Program PWSCF v.5.1.1 starts on 31Oct2015 at 3:36:26 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 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 82 82 23 3437 3437 503 Max 83 83 24 3440 3440 507 Sum 3971 3971 1107 165035 165035 24253 bravais-lattice index = 14 lattice parameter (alat) = 12.7360 a.u. unit-cell volume = 1173.4858 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 12.735966 celldm(2)= 1.000000 celldm(3)= 0.823983 celldm(4)= 0.357891 celldm(5)= 0.357891 celldm(6)= 0.661919 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.661919 0.749576 0.000000 ) a(3) = ( 0.294896 0.133007 0.757821 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.883058 -0.234149 ) b(2) = ( 0.000000 1.334088 -0.234149 ) b(3) = ( 0.000000 0.000000 1.319573 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Se 6.00 78.96000 Se( 1.00) Li 3.00 6.94100 Li( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 63 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 0.2639146), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5278291), wk = 0.0160000 k( 4) = ( 0.0000000 0.2668176 -0.0468299), wk = 0.0160000 k( 5) = ( 0.0000000 0.2668176 0.2170847), wk = 0.0160000 k( 6) = ( 0.0000000 0.2668176 0.4809992), wk = 0.0160000 k( 7) = ( 0.0000000 0.2668176 -0.5746590), wk = 0.0160000 k( 8) = ( 0.0000000 0.2668176 -0.3107444), wk = 0.0160000 k( 9) = ( 0.0000000 0.5336352 -0.0936597), wk = 0.0160000 k( 10) = ( 0.0000000 0.5336352 0.1702548), wk = 0.0160000 k( 11) = ( 0.0000000 0.5336352 0.4341694), wk = 0.0160000 k( 12) = ( 0.0000000 0.5336352 -0.6214888), wk = 0.0160000 k( 13) = ( 0.0000000 0.5336352 -0.3575743), wk = 0.0160000 k( 14) = ( 0.2000000 -0.1766115 -0.0468299), wk = 0.0160000 k( 15) = ( 0.2000000 -0.1766115 0.2170847), wk = 0.0160000 k( 16) = ( 0.2000000 -0.1766115 0.4809992), wk = 0.0160000 k( 17) = ( 0.2000000 -0.1766115 -0.5746590), wk = 0.0160000 k( 18) = ( 0.2000000 -0.1766115 -0.3107444), wk = 0.0160000 k( 19) = ( 0.2000000 0.0902061 -0.0936597), wk = 0.0160000 k( 20) = ( 0.2000000 0.0902061 0.1702548), wk = 0.0160000 k( 21) = ( 0.2000000 0.0902061 0.4341694), wk = 0.0160000 k( 22) = ( 0.2000000 0.0902061 -0.6214888), wk = 0.0160000 k( 23) = ( 0.2000000 0.0902061 -0.3575743), wk = 0.0160000 k( 24) = ( 0.2000000 0.3570237 -0.1404896), wk = 0.0160000 k( 25) = ( 0.2000000 0.3570237 0.1234250), wk = 0.0160000 k( 26) = ( 0.2000000 0.3570237 0.3873395), wk = 0.0160000 k( 27) = ( 0.2000000 0.3570237 -0.6683187), wk = 0.0160000 k( 28) = ( 0.2000000 0.3570237 -0.4044042), wk = 0.0160000 k( 29) = ( 0.2000000 -0.7102468 0.0468299), wk = 0.0160000 k( 30) = ( 0.2000000 -0.7102468 0.3107444), wk = 0.0160000 k( 31) = ( 0.2000000 -0.7102468 0.5746590), wk = 0.0160000 k( 32) = ( 0.2000000 -0.7102468 -0.4809992), wk = 0.0160000 k( 33) = ( 0.2000000 -0.7102468 -0.2170847), wk = 0.0160000 k( 34) = ( 0.2000000 -0.4434291 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.4434291 0.2639146), wk = 0.0160000 k( 36) = ( 0.2000000 -0.4434291 0.5278291), wk = 0.0160000 k( 37) = ( 0.2000000 -0.4434291 -0.5278291), wk = 0.0160000 k( 38) = ( 0.2000000 -0.4434291 -0.2639146), wk = 0.0160000 k( 39) = ( 0.4000000 -0.3532231 -0.0936597), wk = 0.0160000 k( 40) = ( 0.4000000 -0.3532231 0.1702548), wk = 0.0160000 k( 41) = ( 0.4000000 -0.3532231 0.4341694), wk = 0.0160000 k( 42) = ( 0.4000000 -0.3532231 -0.6214888), wk = 0.0160000 k( 43) = ( 0.4000000 -0.3532231 -0.3575743), wk = 0.0160000 k( 44) = ( 0.4000000 -0.0864055 -0.1404896), wk = 0.0160000 k( 45) = ( 0.4000000 -0.0864055 0.1234250), wk = 0.0160000 k( 46) = ( 0.4000000 -0.0864055 0.3873395), wk = 0.0160000 k( 47) = ( 0.4000000 -0.0864055 -0.6683187), wk = 0.0160000 k( 48) = ( 0.4000000 -0.0864055 -0.4044042), wk = 0.0160000 k( 49) = ( 0.4000000 0.1804121 -0.1873195), wk = 0.0160000 k( 50) = ( 0.4000000 0.1804121 0.0765951), wk = 0.0160000 k( 51) = ( 0.4000000 0.1804121 0.3405096), wk = 0.0160000 k( 52) = ( 0.4000000 0.1804121 -0.7151486), wk = 0.0160000 k( 53) = ( 0.4000000 0.1804121 -0.4512340), wk = 0.0160000 k( 54) = ( 0.4000000 -0.8868583 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.8868583 0.2639146), wk = 0.0160000 