Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:57 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 I.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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 34 10 2257 2236 338 Max 36 35 11 2262 2251 346 Sum 1263 1259 363 81295 80903 12321 bravais-lattice index = 14 lattice parameter (alat) = 6.6424 a.u. unit-cell volume = 837.1318 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 80.0000 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)= 6.642387 celldm(2)= 1.121195 celldm(3)= 2.547653 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 1.121195 0.000000 ) a(3) = ( 0.000000 0.000000 2.547653 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.891906 -0.000000 ) b(3) = ( 0.000000 0.000000 0.392518 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Ti 12.00 47.86700 Ti( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 55 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0059524 k( 2) = ( 0.0000000 0.0000000 0.1308394), wk = 0.0119048 k( 3) = ( 0.0000000 0.1274151 -0.0000000), wk = 0.0119048 k( 4) = ( 0.0000000 0.1274151 0.1308394), wk = 0.0119048 k( 5) = ( 0.0000000 0.2548302 -0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 0.2548302 0.1308394), wk = 0.0119048 k( 7) = ( 0.0000000 0.3822453 -0.0000000), wk = 0.0119048 k( 8) = ( 0.0000000 0.3822453 0.1308394), wk = 0.0119048 k( 9) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0119048 k( 10) = ( 0.1250000 -0.0000000 0.1308394), wk = 0.0238095 k( 11) = ( 0.1250000 0.1274151 -0.0000000), wk = 0.0238095 k( 12) = ( 0.1250000 0.1274151 0.1308394), wk = 0.0238095 k( 13) = ( 0.1250000 0.2548302 -0.0000000), wk = 0.0238095 k( 14) = ( 0.1250000 0.2548302 0.1308394), wk = 0.0238095 k( 15) = ( 0.1250000 0.3822453 -0.0000000), wk = 0.0238095 k( 16) = ( 0.1250000 0.3822453 0.1308394), wk = 0.0238095 k( 17) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0119048 k( 18) = ( 0.2500000 -0.0000000 0.1308394), wk = 0.0238095 k( 19) = ( 0.2500000 0.1274151 -0.0000000), wk = 0.0238095 k( 20) = ( 0.2500000 0.1274151 0.1308394), wk = 0.0238095 k( 21) = ( 0.2500000 0.2548302 -0.0000000), wk = 0.0238095 k( 22) = ( 0.2500000 0.2548302 0.1308394), wk = 0.0238095 k( 23) = ( 0.2500000 0.3822453 -0.0000000), wk = 0.0238095 k( 24) = ( 0.2500000 0.3822453 0.1308394), wk = 0.0238095 k( 25) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0119048 k( 26) = ( 0.3750000 -0.0000000 0.1308394), wk = 0.0238095 k( 27) = ( 0.3750000 0.1274151 -0.0000000), wk = 0.0238095 k( 28) = ( 0.3750000 0.1274151 0.1308394), wk = 0.0238095 k( 29) = ( 0.3750000 0.2548302 -0.0000000), wk = 0.0238095 k( 30) = ( 0.3750000 0.2548302 0.1308394), wk = 0.0238095 k( 31) = ( 0.3750000 0.3822453 -0.0000000), wk = 0.0238095 k( 32) = ( 0.3750000 0.3822453 0.1308394), wk = 0.0238095 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0059524 k( 34) = ( -0.5000000 0.0000000 0.1308394), wk = 0.0119048 k( 35) = ( -0.5000000 0.1274151 0.0000000), wk = 0.0119048 k( 36) = ( -0.5000000 0.1274151 0.1308394), wk = 0.0119048 k( 37) = ( -0.5000000 0.2548302 0.0000000), wk = 0.0119048 k( 38) = ( -0.5000000 0.2548302 0.1308394), wk = 0.0119048 k( 39) = ( -0.5000000 0.3822453 0.0000000), wk = 0.0119048 k( 40) = ( -0.5000000 0.3822453 0.1308394), wk = 0.0119048 k( 41) = ( 0.0000000 0.1274151 -0.1308394), wk = 0.0119048 k( 42) = ( 0.0000000 0.2548302 -0.1308394), wk = 0.0119048 k( 43) = ( 0.0000000 0.3822453 -0.1308394), wk = 0.0119048 k( 44) = ( -0.1250000 0.1274151 -0.1308394), wk = 0.0238095 k( 45) = ( -0.1250000 0.2548302 -0.1308394), wk = 0.0238095 k( 46) = ( -0.1250000 0.3822453 -0.1308394), wk = 0.0238095 k( 47) = ( -0.2500000 0.1274151 -0.1308394), wk = 0.0238095 k( 48) = ( -0.2500000 0.2548302 -0.1308394), wk = 0.0238095 k( 49) = ( -0.2500000 0.3822453 -0.1308394), wk = 0.0238095 k( 50) = ( -0.3750000 0.1274151 -0.1308394), wk = 0.0238095 k( 51) = ( -0.3750000 0.2548302 -0.1308394), wk = 0.0238095 k( 52) = ( -0.3750000 0.3822453 -0.1308394), wk = 0.0238095 k( 53) = ( 0.5000000 0.1274151 -0.1308394), wk = 0.0119048 k( 54) = ( 0.5000000 0.2548302 -0.1308394), wk = 0.0119048 k( 55) = ( 0.5000000 0.3822453 -0.1308394), wk = 0.0119048 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0059524 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0119048 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0119048 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0119048 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0119048 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0119048 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0119048 k( 9) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0119048 k( 10) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0238095 k( 11) = ( 0.1250000 0.1428571 0.0000000), wk = 0.0238095 k( 12) = ( 0.1250000 0.1428571 0.3333333), wk = 0.0238095 k( 13) = ( 0.1250000 0.2857143 0.0000000), wk = 0.0238095 k( 14) = ( 0.1250000 0.2857143 0.3333333), wk = 0.0238095 k( 15) = ( 0.1250000 0.4285714 0.0000000), wk = 0.0238095 k( 16) = ( 0.1250000 0.4285714 0.3333333), wk = 0.0238095 k( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0119048 k( 18) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0238095 k( 19) = ( 0.2500000 0.1428571 0.0000000), wk = 0.0238095 