Program PWSCF v.5.1.1 starts on 19Jun2016 at 13: 8: 8 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 134 134 37 4876 4876 707 Max 135 135 38 4879 4879 709 Sum 6457 6457 1787 234107 234107 33983 bravais-lattice index = 14 lattice parameter (alat) = 14.4218 a.u. unit-cell volume = 1662.8225 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.421778 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.658403 celldm(5)= -0.658403 celldm(6)= 0.316807 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.316807 0.948490 0.000000 ) a(3) = ( -0.658403 -0.474245 0.584463 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.334012 0.855487 ) b(2) = ( 0.000000 1.054307 0.855487 ) b(3) = ( 0.000000 0.000000 1.710973 ) PseudoPot. # 1 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Li 3.00 6.94100 Li( 1.00) Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 -1 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.1584035 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4742450 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2922313 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3421947), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6843894), wk = 0.0250000 k( 4) = ( 0.0000000 0.2635768 0.2138717), wk = 0.0250000 k( 5) = ( 0.0000000 0.2635768 0.5560664), wk = 0.0250000 k( 6) = ( 0.0000000 0.2635768 0.8982611), wk = 0.0250000 k( 7) = ( 0.0000000 0.2635768 -0.4705177), wk = 0.0250000 k( 8) = ( 0.0000000 0.2635768 -0.1283230), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5271537 -0.4277434), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5271537 -0.0855487), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5271537 0.2566460), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0835030 0.2138717), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0835030 0.5560664), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0835030 0.8982611), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0835030 -0.4705177), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0835030 -0.1283230), wk = 0.0250000 k( 17) = ( 0.2500000 0.1800739 0.4277434), wk = 0.0250000 k( 18) = ( 0.2500000 0.1800739 0.7699381), wk = 0.0250000 k( 19) = ( 0.2500000 0.1800739 1.1121328), wk = 0.0250000 k( 20) = ( 0.2500000 0.1800739 -0.2566460), wk = 0.0250000 k( 21) = ( 0.2500000 0.1800739 0.0855487), wk = 0.0250000 k( 22) = ( 0.2500000 -0.6106566 -0.2138717), wk = 0.0250000 k( 23) = ( 0.2500000 -0.6106566 0.1283230), wk = 0.0250000 k( 24) = ( 0.2500000 -0.6106566 0.4705177), wk = 0.0250000 k( 25) = ( 0.2500000 -0.6106566 -0.8982611), wk = 0.0250000 k( 26) = ( 0.2500000 -0.6106566 -0.5560664), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3470798 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3470798 0.3421947), wk = 0.0500000 k( 29) = ( 0.2500000 -0.3470798 0.6843894), wk = 0.0500000 k( 30) = ( -0.5000000 0.1670059 -0.4277434), wk = 0.0125000 k( 31) = ( -0.5000000 0.1670059 -0.0855487), wk = 0.0250000 k( 32) = ( -0.5000000 0.1670059 0.2566460), wk = 0.0250000 k( 33) = ( -0.5000000 0.4305828 -0.2138717), wk = 0.0250000 k( 34) = ( -0.5000000 0.4305828 0.1283230), wk = 0.0250000 k( 35) = ( -0.5000000 0.4305828 0.4705177), wk = 0.0250000 k( 36) = ( -0.5000000 0.4305828 -0.8982611), wk = 0.0250000 k( 37) = ( -0.5000000 0.4305828 -0.5560664), wk = 0.0250000 k( 38) = ( -0.5000000 -0.3601477 -0.8554867), wk = 0.0125000 k( 39) = ( -0.5000000 -0.3601477 -0.5132920), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3601477 -0.1710973), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 234107 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.29 Mb ( 1244, 68) NL pseudopotentials 1.52 Mb ( 622, 160) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 4879) G-vector shells 0.02 Mb ( 2230) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.16 Mb ( 1244, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.33 Mb ( 160, 2, 68) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 55.98405, renormalised to 56.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 79.9 secs per-process dynamical memory: 115.