 -26.6995 -13.9209 -13.9209 -13.9209 -13.9209 -13.8905 -13.8905 -13.8905 -13.8905 -12.9169 -12.9169 -12.9169 -12.9169 -12.8623 -12.8623 -12.8623 -12.8623 -12.8197 -12.8197 -12.8197 -12.8197 -9.5785 -9.5785 -9.5785 -9.5785 -8.5208 -8.5208 -8.5208 -8.5208 -8.3616 -8.3616 -8.3616 -8.3616 -1.5792 -1.5792 -1.5792 -1.5792 1.3373 1.3373 1.3373 1.3373 4.5187 4.5187 4.5187 4.5187 6.1982 6.1982 6.1982 6.1982 6.5671 6.5671 6.5671 6.5671 9.4633 9.4633 9.4633 9.4633 9.6862 9.6862 9.6862 9.6862 11.0280 11.0280 11.0280 11.0280 12.9796 12.9796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1620 ( 6408 PWs) bands (ev): -26.6995 -26.6995 -26.6995 -26.6995 -13.9209 -13.9209 -13.9209 -13.9209 -13.8905 -13.8905 -13.8905 -13.8905 -12.9170 -12.9170 -12.9170 -12.9170 -12.8623 -12.8623 -12.8623 -12.8623 -12.8197 -12.8197 -12.8197 -12.8197 -9.5784 -9.5784 -9.5784 -9.5784 -8.5208 -8.5208 -8.5208 -8.5208 -8.3612 -8.3612 -8.3612 -8.3612 -1.5555 -1.5555 -1.5555 -1.5555 1.2046 1.2046 1.2046 1.2046 4.9747 4.9747 4.9747 4.9747 5.8638 5.8638 5.8638 5.8638 6.5549 6.5549 6.5549 6.5549 9.6101 9.6101 9.6101 9.6101 9.9525 9.9525 9.9525 9.9525 10.6387 10.6387 10.6387 10.6387 12.2597 12.2597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 6423 PWs) bands (ev): -26.7058 -26.7058 -26.6978 -26.6978 -13.9430 -13.9430 -13.9044 -13.9044 -13.8955 -13.8955 -13.8837 -13.8837 -12.9328 -12.9328 -12.9044 -12.9044 -12.8710 -12.8710 -12.8524 -12.8524 -12.8314 -12.8314 -12.8064 -12.8064 -9.5821 -9.5821 -9.5346 -9.5346 -8.5102 -8.5102 -8.4506 -8.4506 -8.3734 -8.3734 -8.3421 -8.3421 -2.2551 -2.2551 -1.5723 -1.5723 0.2795 0.2795 3.1397 3.1397 5.1723 5.1723 5.2518 5.2518 5.7641 5.7641 6.7020 6.7020 6.8819 6.8819 7.1636 7.1636 7.5216 7.5216 9.6258 9.6258 10.5843 10.5844 10.6891 10.6891 10.8416 10.8416 11.5076 11.5076 11.8346 11.8346 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 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 0.1667 0.1620 ( 6391 PWs) bands (ev): -26.7058 -26.7058 -26.6978 -26.6978 -13.9430 -13.9430 -13.9044 -13.9044 -13.8956 -13.8956 -13.8837 -13.8837 -12.9328 -12.9328 -12.9045 -12.9045 -12.8711 -12.8711 -12.8524 -12.8524 -12.8314 -12.8314 -12.8064 -12.8064 -9.5805 -9.5805 -9.5359 -9.5359 -8.5077 -8.5077 -8.4530 -8.4530 -8.3730 -8.3730 -8.3424 -8.3424 -2.1539 -2.1539 -1.6882 -1.6882 0.2790 0.2790 2.8769 2.8769 5.4698 5.4698 5.7405 5.7405 5.9108 5.9108 6.5264 6.5264 6.7654 6.7654 6.8831 6.8831 8.0328 8.0328 9.5035 9.5035 9.9200 9.9200 10.5582 10.5582 10.7746 10.7746 10.8790 10.8790 11.4035 11.4035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 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 