Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 2 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 81 45 14 2571 1064 180 Max 82 46 15 2575 1087 183 Sum 2933 1643 507 92627 38849 6541 bravais-lattice index = 14 lattice parameter (alat) = 10.8066 a.u. unit-cell volume = 952.5864 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 45.0000 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)= 10.806596 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.412087 celldm(5)= -0.412087 celldm(6)= -0.175827 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.175827 0.984421 0.000000 ) a(3) = ( -0.412087 -0.492211 0.766755 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.178609 0.652099 ) b(2) = ( 0.000000 1.015825 0.652099 ) b(3) = ( 0.000000 0.000000 1.304197 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 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 Tl 13.00 204.38330 Tl( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5879133 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.4922106 ) ( 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5879133 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.4922106 ) ( 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2608395), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5216790), wk = 0.0160000 k( 4) = ( 0.0000000 0.2031651 0.1304197), wk = 0.0320000 k( 5) = ( 0.0000000 0.2031651 0.3912592), wk = 0.0320000 k( 6) = ( 0.0000000 0.2031651 0.6520987), wk = 0.0160000 k( 7) = ( 0.0000000 0.4063302 0.2608395), wk = 0.0320000 k( 8) = ( 0.0000000 0.4063302 0.5216790), wk = 0.0320000 k( 9) = ( 0.0000000 0.4063302 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0357218 0.1304197), wk = 0.0320000 k( 11) = ( 0.2000000 0.0357218 0.3912592), wk = 0.0320000 k( 12) = ( 0.2000000 0.0357218 0.6520987), wk = 0.0160000 k( 13) = ( 0.2000000 0.2388869 0.2608395), wk = 0.0320000 k( 14) = ( 0.2000000 0.2388869 0.5216790), wk = 0.0320000 k( 15) = ( 0.2000000 0.2388869 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4420520 0.3912592), wk = 0.0320000 k( 17) = ( 0.2000000 0.4420520 0.6520987), wk = 0.0160000 k( 18) = ( 0.2000000 0.4420520 -0.1304197), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3706083 -0.1304197), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3706083 0.3912592), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3706083 -0.6520987), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1674433 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1674433 0.2608395), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1674433 0.5216790), wk = 0.0320000 k( 25) = ( 0.4000000 0.0714437 0.2608395), wk = 0.0320000 k( 26) = ( 0.4000000 0.0714437 0.5216790), wk = 0.0320000 k( 27) = ( 0.4000000 0.0714437 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2746087 0.3912592), wk = 0.0320000 k( 29) = ( 0.4000000 0.2746087 0.6520987), wk = 0.0160000 k( 30) = ( 0.4000000 0.2746087 -0.1304197), wk = 0.0320000 k( 31) = ( 0.4000000 0.4777738 0.5216790), wk = 0.0320000 k( 32) = ( 0.4000000 0.4777738 1.0433580), wk = 0.0320000 k( 33) = ( 0.4000000 0.4777738 0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.3348865 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.3348865 0.2608395), wk = 0.0320000 k( 36) = ( 0.4000000 -0.3348865 0.5216790), wk = 0.0320000 k( 37) = ( 0.4000000 -0.1317214 0.1304197), wk = 0.0320000 k( 38) = ( 0.4000000 -0.1317214 0.3912592), wk = 0.0320000 k( 39) = ( 0.4000000 -0.1317214 0.6520987), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 92627 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 38849 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 278, 68) NL pseudopotentials 0.32 Mb ( 139, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2572) G-vector shells 0.01 Mb ( 1194) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 278, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.32 Mb ( 152, 2, 68) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 55.99599, renormalised to 56.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 37.