Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:18 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 37 22 6 1335 604 98 Max 38 23 7 1342 619 103 Sum 1361 805 241 48189 21925 3631 bravais-lattice index = 14 lattice parameter (alat) = 7.2743 a.u. unit-cell volume = 489.3804 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.274311 celldm(2)= 1.000000 celldm(3)= 1.271367 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 1.271367 ) 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 0.786555 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sn 14.00 118.71000 Sn( 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= 55 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1573110), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3146220), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.1573110), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.3146220), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.1573110), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.3146220), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.1573110), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.3146220), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.1666667 0.1573110), wk = 0.0222222 k( 15) = ( 0.1666667 0.1666667 0.3146220), wk = 0.0222222 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0222222 k( 17) = ( 0.1666667 0.3333333 0.1573110), wk = 0.0222222 k( 18) = ( 0.1666667 0.3333333 0.3146220), wk = 0.0222222 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.1573110), wk = 0.0222222 k( 21) = ( 0.1666667 -0.5000000 0.3146220), wk = 0.0222222 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 23) = ( 0.3333333 0.3333333 0.1573110), wk = 0.0222222 k( 24) = ( 0.3333333 0.3333333 0.3146220), wk = 0.0222222 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.1573110), wk = 0.0222222 k( 27) = ( 0.3333333 -0.5000000 0.3146220), wk = 0.0222222 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.1573110), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.3146220), wk = 0.0111111 k( 31) = ( 0.0000000 -0.1666667 0.1573110), wk = 0.0222222 k( 32) = ( 0.0000000 -0.1666667 0.3146220), wk = 0.0222222 k( 33) = ( 0.0000000 -0.3333333 0.1573110), wk = 0.0222222 k( 34) = ( 0.0000000 -0.3333333 0.3146220), wk = 0.0222222 k( 35) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0111111 k( 36) = ( 0.1666667 -0.1666667 0.1573110), wk = 0.0111111 k( 37) = ( -0.1666667 0.1666667 0.1573110), wk = 0.0111111 k( 38) = ( 0.1666667 -0.1666667 0.3146220), wk = 0.0111111 k( 39) = ( -0.1666667 0.1666667 0.3146220), wk = 0.0111111 k( 40) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0222222 k( 41) = ( -0.1666667 -0.3333333 0.1573110), wk = 0.0222222 k( 42) = ( 0.3333333 -0.1666667 0.1573110), wk = 0.0222222 k( 43) = ( -0.3333333 0.1666667 0.1573110), wk = 0.0222222 k( 44) = ( -0.1666667 -0.3333333 0.3146220), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1666667 0.3146220), wk = 0.0222222 k( 46) = ( -0.3333333 0.1666667 0.3146220), wk = 0.0222222 k( 47) = ( -0.1666667 0.5000000 0.1573110), wk = 0.0222222 k( 48) = ( -0.1666667 0.5000000 0.3146220), wk = 0.0222222 k( 49) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 50) = ( 0.3333333 -0.3333333 0.1573110), wk = 0.0111111 k( 51) = ( -0.3333333 0.3333333 0.1573110), wk = 0.0111111 k( 52) = ( 0.3333333 -0.3333333 0.3146220), wk = 0.0111111 k( 53) = ( -0.3333333 0.3333333 0.3146220), wk = 0.0111111 k( 54) = ( -0.3333333 0.5000000 0.1573110), wk = 0.0222222 k( 55) = ( -0.3333333 0.5000000 0.3146220), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0222222 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 23) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 24) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 27) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 k( 31) = ( 0.0000000 -0.1666667 0.2000000), wk = 0.0222222 k( 32) = ( 0.0000000 -0.1666667 0.4000000), wk = 0.0222222 k( 33) = ( 0.0000000 -0.3333333 0.2000000), wk = 0.0222222 k( 34) = ( 0.0000000 -0.3333333 0.4000000), wk = 0.0222222 k( 35) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0111111 k( 36) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0111111 k( 37) = ( -0.1666667 0.1666667 0.2000000), wk = 0.0111111 k( 38) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0111111 k( 39) = ( -0.1666667 0.1666667 0.4000000), wk = 0.0111111 k( 40) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0222222 