0.3333-0.0000 ( 6405 PWs) bands (ev): -26.7019 -26.7019 -26.6972 -26.6972 -13.9340 -13.9340 -13.9114 -13.9114 -13.8934 -13.8934 -13.8834 -13.8834 -12.9250 -12.9250 -12.9055 -12.9055 -12.8760 -12.8760 -12.8427 -12.8427 -12.8346 -12.8346 -12.8154 -12.8154 -9.5858 -9.5858 -9.5591 -9.5591 -8.5155 -8.5155 -8.4837 -8.4837 -8.3886 -8.3886 -8.3655 -8.3655 -1.9134 -1.9134 -1.4952 -1.4952 0.7286 0.7286 2.4323 2.4323 4.7490 4.7490 4.9155 4.9155 5.9128 5.9128 6.3555 6.3555 6.4666 6.4666 6.8067 6.8067 7.3353 7.3353 8.9294 8.9294 10.3222 10.3222 11.1950 11.1950 11.3001 11.3001 11.7612 11.7612 12.0706 12.0706 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 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 0.3333 0.1620 ( 6398 PWs) bands (ev): -26.7018 -26.7018 -26.6972 -26.6972 -13.9340 -13.9340 -13.9114 -13.9114 -13.8934 -13.8934 -13.8834 -13.8834 -12.9250 -12.9250 -12.9056 -12.9056 -12.8760 -12.8760 -12.8427 -12.8427 -12.8346 -12.8346 -12.8154 -12.8154 -9.5849 -9.5849 -9.5598 -9.5598 -8.5142 -8.5142 -8.4849 -8.4849 -8.3880 -8.3880 -8.3656 -8.3656 -1.8373 -1.8373 -1.5504 -1.5504 0.6705 0.6705 2.2357 2.2357 5.0252 5.0252 5.4530 5.4530 5.9277 5.9277 6.1186 6.1186 6.2816 6.2816 6.6167 6.6167 7.7687 7.7687 9.1916 9.1916 9.8335 9.8335 10.3662 10.3662 10.9892 10.9892 11.4288 11.4289 11.9249 11.9250 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 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 = 0.1667-0.5000 0.0000 ( 6396 PWs) bands (ev): -26.6984 -26.6984 -26.6984 -26.6984 -13.9259 -13.9259 -13.9185 -13.9185 -13.8916 -13.8916 -13.8841 -13.8841 -12.9227 -12.9227 -12.9030 -12.9030 -12.8722 -12.8722 -12.8555 -12.8555 -12.8247 -12.8247 -12.8215 -12.8215 -9.5804 -9.5804 -9.5800 -9.5800 -8.5194 -8.5194 -8.5068 -8.5068 -8.3874 -8.3874 -8.3748 -8.3748 -1.5920 -1.5920 -1.5903 -1.5903 1.4623 1.4623 1.4656 1.4656 4.6615 4.6615 4.6916 4.6916 6.2121 6.2121 6.2672 6.2672 6.4347 6.4347 6.4724 6.4724 7.7160 7.7160 7.7586 7.7586 10.4923 10.4923 10.5632 10.5632 12.1149 12.1149 12.1234 12.1234 12.4083 12.4122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1620 ( 6400 PWs) bands (ev): -26.6984 -26.6984 -26.6984 -26.6984 -13.9259 -13.9259 -13.9185 -13.9185 -13.8916 -13.8916 -13.8841 -13.8841 -12.9227 -12.9227 -12.9030 -12.9030 -12.8722 -12.8722 -12.8555 -12.8555 -12.8248 -12.8248 -12.8215 -12.8215 -9.5802 -9.5802 -9.5799 -9.5799 -8.5194 -8.5194 -8.5069 -8.5069 -8.3871 -8.3871 -8.3746 -8.3746 -1.5706 -1.5706 -1.5687 -1.5687 1.3353 1.3353 1.3398 1.3398 5.0753 5.0753 5.1040 5.1040 5.9688 5.9688 5.9969 5.9969 6.3287 6.3287 6.3745 6.3745 8.0567 8.0567 8.1274 8.1274 10.1366 10.1366 