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.6 secs total energy = -355.06683901 Ry Harris-Foulkes estimate = -355.82805989 Ry estimated scf accuracy < 1.03320471 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-03, avg # of iterations = 4.0 total cpu time spent up to now is 18.7 secs total energy = -355.26910702 Ry Harris-Foulkes estimate = -355.66118037 Ry estimated scf accuracy < 0.75788807 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 2.6 total cpu time spent up to now is 25.4 secs total energy = -355.44368929 Ry Harris-Foulkes estimate = -355.46408755 Ry estimated scf accuracy < 0.05393974 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-05, avg # of iterations = 4.8 total cpu time spent up to now is 34.3 secs total energy = -354.82019070 Ry Harris-Foulkes estimate = -355.74211381 Ry estimated scf accuracy < 116.66244742 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-05, avg # of iterations = 4.0 total cpu time spent up to now is 42.3 secs total energy = -355.45632098 Ry Harris-Foulkes estimate = -355.45404361 Ry estimated scf accuracy < 0.01106786 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 2.2 total cpu time spent up to now is 47.8 secs total energy = -355.45760899 Ry Harris-Foulkes estimate = -355.45733110 Ry estimated scf accuracy < 0.00525743 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-06, avg # of iterations = 1.0 total cpu time spent up to now is 52.7 secs total energy = -355.45768936 Ry Harris-Foulkes estimate = -355.45767604 Ry estimated scf accuracy < 0.00199255 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-06, avg # of iterations = 1.0 total cpu time spent up to now is 57.7 secs total energy = -355.45769373 Ry Harris-Foulkes estimate = -355.45769717 Ry estimated scf accuracy < 0.00065094 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 2.2 total cpu time spent up to now is 63.1 secs total energy = -355.45769334 Ry Harris-Foulkes estimate = -355.45769571 Ry estimated scf accuracy < 0.00021146 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-07, avg # of iterations = 1.0 total cpu time spent up to now is 68.0 secs total energy = -355.45769405 Ry Harris-Foulkes estimate = -355.45769424 Ry estimated scf accuracy < 0.00003982 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-08, avg # of iterations = 1.0 total cpu time spent up to now is 72.9 secs total energy = -355.45769403 Ry Harris-Foulkes estimate = -355.45769424 Ry estimated scf accuracy < 0.00002260 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 77.9 secs total energy = -355.45769405 Ry Harris-Foulkes estimate = -355.45769408 Ry estimated scf accuracy < 0.00000913 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 82.8 secs total energy = -355.45769394 Ry Harris-Foulkes estimate = -355.45769406 Ry estimated scf accuracy < 0.00000540 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-09, avg # of iterations = 1.7 total cpu time spent up to now is 88.1 secs total energy = -355.45769400 Ry Harris-Foulkes estimate = -355.45769400 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-11, avg # of iterations = 3.9 total cpu time spent up to now is 95.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4887 PWs) bands (ev): -18.3360 -18.3360 -18.2578 -18.2578 -14.0350 -14.0350 -14.0346 -14.0346 -6.5684 -6.5684 -6.5526 -6.5526 -6.5512 -6.5512 -6.5399 -6.5399 -4.5149 -4.5149 -4.4444 -4.4444 -4.4291 -4.4291 -4.3644 -4.3644 -4.3206 -4.3206 -4.2938 -4.2938 -2.8510 -2.8510 -2.4509 -2.4509 -2.3836 -2.3836 -2.3543 -2.3543 -2.1934 -2.1934 -1.2717 -1.2717 -0.0018 -0.0018 0.0297 0.0297 1.8341 1.8341 1.8849 1.8849 2.4280 2.4280 3.0833 3.0833 3.1924 3.1924 4.1954 4.1954 7.9454 7.9454 8.6690 8.6690 8.6987 8.6987 9.4940 9.4940 9.9007 9.9007 10.0047 10.0047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2608 ( 4868 PWs) bands (ev): -18.3281 -18.3281 -18.2644 -18.2644 -14.0372 -14.0372 -14.0347 -14.0347 -6.5691 -6.5691 -6.5525 -6.5525 -6.5444 -6.5444 -6.5389 -6.5389 -4.4996 -4.4996 -4.4446 -4.4446 -4.4164 -4.4164 -4.3642 -4.3642 -4.3178 -4.3178 -4.3027 -4.3027 -2.9270 -2.9270 -2.5378 -2.5378 -2.4076 -2.4076 -2.1588 -2.1588 -2.1117 -2.1117 -1.2252 -1.2252 -0.3010 -0.3010 -0.0699 -0.0699 1.3285 1.3285 1.9364 1.9364 2.8710 2.8710 3.3531 3.3531 3.8540 3.8540 3.8634 3.8634 7.8207 7.8207 7.9172 7.9172 8.4715 8.4715 9.5900 9.5900 9.7863 9.7863 10.1496 10.