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 4.4 total cpu time spent up to now is 190.2 secs total energy = -375.85594155 Ry Harris-Foulkes estimate = -375.92697880 Ry estimated scf accuracy < 0.20936021 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 2.8 total cpu time spent up to now is 239.8 secs total energy = -375.87099932 Ry Harris-Foulkes estimate = -375.87676516 Ry estimated scf accuracy < 0.03707344 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.62E-05, avg # of iterations = 4.4 total cpu time spent up to now is 289.8 secs total energy = -375.87259748 Ry Harris-Foulkes estimate = -375.87294809 Ry estimated scf accuracy < 0.00987149 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 3.2 total cpu time spent up to now is 337.7 secs total energy = -375.87322673 Ry Harris-Foulkes estimate = -375.87324440 Ry estimated scf accuracy < 0.00043598 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.79E-07, avg # of iterations = 5.9 total cpu time spent up to now is 406.0 secs total energy = -375.87330818 Ry Harris-Foulkes estimate = -375.87331972 Ry estimated scf accuracy < 0.00005794 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 454.9 secs total energy = -375.87331867 Ry Harris-Foulkes estimate = -375.87331831 Ry estimated scf accuracy < 0.00000757 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 510.3 secs total energy = -375.87331907 Ry Harris-Foulkes estimate = -375.87332238 Ry estimated scf accuracy < 0.00000609 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 560.5 secs total energy = -375.87332068 Ry Harris-Foulkes estimate = -375.87332130 Ry estimated scf accuracy < 0.00000130 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 610.5 secs total energy = -375.87332090 Ry Harris-Foulkes estimate = -375.87332088 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.99E-11, avg # of iterations = 2.9 total cpu time spent up to now is 663.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29325 PWs) bands (ev): -40.9865 -40.9865 -40.9863 -40.9863 -10.5275 -10.5275 -10.5229 -10.5229 -10.4754 -10.4754 -10.4534 -10.4534 -9.7774 -9.7774 -9.6925 -9.6925 -9.6300 -9.6300 -9.6115 -9.6115 -9.6057 -9.6057 -9.5844 -9.5844 -7.0463 -7.0463 -5.5260 -5.5260 -5.5196 -5.5196 -5.5157 -5.5157 -1.7982 -1.7982 0.3289 0.3289 1.3648 1.3648 1.4757 1.4757 1.6666 1.6666 1.8905 1.8905 2.3022 2.3022 2.7112 2.7112 2.9646 2.9646 3.6698 3.6698 4.5453 4.5453 4.5653 4.5653 6.1571 6.1571 6.8324 6.8324 7.3635 7.3635 8.4075 8.4075 8.6553 8.6553 8.9182 8.9182 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 0.3422 ( 29365 PWs) bands (ev): -40.9865 -40.9865 -40.9863 -40.9863 -10.5292 -10.5241 -10.5230 -10.5133 -10.4860 -10.4690 -10.4599 -10.4573 -9.7859 -9.7528 -9.7183 -9.6766 -9.6343 -9.6317 -9.6242 -9.6095 -9.6068 -9.5989 -9.5863 -9.5854 -6.8844 -6.8822 -5.6908 -5.6907 -5.5975 -5.5958 -5.5342 -5.5321 -1.6196 -1.5921 -0.0489 0.0433 1.2142 1.2715 1.4663 1.6128 1.7210 1.7529 2.2429 2.2618 2.5205 2.6404 2.9088 2.9125 2.9606 3.0385 3.2773 3.3462 3.7526 3.8515 4.2942 4.3051 6.7137 6.7935 7.1309 7.1326 7.9511 8.0859 8.3685 8.4364 8.7561 8.7713 8.9504 8.9715 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 0.6844 ( 29372 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5278 -10.5227 -10.5125 -10.5065 -10.4880 -10.4747 -10.4689 -10.4654 -9.7752 -9.7492 -9.7178 -9.6839 -9.6418 -9.6344 -9.6293 -9.6203 -9.6001 -9.5917 -9.5913 -9.5870 -6.4808 -6.4768 -6.0458 -6.0434 -5.6868 -5.6840 -5.6204 -5.6176 -1.2440 -1.1938 -0.6863 -0.6265 1.1560 1.2214 1.4013 1.4490 1.6598 1.7043 2.4389 2.5689 2.8355 2.9898 3.0619 3.2756 3.3537 3.3607 3.5554 3.5968 3.7682 3.8154 3.9441 3.9481 6.5267 6.6776 6.7324 6.8155 8.4606 8.5064 8.6216 8.7580 9.0850 9.0938 9.1488 9.1880 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 0.2636 0.2139 ( 29355 PWs) bands (ev): -40.9865 -40.9865 -40.9863 -40.9863 -10.5277 -10.5263 -10.5236 -10.5085 -10.4887 -10.4705 -10.4593 -10.4572 -9.7814 -9.7569 -9.7138 -9.6836 -9.6341 -9.6305 -9.6207 -9.6093 -9.6049 -9.6023 -9.5865 -9.5851 -6.8816 -6.8804 -5.7297 -5.7275 -5.5728 -5.5697 -5.5487 -5.5464 -1.5554 -1.5362 