10.1653 10.1653 11.1720 11.1720 11.2321 11.2321 12.4521 12.4528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9537 0.9537 0.1025 0.1025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 6407 PWs) bands (ev): -26.6987 -26.6987 -26.6960 -26.6960 -13.9311 -13.9311 -13.9175 -13.9175 -13.8889 -13.8889 -13.8797 -13.8797 -12.9202 -12.9202 -12.9000 -12.9000 -12.8786 -12.8786 -12.8382 -12.8382 -12.8334 -12.8334 -12.8316 -12.8316 -9.5877 -9.5877 -9.5727 -9.5727 -8.5074 -8.5074 -8.4855 -8.4855 -8.4189 -8.4189 -8.3951 -8.3951 -1.7631 -1.7631 -1.5340 -1.5340 1.1386 1.1386 2.4183 2.4183 4.7614 4.7614 4.9881 4.9881 5.2472 5.2472 6.2582 6.2582 6.6106 6.6106 6.7106 6.7106 6.8966 6.8966 7.3321 7.3321 10.7830 10.7830 11.0393 11.0393 11.2527 11.2527 11.4208 11.4208 12.4148 12.4148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1620 ( 6399 PWs) bands (ev): -26.6987 -26.6987 -26.6960 -26.6960 -13.9311 -13.9311 -13.9175 -13.9175 -13.8889 -13.8889 -13.8797 -13.8797 -12.9202 -12.9202 -12.9000 -12.9000 -12.8786 -12.8786 -12.8383 -12.8383 -12.8334 -12.8334 -12.8316 -12.8316 -9.5871 -9.5871 -9.5730 -9.5730 -8.5067 -8.5067 -8.4858 -8.4858 -8.4187 -8.4187 -8.3953 -8.3953 -1.7087 -1.7087 -1.5579 -1.5579 1.0530 1.0530 2.2552 2.2552 4.7708 4.7708 5.3550 5.3550 5.5847 5.5847 6.1919 6.1919 6.2859 6.2859 6.3823 6.3823 7.5093 7.5093 7.7983 7.7983 9.7157 9.7157 10.0772 10.0772 10.6014 10.6014 11.1915 11.1915 12.8264 12.8265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 6422 PWs) bands (ev): -26.6962 -26.6962 -26.6962 -26.6962 -13.9280 -13.9280 -13.9219 -13.9219 -13.8854 -13.8854 -13.8792 -13.8792 -12.9193 -12.9193 -12.8971 -12.8971 -12.8714 -12.8714 -12.8506 -12.8506 -12.8333 -12.8333 -12.8317 -12.8317 -9.5849 -9.5849 -9.5846 -9.5846 -8.5093 -8.5093 -8.4900 -8.4900 -8.4256 -8.4256 -8.4063 -8.4063 -1.6234 -1.6234 -1.6218 -1.6218 1.8242 1.8242 1.8270 1.8270 4.7369 4.7369 4.8138 4.8138 5.7450 5.7450 5.8641 5.8641 6.5548 6.5548 6.5939 6.5939 6.8310 6.8310 6.8495 6.8495 10.7790 10.7790 10.8346 10.8346 11.2165 11.2165 11.2293 11.2293 12.1271 12.1272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1620 ( 6402 PWs) bands (ev): -26.6962 -26.6962 -26.6962 -26.6962 -13.9280 -13.9280 -13.9219 -13.9219 -13.8854 -13.8854 -13.8792 -13.8792 -12.9193 -12.9193 -12.8971 -12.8971 -12.8714 -12.8714 -12.8506 -12.8506 -12.8333 -12.8333 -12.8318 -12.8318 -9.5847 -9.5847 -9.5844 -9.5844 -8.5089 -8.5089 -8.4898 -8.4898 -8.4256 -8.4256 -8.4065 -8.4065 -1.6065 -1.6065 -1.6046 -1.6046 1.7070 1.7070 1.7117 1.7117 4.8613 4.8613 4.9158 4.9158 5.9697 5.9697 6.0436 6.0436 6.2479 6.2479 6.2577 6.2577 7.3917 7.3917 7.4226 