k( 41) = ( -0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 43) = ( -0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 44) = ( -0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 46) = ( -0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 47) = ( -0.1666667 0.5000000 0.2000000), wk = 0.0222222 k( 48) = ( -0.1666667 0.5000000 0.4000000), wk = 0.0222222 k( 49) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 50) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 51) = ( -0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 52) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0111111 k( 53) = ( -0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 54) = ( -0.3333333 0.5000000 0.2000000), wk = 0.0222222 k( 55) = ( -0.3333333 0.5000000 0.4000000), wk = 0.0222222 Dense grid: 48189 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 21925 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 162, 48) NL pseudopotentials 0.12 Mb ( 81, 96) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1337) G-vector shells 0.00 Mb ( 654) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 162, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.14 Mb ( 96, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 39.99781, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 25.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 6.3 secs total energy = -390.01995462 Ry Harris-Foulkes estimate = -390.96980750 Ry estimated scf accuracy < 1.21099353 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 4.1 total cpu time spent up to now is 11.7 secs total energy = -389.66349857 Ry Harris-Foulkes estimate = -391.63319623 Ry estimated scf accuracy < 5.60150318 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 3.3 total cpu time spent up to now is 16.3 secs total energy = -390.72750349 Ry Harris-Foulkes estimate = -390.74956164 Ry estimated scf accuracy < 0.07645378 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.7 secs total energy = -390.72418786 Ry Harris-Foulkes estimate = -390.73303746 Ry estimated scf accuracy < 0.01789997 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-05, avg # of iterations = 3.8 total cpu time spent up to now is 24.5 secs total energy = -390.73035463 Ry Harris-Foulkes estimate = -390.73189821 Ry estimated scf accuracy < 0.00593192 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 1.0 total cpu time spent up to now is 27.5 secs total energy = -390.73008708 Ry Harris-Foulkes estimate = -390.73065623 Ry estimated scf accuracy < 0.00174582 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 4.0 total cpu time spent up to now is 31.7 secs total energy = -390.73044999 Ry Harris-Foulkes estimate = -390.73045190 Ry estimated scf accuracy < 0.00001303 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-08, avg # of iterations = 3.7 total cpu time spent up to now is 37.0 secs total energy = -390.73045883 Ry Harris-Foulkes estimate = -390.73046124 Ry estimated scf accuracy < 0.00000590 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.0 total cpu time spent up to now is 40.4 secs total energy = -390.73045943 Ry Harris-Foulkes estimate = -390.73045954 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-10, avg # of iterations = 3.4 total cpu time spent up to now is 44.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -12.7282 -12.7282 -12.5922 -12.5922 -12.5718 -12.5718 -12.5284 -12.5284 -11.7524 -11.7524 -11.5809 -11.5809 -11.5559 -11.5559 -11.5275 -11.5275 -11.5071 -11.5071 -11.4720 -11.4720 -10.3826 -10.3826 -7.9216 -7.9216 2.0720 2.0720 2.9300 2.9300 3.4692 3.4692 3.5610 3.5610 6.2176 6.2176 6.4770 6.4770 6.5519 6.5519 9.4783 9.4783 11.5001 11.5001 13.7650 13.7650 14.0002 14.0002 14.2776 14.2776 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1573 ( 2732 PWs) bands (ev): -12.7275 -12.7275 -12.5905 -12.5905 -12.5686 -12.5686 -12.5308 -12.5308 -11.7546 -11.7546 -11.5767 -11.5767 -11.5534 -11.5534 -11.5284 -11.5284 -11.5075 -11.5075 -11.4797 -11.4797 -10.3713 -10.3713 -7.9219 -7.9219 1.2670 1.2670 3.5020 3.5020 3.5966 3.5966 4.1213 4.1213 6.1940 6.1940 6.4704 6.4704 6.5473 6.5473 9.0918 9.0918 11.2097 11.2097 13.0895 13.0895 13.4531 13.4531 13.7992 13.7992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3146 ( 2724 PWs) bands (ev): -12.7265 -12.7265 -12.5876 -12.5876 -12.5621 -12.5621 -12.5361 -12.5361 -11.7583 -11.7583 -11.5716 -11.5716 -11.5437 -11.5437 -11.5299 -11.5299 -11.5079 -11.5079 -11.4961 -11.4961 -10.3530 -10.3530 -7.9222 -7.9222 0.6645 0.6645 3.5666 3.5666 3.6559 3.6559 5.7705 5.7705 6.1565 6.1565 6.4580 6.4580 6.5388 6.5388 7.8717 7.8717 11.1703 11.1703 12.4172 12.4172 12.7631 12.7631 13.2311 13.2311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2730 PWs) bands (ev): -12.7243 -12.7243 -12.5902 -12.5902 -12.5684 -12.5684 -12.5410 -12.5410 -11.7611 -11.7611 -11.5806 -11.5806 -11.5620 -11.5620 -11.5419 -11.5419 -11.5058 -11.5058 -11.4914 -11.4914 -10.1706 -10.1706 -8.0519 -8.0519 1.9725 1.9725 2.9566 2.9566 3.6243 3.6243 3.7192 3.7192 5.8462 5.8462 6.2712 6.2712 6.3137 6.3137 9.3871 9.3871 12.2201 12.2201 12.7077 12.7077 14.2447 14.2447 14.3117 14.3117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1573 ( 2736 PWs) bands (ev): -12.7237 -12.7237 -12.5889 -12.5889 -12.5671 -12.5671 -12.5428 -12.5428 -11.7627 -11.7627 -11.5792 -11.5792 -11.5612 -11.5612 -11.5414 -11.5414 -11.5058 -11.5058 -11.4950 -11.4950 -10.1594 -10.1594 -8.0510 -8.0510 1.3606 1.3606 3.3453 3.3453 3.7237 3.7237 4.1050 4.1050 5.8581 5.8581 6.2722 6.2722 6.3965 6.3965 9.0968 9.0968 11.7865 11.7865 12.2265 12.2265 13.5239 13.5239 14.6201 14.6201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3146 ( 2747 PWs) bands (ev): -12.7227 -12.7227 -12.5865 -12.5865 -12.5649 -12.5649 -12.5462 -12.5462 -11.7653 -11.7653 -11.5774 -11.5774 -11.5574 -11.5574 -11.5413 -11.5413 -11.5099 -11.5099 -11.4982 -11.4982 -10.1411 -10.1411 -8.0496 -8.0496 0.8256 0.8256 3.5158 3.5158 3.7835 3.7835 4.7256 4.7256 5.9268 5.9268 6.2671 6.2671 6.9864 6.9864 8.1733 8.1733 11.2450 11.2450 11.8625 11.8625 12.8757 12.8757 14.5933 14.5933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2720 PWs) bands (ev): -12.7045 -12.7045 -12.6099 -12.6099 -12.5626 -12.5626 -12.5607 -12.5607 -11.7540 -11.7540 -11.6445 -11.6445 -11.5588 -11.5588 -11.5417 -11.5417 -11.5034 -11.5034 -11.4961 -11.4961 -9.6568 -9.6568 -8.4386 -8.4386 1.9140 1.9140 2.7322 2.7322 4.0709 4.0709 4.1960 4.1960 5.3714 5.3714 5.6705 5.6705 6.1092 6.1092 8.3548 8.3548 12.2608 12.2608 13.0322 13.0322 14.3393 14.3393 14.7919 14.7919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1573 ( 2729 PWs) bands (ev): -12.7042 -12.7042 -12.6094 -12.6094 -12.5666 -12.5666 -12.5600 -12.5600 -11.7538 -11.7538 -11.6441 -11.6441 -11.5605 -11.5605 -11.5446 -11.5446 -11.5009 -11.5009 -11.4933 -11.4933 -9.6461 -9.6461 -8.4346 -8.4346 1.6314 1.6314 2.9085 2.9085 3.9873 3.9873 4.2118 4.2118 5.3328 5.3328 5.6716 5.6716 6.4969 6.4969 8.3497 8.3497 11.8485 11.8485 12.8934 12.8934 14.1618 14.1618 14.6046 14.6046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3146 ( 2755 PWs) bands (ev): -12.7037 -12.7037 -12.6086 -12.6086 -12.5702 -12.5702 -12.5619 -12.5619 -11.7534 -11.7534 -11.6434 -11.6434 -11.5605 -11.5605 -11.5517 -11.5517 -11.4976 -11.4976 -11.4886 -11.4886 -9.6287 -9.6287 -8.4280 -8.4280 1.2937 1.2937 3.2000 3.2000 3.7352 3.7352 4.2478 4.2478 5.2444 5.2444 5.6739 5.6739 7.3682 7.3682 8.1537 8.1537 11.1719 11.1719 12.7202 12.7202 13.6645 13.6645 15.2705 15.2705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2724 PWs) bands (ev): -12.6620 -12.6620 -12.6620 -12.6620 -12.5619 -12.5619 -12.5619 -12.5619 -11.7108 -11.7108 -11.7108 -11.7108 -11.5478 -11.5478 -11.5478 -11.5478 -11.4982 -11.4982 -11.4982 -11.4982 -9.0221 -9.0221 -9.0221 -9.0221 2.2071 2.2071 2.2071 2.2071 4.7320 4.7320 4.7320 4.7320 4.9031 4.9031 4.9031 4.9031 6.9153 6.9153 6.9153 6.9153 12.6173 12.6173 12.6173 12.6173 15.1497 15.1497 15.1497 15.1497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1573 ( 2748 PWs) bands (ev): -12.6620 -12.6620 -12.6620 -12.6620 -12.5642 -12.5642 -12.5642 -12.5642 -11.7094 -11.7094 -11.7094 -11.7094 -11.5523 -11.5523 -11.5523 -11.5523 -11.4935 -11.4935 -11.4935 -11.4935 -9.0140 -9.0140 -9.0140 -9.0140 2.1623 2.1623 2.1623 2.1623 4.5409 4.5409 4.5409 4.5409 4.9116 4.9116 4.9116 4.9116 7.2661 7.2661 7.2661 7.2661 12.4100 12.4100 12.4100 12.4100 15.0467 15.0467 15.0467 15.0467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3146 ( 2744 PWs) bands (ev): -12.6619 -12.6619 -12.6619 -12.6619 -12.5680 -12.5680 -12.5680 -12.5680 -11.7070 -11.7070 -11.7070 -11.7070 -11.5584 -11.5584 -11.5584 -11.5584 -11.4870 -11.4870 -11.4870 -11.4870 -9.0008 -9.0008 -9.0008 -9.0008 2.0855 2.0855 2.0855 2.0855 4.3170 4.3170 4.3170 4.3170 4.9308 4.9308 4.9308 4.9308 7.7574 7.7574 7.7574 7.7574 12.0941 12.0941 12.0941 12.0941 14.8400 14.8400 14.8400 14.8400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2743 