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5217 ( 4852 PWs) bands (ev): -18.3152 -18.3152 -18.2750 -18.2750 -14.0416 -14.0416 -14.0347 -14.0347 -6.5698 -6.5698 -6.5489 -6.5489 -6.5386 -6.5386 -6.5366 -6.5366 -4.4687 -4.4687 -4.4481 -4.4481 -4.3954 -4.3954 -4.3624 -4.3624 -4.3147 -4.3147 -4.3065 -4.3065 -2.9229 -2.9229 -2.6783 -2.6783 -2.4745 -2.4745 -2.0996 -2.0996 -1.7782 -1.7782 -1.2326 -1.2326 -0.7163 -0.7163 -0.1521 -0.1521 0.8805 0.8805 1.9591 1.9591 3.3845 3.3845 3.7183 3.7183 3.7604 3.7604 4.6396 4.6396 6.8841 6.8841 7.5207 7.5207 7.6470 7.6470 10.0685 10.0686 10.4389 10.4389 10.4976 10.4976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2032 0.1304 ( 4877 PWs) bands (ev): -18.3278 -18.3278 -18.2649 -18.2649 -14.0361 -14.0361 -14.0351 -14.0351 -6.5643 -6.5643 -6.5519 -6.5519 -6.5459 -6.5459 -6.5398 -6.5398 -4.4913 -4.4913 -4.4357 -4.4357 -4.4166 -4.4166 -4.3625 -4.3625 -4.3327 -4.3327 -4.3113 -4.3113 -2.8859 -2.8859 -2.4821 -2.4821 -2.4232 -2.4232 -2.2878 -2.2878 -2.0789 -2.0789 -1.2463 -1.2463 -0.1603 -0.1603 -0.1329 -0.1329 1.2364 1.2364 1.8553 1.8553 2.9119 2.9119 3.2851 3.2851 3.8043 3.8043 4.0432 4.0432 7.9726 7.9726 8.3053 8.3053 8.7768 8.7768 9.2235 9.2235 9.7255 9.7255 10.1522 10.1522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2032 0.3913 ( 4862 PWs) bands (ev): -18.3155 -18.3155 -18.2756 -18.2756 -14.0391 -14.0391 -14.0354 -14.0354 -6.5649 -6.5649 -6.5491 -6.5491 -6.5409 -6.5409 -6.5379 -6.5379 -4.4676 -4.4676 -4.4351 -4.4351 -4.3968 -4.3968 -4.3653 -4.3653 -4.3281 -4.3281 -4.3232 -4.3232 -2.8917 -2.8917 -2.6153 -2.6153 -2.5146 -2.5146 -2.2025 -2.2025 -1.7547 -1.7547 -1.2367 -1.2367 -0.5550 -0.5550 -0.2808 -0.2808 1.1506 1.1506 1.7296 1.7296 3.3177 3.3177 3.5401 3.5401 3.8412 3.8412 4.4088 4.4088 7.4545 7.4545 7.7702 7.7702 8.2404 8.2404 9.6323 9.6323 10.0941 10.0941 10.4034 10.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2032 0.6521 ( 4849 PWs) bands (ev): -18.3078 -18.3078 -18.2821 -18.2821 -14.0413 -14.0413 -14.0355 -14.0355 -6.5651 -6.5651 -6.5475 -6.5475 -6.5385 -6.5385 -6.5363 -6.5363 -4.4477 -4.4477 -4.4389 -4.4389 -4.3843 -4.3843 -4.3677 -4.3677 -4.3291 -4.3291 -4.3202 -4.3202 -2.8417 -2.8417 -2.6941 -2.6941 -2.5605 -2.5605 -2.1615 -2.1615 -1.5697 -1.5697 -1.3286 -1.3286 -0.7372 -0.7372 -0.3203 -0.3203 1.0489 1.0489 1.6297 1.6297 3.5158 3.5158 3.8550 3.8550 3.9968 3.9968 4.5054 4.5054 6.9786 6.9786 7.5388 7.5388 7.8461 7.8461 10.0296 10.0296 10.2164 10.2164 10.7429 10.7429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4063 0.2608 ( 4860 PWs) bands (ev): -18.3075 -18.3075 -18.2836 -18.2836 -14.0375 -14.0375 -14.0365 -14.0365 -6.5548 -6.5548 -6.5477 -6.5477 -6.5436 -6.5436 -6.5395 -6.5395 -4.4347 -4.4347 -4.4119 -4.4119 -4.3905 -4.3905 -4.3670 -4.3670 -4.3615 -4.3615 -4.3541 -4.3541 -2.8342 -2.8342 -2.6602 -2.6602 -2.4199 -2.4199 -2.3541 -2.3541 -1.6446 -1.6446 -1.2837 -1.2837 -0.4914 -0.4914 -0.4265 -0.4265 1.1691 1.1691 1.5423 1.5423 3.3069 3.3069 3.5356 3.5356 4.0667 4.0667 4.4081 4.4081 7.8962 7.8962 7.9730 7.9730 8.8713 8.8713 9.2876 9.2876 10.0318 10.0318 10.2594 10.2594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4063 0.5217 ( 4851 PWs) bands (ev): -18.2959 -18.2959 -18.2944 -18.2944 -14.0385 -14.0385 -14.0369 -14.0369 -6.5553 -6.5553 -6.5473 -6.5473 -6.5419 -6.5419 -6.5379 -6.5379 -4.4231 -4.4231 -4.4082 -4.4082 -4.3826 -4.3826 -4.3772 -4.3772 -4.3602 -4.3602 -4.3521 -4.3521 -2.7727 -2.7727 -2.7072 -2.7072 -2.5164 -2.5164 -2.2912 -2.2912 -1.5004 -1.5004 -1.3714 -1.3714 -0.6074 -0.6074 -0.4723 -0.4723 1.2276 1.2276 1.4110 1.4110 3.4286 3.4286 3.6854 3.6854 4.1978 4.1978 4.4006 4.4006 7.4977 7.4977 7.7913 7.7913 8.8265 8.8265 9.3864 9.3864 10.0632 10.0632 10.4034 10.