k( 20) = ( 0.2500000 0.1428571 0.3333333), wk = 0.0238095 k( 21) = ( 0.2500000 0.2857143 0.0000000), wk = 0.0238095 k( 22) = ( 0.2500000 0.2857143 0.3333333), wk = 0.0238095 k( 23) = ( 0.2500000 0.4285714 0.0000000), wk = 0.0238095 k( 24) = ( 0.2500000 0.4285714 0.3333333), wk = 0.0238095 k( 25) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0119048 k( 26) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0238095 k( 27) = ( 0.3750000 0.1428571 0.0000000), wk = 0.0238095 k( 28) = ( 0.3750000 0.1428571 0.3333333), wk = 0.0238095 k( 29) = ( 0.3750000 0.2857143 0.0000000), wk = 0.0238095 k( 30) = ( 0.3750000 0.2857143 0.3333333), wk = 0.0238095 k( 31) = ( 0.3750000 0.4285714 -0.0000000), wk = 0.0238095 k( 32) = ( 0.3750000 0.4285714 0.3333333), wk = 0.0238095 k( 33) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0059524 k( 34) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0119048 k( 35) = ( -0.5000000 0.1428571 -0.0000000), wk = 0.0119048 k( 36) = ( -0.5000000 0.1428571 0.3333333), wk = 0.0119048 k( 37) = ( -0.5000000 0.2857143 -0.0000000), wk = 0.0119048 k( 38) = ( -0.5000000 0.2857143 0.3333333), wk = 0.0119048 k( 39) = ( -0.5000000 0.4285714 -0.0000000), wk = 0.0119048 k( 40) = ( -0.5000000 0.4285714 0.3333333), wk = 0.0119048 k( 41) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0119048 k( 42) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0119048 k( 43) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0119048 k( 44) = ( -0.1250000 0.1428571 -0.3333333), wk = 0.0238095 k( 45) = ( -0.1250000 0.2857143 -0.3333333), wk = 0.0238095 k( 46) = ( -0.1250000 0.4285714 -0.3333333), wk = 0.0238095 k( 47) = ( -0.2500000 0.1428571 -0.3333333), wk = 0.0238095 k( 48) = ( -0.2500000 0.2857143 -0.3333333), wk = 0.0238095 k( 49) = ( -0.2500000 0.4285714 -0.3333333), wk = 0.0238095 k( 50) = ( -0.3750000 0.1428571 -0.3333333), wk = 0.0238095 k( 51) = ( -0.3750000 0.2857143 -0.3333333), wk = 0.0238095 k( 52) = ( -0.3750000 0.4285714 -0.3333333), wk = 0.0238095 k( 53) = ( 0.5000000 0.1428571 -0.3333333), wk = 0.0119048 k( 54) = ( 0.5000000 0.2857143 -0.3333333), wk = 0.0119048 k( 55) = ( 0.5000000 0.4285714 -0.3333333), wk = 0.0119048 Dense grid: 81295 G-vectors FFT dimensions: ( 40, 45, 100) Smooth grid: 80903 G-vectors FFT dimensions: ( 40, 45, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 610, 58) NL pseudopotentials 0.76 Mb ( 305, 164) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 2259) G-vector shells 0.01 Mb ( 1147) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.16 Mb ( 610, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 0.66 Mb ( 5400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.77595, renormalised to 48.00000 Starting wfc are 32 randomized atomic wfcs + 26 random wfc total cpu time spent up to now is 4.9 secs per-process dynamical memory: 55.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 total cpu time spent up to now is 25.7 secs total energy = -337.34896291 Ry Harris-Foulkes estimate = -339.46089352 Ry estimated scf accuracy < 2.61916655 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 6.0 total cpu time spent up to now is 43.0 secs total energy = -336.39342575 Ry Harris-Foulkes estimate = -341.92361705 Ry estimated scf accuracy < 17.25081581 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 3.8 total cpu time spent up to now is 55.7 secs total energy = -338.94453799 Ry Harris-Foulkes estimate = -339.00540936 Ry estimated scf accuracy < 0.21815535 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-04, avg # of iterations = 2.6 total cpu time spent up to now is 65.2 secs total energy = -338.94901020 Ry Harris-Foulkes estimate = -338.97305746 Ry estimated scf accuracy < 0.11236091 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 2.3 total cpu time spent up to now is 74.4 secs total energy = -338.94136370 Ry Harris-Foulkes estimate = -338.96168084 Ry estimated scf accuracy < 0.04950016 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 4.5 total cpu time spent up to now is 86.3 secs total energy = -338.95395848 Ry Harris-Foulkes estimate = -338.95569849 Ry estimated scf accuracy < 0.00872764 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-05, avg # of iterations = 2.8 total cpu time spent up to now is 95.6 secs total energy = -338.95360011 Ry Harris-Foulkes estimate = -338.95451028 Ry estimated scf accuracy < 0.00271481 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-06, avg # of iterations = 4.6 total cpu time spent up to now is 107.4 secs total energy = -338.95426809 Ry Harris-Foulkes estimate = -338.95432150 Ry estimated scf accuracy < 0.00015554 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 3.4 total cpu time spent up to now is 118.0 secs total energy = -338.95429750 Ry Harris-Foulkes estimate = -338.95429886 Ry estimated scf accuracy < 0.00000325 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-09, avg # of iterations = 4.8 total cpu time spent up to now is 131.1 secs total energy = -338.95429941 Ry Harris-Foulkes estimate = -338.95429955 Ry estimated scf accuracy < 0.00000056 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 2.5 total cpu time spent up to now is 140.1 secs total energy = -338.95429943 Ry Harris-Foulkes estimate = -338.95429946 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 3.7 total cpu time spent up to now is 151.