PWs) bands (ev): -12.7238 -12.7238 -12.5862 -12.5862 -12.5654 -12.5654 -12.5519 -12.5519 -11.7737 -11.7737 -11.5850 -11.5850 -11.5660 -11.5660 -11.5502 -11.5502 -11.5046 -11.5046 -11.4891 -11.4891 -9.9892 -9.9892 -8.1523 -8.1523 1.7649 1.7649 2.8575 2.8575 3.5423 3.5423 4.2425 4.2425 5.5988 5.5988 5.6994 5.6994 6.7470 6.7470 9.2770 9.2770 12.3880 12.3880 12.7674 12.7674 13.3291 13.3291 13.9366 13.9366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1573 ( 2744 PWs) bands (ev): -12.7229 -12.7229 -12.5867 -12.5867 -12.5651 -12.5651 -12.5521 -12.5521 -11.7743 -11.7743 -11.5868 -11.5868 -11.5652 -11.5652 -11.5485 -11.5485 -11.5049 -11.5049 -11.4915 -11.4915 -9.9774 -9.9774 -8.1503 -8.1503 1.3691 1.3691 2.9760 2.9760 3.8010 3.8010 4.2806 4.2806 5.6187 5.6187 5.9865 5.9865 6.7488 6.7488 8.9720 8.9720 12.0751 12.0751 12.4159 12.4159 12.5892 12.5892 14.8006 14.8006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3146 ( 2747 PWs) bands (ev): -12.7215 -12.7215 -12.5873 -12.5873 -12.5649 -12.5649 -12.5522 -12.5522 -11.7752 -11.7752 -11.5906 -11.5906 -11.5627 -11.5627 -11.5446 -11.5446 -11.5096 -11.5096 -11.4929 -11.4929 -9.9580 -9.9580 -8.1470 -8.1470 0.9348 0.9348 3.1151 3.1151 4.0012 4.0012 4.3495 4.3495 5.5018 5.5018 6.7487 6.7487 7.0156 7.0156 8.1663 8.1663 11.1465 11.1465 12.2693 12.2693 12.4564 12.4564 15.3226 15.3226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2747 PWs) bands (ev): -12.7128 -12.7128 -12.6064 -12.6064 -12.5657 -12.5657 -12.5566 -12.5566 -11.7740 -11.7740 -11.6389 -11.6389 -11.5567 -11.5567 -11.5441 -11.5441 -11.4964 -11.4964 -11.4880 -11.4880 -9.5330 -9.5330 -8.4659 -8.4659 1.5431 1.5431 2.3559 2.3559 3.8892 3.8892 4.9683 4.9683 5.1784 5.1784 5.6538 5.6538 6.6501 6.6501 8.3967 8.3967 11.7741 11.7741 12.6609 12.6609 13.8441 13.8441 14.2741 14.2741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1573 ( 2748 PWs) bands (ev): -12.7116 -12.7116 -12.6077 -12.6077 -12.5658 -12.5658 -12.5577 -12.5577 -11.7726 -11.7726 -11.6406 -11.6406 -11.5576 -11.5576 -11.5450 -11.5450 -11.4966 -11.4966 -11.4878 -11.4878 -9.5211 -9.5211 -8.4606 -8.4606 1.4152 1.4152 2.4595 2.4595 3.6148 3.6148 4.9253 4.9253 5.1238 5.1238 6.1460 6.1460 6.7262 6.7262 8.2799 8.2799 11.7274 11.7274 12.4358 12.4358 13.3729 13.3729 14.7441 14.7441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3146 ( 2749 PWs) bands (ev): -12.7094 -12.7094 -12.6099 -12.6099 -12.5657 -12.5657 -12.5599 -12.5599 -11.7702 -11.7702 -11.6436 -11.6436 -11.5572 -11.5572 -11.5480 -11.5480 -11.4986 -11.4986 -11.4856 -11.4856 -9.5018 -9.5018 -8.4520 -8.4520 1.2206 1.2206 2.6902 2.6902 3.2509 3.2509 4.8232 4.8232 5.0852 5.0852 6.4843 6.4843 7.3222 7.3222 7.9457 7.9457 11.3116 11.3116 12.5889 12.5889 13.0824 13.0824 14.9627 14.9627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2752 PWs) bands (ev): -12.6966 -12.6966 -12.6354 -12.6354 -12.5656 -12.5656 -12.5542 -12.5542 -11.7599 -11.7599 -11.6709 -11.6709 -11.5515 -11.5515 -11.5425 -11.5425 -11.4917 -11.4917 -11.4878 -11.4878 -8.9795 -8.9795 -8.9559 -8.9559 1.7457 1.7457 1.7588 1.7588 4.4935 4.4935 4.5157 4.5157 5.6449 5.6449 5.6698 5.6698 7.0535 7.0535 7.0649 7.0649 12.0508 12.0508 12.0554 12.0554 14.3436 14.3436 14.6713 14.6713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1573 ( 2744 PWs) bands (ev): -12.6950 -12.6950 -12.6362 -12.6362 -12.5658 -12.5658 -12.5570 -12.5570 -11.7570 -11.7570 -11.6728 -11.6728 -11.5529 -11.5529 -11.5457 -11.5457 -11.4887 -11.4887 -11.4886 -11.4886 -8.9704 -8.9704 -8.9462 -8.9462 1.7524 1.7524 1.7647 1.7647 4.2086 4.2086 4.2478 4.2478 5.7560 5.7560 5.7573 5.7573 7.2917 7.2917 7.3047 7.3047 12.0036 12.0036 12.0114 12.0114 14.1481 14.1481 14.3749 14.3749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3146 ( 2742 PWs) bands (ev): -12.6924 -12.6924 -12.6376 -12.6376 -12.5662 -12.5662 -12.5617 -12.5617 -11.7520 -11.7520 -11.6759 -11.6759 -11.5550 -11.5550 -11.5514 -11.5514 -11.4896 -11.4896 -11.4841 -11.4841 -8.9556 -8.9556 -8.9305 -8.9305 1.7616 1.7616 1.7723 1.7723 3.8772 3.8772 3.9299 3.9299 5.8218 5.8218 5.8425 5.8425 7.6070 7.6070 7.6346 7.6346 12.1134 12.1134 12.1182 12.1182 13.7804 13.7804 13.9159 13.9159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2774 PWs) bands (ev): -12.7154 -12.7154 -12.6321 -12.6321 -12.5557 -12.5557 -12.5529 -12.5529 -11.7766 -11.7766 -11.6645 -11.6645 -11.5458 -11.5458 -11.5421 -11.5421 -11.4816 -11.4816 -11.4767 -11.4767 -9.2193 -9.2193 -8.5874 -8.5874 1.0401 1.0401 1.5699 1.5699 4.1332 4.1332 4.9406 4.9406 5.9432 5.9432 6.1640 6.1640 7.0305 7.0305 8.2434 8.2434 10.6098 10.6098 11.5275 11.5275 13.8302 13.8302 14.4697 14.4697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1573 ( 2760 PWs) bands (ev): -12.7129 -12.7129 -12.6321 -12.6321 -12.5558 -12.5558 -12.5542 -12.5542 -11.7752 -11.7752 -11.6665 -11.6665 -11.5467 -11.5467 -11.5413 -11.5413 -11.4861 -11.4861 -11.4793 -11.4793 -9.2061 -9.2061 -8.5790 -8.5790 1.0317 1.0317 1.6346 1.6346 3.7744 3.7744 4.7936 4.7936 6.0012 6.0012 6.6166 6.6166 7.0314 7.0314 7.9551 7.9551 11.0033 11.0033 11.4813 11.4813 13.6233 13.6233 14.6688 14.6688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3146 ( 2751 PWs) bands (ev): -12.7086 -12.7086 -12.6322 -12.6322 -12.5584 -12.5584 -12.5540 -12.5540 -11.7728 -11.7728 -11.6701 -11.6701 -11.5479 -11.5479 -11.5398 -11.5398 -11.4945 -11.4945 -11.4827 -11.4827 -9.1849 -9.1849 -8.5653 -8.5653 1.0142 1.0142 1.7562 1.7562 3.3528 3.3528 4.5924 4.5924 6.0607 6.0607 7.0312 7.0312 7.1707 7.1707 7.5282 7.5282 11.6864 11.6864 11.8760 11.8760 13.0628 13.0628 14.5979 14.5979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2764 PWs) bands (ev): -12.7079 -12.7079 -12.6560 -12.6560 -12.5531 -12.5531 -12.5495 -12.5495 -11.7622 -11.7622 -11.6872 -11.6872 -11.5409 -11.5409 -11.5406 -11.5406 -11.4736 -11.4736 -11.4727 -11.4727 -8.8668 -8.8668 -8.8441 -8.8441 1.0134 1.0134 1.0270 1.0270 4.5501 4.5501 4.5657 4.5657 6.6366 6.6366 6.6689 6.6689 7.3397 7.3397 7.3488 7.3488 10.5634 10.5634 10.6318 10.6318 14.0780 14.0780 14.1994 14.1994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1573 ( 2752 PWs) bands (ev): -12.7048 -12.7048 -12.6547 -12.6547 -12.5531 -12.5531 -12.5517 -12.5517 -11.7610 -11.7610 -11.6892 -11.6892 -11.5415 -11.5415 -11.5399 -11.5399 -11.4787 -11.4787 -11.4773 -11.4773 -8.8553 -8.8553 -8.8320 -8.8320 1.0469 1.0469 1.0606 1.0606 4.3120 4.3120 4.3395 4.3395 6.7167 6.7167 6.7316 6.7316 7.3262 7.3262 7.3362 7.3362 10.8315 10.8315 10.8750 10.8750 14.1310 14.1310 14.2747 14.2747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3146 ( 2748 PWs) bands (ev): -12.6997 -12.6997 -12.6527 -12.6527 -12.5555 -12.5555 -12.5530 -12.5530 -11.7591 -11.7591 -11.6927 -11.6927 -11.5431 -11.5431 -11.5379 -11.5379 -11.4882 -11.4882 -11.4835 -11.4835 -8.8366 -8.8366 -8.8125 -8.8125 1.1041 1.1041 1.1178 1.1178 3.9955 3.9955 4.0352 4.0352 6.7874 6.7874 6.7879 6.7879 7.2106 7.2106 7.2488 7.2488 11.7666 11.7666 11.7761 11.7761 13.4323 13.4323 13.5390 13.5390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2752 PWs) bands (ev): -12.6908 -12.6908 -12.6908 -12.6908 -12.5476 -12.5476 -12.5476 -12.5476 -11.7271 -11.7271 -11.7271 -11.7271 -11.5379 -11.5379 -11.5379 -11.5379 -11.4650 -11.4650 -11.4650 -11.4650 -8.7973 -8.7973 -8.7973 -8.7973 0.7053 0.7053 0.7053 0.7053 4.6193 4.6193 4.6193 4.6193 7.1650 7.1650 7.1650 7.1650 7.6304 7.6304 7.6304 7.6304 9.6523 9.6523 9.6523 9.6523 13.9965 13.9965 13.9965 13.9965 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 0.0012 0.0012 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1573 ( 2752 PWs) bands (ev): -12.6876 -12.6876 -12.6876 -12.6876 -12.5487 -12.5487 -12.5487 -12.5487 -11.7280 -11.7280 -11.7280 -11.7280 -11.5369 -11.5369 -11.5369 -11.5369 -11.4724 -11.4724 -11.4724 -11.4724 -8.7844 -8.7844 -8.7844 -8.7844 0.7426 0.7426 0.7426 0.7426 4.4514 4.4514 4.4514 4.4514 7.1649 7.1649 7.1649 7.1649 7.3491 7.3491 7.3491 7.3491 10.2082 10.2082 10.2082 10.2082 14.4176 14.4176 14.4176 14.4176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3146 ( 2788 PWs) bands (ev): -12.6822 -12.6822 -12.6822 -12.6822 -12.5507 -12.5507 -12.5507 -12.5507 -11.7296 -11.7296 -11.7296 -11.7296 -11.5346 -11.5346 -11.5346 -11.5346 -11.4849 -11.4849 -11.4849 -11.4849 -8.7636 -8.7636 -8.7636 -8.7636 0.8057 0.8057 0.8057 0.8057 4.2136 4.2136 4.2136 4.2136 6.9446 6.9446 6.9446 6.9446 7.1647 7.1647 7.1647 7.1647 11.4794 11.4794 11.4794 11.4794 13.8929 13.8929 13.8929 13.8929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1667 0.1573 ( 2736 PWs) bands (ev): -12.7237 -12.7237 -12.5889 -12.5889 -12.5671 -12.5671 -12.5428 -12.5428 -11.7627 -11.7627 -11.5792 -11.5792 -11.5612 -11.5612 -11.5414 -11.5414 -11.5058 -11.5058 -11.4950 -11.4950 -10.1594 -10.1594 -8.0510 -8.0510 1.3606 1.3606 3.3453 3.3453 3.7237 3.7237 4.1050 4.1050 5.8581 5.8581 6.2722 6.2722 6.3965 6.3965 9.0968 9.0968 11.7865 11.7865 12.2265 12.2265 13.5239 13.5239 