Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:20:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 35 10 2383 1021 158 Max 63 36 11 2386 1048 160 Sum 4527 2579 747 171719 74545 11463 bravais-lattice index = 14 lattice parameter (alat) = 13.3648 a.u. unit-cell volume = 1769.3238 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.364815 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.500333 celldm(5)= -0.364066 celldm(6)= -0.135601 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.135601 0.990764 0.000000 ) a(3) = ( -0.364066 -0.554825 0.748081 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.136865 0.588175 ) b(2) = ( 0.000000 1.009323 0.748579 ) b(3) = ( 0.000000 0.000000 1.336754 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 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. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 1.00) Sb 5.00 121.76000 Sb( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2673508), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5347017), wk = 0.0250000 k( 4) = ( 0.0000000 0.2523306 0.1871448), wk = 0.0250000 k( 5) = ( 0.0000000 0.2523306 0.4544957), wk = 0.0250000 k( 6) = ( 0.0000000 0.2523306 0.7218465), wk = 0.0250000 k( 7) = ( 0.0000000 0.2523306 -0.3475568), wk = 0.0250000 k( 8) = ( 0.0000000 0.2523306 -0.0802060), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5046613 -0.3742897), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5046613 -0.1069389), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5046613 0.1604120), wk = 0.0250000 k( 12) = ( 0.2500000 0.0342163 0.1470437), wk = 0.0250000 k( 13) = ( 0.2500000 0.0342163 0.4143945), wk = 0.0250000 k( 14) = ( 0.2500000 0.0342163 0.6817454), wk = 0.0250000 k( 15) = ( 0.2500000 0.0342163 -0.3876580), wk = 0.0250000 k( 16) = ( 0.2500000 0.0342163 -0.1203071), wk = 0.0250000 k( 17) = ( 0.2500000 0.2865469 0.3341885), wk = 0.0250000 k( 18) = ( 0.2500000 0.2865469 0.6015394), wk = 0.0250000 k( 19) = ( 0.2500000 0.2865469 0.8688902), wk = 0.0250000 k( 20) = ( 0.2500000 0.2865469 -0.2005131), wk = 0.0250000 k( 21) = ( 0.2500000 0.2865469 0.0668377), wk = 0.0250000 k( 22) = ( 0.2500000 -0.4704450 -0.2272460), wk = 0.0250000 k( 23) = ( 0.2500000 -0.4704450 0.0401048), wk = 0.0250000 k( 24) = ( 0.2500000 -0.4704450 0.3074557), wk = 0.0250000 k( 25) = ( 0.2500000 -0.4704450 -0.7619477), wk = 0.0250000 k( 26) = ( 0.2500000 -0.4704450 -0.4945968), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2181144 -0.0401012), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2181144 0.2272497), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2181144 0.4946005), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2181144 -0.5748028), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2181144 -0.3074520), wk = 0.0250000 k( 32) = ( -0.5000000 -0.0684326 -0.2940874), wk = 0.0125000 k( 33) = ( -0.5000000 -0.0684326 -0.0267366), wk = 0.0250000 k( 34) = ( -0.5000000 -0.0684326 0.2406143), wk = 0.0250000 k( 35) = ( -0.5000000 0.1838981 -0.1069425), wk = 0.0250000 k( 36) = ( -0.5000000 0.1838981 0.1604083), wk = 0.0250000 k( 37) = ( -0.5000000 0.1838981 0.4277591), wk = 0.0250000 k( 38) = ( -0.5000000 0.1838981 -0.6416442), wk = 0.0250000 k( 39) = ( -0.5000000 0.1838981 -0.3742934), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5730938 -0.6683771), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5730938 -0.4010262), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5730938 -0.1336754), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 171719 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 74545 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 268, 76) NL pseudopotentials 0.65 Mb ( 134, 320) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2386) G-vector shells 0.02 Mb ( 2284) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 268, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.74 Mb ( 320, 2, 76) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 63.99930, renormalised to 64.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 79.