0.0540 0.1475 1.1699 1.2588 1.5067 1.6017 1.8036 1.9733 2.0677 2.2142 2.4693 2.5842 2.8104 2.8230 2.9286 3.0353 3.1860 3.2875 3.7983 3.8739 4.2370 4.2871 6.7786 6.8369 7.3144 7.4350 7.6177 7.6454 8.1331 8.1821 8.3844 8.4153 9.0429 9.0706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2636 0.5561 ( 29349 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5288 -10.5236 -10.5158 -10.4981 -10.4963 -10.4754 -10.4657 -10.4619 -9.7769 -9.7440 -9.7244 -9.6845 -9.6393 -9.6349 -9.6261 -9.6109 -9.6056 -9.5960 -9.5881 -9.5867 -6.5955 -6.5927 -5.9913 -5.9891 -5.6757 -5.6726 -5.5740 -5.5712 -1.2901 -1.2511 -0.3406 -0.2796 1.1485 1.2037 1.5383 1.5995 1.7613 1.8207 2.3390 2.4704 2.5660 2.6823 2.8487 3.0485 3.2048 3.2128 3.3903 3.4576 3.5772 3.6497 3.8558 3.8730 6.7945 6.9163 7.2220 7.2894 8.1312 8.2329 8.6725 8.6989 9.0580 9.1056 9.1203 9.1302 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 0.2636 0.8983 ( 29351 PWs) bands (ev): -40.9864 -40.9864 -40.9864 -40.9864 -10.5271 -10.5242 -10.5122 -10.4947 -10.4937 -10.4821 -10.4694 -10.4637 -9.7703 -9.7494 -9.7164 -9.6923 -9.6393 -9.6369 -9.6267 -9.6167 -9.6028 -9.5939 -9.5897 -9.5866 -6.3773 -6.3760 -6.1592 -6.1563 -5.6867 -5.6847 -5.6455 -5.6440 -1.0535 -1.0295 -0.7044 -0.6731 1.1218 1.1405 1.2818 1.3179 2.0950 2.1298 2.3294 2.4305 2.7392 2.7780 3.0064 3.1077 3.3179 3.4362 3.4982 3.5881 3.6340 3.6939 3.9750 3.9962 6.5539 6.6223 6.9592 6.9743 8.3744 8.4733 8.5385 8.6192 8.9015 8.9555 9.0973 9.1748 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 0.2636-0.4705 ( 29370 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5288 -10.5245 -10.5177 -10.4999 -10.4959 -10.4730 -10.4638 -10.4609 -9.7789 -9.7456 -9.7236 -9.6829 -9.6382 -9.6343 -9.6251 -9.6088 -9.6067 -9.5974 -9.5873 -9.5867 -6.6806 -6.6782 -5.9229 -5.9207 -5.6523 -5.6490 -5.5585 -5.5557 -1.3630 -1.3282 -0.2052 -0.1340 1.1640 1.2138 1.5901 1.6505 1.7636 1.8386 2.2633 2.4095 2.4714 2.6048 2.7771 2.8770 3.1745 3.1923 3.3901 3.4445 3.5353 3.6358 3.8990 3.9421 6.8461 6.9489 7.2830 7.3741 8.0881 8.1690 8.4737 8.5083 8.9662 8.9839 9.1680 9.2151 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 0.2636-0.1283 ( 29349 PWs) bands (ev): -40.9865 -40.9865 -40.9863 -40.9863 -10.5279 -10.5263 -10.5240 -10.5110 -10.4863 -10.4713 -10.4580 -10.4565 -9.7813 -9.7598 -9.7111 -9.6846 -9.6329 -9.6301 -9.6189 -9.6092 -9.6057 -9.6031 -9.5862 -9.5847 -6.9190 -6.9179 -5.6845 -5.6829 -5.5597 -5.5578 -5.5471 -5.5459 -1.5994 -1.5834 0.0787 0.1662 1.2170 1.2973 1.4764 1.5930 1.7981 1.9126 2.0823 2.1814 2.4062 2.5823 2.7447 2.8499 2.9573 3.0047 3.2554 3.3015 3.9171 3.9672 4.3466 4.3752 6.6695 6.7109 7.2258 7.2825 7.4749 7.5385 8.1229 8.1712 8.3317 8.3784 8.9546 8.9688 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 = 0.0000-0.5272-0.4277 ( 29378 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5272 -10.5272 -10.5088 -10.5088 -10.4846 -10.4846 -10.4619 -10.4619 -9.7642 -9.7642 -9.7022 -9.7022 -9.6370 -9.6370 -9.6151 -9.6151 -9.6017 -9.6017 -9.5872 -9.5872 -6.6126 -6.6126 -6.0431 -6.0431 -5.6141 -5.6141 -5.5789 -5.5789 -1.2412 -1.2412 -0.0507 -0.0507 1.1842 1.1842 1.5930 1.5930 2.0743 2.0743 2.2001 2.2001 2.4651 2.4651 2.5862 2.5862 3.1422 3.1422 3.2995 3.2995 3.6010 3.6010 3.7920 3.7920 7.1542 7.1542 7.5182 7.5182 8.0430 8.0431 8.7188 8.7188 9.0469 9.0469 9.3092 9.3092 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 = 0.0000-0.5272-0.0855 ( 29345 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5280 -10.5252 -10.5158 -10.4975 -10.4959 -10.4765 -10.4660 -10.4600 -9.7737 -9.7477 -9.7212 -9.6902 -9.6363 -9.6348 -9.6196 -9.6092 -9.6090 -9.5995 -9.5868 -9.5862 -6.6603 -6.6596 -5.9426 -5.9400 -5.6404 -5.6384 -5.5923 -5.5904 -1.2780 -1.2569 -0.2602 -0.2030 1.1856 1.2064 1.5786 1.6498 1.9914 2.0381 2.1481 2.3051 2.5863 2.6558 2.7179 2.7921 3.0479 3.0968 3.3185 3.3872 3.6519 3.7154 4.1350 4.1648 6.6313 6.6735 7.0182 7.0650 7.9287 7.9756 8.0998 8.1129 8.8743 8.9025 9.2487 9.3439 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 = 0.0000-0.5272 0.2566 ( 29369 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5283 -10.5254 -10.5140 -10.5024 -10.4911 -10.4790 -10.4645 -10.4603 -9.7704 -9.7558 -9.7122 -9.6943 -9.6375 -9.6354 -9.6183 -9.6116 -9.6054 -9.5997 -9.5872 -9.5866 -6.6325 -6.6316 -6.0048 -6.0032 -5.6307 -5.6281 -5.5781 -5.5754 -1.2590 -1.2454 -0.1415 -0.1026 1.1725 1.2169 1.5886 1.6085 1.9985 2.0716 2.1268 2.2531 2.4747 2.6092 2.6839 2.7935 2.9744 3.1634 3.2867 3.3921 3.4443 3.6382 3.9115 4.0123 6.9512 6.9915 7.3014 7.3509 7.9992 8.0475 8.5815 8.6012 8.8025 8.8465 9.1054 9.1585 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 = 0.2500-0.0835 0.2139 ( 29355 PWs) bands (ev): -40.9865 -40.9865 -40.9863 -40.9863 -10.5277 -10.5263 -10.5236 -10.5085 -10.4887 -10.4705 -10.4593 -10.4572 -9.7814 -9.7569 -9.7138 -9.6836 -9.6341 -9.6305 -9.6207 -9.6093 -9.6049 -9.6023 -9.5865 -9.5851 -6.8816 -6.8804 -5.7297 -5.7275 -5.5728 -5.5697 -5.5487 -5.5464 -1.5554 -1.5362 0.0540 0.1475 1.1699 1.2588 1.5067 1.6017 1.8036 1.9733 2.0677 2.2142 2.4693 2.5842 2.8104 2.8230 2.9286 3.0353 3.1860 3.2875 3.7983 3.8739 4.2370 4.2871 6.7786 6.8369 7.3144 7.4350 7.6177 7.6454 8.1331 8.1821 8.3844 8.4153 9.0429 9.0706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0835 0.5561 ( 29349 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5288 -10.5236 -10.5158 -10.4981 -10.4963 -10.4754 -10.4657 -10.4619 -9.7769 -9.7440 -9.7244 -9.6845 -9.6393 -9.6349 -9.6261 -9.6109 -9.6056 -9.5960 -9.5881 -9.5867 -6.5955 -6.5927 -5.9913 -5.9891 -5.6757 -5.6726 -5.5740 -5.5712 -1.2901 -1.2511 -0.3406 -0.2796 1.1485 1.2037 1.5383 1.5995 1.7613 1.8207 2.3390 2.4704 2.5660 2.6823 2.8487 3.0485 3.2048 3.2128 3.3903 3.4576 3.5772 3.6497 3.8558 3.8730 6.7945 6.9163 7.2220 7.2894 8.1312 8.2329 8.6725 8.6989 9.0580 9.1056 9.1203 9.1302 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 = 0.2500-0.0835 0.8983 ( 29351 PWs) bands (ev): -40.9864 -40.9864 -40.9864 -40.9864 -10.5271 -10.5242 -10.5122 -10.4947 -10.4937 -10.4821 -10.4694 -10.4637 -9.7703 -9.7494 -9.7164 -9.6923 -9.6393 -9.6369 -9.6267 -9.6167 -9.6028 -9.5939 -9.5897 -9.5866 -6.3773 -6.3760 -6.1592 -6.1563 -5.6867 -5.6847 -5.6455 -5.6440 -1.0535 -1.0295 -0.7044 -0.6731 1.1218 1.1405 1.2818 1.3179 2.0950 2.1298 2.3294 2.4305 2.7392 2.7780 3.0064 3.1077 3.3179 3.4362 3.4982 3.5881 3.6340 3.6939 3.9750 3.9962 6.5539 6.6223 6.9592 6.9743 8.3744 8.4733 8.5385 8.6192 8.9015 8.9555 9.0973 9.1748 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 = 0.2500-0.0835-0.4705 ( 29370 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5288 -10.5245 -10.5177 -10.4999 -10.4959 -10.4730 -10.4638 -10.4609 -9.7789 -9.7456 -9.7236 -9.6829 -9.6382 -9.6343 -9.6251 -9.6088 -9.6067 -9.5974 -9.5873 -9.5867 -6.6806 -6.6782 -5.9229 -5.9207 -5.6523 -5.6490 -5.5585 -5.5557 -1.3630 -1.3282 -0.2052 -0.1340 1.1640 1.2138 1.5901 1.6505 1.7636 1.8386 2.2633 2.4095 2.4714 2.6048 2.7771 2.8770 3.1745 3.1923 3.3901 3.4445 3.5353 3.6358 3.8990 3.9421 6.8461 6.9489 7.2830 7.3741 8.0881 8.1690 8.4737 8.5083 8.9662 8.9839 9.1680 9.2151 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 = 0.2500-0.0835-0.1283 ( 29349 PWs) bands (ev): -40.9865 -40.9865 -40.9863 -40.9863 -10.5279 -10.5263 -10.5240 -10.5110 -10.4863 -10.4713 -10.4580 -10.4565 -9.7813 -9.7598 -9.7111 -9.6846 -9.6329 -9.6301 -9.6189 -9.6092 -9.6057 -9.6031 -9.5862 -9.5847 -6.9190 -6.9179 -5.6845 -5.6829 -5.5597 -5.5578 -5.5471 -5.5459 -1.5994 -1.5834 0.0787 0.1662 1.2170 1.2973 1.4764 1.5930 1.7981 1.9126 2.0823 2.1814 2.4062 2.5823 2.7447 2.8499 2.9573 3.0047 3.2554 3.3015 3.9171 3.9672 4.3466 4.3752 6.6695 6.7109 7.2258 7.2825 7.4749 7.5385 8.1229 8.1712 8.3317 8.3784 8.9546 8.9688 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 = 0.2500 0.1801 0.4277 ( 29341 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5278 -10.5255 -10.5158 -10.4968 -10.4966 -10.4764 -10.4661 -10.4600 -9.7741 -9.7462 -9.7229 -9.6897 -9.6355 -9.6354 -9.6196 -9.6097 -9.6088 -9.5996 -9.5867 -9.5862 -6.6646 -6.6641 -5.9319 -5.9290 -5.6396 -5.6378 -5.5970 -5.5963 -1.2808 -1.2587 -0.2794 -0.2200 1.1939 1.1950 1.5779 1.6575 2.0145 2.0156 2.1718 2.3048 2.6030 2.6304 2.6976 2.8029 3.0745 3.0975 3.3544 3.3626 3.6973 3.7352 4.1752 4.1861 6.5746 