14.6201 14.6201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1667 0.3146 ( 2747 PWs) bands (ev): -12.7227 -12.7227 -12.5865 -12.5865 -12.5649 -12.5649 -12.5462 -12.5462 -11.7653 -11.7653 -11.5774 -11.5774 -11.5574 -11.5574 -11.5413 -11.5413 -11.5099 -11.5099 -11.4982 -11.4982 -10.1411 -10.1411 -8.0496 -8.0496 0.8256 0.8256 3.5158 3.5158 3.7835 3.7835 4.7256 4.7256 5.9268 5.9268 6.2671 6.2671 6.9864 6.9864 8.1733 8.1733 11.2450 11.2450 11.8625 11.8625 12.8757 12.8757 14.5933 14.5933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.1573 ( 2729 PWs) bands (ev): -12.7042 -12.7042 -12.6094 -12.6094 -12.5666 -12.5666 -12.5600 -12.5600 -11.7538 -11.7538 -11.6441 -11.6441 -11.5605 -11.5605 -11.5446 -11.5446 -11.5009 -11.5009 -11.4933 -11.4933 -9.6461 -9.6461 -8.4346 -8.4346 1.6314 1.6314 2.9085 2.9085 3.9873 3.9873 4.2118 4.2118 5.3328 5.3328 5.6716 5.6716 6.4969 6.4969 8.3497 8.3497 11.8485 11.8485 12.8935 12.8935 14.1618 14.1618 14.6046 14.6046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.3146 ( 2755 PWs) bands (ev): -12.7037 -12.7037 -12.6086 -12.6086 -12.5702 -12.5702 -12.5619 -12.5619 -11.7534 -11.7534 -11.6434 -11.6434 -11.5605 -11.5605 -11.5517 -11.5517 -11.4976 -11.4976 -11.4886 -11.4886 -9.6287 -9.6287 -8.4280 -8.4280 1.2937 1.2937 3.2000 3.2000 3.7352 3.7352 4.2478 4.2478 5.2444 5.2444 5.6739 5.6739 7.3682 7.3682 8.1537 8.1537 11.1719 11.1719 12.7202 12.7202 13.6645 13.6645 15.2705 15.2705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667-0.0000 ( 2743 PWs) bands (ev): -12.7238 -12.7238 -12.5862 -12.5862 -12.5654 -12.5654 -12.5519 -12.5519 -11.7737 -11.7737 -11.5850 -11.5850 -11.5660 -11.5660 -11.5502 -11.5502 -11.5046 -11.5046 -11.4891 -11.4891 -9.9892 -9.9892 -8.1523 -8.1523 1.7649 1.7649 2.8575 2.8575 3.5423 3.5423 4.2425 4.2425 5.5988 5.5988 5.6994 5.6994 6.7470 6.7470 9.2770 9.2770 12.3880 12.3880 12.7674 12.7674 13.3291 13.3291 13.9366 13.9366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.1573 ( 2744 PWs) bands (ev): -12.7229 -12.7229 -12.5867 -12.5867 -12.5651 -12.5651 -12.5521 -12.5521 -11.7743 -11.7743 -11.5868 -11.5868 -11.5652 -11.5652 -11.5485 -11.5485 -11.5049 -11.5049 -11.4915 -11.4915 -9.9774 -9.9774 -8.1503 -8.1503 1.3691 1.3691 2.9760 2.9760 3.8010 3.8010 4.2806 4.2806 5.6187 5.6187 5.9865 5.9865 6.7488 6.7488 8.9720 8.9720 12.0751 12.0751 12.4159 12.4159 12.5892 12.5892 14.8006 14.8006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.1573 ( 2744 PWs) bands (ev): -12.7229 -12.7229 -12.5867 -12.5867 -12.5651 -12.5651 -12.5521 -12.5521 -11.7743 -11.7743 -11.5868 -11.5868 -11.5652 -11.5652 -11.5485 -11.5485 -11.5049 -11.5049 -11.4915 -11.4915 -9.9774 -9.9774 -8.1503 -8.1503 1.3691 1.3691 2.9760 2.9760 3.8010 3.8010 4.2806 4.2806 5.6187 5.6187 5.9865 5.9865 6.7488 6.7488 8.9720 8.9720 12.0751 12.0751 12.4159 12.4159 12.5892 12.5892 14.8006 14.8006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.3146 ( 2747 PWs) bands (ev): -12.7215 -12.7215 -12.5873 -12.5873 -12.5649 -12.5649 -12.5522 -12.5522 -11.7752 -11.7752 -11.5906 -11.5906 -11.5627 -11.5627 -11.5446 -11.5446 -11.5096 -11.5096 -11.4929 -11.4929 -9.9580 -9.9580 -8.1470 -8.1470 0.9348 0.9348 3.1151 3.1151 4.0012 4.0012 4.3495 4.3495 5.5018 5.5018 6.7487 6.7487 7.0156 7.0156 8.1663 8.1663 11.1465 11.1465 12.2693 12.2693 12.4564 12.4564 15.3226 15.3226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.3146 ( 2747 PWs) bands (ev): -12.7215 -12.7215 -12.5873 -12.5873 -12.5649 -12.5649 -12.5522 -12.5522 -11.7752 -11.7752 -11.5906 -11.5906 -11.5627 -11.5627 -11.5446 -11.5446 -11.5096 -11.5096 -11.4929 -11.4929 -9.9580 -9.9580 -8.1470 -8.1470 0.9348 0.9348 3.1151 3.1151 4.0012 4.0012 4.3495 4.3495 5.5018 5.5018 6.7487 6.7487 7.0156 7.0156 8.1663 8.1663 11.1465 11.1465 12.2693 12.2693 12.4564 12.4564 15.3226 15.3226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.0000 ( 2747 PWs) bands (ev): -12.7128 -12.7128 -12.6064 -12.6064 -12.5657 -12.5657 -12.5566 -12.5566 -11.7740 -11.7740 -11.6389 -11.6389 -11.5567 -11.5567 -11.5441 -11.5441 -11.4964 -11.4964 -11.4880 -11.4880 -9.5330 -9.5330 -8.4659 -8.4659 1.5431 1.5431 2.3559 2.3559 3.8892 3.8892 4.9683 4.9683 5.1784 5.1784 5.6538 5.6538 6.6501 6.6501 8.3967 8.3967 11.7741 11.7741 12.6609 12.6609 13.8441 13.8441 14.2741 14.2741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1573 ( 2748 PWs) bands (ev): -12.7116 -12.7116 -12.6077 -12.6077 -12.5658 -12.5658 -12.5577 -12.5577 -11.7726 -11.7726 -11.6406 -11.6406 -11.5576 -11.5576 -11.5450 -11.5450 -11.4966 -11.4966 -11.4878 -11.4878 -9.5211 -9.5211 -8.4606 -8.4606 1.4152 1.4152 2.4595 2.4595 3.6148 3.6148 4.9253 4.9253 5.1238 5.1238 6.1460 6.1460 6.7262 6.7262 8.2799 8.2799 11.7274 11.7274 12.4358 12.4358 13.3729 13.3729 14.7441 14.7441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1573 ( 2748 PWs) bands (ev): -12.7116 -12.7116 -12.6077 -12.6077 -12.5658 -12.5658 -12.5577 -12.5577 -11.7726 -11.7726 -11.6406 -11.6406 -11.5576 -11.5576 -11.5450 -11.5450 -11.4966 -11.4966 -11.4878 -11.4878 -9.5211 -9.5211 -8.4606 -8.4606 1.4152 1.4152 2.4595 2.4595 3.6148 3.6148 4.9253 4.9253 5.1238 5.1238 6.1460 6.1460 6.7262 6.7262 8.2799 8.2799 11.7274 11.7274 12.4358 12.4358 13.3729 13.3729 14.7441 14.7441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.1573 ( 2748 PWs) bands (ev): -12.7116 -12.7116 -12.6077 -12.6077 -12.5658 -12.5658 -12.5577 -12.5577 -11.7726 -11.7726 -11.6406 -11.6406 -11.5576 -11.5576 -11.5450 -11.5450 -11.4966 -11.4966 -11.4878 -11.4878 -9.5211 -9.5211 -8.4606 -8.4606 1.4152 1.4152 2.4595 2.4595 3.6148 3.6148 4.9253 4.9253 5.1238 5.1238 6.1460 6.1460 6.7262 6.7262 8.2799 8.2799 11.7274 11.7274 12.4358 12.4358 13.3729 13.3729 14.7441 14.7441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.3146 ( 2749 PWs) bands (ev): -12.7094 -12.7094 -12.6099 -12.6099 -12.5657 -12.5657 -12.5599 -12.5599 -11.7702 -11.7702 -11.6436 -11.6436 -11.5572 -11.5572 -11.5480 -11.5480 -11.4986 -11.4986 -11.4856 -11.4856 -9.5018 -9.5018 -8.4520 -8.4520 1.2206 1.2206 2.6902 2.6902 3.2509 3.2509 4.8232 4.8232 5.0852 5.0852 6.4843 6.4843 7.3222 7.3222 7.9457 7.9457 11.3115 11.3115 12.5889 12.5889 13.0824 13.0824 14.9626 14.9626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.3146 ( 2749 PWs) bands (ev): -12.7094 -12.7094 -12.6099 -12.6099 -12.5657 -12.5657 -12.5599 -12.5599 -11.7702 -11.7702 -11.6436 -11.6436 -11.5572 -11.5572 -11.5480 -11.5480 -11.4986 -11.4986 -11.4856 -11.4856 -9.5018 -9.5018 -8.4520 -8.4520 1.2206 1.2206 2.6902 2.6902 3.2509 3.2509 4.8232 4.8232 5.0852 5.0852 6.4843 6.4843 7.3222 7.3222 7.9457 7.9457 11.3115 11.3115 12.5889 12.5889 13.0824 13.0824 14.9626 14.9626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.3146 ( 2749 PWs) bands (ev): -12.7094 -12.7094 -12.6099 -12.6099 -12.5657 -12.5657 -12.5599 -12.5599 -11.7702 -11.7702 -11.6436 -11.6436 -11.5572 -11.5572 -11.5480 -11.5480 -11.4986 -11.4986 -11.4856 -11.4856 -9.5018 -9.5018 -8.4520 -8.4520 1.2206 1.2206 2.6902 2.6902 3.2509 3.2509 4.8232 4.8232 5.0852 5.0852 6.4843 6.4843 7.3222 7.3222 7.9457 7.9457 11.3116 11.3116 12.5889 12.5889 13.0824 13.0824 14.9626 14.9627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.1573 ( 2744 PWs) bands (ev): -12.6950 -12.6950 -12.6362 -12.6362 -12.5658 -12.5658 -12.5570 -12.5570 -11.7570 -11.7570 -11.6728 -11.6728 -11.5529 -11.5529 -11.5457 -11.5457 -11.4887 -11.4887 -11.4886 -11.4886 -8.9704 -8.9704 -8.9462 -8.9462 1.7524 1.7524 1.7647 1.7647 4.2086 4.2086 4.2478 4.2478 5.7560 5.7560 5.7573 5.7573 7.2917 7.2917 7.3047 7.3047 12.0036 12.0036 12.0114 12.0114 14.1481 14.1481 14.3749 14.3749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.3146 ( 2742 PWs) bands (ev): -12.6924 -12.6924 -12.6376 -12.6376 -12.5662 -12.5662 -12.5617 -12.5617 -11.7520 -11.7520 -11.6759 -11.6759 -11.5550 -11.5550 -11.5514 -11.5514 -11.4896 -11.4896 -11.4841 -11.4841 -8.9556 -8.9556 -8.9305 -8.9305 1.7616 1.7616 1.7723 1.7723 3.8772 3.8772 3.9299 3.9299 5.8218 5.8218 5.8425 5.8425 7.6070 7.6070 7.6346 7.6346 12.1134 12.1134 12.1182 12.1182 13.7804 13.7804 13.9159 13.9159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333-0.0000 ( 2774 PWs) bands (ev): -12.7154 -12.7154 -12.6321 -12.6321 -12.5557 -12.5557 -12.5529 -12.5529 -11.7766 -11.7766 -11.6645 -11.6645 -11.5458 -11.5458 -11.5421 -11.5421 -11.4816 -11.4816 -11.4767 -11.4767 -9.2193 -9.2193 -8.5874 -8.5874 1.0401 1.0401 1.5699 1.5699 4.1332 4.1332 4.9406 4.9406 5.9432 5.9432 6.1640 6.1640 7.0305 7.0305 8.2434 8.2434 10.6098 10.6098 11.5275 11.5275 13.8302 13.8302 14.4697 14.4697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.1573 ( 2760 PWs) bands (ev): -12.7129 -12.7129 -12.6321 -12.6321 -12.5558 -12.5558 -12.5542 -12.5542 -11.7752 -11.7752 -11.6665 -11.6665 -11.5467 -11.5467 -11.5413 -11.5413 -11.4861 -11.4861 -11.4793 -11.4793 -9.2061 -9.2061 -8.5790 -8.5790 1.0317 1.0317 1.6346 1.6346 3.7744 3.7744 4.7936 4.7936 6.0012 6.0012 6.6166 6.6166 7.0314 7.0314 7.9551 7.9551 