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4063 0.0000 ( 4862 PWs) bands (ev): -18.3146 -18.3146 -18.2769 -18.2769 -14.0370 -14.0370 -14.0363 -14.0363 -6.5555 -6.5555 -6.5485 -6.5485 -6.5447 -6.5447 -6.5394 -6.5394 -4.4476 -4.4476 -4.4154 -4.4154 -4.3951 -4.3951 -4.3665 -4.3665 -4.3567 -4.3567 -4.3443 -4.3443 -2.8708 -2.8708 -2.4819 -2.4819 -2.4439 -2.4439 -2.3688 -2.3688 -1.8799 -1.8799 -1.2402 -1.2402 -0.3658 -0.3658 -0.3448 -0.3448 0.9623 0.9623 1.7406 1.7406 3.1830 3.1830 3.6279 3.6279 3.9386 3.9386 4.4103 4.4103 7.8353 7.8353 8.0252 8.0252 8.7292 8.7292 9.6337 9.6337 9.7802 9.7802 10.3638 10.3638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0357 0.1304 ( 4877 PWs) bands (ev): -18.3278 -18.3278 -18.2649 -18.2649 -14.0361 -14.0361 -14.0351 -14.0351 -6.5643 -6.5643 -6.5519 -6.5519 -6.5459 -6.5459 -6.5398 -6.5398 -4.4913 -4.4913 -4.4357 -4.4357 -4.4166 -4.4166 -4.3625 -4.3625 -4.3327 -4.3327 -4.3113 -4.3113 -2.8859 -2.8859 -2.4821 -2.4821 -2.4232 -2.4232 -2.2878 -2.2878 -2.0789 -2.0789 -1.2463 -1.2463 -0.1603 -0.1603 -0.1329 -0.1329 1.2364 1.2364 1.8553 1.8553 2.9119 2.9119 3.2851 3.2851 3.8043 3.8043 4.0432 4.0432 7.9726 7.9726 8.3053 8.3053 8.7768 8.7768 9.2235 9.2235 9.7255 9.7255 10.1522 10.1522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0357 0.3913 ( 4862 PWs) bands (ev): -18.3155 -18.3155 -18.2756 -18.2756 -14.0391 -14.0391 -14.0354 -14.0354 -6.5649 -6.5649 -6.5491 -6.5491 -6.5409 -6.5409 -6.5379 -6.5379 -4.4676 -4.4676 -4.4351 -4.4351 -4.3968 -4.3968 -4.3653 -4.3653 -4.3281 -4.3281 -4.3232 -4.3232 -2.8917 -2.8917 -2.6153 -2.6153 -2.5146 -2.5146 -2.2025 -2.2025 -1.7547 -1.7547 -1.2367 -1.2367 -0.5550 -0.5550 -0.2808 -0.2808 1.1506 1.1506 1.7296 1.7296 3.3177 3.3177 3.5401 3.5401 3.8412 3.8412 4.4088 4.4088 7.4545 7.4545 7.7702 7.7702 8.2404 8.2404 9.6323 9.6323 10.0941 10.0941 10.4034 10.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0357 0.6521 ( 4849 PWs) bands (ev): -18.3078 -18.3078 -18.2821 -18.2821 -14.0413 -14.0413 -14.0355 -14.0355 -6.5651 -6.5651 -6.5475 -6.5475 -6.5385 -6.5385 -6.5363 -6.5363 -4.4477 -4.4477 -4.4389 -4.4389 -4.3843 -4.3843 -4.3677 -4.3677 -4.3291 -4.3291 -4.3202 -4.3202 -2.8417 -2.8417 -2.6941 -2.6941 -2.5605 -2.5605 -2.1615 -2.1615 -1.5697 -1.5697 -1.3286 -1.3286 -0.7372 -0.7372 -0.3203 -0.3203 1.0489 1.0489 1.6297 1.6297 3.5158 3.5158 3.8550 3.8550 3.9968 3.9968 4.5054 4.5054 6.9786 6.9786 7.5388 7.5388 7.8461 7.8461 10.0296 10.0296 10.2164 10.2164 10.7428 10.7429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2389 0.2608 ( 4862 PWs) bands (ev): -18.3146 -18.3146 -18.2769 -18.2769 -14.0370 -14.0370 -14.0363 -14.0363 -6.5555 -6.5555 -6.5485 -6.5485 -6.5447 -6.5447 -6.5394 -6.5394 -4.4476 -4.4476 -4.4154 -4.4154 -4.3951 -4.3951 -4.3665 -4.3665 -4.3567 -4.3567 -4.3443 -4.3443 -2.8708 -2.8708 -2.4819 -2.4819 -2.4439 -2.4439 -2.3688 -2.3688 -1.8799 -1.8799 -1.2402 -1.2402 -0.3658 -0.3658 -0.3448 -0.3448 0.9623 0.9623 1.7406 1.7406 3.1830 3.1830 3.6279 3.6279 3.9386 3.9386 4.4103 4.4103 7.8353 7.8353 8.0252 8.0252 8.7292 8.7292 9.6337 9.6337 9.7802 9.7802 10.3638 10.3638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2389 0.5217 ( 4869 PWs) bands (ev): -18.3026 -18.3026 -18.2876 -18.2876 -14.0393 -14.0393 -14.0372 -14.0372 -6.5545 -6.5545 -6.5465 -6.5465 -6.5429 -6.5429 -6.5400 -6.5400 -4.4270 -4.4270 -4.4152 -4.4152 -4.3794 -4.3794 -4.3736 -4.3736 -4.3594 -4.3594 -4.3467 -4.3467 -2.8049 -2.8049 -2.6204 -2.6204 -2.4996 -2.4996 -2.3564 -2.3564 -1.5739 -1.5739 -1.3451 -1.3451 -0.6313 -0.6313 -0.4919 -0.4919 1.3127 1.3127 1.6690 1.6690 3.4917 3.4917 3.5849 3.5849 3.9889 3.9889 4.4228 4.4228 7.3006 7.3006 7.4594 7.4594 8.3808 8.3808 9.4147 9.4147 10.4260 10.4260 10.5873 10.5873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2389 0.0000 ( 4851 PWs) bands (ev): -18.3219 -18.3219 -18.2703 -18.2703 -14.0361 -14.0361 -14.0356 -14.0356 -6.5557 -6.5557 -6.5526 -6.5526 -6.5419 -6.5419 -6.5409 -6.5409 -4.4580 -4.4580 -4.4136 -4.4136 -4.4117 -4.4117 -4.3637 -4.3637 -4.3565 -4.3565 -4.3326 -4.3326 -2.8577 -2.8577 -2.4062 -2.4062 -2.3782 -2.3782 -2.3291 -2.3291 -2.1539 -2.1539 -1.2707 -1.2707 -0.1303 -0.1303 -0.0937 -0.0937 0.5091 0.5091 1.7980 1.7980 3.3377 3.3377 3.4385 3.4385 4.0517 4.0517 4.1942 4.1942 8.1474 8.1474 8.6116 8.6116 9.0001 9.0001 9.1909 9.1909 9.6797 9.6797 9.9098 9.9098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4421 0.3913 ( 4851 PWs) bands (ev): -18.2959 -18.2959 -18.2944 -18.2944 -14.0385 -14.0385 -14.0369 -14.0369 -6.5553 -6.5553 -6.5473 -6.5473 -6.5419 -6.5419 -6.5379 -6.5379 -4.4231 -4.4231 -4.4082 -4.4082 -4.3826 -4.3826 -4.3772 -4.3772 -4.3602 -4.3602 -4.3521 -4.3521 -2.7727 -2.7727 -2.7072 -2.7072 -2.5164 -2.5164 -2.2912 -2.2912 -1.5003 -1.5003 -1.3714 -1.3714 -0.6073 -0.6073 -0.4723 -0.4723 1.2276 1.2276 1.4110 1.4110 3.4286 3.4286 3.6854 3.6854 4.1978 4.1978 4.4006 4.4006 7.4977 7.4977 7.7913 7.7913 8.8265 8.8265 9.3864 9.3864 10.0632 10.0632 10.4034 10.