6.6123 6.9715 7.0136 7.9143 7.9615 8.0337 8.0425 8.9188 8.9215 9.2065 9.3082 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 = 0.2500 0.1801 0.7699 ( 29365 PWs) bands (ev): -40.9864 -40.9864 -40.9864 -40.9864 -10.5239 -10.5234 -10.5193 -10.4949 -10.4894 -10.4811 -10.4679 -10.4675 -9.7754 -9.7335 -9.7323 -9.6861 -9.6381 -9.6377 -9.6307 -9.6140 -9.6062 -9.5961 -9.5866 -9.5866 -6.3317 -6.3293 -6.1808 -6.1781 -5.6852 -5.6832 -5.6537 -5.6518 -1.0688 -1.0314 -0.8388 -0.7968 1.0030 1.0126 1.0987 1.1327 2.3978 2.4266 2.5980 2.6338 2.7884 2.8551 2.9735 2.9879 3.4727 3.5044 3.5936 3.6105 3.7216 3.7284 3.8527 3.8850 6.5855 6.6926 6.7983 6.8772 8.4165 8.4661 8.4954 8.5202 9.0729 9.1013 9.1663 9.2121 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 = 0.2500 0.1801 1.1121 ( 29367 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5256 -10.5255 -10.5158 -10.4975 -10.4908 -10.4805 -10.4668 -10.4639 -9.7752 -9.7386 -9.7289 -9.6867 -9.6383 -9.6371 -9.6254 -9.6119 -9.6072 -9.5975 -9.5866 -9.5865 -6.4996 -6.4981 -6.0467 -6.0438 -5.6827 -5.6805 -5.6195 -5.6181 -1.2024 -1.1703 -0.5503 -0.5010 1.0514 1.0667 1.3257 1.3664 2.1471 2.1718 2.3807 2.4829 2.7373 2.7885 2.9317 3.0095 3.2590 3.3741 3.4606 3.5319 3.5883 3.6611 4.0083 4.0151 6.5414 6.6444 6.9917 7.0317 8.2561 8.3582 8.3943 8.4172 8.9610 8.9920 9.1697 9.2575 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 = 0.2500 0.1801-0.2566 ( 29369 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5288 -10.5241 -10.5187 -10.5042 -10.4909 -10.4748 -10.4641 -10.4577 -9.7716 -9.7542 -9.7158 -9.6949 -9.6329 -9.6309 -9.6161 -9.6099 -9.6088 -9.6009 -9.5867 -9.5858 -6.7958 -6.7958 -5.8605 -5.8580 -5.5792 -5.5782 -5.5679 -5.5677 -1.3526 -1.3420 -0.1103 -0.0544 1.3385 1.3785 1.5997 1.7000 1.9277 2.0650 2.2436 2.3087 2.4094 2.6066 2.6920 2.7374 2.9017 2.9568 3.2335 3.2379 3.7780 3.7895 4.2521 4.2583 6.6583 6.6946 6.9544 7.0034 7.6053 7.6088 7.6622 7.6704 8.2084 8.2218 8.6299 8.6838 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 = 0.2500 0.1801 0.0855 ( 29339 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5280 -10.5256 -10.5169 -10.5112 -10.4841 -10.4781 -10.4604 -10.4579 -9.7673 -9.7614 -9.7085 -9.7014 -9.6298 -9.6284 -9.6152 -9.6127 -9.6056 -9.6025 -9.5862 -9.5857 -6.8680 -6.8679 -5.8374 -5.8364 -5.5368 -5.5367 -5.5341 -5.5338 -1.4089 -1.4062 -0.0501 -0.0273 1.4814 1.5384 1.6528 1.7218 1.8724 1.9824 2.1287 2.1486 2.4223 2.5390 2.7977 2.8456 3.0078 3.0120 3.2627 3.2689 3.8274 3.8558 4.1790 4.1877 6.7103 6.7487 7.0414 7.0860 7.2553 7.2682 7.5448 7.5682 7.6475 7.6723 8.1754 8.1934 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 = 0.2500-0.6107-0.2139 ( 29350 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5285 -10.5233 -10.5141 -10.4973 -10.4950 -10.4781 -10.4674 -10.4626 -9.7744 -9.7451 -9.7223 -9.6871 -9.6399 -9.6355 -9.6267 -9.6133 -9.6044 -9.5949 -9.5889 -9.5866 -6.5099 -6.5070 -6.0567 -6.0544 -5.6901 -5.6872 -5.5966 -5.5938 -1.2114 -1.1707 -0.4824 -0.4295 1.1283 1.1795 1.4388 1.4928 1.8282 1.8747 2.4327 2.5532 2.6721 2.7460 2.8517 3.1503 3.2132 3.2589 3.4171 3.4716 3.6553 3.6830 3.8409 3.8901 6.7129 6.8364 7.1309 7.1727 8.1923 8.3078 8.7528 8.7996 8.9528 9.0001 9.1967 9.2230 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 = 0.2500-0.6107 0.1283 ( 29352 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5280 -10.5222 -10.5168 -10.4979 -10.4942 -10.4752 -10.4683 -10.4636 -9.7762 -9.7428 -9.7247 -9.6842 -9.6405 -9.6346 -9.6287 -9.6145 -9.6043 -9.5948 -9.5888 -9.5862 -6.5131 -6.5099 -6.0342 -6.0319 -5.6869 -5.6842 -5.6058 -5.6032 -1.2460 -1.2028 -0.5556 -0.4989 1.0911 1.1382 1.3962 1.4464 1.8308 1.8659 2.5255 2.6144 2.7633 2.8140 2.9265 3.1810 3.2495 3.3276 3.4683 3.5087 3.6607 3.7133 3.8942 3.9050 6.6377 6.7729 6.9879 7.0393 8.3403 8.4796 8.5681 8.6101 9.0065 9.0527 9.1620 9.2333 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 = 0.2500-0.6107 0.4705 ( 29343 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5292 -10.5233 -10.5092 -10.5015 -10.4910 -10.4837 -10.4674 -10.4604 -9.7645 -9.7519 -9.7153 -9.7012 -9.6373 -9.6336 -9.6225 -9.6106 -9.6043 -9.5954 -9.5893 -9.5877 -6.5436 -6.5411 -6.1049 -6.1021 -5.6931 -5.6905 -5.5502 -5.5473 -1.0835 -1.0545 -0.2721 -0.2473 1.2907 1.3720 1.6579 1.7004 1.9165 1.9959 2.2090 2.3816 2.4447 2.5290 2.6291 2.7912 2.9226 3.1074 3.3016 3.3542 3.4316 3.5536 3.9923 4.0254 6.8048 6.9111 7.2356 7.2907 7.6210 7.6386 8.3146 8.3468 8.7162 8.7936 9.1130 9.1997 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 = 0.2500-0.6107-0.8983 ( 29353 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5272 -10.5209 -10.5148 -10.5036 -10.4900 -10.4766 -10.4706 -10.4616 -9.7562 -9.7490 -9.7199 -9.7109 -9.6319 -9.6294 -9.6196 -9.6158 -9.6014 -9.5963 -9.5893 -9.5880 -6.6295 -6.6281 -6.1144 -6.1117 -5.5878 -5.5859 -5.5594 -5.5575 -1.0279 -1.0241 -0.3463 -0.3193 1.4972 1.5941 1.7962 1.8544 2.0486 2.2073 2.2250 2.3052 2.4595 2.5987 2.6427 2.6837 2.9601 2.9782 3.2557 3.2857 3.5496 3.5700 3.9304 3.9394 6.7298 6.7845 6.8060 6.8433 7.2416 7.2603 7.4994 7.5083 7.9321 7.9662 8.3063 8.3786 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 = 0.2500-0.6107-0.5561 ( 29340 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5290 -10.5221 -10.5118 -10.4984 -10.4943 -10.4810 -10.4686 -10.4603 -9.7601 -9.7535 -9.7138 -9.7066 -9.6361 -9.6318 -9.6220 -9.6110 -9.6037 -9.5955 -9.5894 -9.5879 -6.5707 -6.5683 -6.1082 -6.1052 -5.6789 -5.6766 -5.5380 -5.5354 -1.0569 -1.0331 -0.2619 -0.2481 1.3456 1.4698 1.6975 1.7158 2.0446 2.1029 2.1777 2.3342 2.4148 2.5059 2.6113 2.7694 2.8596 2.9875 3.3142 3.3345 3.4050 3.5172 4.0192 4.0379 6.7798 6.8983 7.1407 7.1889 7.4308 7.4594 8.1059 8.1260 8.4455 8.5149 8.8344 8.9258 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 = 0.2500-0.3471 0.0000 ( 29369 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5294 -10.5230 -10.5207 -10.5109 -10.4881 -10.4686 -10.4631 -10.4593 -9.7850 -9.7448 -9.7259 -9.6751 -9.6374 -9.6317 -9.6270 -9.6117 -9.6056 -9.5968 -9.5866 -9.5864 -6.7992 -6.7964 -5.7705 -5.7701 -5.6288 -5.6267 -5.5467 -5.5444 -1.5378 -1.5029 -0.2018 -0.1198 1.2001 1.2942 1.5100 1.5107 1.7224 1.7674 2.3573 2.4258 2.6580 2.7599 2.7938 2.8703 3.1036 3.1697 3.3666 3.3764 3.5629 3.6524 4.1939 4.2092 6.7426 6.8572 7.1099 7.1367 8.1750 8.2778 8.4121 8.5225 8.8248 8.8470 8.9775 8.9794 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 = 0.2500-0.3471 0.3422 ( 29346 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5296 -10.5256 -10.5135 -10.5023 -10.4960 -10.4744 -10.4628 -10.4602 -9.7797 -9.7380 -9.7310 -9.6817 -9.6380 -9.6336 -9.6286 -9.6080 -9.6042 -9.5948 -9.5885 -9.5881 -6.6796 -6.6764 -5.9295 -5.9274 -5.7017 -5.6995 -5.5161 -5.5132 -1.3283 -1.2828 -0.1211 -0.0334 1.2182 1.2458 1.5942 1.7674 1.8022 1.9189 2.0842 2.0944 2.5350 2.5460 2.6122 2.7147 3.1807 3.2189 3.3976 3.4293 3.5155 3.5967 3.8410 3.8768 6.8832 6.9740 7.5201 7.6244 7.8037 7.8294 8.7348 8.7903 9.0192 9.0720 9.4855 9.5189 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 = 0.2500-0.3471 0.6844 ( 29338 PWs) bands (ev): -40.9864 -40.9864 -40.9864 -40.9864 -10.5285 -10.5244 -10.5033 -10.4989 -10.4947 -10.4879 -10.4651 -10.4635 -9.7646 -9.7454 -9.7214 -9.7003 -9.6375 -9.6340 -9.6248 -9.6141 -9.5991 -9.5928 -9.5911 -9.5895 -6.4341 -6.4301 -6.2015 -6.1986 -5.7115 -5.7098 -5.5642 -5.5616 -0.9637 -0.9048 -0.4616 -0.4060 1.3523 1.4590 1.5982 1.6368 1.8485 1.9637 2.2481 2.2879 2.5281 2.5844 2.7290 2.8334 3.0275 3.1303 3.2543 3.3437 3.6599 3.6982 3.8009 3.8681 6.7988 6.9139 7.2661 7.3153 7.5747 7.6162 8.2180 8.2828 8.8087 8.8917 9.0124 9.0857 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 =-0.5000 0.1670-0.4277 ( 29378 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5272 -10.5272 -10.5088 -10.5088 -10.4846 -10.4846 -10.4619 -10.4619 -9.7642 -9.7642 -9.7022 -9.7022 -9.6370 -9.6370 -9.6151 -9.6151 -9.6017 -9.6017 -9.5872 -9.5872 -6.6126 -6.6126 -6.0431 -6.0431 -5.6141 -5.6141 -5.5789 -5.5789 -1.2412 -1.2412 -0.0507 -0.0507 1.1842 1.1842 1.5930 1.5930 2.0743 2.0743 2.2001 2.2001 2.4651 2.4651 2.5862 2.5862 3.1422 3.1422 3.2995 3.2995 3.6010 3.6010 3.7920 3.7920 7.1542 7.1542 7.5182 7.5182 8.0430 8.0431 8.7188 8.7188 9.0469 9.0469 9.3092 9.3092 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 =-0.5000 0.1670-0.0855 ( 29345 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5280 -10.5252 -10.5158 -10.4975 -10.4959 -10.4765 -10.4660 -10.4600 -9.7737 -9.7477 -9.7212 -9.6902 -9.6363 -9.6348 -9.6196 -9.6092 -9.6090 -9.5995 -9.5868 -9.5862 -6.6603 -6.6596 -5.9426 -5.9400 -5.6404 -5.6384 -5.5923 -5.5904 -1.2780 -1.2569 -0.2602 -0.2030 1.1856 1.2064 1.5786 1.6498 1.9914 2.0381 2.1481 2.3051 2.5863 2.6558 2.7179 2.7921 3.0479 3.0968 3.3185 3.3872 3.6519 3.7154 4.1350 4.1648 6.6313 6.6735 7.0182 7.0650 7.9287 7.9756 8.0998 8.1129 8.8743 8.9025 9.2487 9.3439 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 =-0.5000 0.1670 0.2566 ( 29369 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5283 -10.5254 -10.5140 -10.5024 -10.4911 -10.4790 -10.4645 -10.4603 -9.7704 -9.7558 -9.7122 -9.6943 -9.6375 -9.6354 -9.6183 -9.6116 -9.6054 -9.5997 -9.5872 -9.5866 -6.6325 -6.6316 -6.0048 -6.0032 -5.6307 -5.6281 -5.5781 -5.5754 -1.2590 -1.2454 -0.1415 -0.1026 1.1725 1.2169 1.5886 1.6085 1.9985 2.0716 2.1268 2.2531 2.4747 2.6092 2.6839 2.7935 2.9744 3.1634 3.2867 3.3921 3.4443 3.6382 3.9115 4.0123 6.9512 6.9915 7.3014 7.3509 7.9992 8.0475 8.5815 8.6012 8.8025 8.8465 9.1054 9.1585 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 =-0.5000 0.4306-0.2139 ( 29350 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5285 -10.5233 -10.5141 -10.4973 -10.4950 -10.4781 -10.4674 -10.4626 -9.7744 -9.7451 -9.7223 -9.6871 -9.6399 -9.6355 -9.6267 -9.6133 -9.6044 -9.5949 -9.5889 -9.5866 -6.5099 -6.5070 -6.0567 -6.0544 -5.6901 -5.6872 -5.5966 -5.5938 -1.2114 -1.1707 -0.4824 -0.4295 1.1283 1.1795 1.4388 1.4928 1.8282 1.8747 2.4327 2.5532 2.6721 2.7460 2.8517 3.1503 3.2132 3.2589 3.4171 3.4716 3.6553 3.6830 3.8409 3.8901 6.7129 6.8364 7.1309 7.1727 8.1923 8.3078 8.7528 8.7996 8.9528 9.0001 9.1967 9.2230 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 =-0.5000 0.4306 0.1283 ( 29352 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5280 -10.5222 -10.5168 -10.4979 -10.4942 -10.4752 -10.4683 -10.4636 -9.7762 -9.7428 -9.7247 -9.6842 -9.6405 -9.6346 -9.6287 -9.6145 -9.6043 -9.5948 -9.5888 -9.5862 -6.5131 -6.5099 -6.0342 -6.0319 -5.6869 -5.6842 -5.6058 -5.6032 -1.2460 -1.2028 -0.5556 -0.4989 1.0911 1.1382 1.3962 1.4464 1.8308 1.8659 2.5255 2.6144 2.7633 2.8140 2.9265 3.1810 3.2495 3.3276 3.4683 3.5087 3.6607 3.7133 3.8942 3.9050 6.6377 6.7729 6.9879 7.0393 8.3403 8.4796 8.5681 8.6101 9.0065 9.0527 9.1621 9.2332 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 =-0.5000 0.4306 0.4705 ( 29343 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5292 -10.5233 -10.5092 -10.5015 -10.4910 -10.4837 -10.4674 -10.4604 -9.7645 -9.7519 -9.7153 -9.7012 -9.6373 -9.6336 -9.6225 -9.6106 -9.6043 -9.5954 -9.5893 -9.5877 -6.5436 -6.5411 -6.1049 -6.1021 -5.6931 -5.6905 -5.5502 -5.5473 -1.0835 -1.0545 -0.2721 -0.2473 1.2907 1.3720 1.6579 1.7004 1.9165 1.9959 2.2090 2.3816 2.4447 2.5290 2.6291 2.7912 2.9226 3.1074 3.3016 3.3542 3.4316 3.5536 3.9923 4.0254 6.8048 6.9111 7.2356 7.2907 7.6210 7.6386 8.3146 8.3468 8.7162 8.7936 9.1130 9.1997 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 =-0.5000 0.4306-0.8983 ( 29353 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5272 -10.5209 -10.5148 -10.5036 -10.4900 -10.4766 -10.4706 -10.4616 -9.7562 -9.7490 -9.7199 -9.7109 -9.6319 -9.6294 -9.6196 -9.6158 -9.6014 -9.5963 -9.5893 -9.5880 -6.6295 -6.6281 -6.1144 -6.1117 -5.5878 -5.5859 -5.5594 -5.5575 -1.0279 -1.0241 -0.3463 -0.3193 1.4972 1.5941 1.7962 1.8544 2.0486 2.2073 2.2250 2.3052 2.4595 2.5987 2.6427 2.6837 2.9601 2.9782 3.2557 3.2857 3.5496 3.5700 3.9304 3.9394 6.7298 6.7845 6.8060 6.8433 7.2416 7.2603 7.4994 7.5083 7.9321 7.9662 8.3063 8.3786 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 =-0.5000 0.4306-0.5561 ( 29340 PWs) bands (ev): -40.9865 -40.9865 -40.9864 -40.9864 -10.5290 -10.5221 -10.5118 -10.4984 -10.4943 -10.4810 -10.4686 -10.4603 -9.7601 -9.7535 -9.7138 -9.7066 -9.6361 -9.6318 -9.6220 -9.6110 -9.6037 -9.5955 -9.5894 -9.5879 -6.5707 -6.5683 -6.1082 -6.1052 -5.6789 -5.6766 -5.5380 -5.5354 -1.0569 -1.0331 -0.2619 -0.2481 