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 23.2 secs total energy = -289.77575377 Ry Harris-Foulkes estimate = -290.24976905 Ry estimated scf accuracy < 0.65063648 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.3 total cpu time spent up to now is 39.3 secs total energy = -289.84147151 Ry Harris-Foulkes estimate = -290.32366607 Ry estimated scf accuracy < 1.05929427 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.2 total cpu time spent up to now is 53.9 secs total energy = -290.06213050 Ry Harris-Foulkes estimate = -290.09315275 Ry estimated scf accuracy < 0.06541663 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 3.0 total cpu time spent up to now is 68.3 secs total energy = -290.07725382 Ry Harris-Foulkes estimate = -290.08283250 Ry estimated scf accuracy < 0.01190308 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 2.0 total cpu time spent up to now is 80.8 secs total energy = -290.07985094 Ry Harris-Foulkes estimate = -290.08011470 Ry estimated scf accuracy < 0.00062790 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-07, avg # of iterations = 3.9 total cpu time spent up to now is 96.5 secs total energy = -290.08002148 Ry Harris-Foulkes estimate = -290.08003709 Ry estimated scf accuracy < 0.00003934 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-08, avg # of iterations = 2.4 total cpu time spent up to now is 110.5 secs total energy = -290.08003504 Ry Harris-Foulkes estimate = -290.08003951 Ry estimated scf accuracy < 0.00001468 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 123.4 secs total energy = -290.08004308 Ry Harris-Foulkes estimate = -290.08003933 Ry estimated scf accuracy < 0.00000154 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-09, avg # of iterations = 3.0 total cpu time spent up to now is 137.3 secs total energy = -290.08001135 Ry Harris-Foulkes estimate = -290.08004589 Ry estimated scf accuracy < 0.00000219 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-09, avg # of iterations = 3.0 total cpu time spent up to now is 152.5 secs total energy = -290.08002955 Ry Harris-Foulkes estimate = -290.08003160 Ry estimated scf accuracy < 0.00000046 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 167.2 secs total energy = -290.08003275 Ry Harris-Foulkes estimate = -290.08003214 Ry estimated scf accuracy < 0.00000035 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-10, avg # of iterations = 2.0 total cpu time spent up to now is 178.8 secs total energy = -290.08002513 Ry Harris-Foulkes estimate = -290.08003276 Ry estimated scf accuracy < 0.00000039 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-10, avg # of iterations = 3.0 total cpu time spent up to now is 194.1 secs total energy = -290.08003015 Ry Harris-Foulkes estimate = -290.08003019 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 208.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9317 PWs) bands (ev): -18.9118 -18.9118 -14.1176 -14.1176 -13.6997 -13.6997 -12.2941 -12.2941 -12.2682 -12.2682 -12.1990 -12.1990 -11.7929 -11.7929 -11.7819 -11.7819 -7.0692 -7.0692 -6.6366 -6.6366 -4.8920 -4.8920 -4.6845 -4.6845 -4.6439 -4.6439 -2.9422 -2.9422 -2.6631 -2.6631 -2.3726 -2.3726 -1.3616 -1.3616 -1.1928 -1.1928 -0.8991 -0.8991 -0.4147 -0.4147 -0.0701 -0.0701 0.2200 0.2200 0.3365 0.3365 0.3958 0.3958 0.4844 0.4844 0.6414 0.6414 0.6552 0.6552 0.7281 0.7281 0.7635 0.7635 1.0738 1.0738 1.1737 1.1737 1.3579 1.3579 3.2145 3.2145 3.4477 3.4477 3.6218 3.6218 6.8454 6.8454 6.8716 6.8716 7.5038 7.5038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2674 ( 9342 PWs) bands (ev): -18.9116 -18.9116 -14.1214 -14.1214 -13.6677 -13.6677 -12.3186 -12.3186 -12.2725 -12.2725 -12.2476 -12.2476 -11.7977 -11.7977 -11.7549 -11.7549 -7.0111 -7.0111 -6.6026 -6.6026 -4.9043 -4.9043 -4.6642 -4.6642 -4.6347 -4.6347 -2.8725 -2.8725 -2.6938 -2.6938 -2.5802 -2.5802 -1.1418 -1.1418 -1.0652 -1.0652 -0.8086 -0.8086 -0.2173 -0.2173 -0.2064 -0.2064 0.0681 0.0681 0.1098 0.1098 0.3672 0.3672 0.4440 0.4440 0.5657 0.5657 0.6067 0.6067 0.6990 0.6990 0.8364 0.8364 0.9632 0.9632 1.0683 1.0683 1.2585 1.2585 3.4431 3.4431 3.4989 3.4989 3.5630 3.5630 6.9296 6.9296 7.0962 7.0962 7.5536 7.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5347 ( 9318 PWs) bands (ev): -18.9112 -18.9112 -14.1213 -14.1213 -13.6221 -13.6221 -12.3973 -12.3973 -12.2998 -12.2998 -12.2527 -12.2527 -11.8246 -11.8246 -11.7039 -11.7039 -6.9789 -6.9789 -6.4709 -6.4709 -4.9223 -4.9223 -4.6409 -4.6409 -4.6144 -4.6144 -3.0361 -3.0361 -2.7177 -2.7177 -2.5466 -2.5466 -0.9313 -0.9313 -0.7823 -0.7823 -0.7320 -0.7320 -0.2834 -0.2834 -0.0457 -0.0457 0.0005 0.0005 0.0829 0.0829 0.1788 0.1788 0.2366 0.2366 0.4478 0.4478 0.5372 0.5372 0.5882 0.5882 0.6997 0.6997 0.8650 0.8650 0.9215 0.9215 1.1170 1.1170 3.3936 3.3936 3.4590 3.4590 4.0915 4.0915 6.9551 6.9551 7.0865 7.0865 7.7309 7.7309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2523 0.1871 ( 9352 PWs) bands (ev): -18.9116 -18.9116 -14.1170 -14.1170 -13.6724 -13.6724 -12.3259 -12.3259 -12.2643 -12.2643 -12.2021 -12.2021 -11.8240 -11.8240 -11.7867 -11.7867 -7.0140 -7.0140 -6.6176 -6.6176 -4.9078 -4.9078 -4.6557 -4.6557 -4.6176 -4.6176 -2.8397 -2.8397 -2.6654 -2.6654 -2.3762 -2.3762 -1.1103 -1.1103 -1.0037 -1.0037 -0.7404 -0.7404 -0.5302 -0.5302 -0.2361 -0.2361 0.1523 0.1523 0.1998 0.1998 0.2728 0.2728 0.3159 0.3159 0.3803 0.3803 0.5809 0.5809 0.6760 0.6760 0.8655 0.8655 0.9319 0.9319 1.0621 1.0621 1.2694 1.2694 3.3799 3.3799 3.4554 3.4554 3.5585 3.5585 6.8581 6.8581 7.1460 7.1460 7.6067 7.