7.4226 9.7052 9.7052 9.7069 9.7069 10.7713 10.7713 10.7886 10.7886 12.9250 12.9250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 6384 PWs) bands (ev): -26.6951 -26.6951 -26.6951 -26.6951 -13.9263 -13.9263 -13.9263 -13.9263 -13.8797 -13.8797 -13.8797 -13.8797 -12.9090 -12.9090 -12.9090 -12.9090 -12.8525 -12.8525 -12.8525 -12.8525 -12.8410 -12.8410 -12.8410 -12.8410 -9.5877 -9.5877 -9.5877 -9.5877 -8.4970 -8.4970 -8.4970 -8.4970 -8.4280 -8.4280 -8.4280 -8.4280 -1.6418 -1.6418 -1.6418 -1.6418 2.1141 2.1141 2.1141 2.1141 4.4024 4.4024 4.4024 4.4024 5.8540 5.8540 5.8540 5.8540 6.5720 6.5720 6.5720 6.5720 6.7251 6.7251 6.7251 6.7251 10.7396 10.7396 10.7396 10.7396 11.1562 11.1562 11.1562 11.1562 11.9402 11.9402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1620 ( 6428 PWs) bands (ev): -26.6951 -26.6951 -26.6951 -26.6951 -13.9263 -13.9263 -13.9263 -13.9263 -13.8797 -13.8797 -13.8797 -13.8797 -12.9090 -12.9090 -12.9090 -12.9090 -12.8526 -12.8526 -12.8526 -12.8526 -12.8411 -12.8411 -12.8411 -12.8411 -9.5875 -9.5875 -9.5875 -9.5875 -8.4964 -8.4964 -8.4964 -8.4964 -8.4284 -8.4284 -8.4284 -8.4284 -1.6270 -1.6270 -1.6270 -1.6270 1.9990 1.9990 1.9990 1.9990 4.3988 4.3988 4.3988 4.3988 6.2006 6.2006 6.2006 6.2006 6.2669 6.2669 6.2669 6.2669 7.3656 7.3656 7.3656 7.3656 9.3916 9.3916 9.3916 9.3916 10.7314 10.7314 10.7314 10.7314 12.8655 12.8657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1667 0.1620 ( 6378 PWs) bands (ev): -26.7076 -26.7076 -26.6983 -26.6983 -13.9465 -13.9465 -13.9019 -13.9019 -13.8959 -13.8959 -13.8846 -13.8846 -12.9373 -12.9373 -12.9003 -12.9003 -12.8666 -12.8666 -12.8620 -12.8620 -12.8312 -12.8312 -12.8007 -12.8007 -9.5778 -9.5778 -9.5258 -9.5258 -8.5088 -8.5088 -8.4409 -8.4409 -8.3615 -8.3615 -8.3235 -8.3235 -2.2866 -2.2866 -1.7660 -1.7660 0.1448 0.1448 3.0090 3.0090 5.4281 5.4281 5.9920 5.9920 6.5765 6.5765 6.7272 6.7272 7.0686 7.0686 7.2043 7.2043 8.4007 8.4007 8.6553 8.6553 9.3868 9.3868 10.0554 10.0554 10.7527 10.7527 11.0814 11.0814 11.3829 11.3829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.1620 ( 6403 PWs) bands (ev): -26.7033 -26.7033 -26.6980 -26.6980 -13.9350 -13.9350 -13.9091 -13.9091 -13.8935 -13.8935 -13.8872 -13.8872 -12.9287 -12.9287 -12.9068 -12.9068 -12.8718 -12.8718 -12.8468 -12.8468 -12.8358 -12.8358 -12.8081 -12.8081 -9.5837 -9.5837 -9.5544 -9.5544 -8.5214 -8.5214 -8.4859 -8.4859 -8.3692 -8.3692 -8.3467 -8.3467 -1.8985 -1.8985 -1.5540 -1.5540 0.5560 0.5560 2.1428 2.1428 4.9530 4.9530 5.4333 5.4333 5.9548 5.9548 6.3122 6.3122 6.5657 6.5657 6.7836 6.7836 8.6705 8.6705 9.3447 9.3447 9.6342 9.6342 10.6690 10.6690 11.0458 11.0459 11.3514 11.3514 11.7448 11.