1.3456 1.4698 1.6975 1.7158 2.0446 2.1029 2.1777 2.3342 2.4148 2.5059 2.6113 2.7694 2.8596 2.9875 3.3142 3.3345 3.4050 3.5172 4.0192 4.0379 6.7798 6.8983 7.1407 7.1889 7.4308 7.4594 8.1059 8.1260 8.4455 8.5149 8.8344 8.9258 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 =-0.5000-0.3601-0.8555 ( 29356 PWs) bands (ev): -40.9864 -40.9864 -40.9864 -40.9864 -10.5252 -10.5252 -10.5080 -10.5080 -10.4825 -10.4825 -10.4681 -10.4681 -9.7636 -9.7636 -9.6994 -9.6994 -9.6389 -9.6389 -9.6256 -9.6256 -9.5958 -9.5958 -9.5886 -9.5886 -6.2547 -6.2547 -6.2511 -6.2511 -5.6717 -5.6717 -5.6688 -5.6688 -0.9885 -0.9885 -0.9341 -0.9341 1.2040 1.2040 1.2451 1.2451 2.0411 2.0411 2.0808 2.0808 3.0847 3.0847 3.2503 3.2503 3.5435 3.5435 3.5876 3.5876 3.9334 3.9334 3.9456 3.9456 6.4485 6.4485 6.5731 6.5731 8.6246 8.6246 8.6379 8.6379 9.0955 9.0955 9.2146 9.2146 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 =-0.5000-0.3601-0.5133 ( 29350 PWs) bands (ev): -40.9864 -40.9864 -40.9864 -40.9864 -10.5265 -10.5265 -10.4998 -10.4998 -10.4920 -10.4920 -10.4652 -10.4652 -9.7579 -9.7579 -9.7072 -9.7072 -9.6372 -9.6372 -9.6209 -9.6209 -9.5959 -9.5959 -9.5896 -9.5896 -6.2944 -6.2944 -6.2902 -6.2902 -5.6599 -5.6599 -5.6571 -5.6571 -0.7915 -0.7915 -0.7329 -0.7329 1.3224 1.3224 1.4521 1.4521 2.0380 2.0380 2.2080 2.2080 2.7022 2.7022 2.8296 2.8296 3.2913 3.2913 3.4650 3.4650 3.7172 3.7172 3.8232 3.8232 6.8662 6.8662 6.9815 6.9815 8.0641 8.0641 8.1547 8.1547 8.9283 8.9283 9.0038 9.0038 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 =-0.5000-0.3601-0.1711 ( 29372 PWs) bands (ev): -40.9864 -40.9864 -40.9864 -40.9864 -10.5223 -10.5223 -10.5104 -10.5104 -10.4814 -10.4814 -10.4689 -10.4689 -9.7433 -9.7433 -9.7247 -9.7247 -9.6290 -9.6290 -9.6205 -9.6205 -9.5944 -9.5944 -9.5915 -9.5915 -6.3982 -6.3982 -6.3959 -6.3959 -5.5646 -5.5646 -5.5636 -5.5636 -0.6866 -0.6866 -0.6578 -0.6578 1.7064 1.7064 1.9190 1.9190 2.1389 2.1389 2.3065 2.3065 2.5596 2.5596 2.6434 2.6434 3.0425 3.0425 3.2227 3.2227 3.5787 3.5787 3.6495 3.6495 6.7157 6.7157 6.7426 6.7426 7.0589 7.0589 7.1105 7.1105 8.0967 8.0967 8.1477 8.1477 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 5.5961 ev ! total energy = -375.87332091 Ry Harris-Foulkes estimate = -375.87332091 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.00183030 Ry hartree contribution = 113.65071457 Ry xc contribution = -114.40173990 Ry ewald contribution = -198.12046528 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file LiInTe2.save init_run : 23.00s CPU 42.34s WALL ( 1 calls) electrons : 574.48s CPU 583.90s WALL ( 1 calls) Called by init_run: wfcinit : 19.60s CPU 20.79s WALL ( 1 calls) potinit : 0.47s CPU 2.46s WALL ( 1 calls) Called by electrons: c_bands : 479.81s CPU 485.56s WALL ( 11 calls) sum_band : 89.63s CPU 90.75s WALL ( 11 calls) v_of_rho : 0.51s CPU 2.04s WALL ( 11 calls) v_h : 0.03s CPU 0.20s WALL ( 11 calls) v_xc : 0.48s CPU 1.37s WALL ( 11 calls) newd : 4.16s CPU 4.46s WALL ( 11 calls) mix_rho : 0.51s CPU 1.75s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.56s CPU 1.74s WALL ( 920 calls) cegterg : 458.69s CPU 463.97s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.40s WALL ( 440 calls) addusdens : 1.93s CPU 1.96s WALL ( 11 calls) Called by *egterg: h_psi : 340.26s CPU 342.62s WALL ( 1865 calls) s_psi : 19.97s CPU 20.15s WALL ( 1865 calls) g_psi : 0.79s CPU 0.80s WALL ( 1385 calls) cdiaghg : 41.01s CPU 40.92s WALL ( 1785 calls) cegterg:over : 28.27s CPU 27.94s WALL ( 1385 calls) cegterg:upda : 13.77s CPU 14.25s WALL ( 1385 calls) cegterg:last : 7.07s CPU 7.22s WALL ( 440 calls) Called by h_psi: h_psi:vloc : 292.49s CPU 293.80s WALL ( 1865 calls) h_psi:vnl : 45.92s CPU 46.91s WALL ( 1865 calls) add_vuspsi : 19.07s CPU 19.68s WALL ( 1865 calls) General routines calbec : 36.71s CPU 36.89s WALL ( 2305 calls) fft : 0.86s CPU 2.19s WALL ( 211 calls) fftw : 330.51s CPU 331.33s WALL ( 366176 calls) Parallel routines fft_scatter : 155.80s CPU 155.10s WALL ( 366387 calls) PWSCF : 10m21.84s CPU 11m43.42s WALL This run was terminated on: 13:19:49 19Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=