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2523 0.4545 ( 9314 PWs) bands (ev): -18.9113 -18.9113 -14.1179 -14.1179 -13.6374 -13.6374 -12.3686 -12.3686 -12.2665 -12.2665 -12.2421 -12.2421 -11.8330 -11.8330 -11.7600 -11.7600 -6.9736 -6.9736 -6.5454 -6.5454 -4.9219 -4.9219 -4.6407 -4.6407 -4.5945 -4.5945 -2.8665 -2.8665 -2.6295 -2.6295 -2.5039 -2.5039 -0.8474 -0.8474 -0.7357 -0.7357 -0.6585 -0.6585 -0.4259 -0.4259 -0.2329 -0.2329 -0.1447 -0.1447 -0.0084 -0.0084 0.0856 0.0856 0.2633 0.2633 0.4515 0.4515 0.5107 0.5107 0.6000 0.6000 0.7306 0.7306 0.8892 0.8892 0.9623 0.9623 1.1547 1.1547 3.3115 3.3115 3.4416 3.4416 3.8828 3.8828 6.8810 6.8810 7.2542 7.2542 7.9165 7.9165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2523 0.7218 ( 9324 PWs) bands (ev): -18.9111 -18.9111 -14.1228 -14.1228 -13.6164 -13.6164 -12.3854 -12.3854 -12.3194 -12.3194 -12.2580 -12.2580 -11.8099 -11.8099 -11.7139 -11.7139 -6.9740 -6.9740 -6.4701 -6.4701 -4.9221 -4.9221 -4.6353 -4.6353 -4.6073 -4.6073 -3.0312 -3.0312 -2.7434 -2.7434 -2.5558 -2.5558 -0.8246 -0.8246 -0.7128 -0.7128 -0.6205 -0.6205 -0.3319 -0.3319 -0.1604 -0.1604 -0.0444 -0.0444 0.0644 0.0644 0.1476 0.1476 0.2613 0.2613 0.3077 0.3077 0.4805 0.4805 0.6330 0.6330 0.7529 0.7529 0.9011 0.9011 0.9710 0.9710 1.0277 1.0277 3.4011 3.4011 3.4510 3.4510 4.1150 4.1150 6.9082 6.9082 7.1260 7.1260 7.7374 7.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2523-0.3476 ( 9337 PWs) bands (ev): -18.9113 -18.9113 -14.1298 -14.1298 -13.6319 -13.6319 -12.3650 -12.3650 -12.3028 -12.3028 -12.2686 -12.2686 -11.7790 -11.7790 -11.7174 -11.7174 -6.9733 -6.9733 -6.5462 -6.5462 -4.9130 -4.9130 -4.6562 -4.6562 -4.6215 -4.6215 -3.0307 -3.0307 -2.7704 -2.7704 -2.6543 -2.6543 -0.9261 -0.9261 -0.8522 -0.8522 -0.7359 -0.7359 -0.3172 -0.3172 -0.1331 -0.1331 -0.0492 -0.0492 0.0799 0.0799 0.2478 0.2478 0.3740 0.3740 0.4903 0.4903 0.6027 0.6027 0.6694 0.6694 0.9323 0.9323 1.0033 1.0033 1.0769 1.0769 1.1084 1.1084 3.4305 3.4305 3.5570 3.5570 3.8791 3.8791 6.8893 6.8893 7.0844 7.0844 7.5520 7.5521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2523-0.0802 ( 9321 PWs) bands (ev): -18.9116 -18.9116 -14.1235 -14.1235 -13.6705 -13.6705 -12.3122 -12.3122 -12.2814 -12.2814 -12.2426 -12.2426 -11.7760 -11.7760 -11.7663 -11.7663 -7.0227 -7.0227 -6.6101 -6.6101 -4.9018 -4.9018 -4.6690 -4.6690 -4.6320 -4.6320 -2.9210 -2.9210 -2.6850 -2.6850 -2.5758 -2.5758 -1.2131 -1.2131 -1.0285 -1.0285 -0.8062 -0.8062 -0.2697 -0.2697 -0.1393 -0.1393 0.0707 0.0707 0.1336 0.1336 0.3704 0.3704 0.4552 0.4552 0.5393 0.5393 0.5879 0.5879 0.6963 0.6963 0.8811 0.8811 1.0779 1.0779 1.1519 1.1519 1.2204 1.2204 3.4247 3.4247 3.4807 3.4807 3.6035 3.6035 6.8667 6.8667 6.9603 6.9603 7.5871 7.5871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5047-0.3743 ( 9322 PWs) bands (ev): -18.9113 -18.9113 -14.1164 -14.1164 -13.6433 -13.6433 -12.3711 -12.3711 -12.2469 -12.2469 -12.2042 -12.2042 -11.8632 -11.8632 -11.7857 -11.7857 -6.9667 -6.9667 -6.5862 -6.5862 -4.9232 -4.9232 -4.6429 -4.6429 -4.5748 -4.5748 -2.8716 -2.8716 -2.5292 -2.5292 -2.3643 -2.3643 -0.7677 -0.7677 -0.6857 -0.6857 -0.5454 -0.5454 -0.5168 -0.5168 -0.3129 -0.3129 -0.2716 -0.2716 -0.0490 -0.0490 -0.0291 -0.0291 0.0146 0.0146 0.4096 0.4096 0.5524 0.5524 0.7051 0.7051 0.7386 0.7386 0.9458 0.9458 0.9525 0.9525 1.1721 1.1721 3.2459 3.2459 3.4337 3.4337 3.7957 3.7957 6.8181 6.8181 7.2258 7.2258 8.1009 8.1010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5047-0.1069 ( 9331 PWs) bands (ev): -18.9113 -18.9113 -14.1199 -14.1199 -13.6407 -13.6407 -12.3466 -12.3466 -12.2886 -12.2886 -12.2424 -12.2424 -11.8138 -11.8138 -11.7657 -11.7657 -6.9824 -6.9824 -6.5564 -6.5564 -4.9184 -4.9184 -4.6422 -4.6422 -4.5958 -4.5958 -2.8563 -2.8563 -2.6609 -2.6609 -2.5428 -2.5428 -0.9040 -0.9040 -0.7208 -0.7208 -0.6127 -0.6127 -0.3991 -0.3991 -0.2488 -0.2488 -0.2199 -0.2199 0.0107 0.0107 0.1932 0.1932 0.3515 0.3515 0.4024 0.4024 0.4525 0.4525 0.5960 0.5960 0.8336 0.8336 0.9235 0.9235 0.9854 0.9854 1.1394 1.1394 3.3526 3.3526 3.4574 3.4574 3.8176 3.8176 6.8382 6.8382 7.2621 7.2621 7.8378 7.8378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5047 0.1604 ( 9322 PWs) bands (ev): -18.9113 -18.9113 -14.1311 -14.1311 -13.6263 -13.6263 -12.3777 -12.3777 -12.3028 -12.3028 -12.2630 -12.2630 -11.7686 -11.7686 -11.7291 -11.7291 -6.9685 -6.9685 -6.5459 -6.5459 -4.9191 -4.9191 -4.6482 -4.6482 -4.6107 -4.6107 -3.0549 -3.0549 -2.7517 -2.7517 -2.6492 -2.6492 -0.8708 -0.8708 -0.7545 -0.7545 -0.6413 -0.6413 -0.4164 -0.4164 -0.2448 -0.2448 -0.0174 -0.0174 0.0063 0.0063 0.1436 0.1436 0.3527 0.3527 0.5230 0.5230 0.6028 0.6028 0.6845 0.6845 0.9147 0.9147 0.9677 0.9677 1.0917 1.0917 1.1613 1.1613 3.4102 3.4102 3.5758 3.5758 3.9212 3.9212 6.8226 6.8226 7.0463 7.0463 7.5864 7.5864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0342 0.1470 ( 9316 PWs) bands (ev): -18.9116 -18.9116 -14.1261 -14.1261 -13.6620 -13.6620 -12.3226 -12.3226 -12.2844 -12.2844 -12.2545 -12.2545 -11.7724 -11.7724 -11.7527 -11.7527 -7.0092 -7.0092 -6.6020 -6.6020 -4.9039 -4.9039 -4.6688 -4.6688 -4.6303 -4.6303 -2.9388 -2.9388 -2.7124 -2.7124 -2.6249 -2.6249 -1.1682 -1.1682 -0.9962 -0.9962 -0.7961 -0.7961 -0.1863 -0.1863 -0.1575 -0.1575 0.0348 0.0348 0.0733 0.0733 0.3429 0.3429 0.4544 0.4544 0.5575 0.5575 0.5838 0.5838 0.6965 0.6965 0.9192 0.9192 1.0840 1.0840 1.1470 1.1470 1.1936 1.1936 3.4278 3.4278 3.5533 3.5533 3.6073 3.6073 6.8703 6.8703 6.9732 6.9732 7.6053 7.6053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0342 0.4144 ( 9330 PWs) bands (ev): -18.9113 -18.9113 -14.1289 -14.1289 -13.6242 -13.6242 -12.3758 -12.3758 -12.3099 -12.3099 -12.2682 -12.2682 -11.7853 -11.7853 -11.7111 -11.7111 -6.9700 -6.9700 -6.5195 -6.5195 -4.9158 -4.9158 -4.6495 -4.6495 -4.6188 -4.6188 -3.0587 -3.0587 -2.7575 -2.7575 -2.6471 -2.6471 -0.8437 -0.8437 -0.8106 -0.8106 -0.7190 -0.7190 -0.3278 -0.3278 -0.1834 -0.1834 -0.0547 -0.0547 0.1119 0.1119 0.2204 0.2204 0.3325 0.3325 0.4359 0.4359 0.5885 0.5885 0.6587 0.6587 0.9167 0.9167 0.9856 0.9856 1.0280 1.0280 1.0653 1.0653 3.4292 3.4292 3.5286 3.5286 3.9821 3.9821 6.8904 6.8904 7.0928 7.0928 7.5834 7.5834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0342 0.6817 ( 9326 PWs) bands (ev): -18.9111 -18.9111 -14.1208 -14.1208 -13.6188 -13.6188 -12.3832 -12.3832 -12.3133 -12.3133 -12.2535 -12.2535 -11.8180 -11.8180 -11.7221 -11.7221 -6.9745 -6.9745 -6.4751 -6.4751 -4.9233 -4.9233 -4.6350 -4.6350 -4.6017 -4.6017 -2.9867 -2.9867 -2.7380 -2.7380 -2.5252 -2.5252 -0.8197 -0.8197 -0.7194 -0.7194 -0.5964 -0.5964 -0.3513 -0.3513 -0.1729 -0.1729 -0.0548 -0.0548 0.0383 0.0383 0.1479 0.1479 0.2566 0.2566 0.3167 0.3167 0.4501 0.4501 0.6112 0.6112 0.7020 0.7020 0.8951 0.8951 0.9591 0.9591 1.0511 1.0511 3.3730 3.3730 3.4435 3.4435 4.0910 4.0910 6.9017 6.9017 7.1838 7.1838 7.7715 7.7716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0342-0.3877 ( 9318 PWs) bands (ev): -18.9113 -18.9113 -14.1175 -14.1175 -13.6464 -13.6464 -12.3599 -12.3599 -12.2561 -12.2561 -12.2327 -12.2327 -11.8340 -11.8340 -11.7725 -11.7725 -6.9776 -6.9776 -6.5733 -6.5733 -4.9194 -4.9194 -4.6439 -4.6439 -4.5975 -4.5975 -2.8498 -2.8498 -2.5999 -2.5999 -2.4859 -2.4859 -0.8879 -0.8879 -0.8156 -0.8156 -0.6547 -0.6547 -0.4678 -0.4678 -0.2689 -0.2689 -0.1018 -0.1018 0.0169 0.0169 0.1215 0.1215 0.2749 0.2749 0.4133 0.4133 0.5526 0.5526 0.6375 0.6375 0.7790 0.7790 0.8906 0.8906 0.9787 0.9787 1.1905 1.1905 3.3138 3.3138 3.4441 3.4441 3.7905 3.7905 6.8763 6.8763 7.2392 7.2392 7.8680 7.8680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0342-0.1203 ( 9349 PWs) bands (ev): -18.9116 -18.9116 -14.1176 -14.1176 -13.6773 -13.6773 -12.3155 -12.3155 -12.2703 -12.2703 -12.2052 -12.2052 -11.8144 -11.8144 -11.7839 -11.7839 -7.0260 -7.0260 -6.6196 -6.6196 -4.9043 -4.9043 -4.6600 -4.6600 -4.6244 -4.6244 -2.8560 -2.8560 -2.6758 -2.6758 -2.3924 -2.3924 -1.1765 -1.1765 -1.0340 -1.0340 -0.7732 -0.7732 -0.4961 -0.4961 -0.1971 -0.1971 0.1763 0.1763 0.2242 0.2242 0.2857 0.2857 0.3583 0.3583 0.4811 0.4811 0.5783 0.5783 0.6541 0.6541 0.8448 0.8448 0.9796 0.9796 1.0908 1.0908 1.2770 1.2770 3.3993 3.3993 3.4427 3.4427 3.5460 3.5460 6.8547 6.8547 7.0893 7.0893 7.5649 7.5649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2865 0.3342 ( 9326 PWs) bands (ev): -18.9113 -18.9113 -14.1224 -14.1224 -13.6379 -13.6379 -12.3394 -12.3394 -12.3086 -12.3086 -12.2497 -12.2497 -11.7981 -11.7981 -11.7560 -11.7560 -6.9831 -6.9831 -6.5491 -6.5491 -4.9176 -4.9176 -4.6419 -4.6419 -4.6034 -4.6034 -2.8824 -2.8824 -2.7054 -2.7054 -2.5886 -2.5886 -0.9322 -0.9322 -0.7321 -0.7321 -0.6326 -0.6326 -0.3284 -0.3284 -0.2461 -0.2461 -0.1900 -0.1900 0.0237 0.0237 0.2495 0.2495 0.3193 0.3193 0.4031 0.4031 0.5346 0.5346 0.5910 0.5910 0.8494 0.8494 0.9526 0.9526 1.0007 1.0007 1.1221 1.1221 3.3823 3.3823 3.4812 3.4812 3.8356 3.8356 6.8503 6.8503 7.2310 7.2310 7.7550 7.7550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2865 0.6015 ( 9309 PWs) bands (ev): -18.9111 -18.9111 -14.1208 -14.1208 -13.6175 -13.6175 -12.3719 -12.3719 -12.3473 -12.3473 -12.2474 -12.2474 -11.8217 -11.8217 -11.7002 -11.7002 -6.9760 -6.9760 -6.4581 -6.4581 -4.9227 -4.9227 -4.6329 -4.6329 -4.6012 -4.6012 -3.0443 -3.0443 -2.8075 -2.8075 -2.5250 -2.5250 -0.7240 -0.7240 -0.6744 -0.6744 -0.6003 -0.6003 -0.5470 -0.5470 -0.0575 -0.0575 0.0056 0.0056 0.1064 0.1064 0.1984 0.1984 0.3169 0.3169 0.3965 0.3965 0.4265 0.4265 0.5132 0.5132 0.5688 0.5688 0.9091 0.9091 0.9702 0.9702 1.0145 1.0145 3.3887 3.3887 3.4499 3.4499 4.1701 4.1701 6.9826 6.9826 7.1433 7.1433 7.6356 7.6356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2865 0.8689 ( 9318 PWs) bands (ev): -18.9112 -18.9112 -14.1220 -14.1220 -13.6244 -13.6244 -12.3584 -12.3584 -12.3329 -12.3329 -12.2508 -12.2508 -11.8117 -11.8117 -11.7212 -11.7212 -6.9743 -6.9743 -6.4986 -6.4986 -4.9216 -4.9216 -4.6366 -4.6366 -4.6002 -4.6002 -2.9713 -2.9713 -2.7761 -2.7761 -2.5608 -2.5608 -0.8084 -0.8084 -0.6551 -0.6551 -0.6110 -0.6110 -0.4367 -0.4367 -0.2262 -0.2262 -0.0418 -0.0418 0.0353 0.0353 0.1900 0.1900 0.3266 0.3266 0.3985 0.3985 0.4719 0.4719 0.5499 0.5499 0.7556 0.7556 0.9129 0.9129 0.9727 0.9727 1.0601 1.0601 3.3876 3.3876 3.4562 3.4562 4.0365 4.0365 6.9323 6.9323 7.2205 7.2205 7.6894 7.6894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2865-0.2005 ( 9340 PWs) bands (ev): -18.9114 -18.9114 -14.1208 -14.1208 -13.6543 -13.6543 -12.3226 -12.3226 -12.2941 -12.2941 -12.2293 -12.2293 -11.8105 -11.8105 -11.7705 -11.7705 -7.0089 -7.0089 -6.5792 -6.5792 -4.9107 -4.9107 -4.6467 -4.6467 -4.6114 -4.6114 -2.8494 -2.8494 -2.6656 -2.6656 -2.4963 -2.4963 -1.0819 -1.0819 -0.8104 -0.8104 -0.7062 -0.7062 -0.4708 -0.4708 -0.2167 -0.2167 -0.0373 -0.0373 0.1222 0.1222 0.2691 0.2691 0.3629 0.3629 0.3989 0.3989 0.5569 0.5569 0.5702 0.5702 0.8195 0.8195 1.0160 1.0160 1.0724 1.0724 1.1732 1.1732 3.3697 3.3697 3.5214 3.5214 3.6521 3.6521 6.7600 6.7600 7.1631 7.1631 7.7286 7.7286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2865 0.0668 ( 9340 PWs) bands (ev): -18.9114 -18.9114 -14.1188 -14.1188 -13.6659 -13.6659 -12.3148 -12.3148 -12.2892 -12.2892 -12.2051 -12.2051 -11.8384 -11.8384 -11.7635 -11.7635 -7.0334 -7.0334 -6.5877 -6.5877 -4.9049 -4.9049 -4.6490 -4.6490 -4.6192 -4.6192 -2.8529 -2.8529 -2.6527 -2.6527 -2.3801 -2.3801 -1.1858 -1.1858 -0.8380 -0.8380 -0.7654 -0.7654 -0.6232 -0.6232 -0.1711 -0.1711 0.1445 0.1445 0.2099 0.2099 0.2859 0.2859 0.3664 0.3664 0.4327 0.4327 0.4804 0.4804 0.6016 0.6016 0.7153 0.7153 1.0725 1.0725 1.1278 1.1278 1.1935 1.1935 3.3572 3.3572 3.5106 3.5106 3.5885 3.5885 6.7000 6.7000 7.1018 7.1018 7.7047 7.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4704-0.2272 ( 9318 PWs) bands (ev): -18.9112 -18.9112 -14.1185 -14.1185 -13.6295 -13.6295 -12.3752 -12.3752 -12.2843 -12.2843 -12.2459 -12.2459 -11.8299 -11.8299 -11.7463 -11.7463 -6.9730 -6.9730 -6.5164 -6.5164 -4.9234 -4.9234 -4.6381 -4.6381 -4.5944 -4.5944 -2.8940 -2.8940 -2.6823 -2.6823 -2.5014 -2.5014 -0.8241 -0.8241 -0.6963 -0.6963 -0.6525 -0.6525 -0.3769 -0.3769 -0.2470 -0.2470 -0.1034 -0.1034 0.0005 0.0005 0.0738 0.0738 0.2636 0.2636 0.4263 0.4263 0.4846 0.4846 0.5768 0.5768 0.6935 0.6935 0.8897 0.8897 0.9539 0.9539 1.1179 1.1179 3.3226 3.3226 3.4405 3.4405 3.9681 3.9681 6.8862 6.8862 7.2560 7.2560 7.8909 7.8909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4704 0.0401 ( 9324 PWs) bands (ev): -18.9112 -18.9112 -14.1249 -14.1249 -13.6213 -13.6213 -12.3830 -12.3830 -12.3163 -12.3163 -12.2598 -12.2598 -11.8044 -11.8044 -11.7045 -11.7045 -6.9739 -6.9739 -6.4884 -6.4884 -4.9194 -4.9194 -4.6415 -4.6415 -4.6146 -4.6146 -3.0558 -3.0558 -2.7526 -2.7526 -2.6025 -2.6025 -0.8328 -0.8328 -0.7729 -0.7729 -0.7177 -0.7177 -0.2543 -0.2543 -0.2170 -0.2170 -0.0384 -0.0384 0.1159 0.1159 0.2490 0.2490 0.2885 0.2885 0.3541 0.3541 0.5405 0.5405 0.6457 0.6457 0.8419 0.8419 0.9004 0.9004 0.9655 0.9655 1.0597 1.0597 3.4251 3.4251 3.4754 3.4754 4.0696 4.0696 6.9362 6.9362 7.1041 7.1041 7.6591 7.6591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4704 0.3075 ( 9312 PWs) bands (ev): -18.9112 -18.9112 -14.1297 -14.1297 -13.6195 -13.6195 -12.3624 -12.3624 -12.3095 -12.3095 -12.2782 -12.2782 -11.7623 -11.7623 -11.7502 -11.7502 -6.9722 -6.9722 -6.5212 -6.5212 -4.9144 -4.9144 -4.6462 -4.6462 -4.6130 -4.6130 -2.9901 -2.9901 -2.7348 -2.7348 -2.6317 -2.6317 -0.8305 -0.8305 -0.7277 -0.7277 -0.6050 -0.6050 -0.3964 -0.3964 -0.2424 -0.2424 -0.1052 -0.1052 -0.0267 -0.0267 0.1876 0.1876 0.3103 0.3103 0.4480 0.4480 0.5635 0.5635 0.5986 0.5986 0.8818 0.8818 0.9319 0.9319 1.0561 1.0561 1.1694 1.1694 3.3935 3.3935 3.5652 3.5652 3.9183 3.9183 6.7653 6.7653 7.1164 7.1164 7.6476 7.6476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4704-0.7619 ( 9321 PWs) bands (ev): -18.9111 -18.9111 -14.1217 -14.1217 -13.6345 -13.6345 -12.3319 -12.3319 -12.3067 -12.3067 -12.2378 -12.2378 -11.8359 -11.8359 -11.7554 -11.7554 -7.0046 -7.0046 -6.5300 -6.5300 -4.9135 -4.9135 -4.6375 -4.6375 -4.6078 -4.6078 -2.8132 -2.8132 -2.6300 -2.6300 -2.4921 -2.4921 -0.9762 -0.9762 -0.7666 -0.7666 -0.6640 -0.6640 -0.4497 -0.4497 -0.2009 -0.2009 -0.1017 -0.1017 0.0640 0.0640 0.1852 0.1852 0.2946 0.2946 0.3863 0.3863 0.4623 0.4623 0.4893 0.4893 0.7549 0.7549 0.9550 0.9550 1.0399 1.0399 1.1721 1.1721 3.3419 3.3419 3.5370 3.5370 3.7195 3.7195 6.5906 6.5906 7.3390 7.3390 7.9369 7.9369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4704-0.4946 ( 9308 PWs) bands (ev): -18.9112 -18.9112 -14.1176 -14.1176 -13.6355 -13.6355 -12.3572 -12.3572 -12.2816 -12.2816 -12.2091 -12.2091 -11.8477 -11.8477 -11.7871 -11.7871 -6.9844 -6.9844 -6.5483 -6.5483 -4.9210 -4.9210 -4.6341 -4.6341 -4.5907 -4.5907 -2.8046 -2.8046 -2.5727 -2.5727 -2.3752 -2.3752 -0.8011 -0.8011 -0.6992 -0.6992 -0.6472 -0.6472 -0.4663 -0.4663 -0.3785 -0.3785 -0.3005 -0.3005 0.0160 0.0160 0.1122 0.1122 0.1953 0.1953 0.3757 0.3757 0.4815 0.4815 0.5941 0.5941 0.7972 0.7972 0.8482 0.8482 1.0032 1.0032 1.1128 1.1128 3.3131 3.3131 3.4117 3.4117 3.8006 3.8006 6.6760 6.6760 7.3953 7.3953 8.0182 8.0182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2181-0.0401 ( 9343 PWs) bands (ev): -18.9115 -18.9115 -14.1221 -14.1221 -13.6544 -13.6544 -12.3376 -12.3376 -12.2758 -12.2758 -12.2576 -12.2576 -11.8050 -11.8050 -11.7398 -11.7398 -6.9949 -6.9949 -6.5756 -6.5756 -4.9095 -4.9095 -4.6563 -4.6563 -4.6299 -4.6299 -2.8760 -2.8760 -2.7006 -2.7006 -2.6258 -2.6258 -1.0407 -1.0407 -1.0089 -1.0089 -0.7773 -0.7773 -0.2609 -0.2609 -0.1515 -0.1515 0.0060 0.0060 0.0742 0.0742 0.3127 0.3127 0.4329 0.4329 0.5479 0.5479 0.5793 0.5793 0.6964 0.6964 0.8113 0.8113 0.9238 0.9238 1.0155 1.0155 1.2193 1.2193 3.4364 3.4364 3.4853 3.4853 3.6915 3.6915 6.9460 6.9460 7.1695 7.1695 7.6029 7.6029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2181 0.2272 ( 9338 PWs) bands (ev): -18.9114 -18.9114 -14.1330 -14.1330 -13.6281 -13.6281 -12.3573 -12.3573 -12.3045 -12.3045 -12.2858 -12.2858 -11.7667 -11.7667 -11.7155 -11.7155 -6.9678 -6.9678 -6.5479 -6.5479 -4.9043 -4.9043 -4.6679 -4.6679 -4.6304 -4.6304 -3.0433 -3.0433 -2.8223 -2.8223 -2.6458 -2.6458 -0.9067 -0.9067 -0.8545 -0.8545 -0.8010 -0.8010 -0.3273 -0.3273 -0.0918 -0.0918 -0.0431 -0.0431 0.0972 0.0972 0.2867 0.2867 0.4265 0.4265 0.4932 0.4932 0.5742 0.5742 0.6489 0.6489 0.9490 0.9490 1.0083 1.0083 1.0719 1.0719 1.1975 1.1975 3.4356 3.4356 3.5950 3.5950 3.8591 3.8591 6.8604 6.8604 7.0572 7.0572 7.4447 7.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2181 0.4946 ( 9310 PWs) bands (ev): -18.9111 -18.9111 -14.1285 -14.1285 -13.6140 -13.6140 -12.3581 -12.3581 -12.3101 -12.3101 -12.2929 -12.2929 -11.7663 -11.7663 -11.7500 -11.7500 -6.9720 -6.9720 -6.4981 -6.4981 -4.9118 -4.9118 -4.6461 -4.6461 -4.6171 -4.6171 -2.9711 -2.9711 -2.7298 -2.7298 -2.6221 -2.6221 -0.8273 -0.8273 -0.6862 -0.6862 -0.6280 -0.6280 -0.3752 -0.3752 -0.1864 -0.1864 -0.1368 -0.1368 -0.0101 -0.0101 0.2151 0.2151 0.2346 0.2346 0.4271 0.4271 0.4542 0.4542 0.6290 0.6290 0.8678 0.8678 0.9261 0.9261 1.0085 1.0085 1.1360 1.1360 3.3966 3.3966 3.5351 3.5351 3.9578 3.9578 6.7361 6.7361 7.1923 7.1923 7.6655 7.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2181-0.5748 ( 9306 PWs) bands (ev): -18.9111 -18.9111 -14.1185 -14.1185 -13.6260 -13.6260 -12.3693 -12.3693 -12.2787 -12.2787 -12.2374 -12.2374 -11.8072 -11.8072 -11.8036 -11.8036 -6.9754 -6.9754 -6.5223 -6.5223 -4.9233 -4.9233 -4.6287 -4.6287 -4.5990 -4.5990 -2.8152 -2.8152 -2.5654 -2.5654 -2.4664 -2.4664 -0.7629 -0.7629 -0.7017 -0.7017 -0.5529 -0.5529 -0.4788 -0.4788 -0.4013 -0.4013 -0.2081 -0.2081 -0.0789 -0.0789 0.1168 0.1168 0.1887 0.1887 0.3673 0.3673 0.4714 0.4714 0.6232 0.6232 0.7682 0.7682 0.8243 0.8243 1.0172 1.0172 1.0576 1.0576 3.3292 3.3292 3.3944 3.3944 3.8996 3.8996 6.7064 6.7064 7.4229 7.4229 8.0010 8.0010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2181-0.3075 ( 9323 PWs) bands (ev): -18.9113 -18.9113 -14.1164 -14.1164 -13.6475 -13.6475 -12.3639 -12.3639 -12.2522 -12.2522 -12.2079 -12.2079 -11.8304 -11.8304 -11.8061 -11.8061 -6.9734 -6.9734 -6.5860 -6.5860 -4.9206 -4.9206 -4.6363 -4.6363 -4.6044 -4.6044 -2.8212 -2.8212 -2.5613 -2.5613 -2.3842 -2.3842 -0.8919 -0.8919 -0.7537 -0.7537 -0.6830 -0.6830 -0.5337 -0.5337 -0.4572 -0.4572 -0.0518 -0.0518 0.0043 0.0043 0.0747 0.0747 0.2522 0.2522 0.4508 0.4508 0.5138 0.5138 0.6826 0.6826 0.7901 0.7901 0.8553 0.8553 1.0046 1.0046 1.1900 1.1900 3.2884 3.2884 3.4236 3.4236 3.7707 3.7707 6.8362 6.8362 7.2639 7.2639 7.8746 7.