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4421 0.6521 ( 4869 PWs) bands (ev): -18.3026 -18.3026 -18.2876 -18.2876 -14.0393 -14.0393 -14.0372 -14.0372 -6.5545 -6.5545 -6.5465 -6.5465 -6.5429 -6.5429 -6.5400 -6.5400 -4.4271 -4.4271 -4.4152 -4.4152 -4.3794 -4.3794 -4.3736 -4.3736 -4.3594 -4.3594 -4.3467 -4.3467 -2.8049 -2.8049 -2.6204 -2.6204 -2.4996 -2.4996 -2.3564 -2.3564 -1.5739 -1.5739 -1.3451 -1.3451 -0.6313 -0.6313 -0.4919 -0.4919 1.3127 1.3127 1.6690 1.6690 3.4917 3.4917 3.5849 3.5849 3.9889 3.9889 4.4228 4.4228 7.3006 7.3006 7.4594 7.4594 8.3808 8.3808 9.4147 9.4147 10.4260 10.4260 10.5873 10.5873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4421-0.1304 ( 4854 PWs) bands (ev): -18.3055 -18.3055 -18.2851 -18.2851 -14.0374 -14.0374 -14.0368 -14.0368 -6.5566 -6.5566 -6.5501 -6.5501 -6.5406 -6.5406 -6.5338 -6.5338 -4.4245 -4.4245 -4.4032 -4.4032 -4.3933 -4.3933 -4.3747 -4.3747 -4.3684 -4.3684 -4.3398 -4.3398 -2.8729 -2.8729 -2.5191 -2.5191 -2.4894 -2.4894 -2.2315 -2.2315 -1.8422 -1.8422 -1.2578 -1.2578 -0.4794 -0.4794 -0.2774 -0.2774 0.4531 0.4531 1.6154 1.6154 3.5114 3.5114 3.7537 3.7537 4.0897 4.0897 4.6975 4.6975 7.8620 7.8620 8.3365 8.3365 9.0301 9.0301 9.3607 9.3607 9.6051 9.6051 10.1153 10.1153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3706-0.1304 ( 4862 PWs) bands (ev): -18.3155 -18.3155 -18.2756 -18.2756 -14.0391 -14.0391 -14.0354 -14.0354 -6.5649 -6.5649 -6.5491 -6.5491 -6.5409 -6.5409 -6.5379 -6.5379 -4.4676 -4.4676 -4.4351 -4.4351 -4.3968 -4.3968 -4.3653 -4.3653 -4.3281 -4.3281 -4.3232 -4.3232 -2.8917 -2.8917 -2.6153 -2.6153 -2.5146 -2.5146 -2.2025 -2.2025 -1.7547 -1.7547 -1.2367 -1.2367 -0.5550 -0.5550 -0.2808 -0.2808 1.1506 1.1506 1.7296 1.7296 3.3177 3.3177 3.5401 3.5401 3.8412 3.8412 4.4088 4.4088 7.4545 7.4545 7.7702 7.7702 8.2404 8.2404 9.6323 9.6323 10.0941 10.0941 10.4034 10.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3706 0.3913 ( 4851 PWs) bands (ev): -18.3041 -18.3041 -18.2861 -18.2861 -14.0388 -14.0388 -14.0363 -14.0363 -6.5649 -6.5649 -6.5491 -6.5491 -6.5375 -6.5375 -6.5338 -6.5338 -4.4528 -4.4528 -4.4285 -4.4285 -4.3804 -4.3804 -4.3675 -4.3675 -4.3411 -4.3411 -4.3246 -4.3246 -2.7941 -2.7941 -2.7413 -2.7413 -2.5920 -2.5920 -2.1533 -2.1533 -1.4083 -1.4083 -1.3995 -1.3995 -0.6265 -0.6265 -0.4030 -0.4030 0.9803 0.9803 1.2988 1.2988 3.5255 3.5255 3.7563 3.7563 4.2953 4.2953 4.4140 4.4140 7.4500 7.4500 8.2576 8.2576 8.8745 8.8745 9.1982 9.1982 9.5081 9.5081 10.1504 10.1504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3706-0.6521 ( 4860 PWs) bands (ev): -18.2970 -18.2970 -18.2925 -18.2925 -14.0391 -14.0391 -14.0367 -14.0367 -6.5646 -6.5646 -6.5501 -6.5501 -6.5369 -6.5369 -6.5298 -6.5298 -4.4427 -4.4427 -4.4290 -4.4290 -4.3734 -4.3734 -4.3672 -4.3672 -4.3464 -4.3464 -4.3210 -4.3210 -2.8665 -2.8665 -2.6181 -2.6181 -2.5793 -2.5793 -2.1337 -2.1337 -1.6022 -1.6022 -1.2793 -1.2793 -0.6518 -0.6518 -0.3781 -0.3781 0.5716 0.5716 1.3697 1.3697 3.7205 3.7205 4.0363 4.0363 4.0621 4.0621 4.7221 4.7221 7.3678 7.3678 8.1084 8.1084 8.8463 8.8463 9.5551 9.5551 9.8876 9.8876 10.1960 10.1960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1674 0.0000 ( 4868 PWs) bands (ev): -18.3281 -18.3281 -18.2644 -18.2644 -14.0372 -14.0372 -14.0347 -14.0347 -6.5691 -6.5691 -6.5525 -6.5525 -6.5444 -6.5444 -6.5389 -6.5389 -4.4996 -4.4996 -4.4446 -4.4446 -4.4164 -4.4164 -4.3642 -4.3642 -4.3178 -4.3178 -4.3027 -4.3027 -2.9270 -2.9270 -2.5378 -2.5378 -2.4076 -2.4076 -2.1588 -2.1588 -2.1117 -2.1117 -1.2252 -1.2252 -0.3009 -0.3009 -0.0699 -0.0699 1.3285 1.3285 1.9364 1.9364 2.8710 2.8710 3.3531 3.3531 3.8540 3.8540 3.8634 3.8634 7.8207 7.8207 7.9172 7.9172 8.4715 8.4715 9.5900 9.5900 9.7863 9.7863 10.1496 10.