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667-0.0000 ( 6423 PWs) bands (ev): -26.7058 -26.7058 -26.6978 -26.6978 -13.9430 -13.9430 -13.9044 -13.9044 -13.8955 -13.8955 -13.8837 -13.8837 -12.9328 -12.9328 -12.9044 -12.9044 -12.8710 -12.8710 -12.8524 -12.8524 -12.8314 -12.8314 -12.8064 -12.8064 -9.5821 -9.5821 -9.5346 -9.5346 -8.5102 -8.5102 -8.4506 -8.4506 -8.3734 -8.3734 -8.3421 -8.3421 -2.2551 -2.2551 -1.5723 -1.5723 0.2795 0.2795 3.1397 3.1397 5.1723 5.1723 5.2518 5.2518 5.7641 5.7641 6.7020 6.7020 6.8819 6.8819 7.1636 7.1636 7.5216 7.5216 9.6258 9.6258 10.5843 10.5844 10.6891 10.6891 10.8416 10.8416 11.5076 11.5076 11.8345 11.8347 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 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 = 0.1667-0.1667 0.1620 ( 6391 PWs) bands (ev): -26.7058 -26.7058 -26.6978 -26.6978 -13.9430 -13.9430 -13.9044 -13.9044 -13.8956 -13.8956 -13.8837 -13.8837 -12.9328 -12.9328 -12.9045 -12.9045 -12.8711 -12.8711 -12.8524 -12.8524 -12.8314 -12.8314 -12.8064 -12.8064 -9.5805 -9.5805 -9.5359 -9.5359 -8.5077 -8.5077 -8.4530 -8.4530 -8.3730 -8.3730 -8.3424 -8.3424 -2.1539 -2.1539 -1.6882 -1.6882 0.2790 0.2790 2.8769 2.8769 5.4698 5.4698 5.7405 5.7405 5.9108 5.9108 6.5264 6.5264 6.7654 6.7654 6.8831 6.8831 8.0328 8.0328 9.5035 9.5035 9.9200 9.9200 10.5582 10.5582 10.7746 10.7746 10.8790 10.8790 11.4035 11.4036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 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 0.1667 0.1620 ( 6391 PWs) bands (ev): -26.7058 -26.7058 -26.6978 -26.6978 -13.9430 -13.9430 -13.9044 -13.9044 -13.8956 -13.8956 -13.8837 -13.8837 -12.9328 -12.9328 -12.9045 -12.9045 -12.8711 -12.8711 -12.8524 -12.8524 -12.8314 -12.8314 -12.8064 -12.8064 -9.5805 -9.5805 -9.5359 -9.5359 -8.5077 -8.5077 -8.4530 -8.4530 -8.3730 -8.3730 -8.3424 -8.3424 -2.1539 -2.1539 -1.6882 -1.6882 0.2790 0.2790 2.8769 2.8769 5.4698 5.4698 5.7405 5.7405 5.9108 5.9108 6.5264 6.5264 6.7654 6.7654 6.8831 6.8831 8.0328 8.0328 9.5035 9.5035 9.9200 9.9200 10.5582 10.5582 10.7746 10.7746 10.8790 10.8790 11.4035 11.4036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 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 = 0.3333-0.1667-0.0000 ( 6405 PWs) bands (ev): -26.7019 -26.7019 -26.6972 -26.6972 -13.9340 -13.9340 -13.9114 -13.9114 -13.8934 -13.8934 -13.8834 -13.8834 -12.9250 -12.9250 -12.9055 -12.9055 -12.8760 -12.8760 -12.8427 -12.8427 -12.8346 -12.8346 -12.8154 -12.8154 -9.5858 -9.5858 -9.5591 -9.5591 -8.5155 -8.5155 -8.4837 -8.4837 -8.3886 -8.3886 -8.3655 -8.3655 -1.9134 -1.9134 -1.4952 -1.4952 0.7286 