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10123 PWs) bands (ev): -50.0831 -50.0831 -50.0178 -50.0178 -26.8344 -26.8344 -26.6749 -26.6749 -26.2183 -26.2183 -26.1454 -26.1454 -26.0518 -26.0518 -25.9563 -25.9563 -7.6370 -7.6370 -6.2029 -6.2029 -5.4717 -5.4717 -5.4033 -5.4033 2.2740 2.2740 2.8315 2.8315 2.9681 2.9681 3.2162 3.2162 4.3673 4.3673 4.6244 4.6244 5.5408 5.5408 5.8045 5.8045 6.1597 6.1597 6.6994 6.6994 6.8315 6.8315 7.4274 7.4274 7.4576 7.4576 9.1138 9.1138 9.4515 9.4515 9.5143 9.5143 10.0215 10.0343 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 0.5913 0.5913 0.1363 0.1363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1308 ( 10154 PWs) bands (ev): -50.0831 -50.0831 -50.0178 -50.0178 -26.8344 -26.8344 -26.6749 -26.6749 -26.2183 -26.2183 -26.1454 -26.1454 -26.0518 -26.0518 -25.9563 -25.9563 -7.6319 -7.6319 -6.2080 -6.2080 -5.6106 -5.6106 -5.2555 -5.2555 2.0311 2.0311 2.8317 2.8317 2.9701 2.9701 3.5815 3.5815 4.4785 4.4785 4.6593 4.6593 5.2748 5.2748 5.7592 5.7592 6.1568 6.1568 6.7948 6.7948 6.8309 6.8309 7.2839 7.2839 7.4576 7.4576 9.1545 9.1545 9.3511 9.3511 9.5133 9.5133 9.9128 9.9128 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 0.1362 0.1362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1274-0.0000 ( 10141 PWs) bands (ev): -50.0797 -50.0797 -50.0209 -50.0209 -26.8310 -26.8310 -26.6887 -26.6887 -26.2119 -26.2119 -26.1463 -26.1463 -26.0509 -26.0509 -25.9644 -25.9644 -7.4994 -7.4994 -6.1719 -6.1719 -5.4112 -5.4112 -5.3483 -5.3483 2.1416 2.1416 2.9205 2.9205 2.9757 2.9757 3.1779 3.1779 4.2527 4.2527 4.3917 4.3917 5.3468 5.3468 5.4366 5.4366 5.9989 5.9989 6.3774 6.3774 6.6927 6.6927 7.1257 7.1257 8.0632 8.0632 8.9582 8.9582 9.2558 9.2558 9.4738 9.4738 9.5434 9.5434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1274 0.1308 ( 10134 PWs) bands (ev): -50.0797 -50.0797 -50.0209 -50.0209 -26.8310 -26.8310 -26.6887 -26.6887 -26.2119 -26.2119 -26.1463 -26.1463 -26.0509 -26.0509 -25.9644 -25.9644 -7.4943 -7.4943 -6.1780 -6.1780 -5.5378 -5.5378 -5.2132 -5.2132 1.9901 1.9901 2.8657 2.8657 2.9749 2.9749 3.4639 3.4639 4.3287 4.3287 4.4409 4.4409 5.0029 5.0029 5.5792 5.5792 5.9593 5.9593 6.3945 6.3945 6.8071 6.8071 7.0413 7.0413 8.0244 8.0244 8.8435 8.8435 9.2884 9.2884 9.5411 9.5411 9.5742 9.5742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2548-0.0000 ( 10109 PWs) bands (ev): -50.0703 -50.0703 -50.0296 -50.0296 -26.8196 -26.8196 -26.7230 -26.7230 -26.1963 -26.1963 -26.1506 -26.1506 -26.0458 -26.0458 -25.9851 -25.9851 -7.1341 -7.1341 -6.1576 -6.1576 -5.2642 -5.2642 -5.2154 -5.2154 2.0711 2.0711 2.9135 2.9135 2.9542 2.9542 3.0229 3.0229 3.9039 3.9039 4.1667 4.1667 4.6465 4.6465 4.8137 4.8137 5.3790 5.3790 5.7509 5.7509 6.7709 6.7709 7.0328 7.0328 8.7764 8.7764 8.8933 8.8933 8.9431 8.9431 9.2909 9.2909 9.5882 9.5882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2548 0.1308 ( 10123 PWs) bands (ev): -50.0703 -50.0703 -50.0296 -50.0296 -26.8196 -26.8196 -26.7230 -26.7230 -26.1963 -26.1963 -26.1506 -26.1506 -26.0458 -26.0458 -25.9851 -25.9851 -7.1295 -7.1295 -6.1639 -6.1639 -5.3527 -5.3527 -5.1220 -5.1220 2.0285 2.0285 2.9033 2.9033 3.0158 3.0158 3.1398 3.1398 3.8923 3.8923 4.0105 4.0105 4.3950 4.3950 4.8461 4.8461 5.5268 5.5268 5.9405 5.9405 6.8477 6.8477 6.9853 6.9853 8.7462 8.7462 8.8449 8.8449 8.9887 8.9887 9.2848 9.2848 9.6013 9.6013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3822-0.0000 ( 10124 PWs) bands (ev): -50.0569 -50.0569 -50.0424 -50.0424 -26.7973 -26.7973 -26.7633 -26.7633 -26.1777 -26.1777 -26.1613 -26.1613 -26.0323 -26.0323 -26.0104 -26.0104 -6.6768 -6.6768 -6.3108 -6.3108 -5.1272 -5.1272 -5.1067 -5.1067 2.3568 2.3568 2.6567 2.6567 2.8131 2.8131 3.1604 3.1604 3.3978 3.3978 3.4576 3.4576 4.3664 4.3664 4.5574 4.5574 5.0179 5.0179 5.3407 5.3407 6.8906 6.8906 6.9808 6.9808 8.7019 8.7019 8.8015 8.8015 9.3055 9.3055 9.5408 9.5408 9.8701 9.8701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3822 0.1308 ( 10124 PWs) bands (ev): -50.0569 -50.0569 -50.0424 -50.0424 -26.7973 -26.7973 -26.7633 -26.7633 -26.1777 -26.1777 -26.1613 -26.1613 -26.0323 -26.0323 -26.0104 -26.0104 -6.6741 -6.6741 -6.3127 -6.3127 -5.1598 -5.1598 -5.0759 -5.0759 2.4212 2.4212 2.8060 2.8060 2.8657 2.8657 3.1603 3.1603 3.4110 3.4110 3.4581 3.4581 3.8371 3.8371 4.0507 4.0507 5.5523 5.5523 5.7297 5.7297 6.9273 6.9273 6.9761 6.9761 8.7338 8.7338 8.8071 8.8071 9.2945 9.2945 9.5443 9.5443 9.7338 9.7338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 10125 PWs) bands (ev): -50.0799 -50.0799 -50.0196 -50.0196 -26.8322 -26.8322 -26.6855 -26.6855 -26.2129 -26.2129 -26.1512 -26.1512 -26.0542 -26.0542 -25.9689 -25.9689 -7.5271 -7.5271 -6.1950 -6.1950 -5.3965 -5.3965 -5.3228 -5.3228 2.4379 2.4379 2.8691 2.8691 3.0064 3.0064 3.0649 3.0649 4.4472 4.4472 4.8715 4.8715 5.4733 5.4733 5.5693 5.5693 5.9157 5.9157 6.1814 6.1814 6.4509 6.4509 6.6579 6.6579 8.0951 8.0951 9.3287 9.3287 9.4612 9.4612 9.5364 9.5364 9.9869 9.9869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1308 ( 10132 PWs) bands (ev): -50.0799 -50.0799 -50.0196 -50.0196 -26.8322 -26.8322 -26.6855 -26.6855 -26.2129 -26.2129 -26.1512 -26.1512 -26.0542 -26.0542 -25.9689 -25.9689 -7.5227 -7.5227 -6.1974 -6.1974 -5.5240 -5.5240 -5.1901 -5.1901 2.1884 2.1884 2.8695 2.8695 3.0039 3.0039 3.3972 3.3972 4.5903 4.5903 4.8519 4.8519 5.2542 5.2542 5.6176 5.6176 5.8199 5.8199 6.2679 6.2679 6.4066 6.4066 6.6425 6.6425 8.0949 8.0949 9.2874 9.2874 9.3773 9.3773 9.5485 9.5485 10.0505 10.0505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1274-0.0000 ( 10132 PWs) bands (ev): -50.0767 -50.0767 -50.0224 -50.0224 -26.8294 -26.8294 -26.6980 -26.6980 -26.2139 -26.2139 -26.1450 -26.1450 -26.0569 -26.0569 -25.9737 -25.9737 -7.3909 -7.3909 -6.1549 -6.1549 -5.3369 -5.3369 -5.2709 -5.2709 2.2605 2.2605 2.8565 2.8565 3.0447 3.0447 3.1493 3.1493 4.1952 4.1952 4.5878 4.5878 5.3689 5.3689 5.4408 5.4408 5.8725 5.8725 6.0840 6.0840 6.1839 6.1839 6.4902 6.4902 8.2414 8.2414 8.9915 8.9915 9.4166 9.4166 9.4901 9.4901 9.5394 9.5394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1274 0.1308 ( 10130 PWs) bands (ev): -50.0767 -50.0767 -50.0224 -50.0224 -26.8294 -26.8294 -26.6980 -26.6980 -26.2139 -26.2139 -26.1450 -26.1450 -26.0569 -26.0569 -25.9737 -25.9737 -7.3865 -7.3865 -6.1580 -6.1580 -5.4550 -5.4550 -5.1480 -5.1480 2.1169 2.1169 2.8278 2.8278 3.0715 3.0715 3.3588 3.3588 4.2182 4.2182 4.6273 4.6273 5.1140 5.1140 5.5781 5.5781 5.8594 5.8594 6.0998 6.0998 6.1942 6.1942 6.4543 6.4543 8.2569 8.2569 8.9043 8.9043 9.3900 9.3900 9.5402 9.5402 9.5843 9.5843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2548-0.0000 ( 10124 PWs) bands (ev): -50.0680 -50.0680 -50.0304 -50.0304 -26.8199 -26.8199 -26.7295 -26.7295 -26.2136 -26.2136 -26.1353 -26.1353 -26.0603 -26.0603 -25.9853 -25.9853 -7.0305 -7.0305 -6.1156 -6.1156 -5.1928 -5.1928 -5.1453 -5.1453 2.1076 2.1076 2.8018 2.8018 2.9722 2.9722 3.2462 3.2462 3.5194 3.5194 4.4487 4.4487 4.6963 4.6963 5.0150 5.0150 5.4245 5.4245 5.7852 5.7852 6.0349 6.0349 6.3281 6.3281 8.6040 8.6040 8.9412 8.9412 9.0284 9.0284 9.4949 9.4949 9.5360 9.5360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2548 0.1308 ( 10129 PWs) bands (ev): -50.0680 -50.0680 -50.0304 -50.0304 -26.8199 -26.8199 -26.7295 -26.7295 -26.2136 -26.2136 -26.1353 -26.1353 -26.0603 -26.0603 -25.9853 -25.9853 -7.0266 -7.0266 -6.1196 -6.1196 -5.2783 -5.2783 -5.0572 -5.0572 2.0629 2.0629 2.8182 2.8182 3.1062 3.1062 3.2597 3.2597 3.4942 3.4942 4.2707 4.2707 4.5022 4.5022 5.0855 5.0855 5.5661 5.5661 5.8348 5.8348 6.0928 6.0928 6.3469 6.3469 8.6169 8.6169 8.9474 8.9474 8.9954 8.9954 9.4874 9.4874 9.5640 9.5640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3822-0.0000 ( 10121 PWs) bands (ev): -50.0556 -50.0556 -50.0422 -50.0422 -26.8014 -26.8014 -26.7654 -26.7654 -26.2110 -26.2110 -26.1327 -26.1327 -26.0585 -26.0585 -25.9964 -25.9964 -6.5845 -6.5845 -6.2396 -6.2396 -5.0595 -5.0595 -5.0407 -5.0407 2.3194 2.3194 2.7009 2.7009 2.7741 2.7741 2.9047 2.9047 3.3557 3.3557 3.7469 3.7469 4.5039 4.5039 4.7763 4.7763 5.1265 5.1265 5.4499 5.4499 6.0889 6.0889 6.2440 6.2440 8.7807 8.7807 8.8603 8.8603 9.1530 9.1530 9.4107 9.4107 10.0267 10.0267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3822 0.1308 ( 10115 PWs) bands (ev): -50.0556 -50.0556 -50.0422 -50.0422 -26.8014 -26.8014 -26.7654 -26.7654 -26.2110 -26.2110 -26.1327 -26.1327 -26.0585 -26.0585 -25.9964 -25.9964 -6.5823 -6.5823 -6.2410 -6.2410 -5.0914 -5.0914 -5.0105 -5.0105 2.3184 2.3184 2.7794 2.7794 2.8737 2.8737 2.9732 2.9732 3.3349 3.3349 3.6795 3.6795 4.0802 4.0802 4.3918 4.3918 5.5231 5.5231 5.7259 5.7259 6.1314 6.1314 6.3266 6.3266 8.7639 8.7639 8.8316 8.8316 9.1785 9.1785 9.4617 9.4617 9.9606 9.9606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 10113 PWs) bands (ev): -50.0710 -50.0710 -50.0248 -50.0248 -26.8251 -26.8251 -26.7141 -26.7141 -26.1992 -26.1992 -26.1631 -26.1631 -26.0606 -26.0606 -25.9998 -25.9998 -7.2376 -7.2376 -6.2145 -6.2145 -5.1905 -5.1905 -5.0991 -5.0991 2.8285 2.8285 2.8787 2.8787 2.9985 2.9985 3.1950 3.1950 4.0737 4.0737 4.4601 4.4601 4.8137 4.8137 4.9664 4.9664 5.6816 5.6816 5.9487 5.9487 6.3414 6.3414 6.7230 6.7230 8.7997 8.7997 9.2510 9.2510 9.4268 9.4268 9.5767 9.5767 9.6810 9.6810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1308 ( 10136 PWs) bands (ev): -50.0710 -50.0710 -50.0248 -50.0248 -26.8251 -26.8251 -26.7141 -26.7141 -26.1992 -26.1992 -26.1631 -26.1631 -26.0606 -26.0606 -25.9998 -25.9998 -7.2351 -7.2351 -6.2147 -6.2147 -5.2728 -5.2728 -5.0161 -5.0161 2.6087 2.6087 2.9937 2.9937 3.1065 3.1065 3.2223 3.2223 4.0687 4.0687 4.3431 4.3431 4.9446 4.9446 5.0473 5.0473 5.4556 5.4556 6.0398 6.0398 6.4282 6.4282 6.6696 6.6696 8.7987 8.7987 9.1940 9.1940 9.3738 9.3738 9.6065 9.6065 9.6990 9.6990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1274-0.0000 ( 10113 PWs) bands (ev): -50.0686 -50.0686 -50.0270 -50.0270 -26.8242 -26.8242 -26.7237 -26.7237 -26.2180 -26.2180 -26.1398 -26.1398 -26.0732 -26.0732 -25.9948 -25.9948 -7.1061 -7.1061 -6.1527 -6.1527 -5.1335 -5.1335 -5.0525 -5.0525 2.5084 2.5084 2.8708 2.8708 2.9462 2.9462 3.4709 3.4709 4.0291 4.0291 4.1436 4.1436 4.5312 4.5312 4.9846 4.9846 5.8461 5.8461 5.9409 5.9409 6.0877 6.0877 6.3963 6.3963 8.6438 8.6438 8.9863 8.9863 9.3166 9.3166 9.3722 9.3722 9.5098 9.5098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1274 0.1308 ( 10128 PWs) bands (ev): -50.0686 -50.0686 -50.0270 -50.0270 -26.8242 -26.8242 -26.7237 -26.7237 -26.2180 -26.2180 -26.1398 -26.1398 -26.0732 -26.0732 -25.9948 -25.9948 -7.1036 -7.1036 -6.1530 -6.1530 -5.2117 -5.2117 -4.9738 -4.9738 2.4336 2.4336 2.8444 2.8444 3.1317 3.1317 3.3924 3.3924 3.9892 3.9892 4.1942 4.1942 4.4212 4.4212 5.1741 5.1741 5.6601 5.6601 5.9847 5.9847 6.1272 6.1272 6.3990 6.3990 8.6764 8.6764 8.9723 8.9723 9.2886 9.2886 9.3403 9.3403 9.5773 9.5773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2548-0.0000 ( 10122 PWs) bands (ev): -50.0618 -50.0618 -50.0330 -50.0330 -26.8197 -26.8197 -26.7482 -26.7482 -26.2347 -26.2347 -26.1240 -26.1240 -26.0829 -26.0829 -25.9905 -25.9905 -6.7632 -6.7632 -6.0479 -6.0479 -4.9961 -4.9961 -4.9422 -4.9422 2.0935 2.0935 2.8626 2.8626 2.9883 2.9883 3.1941 3.1941 3.6021 3.6021 4.2393 4.2393 4.5012 4.5012 4.9504 4.9504 5.1112 5.1112 5.3775 5.3775 5.8729 5.8729 6.1580 6.1580 8.5580 8.5580 8.7918 8.7918 8.9092 8.9092 9.4346 9.4346 9.7208 9.7208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2548 0.1308 ( 10127 PWs) bands (ev): -50.0618 -50.0618 -50.0330 -50.0330 -26.8197 -26.8197 -26.7482 -26.7482 -26.2347 -26.2347 -26.1240 -26.1240 -26.0829 -26.0829 -25.9905 -25.9905 -6.7611 -6.7611 -6.0487 -6.0487 -5.0571 -5.0571 -4.8816 -4.8816 2.0709 2.0709 2.9076 2.9076 3.0115 3.0115 3.2665 3.2665 3.5282 3.5282 4.2357 4.2357 4.4220 4.4220 4.8606 4.8606 4.9930 4.9930 5.6267 5.6267 5.8623 5.8623 6.1547 6.1547 8.6294 8.6294 8.7620 8.7620 8.9057 8.9057 9.5266 9.5266 9.7061 9.7061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3822-0.0000 ( 10113 PWs) bands (ev): -50.0522 -50.0522 -50.0419 -50.0419 -26.8096 -26.8096 -26.7749 -26.7749 -26.2395 -26.2395 -26.1362 -26.1362 -26.0695 -26.0695 -25.9914 -25.9914 -6.3570 -6.3570 -6.0832 -6.0832 -4.8705 -4.8705 -4.8516 -4.8516 2.0134 2.0134 2.3598 2.3598 2.9991 2.9991 3.0944 3.0944 3.6256 3.6256 3.9514 3.9514 4.3886 4.3886 4.6120 4.6120 5.0724 5.0724 5.3230 5.3230 5.4400 5.4400 5.7464 5.7464 8.6405 8.6405 8.7405 8.7405 9.0120 9.0120 9.3077 9.3077 10.1677 10.1677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3822 0.1308 ( 10106 PWs) bands (ev): -50.0522 -50.0522 -50.0419 -50.0419 -26.8096 -26.8096 -26.7749 -26.7749 -26.2395 -26.2395 -26.1362 -26.1362 -26.0695 -26.0695 -25.9914 -25.9914 -6.3558 -6.3558 -6.0836 -6.0836 -4.8946 -4.8946 -4.8288 -4.8288 1.9986 1.9986 2.3431 2.3431 3.1195 3.1195 3.2337 3.2337 3.5689 3.5689 3.8793 3.8793 4.3091 4.3091 4.5187 4.5187 4.8625 4.8625 5.0763 5.0763 5.7939 5.7939 5.9438 5.9438 8.5970 8.5970 8.7209 8.7209 9.1266 9.1266 9.4270 9.4270 10.1731 10.1731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 10121 PWs) bands (ev): -50.0587 -50.0587 -50.0337 -50.0337 -26.8109 -26.8109 -26.7516 -26.7516 -26.1844 -26.1844 -26.1717 -26.1717 -26.0659 -26.0659 -26.0340 -26.0340 -6.8727 -6.8727 -6.3234 -6.3234 -4.9279 -4.9279 -4.8460 -4.8460 2.7422 2.7422 2.9367 2.9367 3.0874 3.0874 3.2416 3.2416 3.3548 3.3548 4.0069 4.0069 4.2147 4.2147 4.9785 4.9785 5.7317 5.7317 5.9155 5.9155 6.6880 6.6880 6.9266 6.9266 9.0047 9.0047 9.0969 9.0969 9.2529 9.2529 9.4968 9.4968 9.5662 9.5662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1308 ( 10119 PWs) bands (ev): -50.0587 -50.0587 -50.0337 -50.0337 -26.8109 -26.8109 -26.7516 -26.7516 -26.1844 -26.1844 -26.1717 -26.1717 -26.0659 -26.0659 -26.0340 -26.0340 -6.8719 -6.8719 -6.3234 -6.3234 -4.9551 -4.9551 -4.8195 -4.8195 2.7575 2.7575 2.9530 2.9530 3.1501 3.1501 3.2415 3.2415 3.3621 3.3621 3.7629 3.7629 4.2127 4.2127 5.2408 5.2408 5.6645 5.6645 5.8790 5.8790 6.7421 6.7421 6.8745 6.8745 8.9448 8.9448 9.0728 9.0728 9.1023 9.1023 9.4997 9.4997 9.5490 9.5490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1274-0.0000 ( 10129 PWs) bands (ev): -50.0573 -50.0573 -50.0347 -50.0347 -26.8128 -26.8128 -26.7577 -26.7577 -26.2196 -26.2196 -26.1339 -26.1339 -26.0908 -26.0908 -26.0152 -26.0152 -6.7512 -6.7512 -6.2380 -6.2380 -4.8739 -4.8739 -4.7996 -4.7996 2.5763 2.5763 2.8609 2.8609 3.0676 3.0676 3.2284 3.2284 3.2593 3.2593 3.8191 3.8191 4.1519 4.1519 5.0056 5.0056 5.8016 5.8016 6.1291 6.1291 6.2938 6.2938 6.5610 6.5610 8.7706 8.7706 8.9034 8.9034 9.0290 9.0290 9.3386 9.3386 9.4583 9.4583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1274 0.1308 ( 10115 PWs) bands (ev): -50.0573 -50.0573 -50.0347 -50.0347 -26.8128 -26.8128 -26.7577 -26.7577 -26.2196 -26.2196 -26.1339 -26.1339 -26.0908 -26.0908 -26.0152 -26.0152 -6.7504 -6.7504 -6.2380 -6.2380 -4.8998 -4.8998 -4.7745 -4.7745 2.6059 2.6059 2.8866 2.8866 2.9970 2.9970 3.2336 3.2336 3.3649 3.3649 3.7680 3.7680 3.9740 3.9740 5.2372 5.2372 5.7131 5.7131 6.0810 6.0810 6.3518 6.3518 6.5418 6.5418 8.8042 8.8042 8.8839 8.8839 8.9838 8.9838 9.2928 9.2928 9.4506 9.4506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2548-0.0000 ( 10106 PWs) bands (ev): -50.0534 -50.0534 -50.0378 -50.0378 -26.8157 -26.8157 -26.7740 -26.7740 -26.2418 -26.2418 -26.1473 -26.1473 -26.0759 -26.0759 -26.0009 -26.0009 -6.4441 -6.4441 -6.0560 -6.0560 -4.7446 -4.7446 -4.6928 -4.6928 2.0223 2.0223 2.5046 2.5046 3.0368 3.0368 3.2795 3.2795 3.3714 3.3714 3.6711 3.6711 4.1853 4.1853 4.9355 4.9355 5.3645 5.3645 5.5870 5.5870 5.8977 5.8977 6.1758 6.1758 8.5338 8.5338 8.6514 8.6514 8.7998 8.7998 9.3743 9.3743 9.8513 9.8513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2548 0.1308 ( 10094 PWs) bands (ev): -50.0534 -50.0534 -50.0378 -50.0378 -26.8157 -26.8157 -26.7740 -26.7740 -26.2418 -26.2418 -26.1473 -26.1473 -26.0759 -26.0759 -26.0009 -26.0009 -6.4435 -6.4435 -6.0560 -6.0560 -4.7652 -4.7652 -4.6730 -4.6730 2.0330 2.0330 2.4899 2.4899 3.0649 3.0649 3.3225 3.3225 3.3978 3.3978 3.6256 3.6256 4.0753 4.0753 5.0588 5.0588 5.2250 5.2250 5.5559 5.5559 5.9873 5.9873 6.1804 6.1804 8.5135 8.5135 8.7392 8.7392 8.7824 8.7824 9.3977 9.3977 9.8269 9.8269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3822-0.0000 ( 10082 PWs) bands (ev): -50.0480 -50.0480 -50.0425 -50.0425 -26.8144 -26.8144 -26.7918 -26.7918 -26.2447 -26.2447 -26.1777 -26.1777 -26.0479 -26.0479 -25.9998 -25.9998 -6.1154 -6.1154 -5.9651 -5.9651 -4.6273 -4.6273 -4.6087 -4.6087 1.7282 1.7282 1.9131 1.9131 3.1929 3.1929 3.3900 3.3900 3.6306 3.6306 3.8060 3.8060 4.0051 4.0051 4.3213 4.3213 5.0955 5.0955 5.3438 5.3438 5.5143 5.5143 5.7372 5.7372 8.4445 8.4445 8.5499 8.5499 9.1614 9.1614 9.3792 9.3792 10.1860 10.1860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3822 0.1308 ( 10103 PWs) bands (ev): -50.0480 -50.0480 -50.0425 -50.0425 -26.8144 -26.8144 -26.7918 -26.7918 -26.2447 -26.2447 -26.1777 -26.1777 -26.0479 -26.0479 -25.9998 -25.9998 -6.1151 -6.1151 -5.9651 -5.9651 -4.6357 -4.6357 -4.6010 -4.6010 1.7317 1.7317 1.9113 1.9113 3.2257 3.2257 3.3956 3.3956 3.6784 3.6784 3.8001 3.8001 3.9706 3.9706 4.3069 4.3069 4.9706 4.9706 5.1878 5.1878 5.6751 5.6751 5.7843 5.7843 8.4753 8.4753 8.6098 8.6098 9.2035 9.2035 9.4297 9.4297 10.1865 10.1865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 10122 PWs) bands (ev): -50.0454 -50.0454 -50.0454 -50.0454 -26.7863 -26.7863 -26.7863 -26.7863 -26.1761 -26.1761 -26.1761 -26.1761 -26.0585 -26.0585 -26.0585 -26.0585 -6.5465 -6.5465 -6.5465 -6.5465 -4.7646 -4.7646 -4.7646 -4.7646 2.5515 2.5515 2.5515 2.5515 3.1349 3.1349 3.1349 3.1349 3.6372 3.6372 3.6372 3.6372 4.7661 4.7661 4.7661 4.7661 5.6931 5.6931 5.6931 5.6931 6.9422 6.9422 6.9422 6.9422 8.9663 8.9663 8.9663 8.9663 9.2309 9.2309 9.2309 9.2309 9.7426 9.7426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1308 ( 10116 PWs) bands (ev): -50.0454 -50.0454 -50.0454 -50.0454 -26.7863 -26.7863 -26.7863 -26.7863 -26.1761 -26.1761 -26.1761 -26.1761 -26.0585 -26.0585 -26.0585 -26.0585 -6.5464 -6.5464 -6.5464 -6.5464 -4.7649 -4.7649 -4.7649 -4.7649 2.5135 2.5135 2.5135 2.5135 3.2260 3.2260 3.2260 3.2260 3.6376 3.6376 3.6376 3.6376 4.6378 4.6378 4.6378 4.6378 5.7827 5.7827 5.7827 5.7827 6.9465 6.9465 6.9465 6.9465 8.8315 8.8315 8.8315 8.8315 9.2236 9.2236 9.2236 9.2236 9.7497 9.7497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1274 0.0000 ( 10110 PWs) bands (ev): -50.0452 -50.0452 -50.0452 -50.0452 -26.7970 -26.7970 -26.7836 -26.7836 -26.2191 -26.2191 -26.1330 -26.1330 -26.0965 -26.0965 -26.0240 -26.0240 -6.4422 -6.4422 -6.4391 -6.4391 -4.7149 -4.7149 -4.7139 -4.7139 2.5213 2.5213 2.5230 2.5230 3.0057 3.0057 3.0300 3.0300 3.4456 3.4456 3.4589 3.4589 4.7635 4.7635 4.8051 4.8051 5.8750 5.8750 5.9176 5.9176 6.4796 6.4796 6.5604 6.5604 8.8141 8.8141 8.8462 8.8462 9.0001 9.0001 9.0102 9.0102 9.6887 9.6968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1274 0.1308 ( 10100 PWs) bands (ev): -50.0452 -50.0452 -50.0452 -50.0452 -26.7970 -26.7970 -26.7836 -26.7836 -26.2191 -26.2191 -26.1330 -26.1330 -26.0965 -26.0965 -26.0240 -26.0240 -6.4421 -6.4421 -6.4389 -6.4389 -4.7152 -4.7152 -4.7141 -4.7141 2.4795 2.4795 2.4902 2.4902 3.1100 3.1100 3.1180 3.1180 3.4222 3.4222 3.4321 3.4321 4.6765 4.6765 4.7122 4.7122 5.9466 5.9466 5.9733 5.9733 6.4939 6.4939 6.5562 6.5562 8.8019 8.8019 8.8342 8.8342 8.9442 8.9442 8.9543 8.9543 9.6575 9.6575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2548 0.0000 ( 10094 PWs) bands (ev): -50.0448 -50.0448 -50.0448 -50.0448 -26.8081 -26.8081 -26.7917 -26.7917 -26.2405 -26.2405 -26.1628 -26.1628 -26.0683 -26.0683 -26.0072 -26.0072 -6.1911 -6.1911 -6.1867 -6.1867 -4.5970 -4.5970 -4.5956 -4.5956 2.0864 2.0864 2.0967 2.0967 2.9568 2.9568 2.9638 2.9638 3.5206 3.5206 3.5302 3.5302 4.6553 4.6553 4.7723 4.7723 5.6172 5.6172 5.6654 5.6654 5.8745 5.8745 5.9255 5.9255 8.4949 8.4949 8.5277 8.5277 9.0667 9.0667 9.0687 9.0687 9.9795 9.9796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2548 0.1308 ( 10082 PWs) bands (ev): -50.0448 -50.0448 -50.0448 -50.0448 -26.8081 -26.8081 -26.7917 -26.7917 -26.2405 -26.2405 -26.1628 -26.1628 -26.0683 -26.0683 -26.0072 -26.0072 -6.1910 -6.1910 -6.1867 -6.1867 -4.5973 -4.5973 -4.5958 -4.5958 2.0864 2.0864 2.1019 2.1019 2.9565 2.9565 2.9643 2.9643 3.5382 3.5382 3.5557 3.5557 4.5880 4.5880 4.7072 4.7072 5.5758 5.5758 5.7274 5.7274 5.9050 5.9050 5.9560 5.9560 8.5291 8.5291 8.5630 8.5630 9.0474 9.0474 9.0476 9.0476 9.9078 9.9079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3822 0.0000 ( 10088 PWs) bands (ev): -50.0445 -50.0445 -50.0445 -50.0445 -26.8117 -26.8117 -26.8045 -26.8045 -26.2345 -26.2345 -26.2056 -26.2056 -26.0322 -26.0322 -26.0105 -26.0105 -5.9715 -5.9715 -5.9694 -5.9694 -4.4961 -4.4961 -4.4954 -4.4954 1.6484 1.6484 1.6529 1.6529 3.0467 3.0467 3.0482 3.0482 3.8359 3.8359 3.8812 3.8812 4.3164 4.3164 4.4375 4.4375 5.0926 5.0926 5.1607 5.1607 5.5708 5.5708 5.5765 5.5765 8.4908 8.4908 8.5035 8.5035 9.2395 9.2395 9.2417 9.2417 10.2605 10.2611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3822 0.1308 ( 10090 PWs) bands (ev): -50.0445 -50.0445 -50.0445 -50.0445 -26.8117 -26.8117 -26.8045 -26.8045 -26.2345 -26.2345 -26.2056 -26.2056 -26.0322 -26.0322 -26.0105 -26.0105 -5.9715 -5.9715 -5.9694 -5.9694 -4.4963 -4.4963 -4.4956 -4.4956 1.6575 1.6575 1.6631 1.6631 3.0270 3.0270 3.0298 3.0298 3.8499 3.8499 3.9080 3.9080 4.2734 4.2734 4.4157 4.4157 5.0989 5.0989 5.2280 5.2280 5.5220 5.5220 5.5668 5.5668 8.5525 8.5525 8.5667 8.5667 9.2336 9.2336 9.2355 9.2355 10.1862 10.1871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1274-0.1308 ( 10134 PWs) bands (ev): -50.0797 -50.0797 -50.0209 -50.0209 -26.8310 -26.8310 -26.6887 -26.6887 -26.2119 -26.2119 -26.1463 -26.1463 -26.0509 -26.0509 -25.9644 -25.9644 -7.4943 -7.4943 -6.1780 -6.1780 -5.5378 -5.5378 -5.2132 -5.2132 1.9901 1.9901 2.8657 2.8657 2.9749 2.9749 3.4639 3.4639 4.3287 4.3287 4.4409 4.4409 5.0029 5.0029 5.5792 5.5792 5.9593 5.9593 6.3945 6.3945 6.8071 6.8071 7.0413 7.0413 8.0244 8.0244 8.8435 8.8435 9.2884 9.2884 9.5411 9.5411 9.5742 9.5742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2548-0.1308 ( 10123 PWs) bands (ev): -50.0703 -50.0703 -50.0296 -50.0296 -26.8196 -26.8196 -26.7230 -26.7230 -26.1963 -26.1963 -26.1506 -26.1506 -26.0458 -26.0458 -25.9851 -25.9851 -7.1295 -7.1295 -6.1639 -6.1639 -5.3527 -5.3527 -5.1220 -5.1220 2.0285 2.0285 2.9033 2.9033 3.0158 3.0158 3.1398 3.1398 3.8923 3.8923 4.0105 4.0105 4.3950 4.3950 4.8461 4.8461 5.5268 5.5268 5.9405 5.9405 6.8477 6.8477 6.9853 6.9853 8.7462 8.7462 8.8449 8.8449 8.9887 8.9887 9.2848 9.2848 9.6013 9.6013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3822-0.1308 ( 10124 PWs) bands (ev): -50.0569 -50.0569 -50.0424 -50.0424 -26.7973 -26.7973 -26.7633 -26.7633 -26.1777 -26.1777 -26.1613 -26.1613 -26.0323 -26.0323 -26.0104 -26.0104 -6.6741 -6.6741 -6.3127 -6.3127 -5.1598 -5.1598 -5.0759 -5.0759 2.4212 2.4212 2.8060 2.8060 2.8657 2.8657 3.1603 3.1603 3.4110 3.4110 3.4581 3.4581 3.8371 3.8371 4.0507 4.0507 5.5523 5.5523 5.7297 5.7297 6.9273 6.9273 6.9761 6.9761 8.7338 8.7338 8.8071 8.8071 9.2945 9.2945 9.5443 9.5443 9.7338 9.7338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.1274-0.1308 ( 10130 PWs) bands (ev): -50.0767 -50.0767 -50.0224 -50.0224 -26.8294 -26.8294 -26.6980 -26.6980 -26.2139 -26.2139 -26.1450 -26.1450 -26.0569 -26.0569 -25.9737 -25.9737 -7.3865 -7.3865 -6.1580 -6.1580 -5.4550 -5.4550 -5.1480 -5.1480 2.1169 2.1169 2.8278 2.8278 3.0715 3.0715 3.3588 3.3588 4.2182 4.2182 4.6273 4.6273 5.1140 5.1140 5.5781 5.5781 5.8594 5.8594 6.0998 6.0998 6.1942 6.1942 6.4543 6.4543 8.2569 8.2569 8.9043 8.9043 9.3900 9.3900 9.5402 9.5402 9.5843 9.5843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2548-0.1308 ( 10129 PWs) bands (ev): -50.0680 -50.0680 -50.0304 -50.0304 -26.8199 -26.8199 -26.7295 -26.7295 -26.2136 -26.2136 -26.1353 -26.1353 -26.0603 -26.0603 -25.9853 -25.9853 -7.0266 -7.0266 -6.1196 -6.1196 -5.2783 -5.2783 -5.0572 -5.0572 2.0629 2.0629 2.8182 2.8182 3.1062 3.1062 3.2597 3.2597 3.4942 3.4942 4.2707 4.2707 4.5022 4.5022 5.0855 5.0855 5.5661 5.5661 5.8348 5.8348 6.0928 6.0928 6.3469 6.3469 8.6169 8.6169 8.9474 8.9474 8.9954 8.9954 9.4874 9.4874 9.5640 9.5640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3822-0.1308 ( 10115 PWs) bands (ev): -50.0556 -50.0556 -50.0422 -50.0422 -26.8014 -26.8014 -26.7654 -26.7654 -26.2110 -26.2110 -26.1327 -26.1327 -26.0585 -26.0585 -25.9964 -25.9964 -6.5823 -6.5823 -6.2410 -6.2410 -5.0914 -5.0914 -5.0105 -5.0105 2.3184 2.3184 2.7794 2.7794 2.8737 2.8737 2.9732 2.9732 3.3349 3.3349 3.6795 3.6795 4.0802 4.0802 4.3918 4.3918 5.5231 5.5231 5.7259 5.7259 6.1314 6.1314 6.3266 6.3266 8.7639 8.7639 8.8316 8.8316 9.1785 9.1785 9.4617 9.4617 9.9606 9.9606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1274-0.1308 ( 10128 PWs) bands (ev): -50.0686 -50.0686 -50.0270 -50.0270 -26.8242 -26.8242 -26.7237 -26.7237 -26.2180 -26.2180 -26.1398 -26.1398 -26.0732 -26.0732 -25.9948 -25.9948 -7.1036 -7.1036 -6.1530 -6.1530 -5.2117 -5.2117 -4.9738 -4.9738 2.4336 2.4336 2.8444 2.8444 3.1317 3.1317 3.3924 3.3924 3.9892 3.9892 4.1942 4.1942 4.4212 4.4212 5.1741 5.1741 5.6601 5.6601 5.9847 5.9847 6.1272 6.1272 6.3990 6.3990 8.6764 8.6764 8.9723 8.9723 9.2886 9.2886 9.3403 9.3403 9.5773 9.5773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2548-0.1308 ( 10127 PWs) bands (ev): -50.0618 -50.0618 -50.0330 -50.0330 -26.8197 -26.8197 -26.7482 -26.7482 -26.2347 -26.2347 -26.1240 -26.1240 -26.0829 -26.0829 -25.9905 -25.9905 -6.7611 -6.7611 -6.0487 -6.0487 -5.0571 -5.0571 -4.8816 -4.8816 2.0709 2.0709 2.9076 2.9076 3.0115 3.0115 3.2665 3.2665 3.5282 3.5282 4.2357 4.2357 4.4220 4.4220 4.8606 4.8606 4.9930 4.9930 5.6267 5.6267 5.8623 5.8623 6.1547 6.1547 8.6294 8.6294 8.7620 8.7620 8.9057 8.9057 9.5266 9.5266 9.7061 9.7061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.3822-0.1308 ( 10106 PWs) bands (ev): -50.0522 -50.0522 -50.0419 -50.0419 -26.8096 -26.8096 -26.7749 -26.7749 -26.2395 -26.2395 -26.1362 -26.1362 -26.0695 -26.0695 -25.9914 -25.9914 -6.3558 -6.3558 -6.0836 -6.0836 -4.8946 -4.8946 -4.8288 -4.8288 1.9986 1.9986 2.3431 2.3431 3.1195 3.1195 3.2337 3.2337 3.5689 3.5689 3.8793 3.8793 4.3091 4.3091 4.5187 4.5187 4.8625 4.8625 5.0763 5.0763 5.7939 5.7939 5.9438 5.9438 8.5970 8.5970 8.7209 8.7209 9.1266 9.1266 9.4270 9.4270 10.1731 10.1731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.1274-0.1308 ( 10115 PWs) bands (ev): -50.0573 -50.0573 -50.0347 -50.0347 -26.8128 -26.8128 -26.7577 -26.7577 -26.2196 -26.2196 -26.1339 -26.1339 -26.0908 -26.0908 -26.0152 -26.0152 -6.7504 -6.7504 -6.2380 -6.2380 -4.8998 -4.8998 -4.7745 -4.7745 2.6059 2.6059 2.8866 2.8866 2.9970 2.9970 3.2336 3.2336 3.3649 3.3649 3.7680 3.7680 3.9740 3.9740 5.2372 5.2372 5.7131 5.7131 6.0810 6.0810 6.3518 6.3518 6.5418 6.5418 8.8041 8.8041 8.8839 8.8839 8.9838 8.9838 9.2929 9.2929 9.4506 9.4506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2548-0.1308 ( 10094 PWs) bands (ev): -50.0534 -50.0534 -50.0378 -50.0378 -26.8157 -26.8157 -26.7740 -26.7740 -26.2418 -26.2418 -26.1473 -26.1473 -26.0759 -26.0759 -26.0009 -26.0009 -6.4435 -6.4435 -6.0560 -6.0560 -4.7652 -4.7652 -4.6730 -4.6730 2.0330 2.0330 2.4899 2.4899 3.0650 3.0650 3.3225 3.3225 3.3978 3.3978 3.6256 3.6256 4.0753 4.0753 5.0588 5.0588 5.2250 5.2250 5.5559 5.5559 5.9873 5.9873 6.1804 6.1804 8.5135 8.5135 8.7392 8.7392 8.7824 8.7824 9.3977 9.3977 9.8269 9.8269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3822-0.1308 ( 10103 PWs) bands (ev): -50.0480 -50.0480 -50.0425 -50.0425 -26.8144 -26.8144 -26.7918 -26.7918 -26.2447 -26.2447 -26.1777 -26.1777 -26.0479 -26.0479 -25.9998 -25.9998 -6.1151 -6.1151 -5.9651 -5.9651 -4.6357 -4.6357 -4.6010 -4.6010 1.7317 1.7317 1.9113 1.9113 3.2257 3.2257 3.3956 3.3956 3.6784 3.6784 3.8001 3.8001 3.9706 3.9706 4.3069 4.3069 4.9706 4.9706 5.1878 5.1878 5.6751 5.6751 5.7843 5.7843 8.4753 8.4753 8.6098 8.6098 9.2035 9.2035 9.4297 9.4297 10.1865 10.1865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1274-0.1308 ( 10100 PWs) bands (ev): -50.0452 -50.0452 -50.0452 -50.0452 -26.7970 -26.7970 -26.7836 -26.7836 -26.2191 -26.2191 -26.1330 -26.1330 -26.0965 -26.0965 -26.0240 -26.0240 -6.4421 -6.4421 -6.4389 -6.4389 -4.7152 -4.7152 -4.7141 -4.7141 2.4795 2.4795 2.4902 2.4902 3.1100 3.1100 3.1180 3.1180 3.4222 3.4222 3.4321 3.4321 4.6765 4.6765 4.7122 4.7122 5.9466 5.9466 5.9733 5.9733 6.4939 6.4939 6.5562 6.5562 8.8019 8.8019 8.8342 8.8342 8.9442 8.9442 8.9543 8.9543 9.6574 9.6575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2548-0.1308 ( 10082 PWs) bands (ev): -50.0448 -50.0448 -50.0448 -50.0448 -26.8081 -26.8081 -26.7917 -26.7917 -26.2405 -26.2405 -26.1628 -26.1628 -26.0683 -26.0683 -26.0072 -26.0072 -6.1910 -6.1910 -6.1867 -6.1867 -4.5973 -4.5973 -4.5958 -4.5958 2.0864 2.0864 2.1019 2.1019 2.9565 2.9565 2.9643 2.9643 3.5382 3.5382 3.5557 3.5557 4.5880 4.5880 4.7072 4.7072 5.5758 5.5758 5.7274 5.7274 5.9050 5.9050 5.9560 5.9560 8.5291 8.5291 8.5630 8.5630 9.0474 9.0474 9.0476 9.0476 9.9078 9.9079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3822-0.1308 ( 10090 PWs) bands (ev): -50.0445 -50.0445 -50.0445 -50.0445 -26.8117 -26.8117 -26.8045 -26.8045 -26.2345 -26.2345 -26.2056 -26.2056 -26.0322 -26.0322 -26.0105 -26.0105 -5.9715 -5.9715 -5.9694 -5.9694 -4.4963 -4.4963 -4.4956 -4.4956 1.6575 1.6575 1.6631 1.6631 3.0270 3.0270 3.0298 3.0298 3.8499 3.8499 3.9080 3.9080 4.2734 4.2734 4.4157 4.4157 5.0989 5.0989 5.2280 5.2280 5.5220 5.5220 5.5668 5.5668 8.5525 8.5525 8.5667 8.5667 9.2336 9.2336 9.2355 9.2355 10.1863 10.1871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4324 ev ! total energy = -338.95429946 Ry Harris-Foulkes estimate = -338.95429946 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -354.57408691 Ry hartree contribution = 192.72096356 Ry xc contribution = -71.80832883 Ry ewald contribution = -105.29282500 Ry smearing contrib. (-TS) = -0.00002228 Ry convergence has been achieved in 12 iterations Writing output data file TiIN.save init_run : 2.92s CPU 3.07s WALL ( 1 calls) electrons : 144.50s CPU 146.11s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.75s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 127.35s CPU 128.72s WALL ( 12 calls) sum_band : 16.22s CPU 16.40s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.05s WALL ( 13 calls) newd : 0.84s CPU 0.86s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.68s WALL ( 1375 calls) cegterg : 119.29s CPU 120.42s WALL ( 660 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.62s WALL ( 660 calls) addusdens : 0.43s CPU 0.44s WALL ( 12 calls) Called by *egterg: h_psi : 77.34s CPU 78.08s WALL ( 3433 calls) s_psi : 3.86s CPU 3.95s WALL ( 3433 calls) g_psi : 0.23s CPU 0.25s WALL ( 2718 calls) cdiaghg : 22.47s CPU 22.70s WALL ( 3378 calls) cegterg:over : 5.42s CPU 5.46s WALL ( 2718 calls) cegterg:upda : 5.72s CPU 5.79s WALL ( 2718 calls) cegterg:last : 1.78s CPU 1.83s WALL ( 718 calls) cdiaghg:chol : 1.32s CPU 1.36s WALL ( 3378 calls) cdiaghg:inve : 0.86s CPU 0.85s WALL ( 3378 calls) cdiaghg:para : 1.46s CPU 1.40s WALL ( 6756 calls) Called by h_psi: h_psi:vloc : 66.10s CPU 66.75s WALL ( 3433 calls) h_psi:vnl : 10.84s CPU 10.89s WALL ( 3433 calls) add_vuspsi : 5.48s CPU 5.48s WALL ( 3433 calls) General routines calbec : 7.19s CPU 7.20s WALL ( 4093 calls) fft : 0.11s CPU 0.11s WALL ( 387 calls) ffts : 0.02s CPU 0.03s WALL ( 100 calls) fftw : 73.49s CPU 74.26s WALL ( 523088 calls) interpolate : 0.05s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 26.91s CPU 27.22s WALL ( 523575 calls) PWSCF : 2m33.73s CPU 2m38.53s WALL This run was terminated on: 11:20:36 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=