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1674 0.2608 ( 4843 PWs) bands (ev): -18.3206 -18.3206 -18.2709 -18.2709 -14.0382 -14.0382 -14.0351 -14.0351 -6.5695 -6.5695 -6.5508 -6.5508 -6.5402 -6.5402 -6.5378 -6.5378 -4.4861 -4.4861 -4.4429 -4.4429 -4.4027 -4.4027 -4.3654 -4.3654 -4.3210 -4.3210 -4.3074 -4.3074 -2.8908 -2.8908 -2.6323 -2.6323 -2.5578 -2.5578 -2.1351 -2.1351 -1.7965 -1.7965 -1.2211 -1.2211 -0.3921 -0.3921 -0.2838 -0.2838 1.2455 1.2455 1.6324 1.6324 3.2006 3.2006 3.3699 3.3699 3.9766 3.9766 4.2245 4.2245 7.5764 7.5764 8.1993 8.1993 8.6792 8.6792 8.9632 8.9632 9.4222 9.4222 10.6696 10.6696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1674 0.5217 ( 4852 PWs) bands (ev): -18.3085 -18.3085 -18.2814 -18.2814 -14.0405 -14.0405 -14.0356 -14.0356 -6.5695 -6.5695 -6.5494 -6.5494 -6.5369 -6.5369 -6.5327 -6.5327 -4.4623 -4.4623 -4.4420 -4.4420 -4.3814 -4.3814 -4.3647 -4.3647 -4.3227 -4.3227 -4.3118 -4.3118 -2.8044 -2.8044 -2.7761 -2.7761 -2.5948 -2.5948 -2.0960 -2.0960 -1.4761 -1.4761 -1.3374 -1.3374 -0.7030 -0.7030 -0.3171 -0.3171 1.0924 1.0924 1.1653 1.1653 3.7111 3.7111 3.8511 3.8511 4.1600 4.1600 4.4122 4.4122 7.0944 7.0944 7.8997 7.8997 8.2013 8.2013 9.7389 9.7389 10.0091 10.0091 10.3418 10.3418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0714 0.2608 ( 4860 PWs) bands (ev): -18.3075 -18.3075 -18.2836 -18.2836 -14.0375 -14.0375 -14.0365 -14.0365 -6.5548 -6.5548 -6.5477 -6.5477 -6.5436 -6.5436 -6.5395 -6.5395 -4.4347 -4.4347 -4.4119 -4.4119 -4.3905 -4.3905 -4.3670 -4.3670 -4.3615 -4.3615 -4.3541 -4.3541 -2.8342 -2.8342 -2.6602 -2.6602 -2.4199 -2.4199 -2.3541 -2.3541 -1.6446 -1.6446 -1.2837 -1.2837 -0.4914 -0.4914 -0.4265 -0.4265 1.1691 1.1691 1.5423 1.5423 3.3069 3.3069 3.5356 3.5356 4.0667 4.0667 4.4081 4.4081 7.8962 7.8962 7.9730 7.9730 8.8713 8.8713 9.2876 9.2876 10.0318 10.0318 10.2594 10.2594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0714 0.5217 ( 4851 PWs) bands (ev): -18.2959 -18.2959 -18.2944 -18.2944 -14.0385 -14.0385 -14.0369 -14.0369 -6.5553 -6.5553 -6.5473 -6.5473 -6.5419 -6.5419 -6.5379 -6.5379 -4.4231 -4.4231 -4.4082 -4.4082 -4.3826 -4.3826 -4.3772 -4.3772 -4.3602 -4.3602 -4.3521 -4.3521 -2.7727 -2.7727 -2.7072 -2.7072 -2.5164 -2.5164 -2.2912 -2.2912 -1.5004 -1.5004 -1.3714 -1.3714 -0.6074 -0.6074 -0.4723 -0.4723 1.2276 1.2276 1.4110 1.4110 3.4286 3.4286 3.6854 3.6854 4.1978 4.1978 4.4006 4.4006 7.4977 7.4977 7.7913 7.7913 8.8265 8.8265 9.3864 9.3864 10.0632 10.0632 10.4034 10.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0714 0.0000 ( 4862 PWs) bands (ev): -18.3146 -18.3146 -18.2769 -18.2769 -14.0370 -14.0370 -14.0363 -14.0363 -6.5555 -6.5555 -6.5485 -6.5485 -6.5447 -6.5447 -6.5394 -6.5394 -4.4476 -4.4476 -4.4154 -4.4154 -4.3951 -4.3951 -4.3665 -4.3665 -4.3567 -4.3567 -4.3443 -4.3443 -2.8708 -2.8708 -2.4819 -2.4819 -2.4439 -2.4439 -2.3688 -2.3688 -1.8799 -1.8799 -1.2402 -1.2402 -0.3658 -0.3658 -0.3448 -0.3448 0.9623 0.9623 1.7406 1.7406 3.1830 3.1830 3.6279 3.6279 3.9386 3.9386 4.4103 4.4103 7.8353 7.8353 8.0252 8.0252 8.7292 8.7292 9.6337 9.6337 9.7802 9.7802 10.3637 10.3638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2746 0.3913 ( 4851 PWs) bands (ev): -18.2959 -18.2959 -18.2944 -18.2944 -14.0385 -14.0385 -14.0369 -14.0369 -6.5553 -6.5553 -6.5473 -6.5473 -6.5419 -6.5419 -6.5379 -6.5379 -4.4231 -4.4231 -4.4082 -4.4082 -4.3826 -4.3826 -4.3772 -4.3772 -4.3602 -4.3602 -4.3521 -4.3521 -2.7727 -2.7727 -2.7072 -2.7072 -2.5164 -2.5164 -2.2912 -2.2912 -1.5003 -1.5003 -1.3714 -1.3714 -0.6073 -0.6073 -0.4723 -0.4723 1.2276 1.2276 1.4110 1.4110 3.4286 3.4286 3.6854 3.6854 4.1978 4.1978 4.4006 4.4006 7.4977 7.4977 7.7913 7.7913 8.8265 8.8265 9.3864 9.3864 10.0632 10.0632 10.4034 10.