0.7286 2.4323 2.4323 4.7490 4.7490 4.9155 4.9155 5.9128 5.9128 6.3555 6.3555 6.4666 6.4666 6.8067 6.8067 7.3353 7.3353 8.9294 8.9294 10.3222 10.3222 11.1950 11.1950 11.3001 11.3001 11.7612 11.7612 12.0706 12.0707 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 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 =-0.1667-0.3333 0.1620 ( 6398 PWs) bands (ev): -26.7018 -26.7018 -26.6972 -26.6972 -13.9340 -13.9340 -13.9114 -13.9114 -13.8934 -13.8934 -13.8834 -13.8834 -12.9250 -12.9250 -12.9056 -12.9056 -12.8760 -12.8760 -12.8427 -12.8427 -12.8346 -12.8346 -12.8154 -12.8154 -9.5849 -9.5849 -9.5598 -9.5598 -8.5142 -8.5142 -8.4849 -8.4849 -8.3880 -8.3880 -8.3656 -8.3656 -1.8373 -1.8373 -1.5504 -1.5504 0.6705 0.6705 2.2357 2.2357 5.0252 5.0252 5.4530 5.4530 5.9277 5.9277 6.1186 6.1186 6.2816 6.2816 6.6167 6.6167 7.7687 7.7687 9.1916 9.1916 9.8335 9.8335 10.3662 10.3662 10.9892 10.9892 11.4288 11.4289 11.9248 11.9249 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 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 = 0.3333-0.1667 0.1620 ( 6398 PWs) bands (ev): -26.7018 -26.7018 -26.6972 -26.6972 -13.9340 -13.9340 -13.9114 -13.9114 -13.8934 -13.8934 -13.8834 -13.8834 -12.9250 -12.9250 -12.9056 -12.9056 -12.8760 -12.8760 -12.8427 -12.8427 -12.8346 -12.8346 -12.8154 -12.8154 -9.5849 -9.5849 -9.5598 -9.5598 -8.5142 -8.5142 -8.4849 -8.4849 -8.3880 -8.3880 -8.3656 -8.3656 -1.8373 -1.8373 -1.5504 -1.5504 0.6705 0.6705 2.2357 2.2357 5.0252 5.0252 5.4530 5.4530 5.9277 5.9277 6.1186 6.1186 6.2816 6.2816 6.6167 6.6167 7.7687 7.7687 9.1916 9.1916 9.8335 9.8335 10.3662 10.3662 10.9892 10.9892 11.4288 11.4288 11.9248 11.9250 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 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 0.1667 0.1620 ( 6398 PWs) bands (ev): -26.7018 -26.7018 -26.6972 -26.6972 -13.9340 -13.9340 -13.9114 -13.9114 -13.8934 -13.8934 -13.8834 -13.8834 -12.9250 -12.9250 -12.9056 -12.9056 -12.8760 -12.8760 -12.8427 -12.8427 -12.8346 -12.8346 -12.8154 -12.8154 -9.5849 -9.5849 -9.5598 -9.5598 -8.5142 -8.5142 -8.4849 -8.4849 -8.3880 -8.3880 -8.3656 -8.3656 -1.8373 -1.8373 -1.5504 -1.5504 0.6705 0.6705 2.2357 2.2357 5.0252 5.0252 5.4530 5.4530 5.9277 5.9277 6.1186 6.1186 6.2816 6.2816 6.6167 6.6167 7.7687 7.7687 9.1916 9.1916 9.8335 9.8335 10.3662 10.3662 10.9892 10.9892 11.4288 11.4289 11.9250 11.9250 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 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 0.5000 0.1620 ( 6400 PWs) bands (ev): -26.6984 -26.6984 -26.6984 -26.6984 -13.9259 -13.9259 -13.9185 -13.9185 -13.8916 -13.8916 -13.8841 -13.8841 -12.9227 -12.9227 -12.9030 -12.9030 -12.8722 -12.8722 -12.8555 -12.8555 -12.8248 -12.8248 -12.8215 -12.8215 -9.5802 -9.5802 -9.5799 -9.5799 -8.5194 -8.5194 -8.5069 -8.5069 -8.3871 -8.3871 -8.3746 -8.3746 -1.5706 -1.5706 -1.5687 -1.5687 1.3353 1.3353 1.3398 1.3398 5.0753 5.0753 5.1040 5.1040 5.9688 5.9688 5.9969 5.9969 6.3287 6.3287 6.3745 6.3745 8.0567 8.0567 8.1274 8.1274 10.1366 10.1366 10.1653 10.1653 11.1720 11.1720 11.2321 11.2321 12.4522 12.4524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9537 0.9537 0.1025 0.1025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333-0.0000 ( 6407 PWs) bands (ev): -26.6987 -26.6987 -26.6960 -26.6960 -13.9311 -13.9311 -13.9175 -13.9175 -13.8889 -13.8889 -13.8797 -13.8797 -12.9202 -12.9202 -12.9000 -12.9000 -12.8786 -12.8786 -12.8382 -12.8382 -12.8334 -12.8334 -12.8316 -12.8316 -9.5877 -9.5877 -9.5727 -9.5727 -8.5074 -8.5074 -8.4855 -8.4855 -8.4189 -8.4189 -8.3951 -8.3951 -1.7631 -1.7631 -1.5340 -1.5340 1.1386 1.1386 2.4183 2.4183 4.7614 4.7614 4.9881 4.9881 5.2472 5.2472 6.2582 6.2582 6.6106 6.6106 6.7106 6.7106 6.8966 6.8966 7.3321 7.3321 10.7830 10.7830 11.0393 11.0393 11.2527 11.2527 11.4208 11.4208 12.4148 12.4148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.1620 ( 6399 PWs) bands (ev): -26.6987 -26.6987 -26.6960 -26.6960 -13.9311 -13.9311 -13.9175 -13.9175 -13.8889 -13.8889 -13.8797 -13.8797 -12.9202 -12.9202 -12.9000 -12.9000 -12.8786 -12.8786 -12.8383 -12.8383 -12.8334 -12.8334 -12.8316 -12.8316 -9.5871 -9.5871 -9.5730 -9.5730 -8.5067 -8.5067 -8.4858 -8.4858 -8.4187 -8.4187 -8.3953 -8.3953 -1.7087 -1.7087 -1.5579 -1.5579 1.0530 1.0530 2.2552 2.2552 4.7708 4.7708 5.3550 5.3550 5.5847 5.5847 6.1919 6.1919 6.2859 6.2859 6.3823 6.3823 7.5093 7.5093 7.7983 7.7983 9.7157 9.7157 10.0772 10.0772 10.6014 10.6014 11.1915 11.1915 12.8264 12.8265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.1620 ( 6399 PWs) bands (ev): -26.6987 -26.6987 -26.6960 -26.6960 -13.9311 -13.9311 -13.9175 -13.9175 -13.8889 -13.8889 -13.8797 -13.8797 -12.9202 -12.9202 -12.9000 -12.9000 -12.8786 -12.8786 -12.8383 -12.8383 -12.8334 -12.8334 -12.8316 -12.8316 -9.5871 -9.5871 -9.5730 -9.5730 -8.5067 -8.5067 -8.4858 -8.4858 -8.4187 -8.4187 -8.3953 -8.3953 -1.7087 -1.7087 -1.5579 -1.5579 1.0530 1.0530 2.2552 2.2552 4.7708 4.7708 5.3550 5.3550 5.5847 5.5847 6.1919 6.1919 6.2859 6.2859 6.3823 6.3823 7.5093 7.5093 7.7983 7.7983 9.7157 9.7157 10.0772 10.0772 10.6014 10.6014 11.1915 11.1915 12.8265 12.8265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.1620 ( 6402 PWs) bands (ev): -26.6962 -26.6962 -26.6962 -26.6962 -13.9280 -13.9280 -13.9219 -13.9219 -13.8854 -13.8854 -13.8792 -13.8792 -12.9193 -12.9193 -12.8971 -12.8971 -12.8714 -12.8714 -12.8506 -12.8506 -12.8333 -12.8333 -12.8318 -12.8318 -9.5847 -9.5847 -9.5844 -9.5844 -8.5089 -8.5089 -8.4898 -8.4898 -8.4256 -8.4256 -8.4065 -8.4065 -1.6065 -1.6065 -1.6046 -1.6046 1.7070 1.7070 1.7117 1.7117 4.8613 4.8613 4.9158 4.9158 5.9697 5.9697 6.0436 6.0436 6.2479 6.2479 6.2577 6.2577 7.3917 7.3917 7.4226 7.4226 9.7052 9.7052 9.7069 9.7069 10.7713 10.7713 10.7886 10.7886 12.9250 12.9250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0979 ev ! total energy = -494.67094646 Ry Harris-Foulkes estimate = -494.67094646 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -190.38788143 Ry hartree contribution = 124.25151349 Ry xc contribution = -141.74685195 Ry ewald contribution = -286.78758452 Ry smearing contrib. (-TS) = -0.00014205 Ry convergence has been achieved in 10 iterations Writing output data file SrSnP.save init_run : 2.45s CPU 2.55s WALL ( 1 calls) electrons : 73.26s CPU 74.15s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 2.06s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 61.94s CPU 62.65s WALL ( 10 calls) sum_band : 10.00s CPU 10.13s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.04s WALL ( 11 calls) newd : 1.33s CPU 1.36s WALL ( 11 calls) mix_rho : 0.02s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.25s WALL ( 714 calls) cegterg : 58.34s CPU 58.92s WALL ( 340 calls) Called by sum_band: sum_band:bec : 2.25s CPU 2.26s WALL ( 340 calls) addusdens : 0.89s CPU 0.90s WALL ( 10 calls) Called by *egterg: h_psi : 35.76s CPU 36.03s WALL ( 1743 calls) s_psi : 2.96s CPU 3.01s WALL ( 1743 calls) g_psi : 0.09s CPU 0.09s WALL ( 1369 calls) cdiaghg : 14.78s CPU 15.03s WALL ( 1709 calls) cegterg:over : 2.37s CPU 2.29s WALL ( 1369 calls) cegterg:upda : 1.82s CPU 1.93s WALL ( 1369 calls) cegterg:last : 0.66s CPU 0.63s WALL ( 340 calls) cdiaghg:chol : 0.85s CPU 0.87s WALL ( 1709 calls) cdiaghg:inve : 0.59s CPU 0.57s WALL ( 1709 calls) cdiaghg:para : 0.81s CPU 0.98s WALL ( 3418 calls) Called by h_psi: h_psi:vloc : 29.43s CPU 29.73s WALL ( 1743 calls) h_psi:vnl : 6.20s CPU 6.18s WALL ( 1743 calls) add_vuspsi : 3.34s CPU 3.38s WALL ( 1743 calls) General routines calbec : 3.80s CPU 3.78s WALL ( 2083 calls) fft : 0.09s CPU 0.10s WALL ( 325 calls) ffts : 0.01s CPU 0.02s WALL ( 84 calls) fftw : 32.57s CPU 32.95s WALL ( 302768 calls) interpolate : 0.04s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 10.68s CPU 11.07s WALL ( 303177 calls) PWSCF : 1m20.89s CPU 1m24.80s WALL This run was terminated on: 21: 7:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=