11.0033 11.0033 11.4813 11.4813 13.6233 13.6233 14.6688 14.6688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.1573 ( 2760 PWs) bands (ev): -12.7129 -12.7129 -12.6321 -12.6321 -12.5558 -12.5558 -12.5542 -12.5542 -11.7752 -11.7752 -11.6665 -11.6665 -11.5467 -11.5467 -11.5413 -11.5413 -11.4861 -11.4861 -11.4793 -11.4793 -9.2061 -9.2061 -8.5790 -8.5790 1.0317 1.0317 1.6346 1.6346 3.7744 3.7744 4.7936 4.7936 6.0012 6.0012 6.6166 6.6166 7.0314 7.0314 7.9551 7.9551 11.0033 11.0033 11.4813 11.4813 13.6233 13.6233 14.6688 14.6688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.3146 ( 2751 PWs) bands (ev): -12.7086 -12.7086 -12.6322 -12.6322 -12.5584 -12.5584 -12.5540 -12.5540 -11.7728 -11.7728 -11.6701 -11.6701 -11.5479 -11.5479 -11.5398 -11.5398 -11.4945 -11.4945 -11.4827 -11.4827 -9.1849 -9.1849 -8.5653 -8.5653 1.0142 1.0142 1.7562 1.7562 3.3528 3.3528 4.5924 4.5924 6.0607 6.0607 7.0312 7.0312 7.1707 7.1707 7.5282 7.5282 11.6864 11.6864 11.8760 11.8760 13.0628 13.0628 14.5979 14.5979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.3146 ( 2751 PWs) bands (ev): -12.7086 -12.7086 -12.6322 -12.6322 -12.5584 -12.5584 -12.5540 -12.5540 -11.7728 -11.7728 -11.6701 -11.6701 -11.5479 -11.5479 -11.5398 -11.5398 -11.4945 -11.4945 -11.4827 -11.4827 -9.1849 -9.1849 -8.5653 -8.5653 1.0142 1.0142 1.7562 1.7562 3.3528 3.3528 4.5924 4.5924 6.0607 6.0607 7.0312 7.0312 7.1707 7.1707 7.5282 7.5282 11.6864 11.6864 11.8760 11.8760 13.0628 13.0628 14.5979 14.5979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.1573 ( 2752 PWs) bands (ev): -12.7048 -12.7048 -12.6547 -12.6547 -12.5531 -12.5531 -12.5517 -12.5517 -11.7610 -11.7610 -11.6892 -11.6892 -11.5415 -11.5415 -11.5399 -11.5399 -11.4787 -11.4787 -11.4773 -11.4773 -8.8553 -8.8553 -8.8320 -8.8320 1.0469 1.0469 1.0606 1.0606 4.3120 4.3120 4.3395 4.3395 6.7167 6.7167 6.7316 6.7316 7.3262 7.3262 7.3362 7.3362 10.8315 10.8315 10.8750 10.8750 14.1310 14.1310 14.2747 14.2747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.3146 ( 2748 PWs) bands (ev): -12.6997 -12.6997 -12.6527 -12.6527 -12.5555 -12.5555 -12.5530 -12.5530 -11.7591 -11.7591 -11.6927 -11.6927 -11.5431 -11.5431 -11.5379 -11.5379 -11.4882 -11.4882 -11.4835 -11.4835 -8.8366 -8.8366 -8.8125 -8.8125 1.1041 1.1041 1.1178 1.1178 3.9955 3.9955 4.0352 4.0352 6.7874 6.7874 6.7879 6.7879 7.2106 7.2106 7.2488 7.2488 11.7666 11.7666 11.7761 11.7761 13.4323 13.4323 13.5390 13.5390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.5606 ev ! total energy = -390.73045954 Ry Harris-Foulkes estimate = -390.73045955 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.47034372 Ry hartree contribution = 103.34452280 Ry xc contribution = -111.14093126 Ry ewald contribution = -233.46370699 Ry smearing contrib. (-TS) = -0.00000039 Ry convergence has been achieved in 10 iterations Writing output data file SnO.save init_run : 1.27s CPU 1.38s WALL ( 1 calls) electrons : 41.06s CPU 42.00s WALL ( 1 calls) Called by init_run: wfcinit : 1.11s CPU 1.18s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 34.98s CPU 35.84s WALL ( 10 calls) sum_band : 5.64s CPU 5.69s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.39s CPU 0.40s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 1155 calls) cegterg : 33.89s CPU 34.57s WALL ( 550 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.23s WALL ( 550 calls) addusdens : 0.21s CPU 0.21s WALL ( 10 calls) Called by *egterg: h_psi : 20.70s CPU 21.32s WALL ( 2241 calls) s_psi : 1.43s CPU 1.48s WALL ( 2241 calls) g_psi : 0.04s CPU 0.04s WALL ( 1636 calls) cdiaghg : 9.97s CPU 10.17s WALL ( 2186 calls) cegterg:over : 0.88s CPU 0.85s WALL ( 1636 calls) cegterg:upda : 0.72s CPU 0.64s WALL ( 1636 calls) cegterg:last : 0.30s CPU 0.28s WALL ( 550 calls) cdiaghg:chol : 0.56s CPU 0.56s WALL ( 2186 calls) cdiaghg:inve : 0.36s CPU 0.34s WALL ( 2186 calls) cdiaghg:para : 0.54s CPU 0.55s WALL ( 4372 calls) Called by h_psi: h_psi:vloc : 18.51s CPU 19.00s WALL ( 2241 calls) h_psi:vnl : 2.12s CPU 2.27s WALL ( 2241 calls) add_vuspsi : 1.04s CPU 1.15s WALL ( 2241 calls) General routines calbec : 1.43s CPU 1.45s WALL ( 2791 calls) fft : 0.07s CPU 0.07s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 20.72s CPU 21.24s WALL ( 331388 calls) interpolate : 0.02s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 8.26s CPU 8.32s WALL ( 331797 calls) PWSCF : 45.29s CPU 48.23s WALL This run was terminated on: 21: 3: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=