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2746 0.6521 ( 4869 PWs) bands (ev): -18.3026 -18.3026 -18.2876 -18.2876 -14.0393 -14.0393 -14.0372 -14.0372 -6.5545 -6.5545 -6.5465 -6.5465 -6.5429 -6.5429 -6.5400 -6.5400 -4.4271 -4.4271 -4.4152 -4.4152 -4.3794 -4.3794 -4.3736 -4.3736 -4.3594 -4.3594 -4.3467 -4.3467 -2.8049 -2.8049 -2.6204 -2.6204 -2.4996 -2.4996 -2.3564 -2.3564 -1.5739 -1.5739 -1.3451 -1.3451 -0.6313 -0.6313 -0.4919 -0.4919 1.3127 1.3127 1.6690 1.6690 3.4917 3.4917 3.5849 3.5849 3.9889 3.9889 4.4228 4.4228 7.3006 7.3006 7.4594 7.4594 8.3808 8.3808 9.4147 9.4147 10.4260 10.4260 10.5873 10.5873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2746-0.1304 ( 4854 PWs) bands (ev): -18.3055 -18.3055 -18.2851 -18.2851 -14.0374 -14.0374 -14.0368 -14.0368 -6.5566 -6.5566 -6.5501 -6.5501 -6.5406 -6.5406 -6.5338 -6.5338 -4.4245 -4.4245 -4.4032 -4.4032 -4.3933 -4.3933 -4.3747 -4.3747 -4.3684 -4.3684 -4.3398 -4.3398 -2.8729 -2.8729 -2.5191 -2.5191 -2.4894 -2.4894 -2.2315 -2.2315 -1.8422 -1.8422 -1.2578 -1.2578 -0.4794 -0.4794 -0.2774 -0.2774 0.4531 0.4531 1.6154 1.6154 3.5114 3.5114 3.7537 3.7537 4.0897 4.0897 4.6975 4.6975 7.8620 7.8620 8.3365 8.3365 9.0301 9.0301 9.3607 9.3607 9.6051 9.6051 10.1153 10.1153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4778 0.5217 ( 4849 PWs) bands (ev): -18.3078 -18.3078 -18.2821 -18.2821 -14.0413 -14.0413 -14.0355 -14.0355 -6.5651 -6.5651 -6.5475 -6.5475 -6.5385 -6.5385 -6.5363 -6.5363 -4.4477 -4.4477 -4.4389 -4.4389 -4.3843 -4.3843 -4.3677 -4.3677 -4.3291 -4.3291 -4.3202 -4.3202 -2.8417 -2.8417 -2.6941 -2.6941 -2.5605 -2.5605 -2.1615 -2.1615 -1.5697 -1.5697 -1.3286 -1.3286 -0.7372 -0.7372 -0.3203 -0.3203 1.0489 1.0489 1.6297 1.6297 3.5158 3.5158 3.8550 3.8550 3.9968 3.9968 4.5054 4.5054 6.9786 6.9786 7.5388 7.5388 7.8461 7.8461 10.0296 10.0296 10.2164 10.2164 10.7429 10.7429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4778 1.0434 ( 4860 PWs) bands (ev): -18.2970 -18.2970 -18.2925 -18.2925 -14.0391 -14.0391 -14.0367 -14.0367 -6.5646 -6.5646 -6.5501 -6.5501 -6.5369 -6.5369 -6.5298 -6.5298 -4.4427 -4.4427 -4.4290 -4.4290 -4.3734 -4.3734 -4.3672 -4.3672 -4.3464 -4.3464 -4.3210 -4.3210 -2.8665 -2.8665 -2.6181 -2.6181 -2.5793 -2.5793 -2.1337 -2.1337 -1.6022 -1.6022 -1.2793 -1.2793 -0.6518 -0.6518 -0.3781 -0.3781 0.5716 0.5716 1.3697 1.3697 3.7205 3.7205 4.0363 4.0363 4.0621 4.0621 4.7221 4.7221 7.3678 7.3678 8.1084 8.1084 8.8463 8.8463 9.5551 9.5551 9.8876 9.8876 10.1960 10.1960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4778 0.0000 ( 4847 PWs) bands (ev): -18.2989 -18.2989 -18.2903 -18.2903 -14.0380 -14.0380 -14.0374 -14.0374 -6.5640 -6.5640 -6.5524 -6.5524 -6.5360 -6.5360 -6.5260 -6.5260 -4.4362 -4.4362 -4.4306 -4.4306 -4.3704 -4.3704 -4.3641 -4.3641 -4.3622 -4.3622 -4.3119 -4.3119 -2.9456 -2.9456 -2.4583 -2.4583 -2.4294 -2.4294 -2.1241 -2.1241 -1.8986 -1.8986 -1.2692 -1.2692 -0.3009 -0.3009 -0.2863 -0.2863 -0.2490 -0.2490 1.5996 1.5996 3.7398 3.7398 3.7859 3.7859 4.1922 4.1922 5.1689 5.1689 7.7023 7.7023 8.2909 8.2909 9.1935 9.1935 9.5584 9.5584 9.6007 9.6007 9.9626 9.9626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3349-0.0000 ( 4852 PWs) bands (ev): -18.3152 -18.3152 -18.2750 -18.2750 -14.0416 -14.0416 -14.0347 -14.0347 -6.5698 -6.5698 -6.5489 -6.5489 -6.5386 -6.5386 -6.5366 -6.5366 -4.4687 -4.4687 -4.4481 -4.4481 -4.3954 -4.3954 -4.3624 -4.3624 -4.3147 -4.3147 -4.3065 -4.3065 -2.9229 -2.9229 -2.6783 -2.6783 -2.4745 -2.4745 -2.0996 -2.0996 -1.7782 -1.7782 -1.2326 -1.2326 -0.7163 -0.7163 -0.1521 -0.1521 0.8805 0.8805 1.9591 1.9591 3.3845 3.3845 3.7183 3.7183 3.7604 3.7604 4.6396 4.6396 6.8841 6.8841 7.5207 7.5207 7.6470 7.6470 10.0686 10.0686 10.4389 10.4389 10.4979 10.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3349 0.2608 ( 4852 PWs) bands (ev): -18.3085 -18.3085 -18.2814 -18.2814 -14.0404 -14.0404 -14.0356 -14.0356 -6.5695 -6.5695 -6.5494 -6.5494 -6.5369 -6.5369 -6.5327 -6.5327 -4.4623 -4.4623 -4.4420 -4.4420 -4.3814 -4.3814 -4.3647 -4.3647 -4.3227 -4.3227 -4.3118 -4.3118 -2.8044 -2.8044 -2.7761 -2.7761 -2.5948 -2.5948 -2.0960 -2.0960 -1.4761 -1.4761 -1.3374 -1.3374 -0.7030 -0.7030 -0.3171 -0.3171 1.0924 1.0924 1.1653 1.1653 3.7111 3.7111 3.8511 3.8511 4.1600 4.1600 4.4122 4.4122 7.0944 7.0944 7.8997 7.8997 8.2013 8.2013 9.7389 9.7389 10.0091 10.0091 10.3418 10.3418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3349 0.5217 ( 4852 PWs) bands (ev): -18.2974 -18.2974 -18.2916 -18.2916 -14.0386 -14.0386 -14.0373 -14.0373 -6.5684 -6.5684 -6.5514 -6.5514 -6.5353 -6.5353 -6.5259 -6.5259 -4.4508 -4.4508 -4.4373 -4.4373 -4.3675 -4.3675 -4.3610 -4.3610 -4.3481 -4.3481 -4.3035 -4.3035 -2.9207 -2.9207 -2.5684 -2.5684 -2.5435 -2.5435 -2.0886 -2.0886 -1.6463 -1.6463 -1.2690 -1.2690 -0.6405 -0.6405 -0.3293 -0.3293 0.2043 0.2043 1.4239 1.4239 3.7462 3.7462 4.0294 4.0294 4.1152 4.1152 4.9969 4.9969 7.3800 7.3800 8.3210 8.3210 9.1736 9.1736 9.2958 9.2958 9.7720 9.7720 10.0890 10.