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0684-0.2941 ( 9320 PWs) bands (ev): -18.9113 -18.9113 -14.1337 -14.1337 -13.6226 -13.6226 -12.3904 -12.3904 -12.2977 -12.2977 -12.2651 -12.2651 -11.7632 -11.7632 -11.7228 -11.7228 -6.9613 -6.9613 -6.5486 -6.5486 -4.9202 -4.9202 -4.6516 -4.6516 -4.6094 -4.6094 -3.1021 -3.1021 -2.7662 -2.7662 -2.6500 -2.6500 -0.8009 -0.8009 -0.7490 -0.7490 -0.6338 -0.6338 -0.5245 -0.5245 -0.2571 -0.2571 -0.0208 -0.0208 0.0733 0.0733 0.0998 0.0998 0.3696 0.3696 0.5555 0.5555 0.6228 0.6228 0.6944 0.6944 0.9104 0.9104 0.9653 0.9653 1.1097 1.1097 1.2100 1.2100 3.4127 3.4127 3.5971 3.5971 3.9531 3.9531 6.7600 6.7600 7.0418 7.0418 7.5273 7.5273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0684-0.0267 ( 9324 PWs) bands (ev): -18.9113 -18.9113 -14.1253 -14.1253 -13.6342 -13.6342 -12.3461 -12.3461 -12.3146 -12.3146 -12.2555 -12.2555 -11.7852 -11.7852 -11.7459 -11.7459 -6.9804 -6.9804 -6.5452 -6.5452 -4.9175 -4.9175 -4.6426 -4.6426 -4.6088 -4.6088 -2.9377 -2.9377 -2.7264 -2.7264 -2.6225 -2.6225 -0.9357 -0.9357 -0.7412 -0.7412 -0.6433 -0.6433 -0.3082 -0.3082 -0.2480 -0.2480 -0.1326 -0.1326 0.0213 0.0213 0.2366 0.2366 0.3053 0.3053 0.4335 0.4335 0.5825 0.5825 0.6237 0.6237 0.8748 0.8748 0.9756 0.9756 1.0269 1.0269 1.1122 1.1122 3.3986 3.3986 3.5152 3.5152 3.8605 3.8605 6.8609 6.8609 7.1618 7.1618 7.6979 7.6980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0684 0.2406 ( 9321 PWs) bands (ev): -18.9113 -18.9113 -14.1171 -14.1171 -13.6431 -13.6431 -12.3639 -12.3639 -12.2554 -12.2554 -12.2202 -12.2202 -11.8470 -11.8470 -11.7804 -11.7804 -6.9732 -6.9732 -6.5759 -6.5759 -4.9215 -4.9215 -4.6429 -4.6429 -4.5809 -4.5809 -2.8622 -2.8622 -2.5632 -2.5632 -2.4276 -2.4276 -0.8093 -0.8093 -0.6810 -0.6810 -0.5861 -0.5861 -0.5138 -0.5138 -0.2795 -0.2795 -0.2637 -0.2637 -0.0170 -0.0170 0.0492 0.0492 0.1370 0.1370 0.3966 0.3966 0.5249 0.5249 0.6514 0.6514 0.7873 0.7873 0.9214 0.9214 0.9640 0.9640 1.1653 1.1653 3.2790 3.2790 3.4382 3.4382 3.7995 3.7995 6.8225 6.8225 7.2451 7.2451 8.0226 8.0226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1839-0.1069 ( 9323 PWs) bands (ev): -18.9112 -18.9112 -14.1272 -14.1272 -13.6190 -13.6190 -12.3827 -12.3827 -12.3160 -12.3160 -12.2659 -12.2659 -11.7929 -11.7929 -11.7083 -11.7083 -6.9703 -6.9703 -6.4949 -6.4949 -4.9183 -4.9183 -4.6429 -4.6429 -4.6160 -4.6160 -3.0698 -3.0698 -2.7477 -2.7477 -2.6255 -2.6255 -0.8168 -0.8168 -0.7518 -0.7518 -0.7015 -0.7015 -0.2945 -0.2945 -0.2333 -0.2333 -0.0466 -0.0466 0.1131 0.1131 0.1960 0.1960 0.2962 0.2962 0.3763 0.3763 0.5612 0.5612 0.6516 0.6516 0.8944 0.8944 0.9475 0.9475 0.9862 0.9862 1.0375 1.0375 3.4263 3.4263 3.4982 3.4982 4.0606 4.0606 6.8957 6.8957 7.0864 7.0864 7.6466 7.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1839 0.1604 ( 9315 PWs) bands (ev): -18.9112 -18.9112 -14.1193 -14.1193 -13.6281 -13.6281 -12.3767 -12.3767 -12.2982 -12.2982 -12.2467 -12.2467 -11.8281 -11.8281 -11.7285 -11.7285 -6.9756 -6.9756 -6.5025 -6.5025 -4.9226 -4.9226 -4.6392 -4.6392 -4.5998 -4.5998 -2.9319 -2.9319 -2.7278 -2.7278 -2.5197 -2.5197 -0.8467 -0.8467 -0.7270 -0.7270 -0.6914 -0.6914 -0.3470 -0.3470 -0.1932 -0.1932 -0.0284 -0.0284 0.0161 0.0161 0.1241 0.1241 0.3388 0.3388 0.4032 0.4032 0.4862 0.4862 0.5982 0.5982 0.6346 0.6346 0.8945 0.8945 0.9457 0.9457 1.1165 1.1165 3.3492 3.3492 3.4490 3.4490 4.0059 4.0059 6.9273 6.9273 7.2247 7.2247 7.7916 7.7917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1839 0.4278 ( 9301 PWs) bands (ev): -18.9112 -18.9112 -14.1177 -14.1177 -13.6338 -13.6338 -12.3644 -12.3644 -12.2732 -12.2732 -12.2207 -12.2207 -11.8351 -11.8351 -11.7916 -11.7916 -6.9764 -6.9764 -6.5479 -6.5479 -4.9225 -4.9225 -4.6347 -4.6347 -4.5884 -4.5884 -2.8241 -2.8241 -2.5588 -2.5588 -2.4205 -2.4205 -0.7672 -0.7672 -0.6592 -0.6592 -0.5903 -0.5903 -0.4743 -0.4743 -0.3684 -0.3684 -0.3413 -0.3413 -0.0388 -0.0388 0.0862 0.0862 0.1797 0.1797 0.4054 0.4054 0.4836 0.4836 0.6120 0.6120 0.7930 0.7930 0.8483 0.8483 0.9979 0.9979 1.1051 1.1051 3.3013 3.3013 3.4124 3.4124 3.8410 3.8410 6.7274 6.7274 7.3592 7.3592 8.0372 8.0372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1839-0.6416 ( 9321 PWs) bands (ev): -18.9111 -18.9111 -14.1198 -14.1198 -13.6368 -13.6368 -12.3336 -12.3336 -12.3052 -12.3052 -12.2205 -12.2205 -11.8507 -11.8507 -11.7613 -11.7613 -7.0054 -7.0054 -6.5336 -6.5336 -4.9149 -4.9149 -4.6354 -4.6354 -4.6042 -4.6042 -2.7921 -2.7921 -2.6225 -2.6225 -2.4220 -2.4220 -0.9642 -0.9642 -0.7519 -0.7519 -0.7081 -0.7081 -0.4688 -0.4688 -0.2368 -0.2368 -0.1061 -0.1061 0.0354 0.0354 0.2418 0.2418 0.3041 0.3041 0.3628 0.3628 0.4170 0.4170 0.4929 0.4929 0.7332 0.7332 0.9606 0.9606 1.0127 1.0127 1.1572 1.1572 3.3356 3.3356 3.4954 3.4954 3.7213 3.7213 6.5864 6.5864 7.3889 7.3889 7.9539 7.9539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1839-0.3743 ( 9308 PWs) bands (ev): -18.9112 -18.9112 -14.1285 -14.1285 -13.6227 -13.6227 -12.3518 -12.3518 -12.3061 -12.3061 -12.2774 -12.2774 -11.7719 -11.7719 -11.7556 -11.7556 -6.9802 -6.9802 -6.5255 -6.5255 -4.9133 -4.9133 -4.6453 -4.6453 -4.6119 -4.6119 -2.9366 -2.9366 -2.7143 -2.7143 -2.6199 -2.6199 -0.8658 -0.8658 -0.7627 -0.7627 -0.5925 -0.5925 -0.3320 -0.3320 -0.2617 -0.2617 -0.1426 -0.1426 -0.0254 -0.0254 0.1831 0.1831 0.3094 0.3094 0.4613 0.4613 0.5431 0.5431 0.5538 0.5538 0.8702 0.8702 0.9214 0.9214 1.0682 1.0682 1.1892 1.1892 3.3785 3.3785 3.5781 3.5781 3.8494 3.8494 6.7089 6.7089 7.1634 7.1634 7.7106 7.7106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5731-0.6684 ( 9318 PWs) bands (ev): -18.9112 -18.9112 -14.1206 -14.1206 -13.6150 -13.6150 -12.4122 -12.4122 -12.3052 -12.3052 -12.2501 -12.2501 -11.8294 -11.8294 -11.6960 -11.6960 -6.9795 -6.9795 -6.4399 -6.4399 -4.9252 -4.9252 -4.6382 -4.6382 -4.6104 -4.6104 -3.0855 -3.0855 -2.7220 -2.7220 -2.5053 -2.5053 -0.9414 -0.9414 -0.7999 -0.7999 -0.6568 -0.6568 -0.2243 -0.2243 0.0222 0.0222 0.0296 0.0296 0.0842 0.0842 0.1637 0.1637 0.1670 0.1670 0.3140 0.3140 0.5092 0.5092 0.5430 0.5430 0.7108 0.7108 0.8533 0.8533 0.9115 0.9115 1.0915 1.0915 3.3836 3.3836 3.4574 3.4574 4.1955 4.1955 6.9601 6.9601 6.9969 6.9969 7.7372 7.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5731-0.4010 ( 9310 PWs) bands (ev): -18.9111 -18.9111 -14.1226 -14.1226 -13.6162 -13.6162 -12.3757 -12.3757 -12.2954 -12.2954 -12.2749 -12.2749 -11.7961 -11.7961 -11.7517 -11.7517 -6.9746 -6.9746 -6.4840 -6.4840 -4.9202 -4.9202 -4.6345 -4.6345 -4.6087 -4.6087 -2.9291 -2.9291 -2.6768 -2.6768 -2.5601 -2.5601 -0.8183 -0.8183 -0.7465 -0.7465 -0.5711 -0.5711 -0.2294 -0.2294 -0.2109 -0.2109 -0.1929 -0.1929 -0.0751 -0.0751 0.1404 0.1404 0.2303 0.2303 0.3057 0.3057 0.4609 0.4609 0.6553 0.6553 0.7835 0.7835 0.8972 0.8972 0.9962 0.9962 1.0270 1.0270 3.3908 3.3908 3.4348 3.4348 4.0150 4.0150 6.7751 6.7751 7.2732 7.2732 7.8524 7.8524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5731-0.1337 ( 9303 PWs) bands (ev): -18.9111 -18.9111 -14.1204 -14.1204 -13.6274 -13.6274 -12.3369 -12.3369 -12.3123 -12.3123 -12.2236 -12.2236 -11.8671 -11.8671 -11.7494 -11.7494 -7.0079 -7.0079 -6.5046 -6.5046 -4.9153 -4.9153 -4.6337 -4.6337 -4.6062 -4.6062 -2.7750 -2.7750 -2.6012 -2.6012 -2.4186 -2.4186 -0.9282 -0.9282 -0.8145 -0.8145 -0.7602 -0.7602 -0.3520 -0.3520 -0.1498 -0.1498 -0.0223 -0.0223 0.0200 0.0200 0.1417 0.1417 0.2036 0.2036 0.2864 0.2864 0.4289 0.4289 0.4762 0.4762 0.6847 0.6847 0.9275 0.9275 1.0080 1.0080 1.1745 1.1745 3.3268 3.3268 3.5200 3.5200 3.7196 3.7196 6.4831 6.4831 7.4926 7.4926 8.0608 8.0608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.2072 ev ! total energy = -290.08003044 Ry Harris-Foulkes estimate = -290.08003035 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.65652241 Ry hartree contribution = 57.28363313 Ry xc contribution = -93.04479406 Ry ewald contribution = -189.66234710 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file SbS2NCl6.save init_run : 4.53s CPU 4.70s WALL ( 1 calls) electrons : 196.91s CPU 199.41s WALL ( 1 calls) Called by init_run: wfcinit : 3.80s CPU 3.89s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 165.28s CPU 167.39s WALL ( 14 calls) sum_band : 28.70s CPU 29.02s WALL ( 14 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.16s CPU 0.16s WALL ( 15 calls) newd : 2.72s CPU 2.76s WALL ( 15 calls) mix_rho : 0.11s CPU 0.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.51s WALL ( 1218 calls) cegterg : 158.11s CPU 159.86s WALL ( 588 calls) Called by sum_band: sum_band:bec : 6.10s CPU 6.09s WALL ( 588 calls) addusdens : 1.77s CPU 1.77s WALL ( 14 calls) Called by *egterg: h_psi : 104.44s CPU 106.15s WALL ( 2311 calls) s_psi : 14.30s CPU 14.24s WALL ( 2311 calls) g_psi : 0.12s CPU 0.12s WALL ( 1681 calls) cdiaghg : 29.54s CPU 29.66s WALL ( 2269 calls) cegterg:over : 4.68s CPU 4.66s WALL ( 1681 calls) cegterg:upda : 3.02s CPU 2.97s WALL ( 1681 calls) cegterg:last : 1.14s CPU 1.14s WALL ( 588 calls) cdiaghg:chol : 1.34s CPU 1.34s WALL ( 2269 calls) cdiaghg:inve : 0.84s CPU 0.83s WALL ( 2269 calls) cdiaghg:para : 1.68s CPU 1.65s WALL ( 4538 calls) Called by h_psi: h_psi:vloc : 87.29s CPU 88.86s WALL ( 2311 calls) h_psi:vnl : 16.92s CPU 17.09s WALL ( 2311 calls) add_vuspsi : 9.28s CPU 9.26s WALL ( 2311 calls) General routines calbec : 10.47s CPU 10.69s WALL ( 2899 calls) fft : 0.41s CPU 0.40s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 97.74s CPU 99.70s WALL ( 575296 calls) interpolate : 0.14s CPU 0.15s WALL ( 116 calls) Parallel routines fft_scatter : 62.42s CPU 63.97s WALL ( 575861 calls) PWSCF : 3m30.88s CPU 3m37.37s WALL This run was terminated on: 8:24:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=