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1317 0.1304 ( 4862 PWs) bands (ev): -18.3155 -18.3155 -18.2756 -18.2756 -14.0391 -14.0391 -14.0354 -14.0354 -6.5649 -6.5649 -6.5491 -6.5491 -6.5409 -6.5409 -6.5379 -6.5379 -4.4676 -4.4676 -4.4351 -4.4351 -4.3968 -4.3968 -4.3653 -4.3653 -4.3281 -4.3281 -4.3232 -4.3232 -2.8917 -2.8917 -2.6153 -2.6153 -2.5146 -2.5146 -2.2025 -2.2025 -1.7547 -1.7547 -1.2367 -1.2367 -0.5550 -0.5550 -0.2808 -0.2808 1.1506 1.1506 1.7296 1.7296 3.3177 3.3177 3.5401 3.5401 3.8412 3.8412 4.4088 4.4088 7.4545 7.4545 7.7702 7.7702 8.2404 8.2404 9.6323 9.6323 10.0941 10.0942 10.4035 10.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1317 0.3913 ( 4851 PWs) bands (ev): -18.3041 -18.3041 -18.2861 -18.2861 -14.0388 -14.0388 -14.0363 -14.0363 -6.5649 -6.5649 -6.5491 -6.5491 -6.5375 -6.5375 -6.5338 -6.5338 -4.4528 -4.4528 -4.4285 -4.4285 -4.3804 -4.3804 -4.3675 -4.3675 -4.3411 -4.3411 -4.3246 -4.3246 -2.7941 -2.7941 -2.7413 -2.7413 -2.5920 -2.5920 -2.1533 -2.1533 -1.4083 -1.4083 -1.3995 -1.3995 -0.6265 -0.6265 -0.4030 -0.4030 0.9803 0.9803 1.2988 1.2988 3.5255 3.5255 3.7563 3.7563 4.2953 4.2953 4.4140 4.4140 7.4500 7.4500 8.2576 8.2576 8.8745 8.8745 9.1982 9.1982 9.5081 9.5081 10.1504 10.1504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1317 0.6521 ( 4860 PWs) bands (ev): -18.2970 -18.2970 -18.2925 -18.2925 -14.0391 -14.0391 -14.0367 -14.0367 -6.5646 -6.5646 -6.5501 -6.5501 -6.5369 -6.5369 -6.5298 -6.5298 -4.4427 -4.4427 -4.4290 -4.4290 -4.3734 -4.3734 -4.3672 -4.3672 -4.3464 -4.3464 -4.3210 -4.3210 -2.8665 -2.8665 -2.6181 -2.6181 -2.5793 -2.5793 -2.1337 -2.1337 -1.6022 -1.6022 -1.2793 -1.2793 -0.6518 -0.6518 -0.3781 -0.3781 0.5716 0.5716 1.3697 1.3697 3.7205 3.7205 4.0363 4.0363 4.0621 4.0621 4.7221 4.7221 7.3678 7.3678 8.1084 8.1084 8.8463 8.8463 9.5551 9.5552 9.8876 9.8876 10.1961 10.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2180 ev ! total energy = -355.45769401 Ry Harris-Foulkes estimate = -355.45769401 Ry estimated scf accuracy < 3.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -114.12188874 Ry hartree contribution = 89.18118363 Ry xc contribution = -98.48876890 Ry ewald contribution = -232.02822000 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file TlN3.save init_run : 2.41s CPU 2.53s WALL ( 1 calls) electrons : 89.76s CPU 91.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.17s CPU 2.22s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 74.87s CPU 75.97s WALL ( 15 calls) sum_band : 13.87s CPU 14.03s WALL ( 15 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.08s WALL ( 16 calls) newd : 0.84s CPU 0.86s WALL ( 16 calls) mix_rho : 0.06s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.24s WALL ( 1209 calls) cegterg : 72.34s CPU 73.18s WALL ( 585 calls) Called by sum_band: sum_band:bec : 1.67s CPU 1.67s WALL ( 585 calls) addusdens : 0.62s CPU 0.63s WALL ( 15 calls) Called by *egterg: h_psi : 51.67s CPU 52.42s WALL ( 1930 calls) s_psi : 2.52s CPU 2.41s WALL ( 1930 calls) g_psi : 0.10s CPU 0.09s WALL ( 1306 calls) cdiaghg : 13.44s CPU 13.56s WALL ( 1891 calls) cegterg:over : 2.02s CPU 2.10s WALL ( 1306 calls) cegterg:upda : 1.57s CPU 1.59s WALL ( 1306 calls) cegterg:last : 0.66s CPU 0.71s WALL ( 585 calls) cdiaghg:chol : 0.82s CPU 0.80s WALL ( 1891 calls) cdiaghg:inve : 0.52s CPU 0.49s WALL ( 1891 calls) cdiaghg:para : 0.78s CPU 0.86s WALL ( 3782 calls) Called by h_psi: h_psi:vloc : 45.99s CPU 46.56s WALL ( 1930 calls) h_psi:vnl : 5.50s CPU 5.66s WALL ( 1930 calls) add_vuspsi : 2.57s CPU 2.74s WALL ( 1930 calls) General routines calbec : 4.02s CPU 4.00s WALL ( 2515 calls) fft : 0.20s CPU 0.18s WALL ( 480 calls) ffts : 0.02s CPU 0.03s WALL ( 124 calls) fftw : 52.14s CPU 52.63s WALL ( 461784 calls) interpolate : 0.08s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 20.27s CPU 20.50s WALL ( 462388 calls) PWSCF : 1m35.84s CPU 1m38.88s WALL This run was terminated on: 20:55:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=