k( 56) = ( 0.4000000 -0.8868583 0.5278291), wk = 0.0160000 k( 57) = ( 0.4000000 -0.8868583 -0.5278291), wk = 0.0160000 k( 58) = ( 0.4000000 -0.8868583 -0.2639146), wk = 0.0160000 k( 59) = ( 0.4000000 -0.6200407 -0.0468299), wk = 0.0160000 k( 60) = ( 0.4000000 -0.6200407 0.2170847), wk = 0.0160000 k( 61) = ( 0.4000000 -0.6200407 0.4809992), wk = 0.0160000 k( 62) = ( 0.4000000 -0.6200407 -0.5746590), wk = 0.0160000 k( 63) = ( 0.4000000 -0.6200407 -0.3107444), 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 = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 165035 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 870, 48) NL pseudopotentials 0.56 Mb ( 435, 84) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3438) G-vector shells 0.03 Mb ( 3324) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.55 Mb ( 870, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.12 Mb ( 84, 2, 48) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 39.99003, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 52.6 secs per-process dynamical memory: 71.2 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 = 7.48E-04, avg # of iterations = 2.0 total cpu time spent up to now is 127.9 secs total energy = -146.56569523 Ry Harris-Foulkes estimate = -146.67548002 Ry estimated scf accuracy < 0.28127900 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.03E-04, avg # of iterations = 2.1 total cpu time spent up to now is 164.8 secs total energy = -146.59559454 Ry Harris-Foulkes estimate = -146.60201203 Ry estimated scf accuracy < 0.03139941 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.85E-05, avg # of iterations = 4.0 total cpu time spent up to now is 203.3 secs total energy = -146.59726903 Ry Harris-Foulkes estimate = -146.59850162 Ry estimated scf accuracy < 0.00880527 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 3.1 total cpu time spent up to now is 240.2 secs total energy = -146.59803601 Ry Harris-Foulkes estimate = -146.59805393 Ry estimated scf accuracy < 0.00080140 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 5.6 total cpu time spent up to now is 290.8 secs total energy = -146.59815167 Ry Harris-Foulkes estimate = -146.59815815 Ry estimated scf accuracy < 0.00005294 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 326.1 secs total energy = -146.59816045 Ry Harris-Foulkes estimate = -146.59815738 Ry estimated scf accuracy < 0.00001284 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 364.1 secs total energy = -146.59816243 Ry Harris-Foulkes estimate = -146.59816209 Ry estimated scf accuracy < 0.00000102 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 401.6 secs total energy = -146.59816270 Ry Harris-Foulkes estimate = -146.59816259 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.53E-10, avg # of iterations = 2.1 total cpu time spent up to now is 443.2 secs total energy = -146.59816274 Ry Harris-Foulkes estimate = -146.59816274 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.65E-11, avg # of iterations = 2.1 total cpu time spent up to now is 484.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20701 PWs) bands (ev): -40.5211 -40.5211 -40.5205 -40.5205 -9.9422 -9.9422 -7.7230 -7.7230 -7.6425 -7.6425 -7.2007 -7.2007 -5.0504 -5.0504 -3.2705 -3.2705 -0.5718 -0.5718 -0.5357 -0.5357 0.2461 0.2461 1.3559 1.3559 1.5687 1.5687 2.0941 2.0941 2.3778 2.3778 2.9869 2.9869 3.4380 3.4380 3.8492 3.8492 4.5349 4.5349 4.7801 4.7801 7.1708 7.1708 7.4722 7.4722 8.6231 8.6231 9.2064 9.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2639 ( 20722 PWs) bands (ev): -40.5210 -40.5210 -40.5205 -40.5205 -9.7975 -9.7966 -8.1371 -8.1331 -7.4645 -7.4590 -7.2225 -7.2198 -4.9904 -4.9885 -3.5705 -3.5657 -0.4434 -0.4403 -0.0159 -0.0118 0.2849 0.3018 1.1704 1.1834 1.9077 1.9518 2.0898 2.0975 2.5367 2.5410 3.1308 3.1961 3.3958 3.4218 3.6406 3.7432 4.2589 4.3746 4.5178 4.5256 7.4013 7.4159 7.6116 7.6178 7.9090 7.9200 9.2497 9.2912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5278 ( 20725 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.3830 -9.3812 -8.7746 -8.7717 -7.3526 -7.3468 -7.2763 -7.2715 -4.7145 -4.7103 -4.1846 -4.1791 -0.0651 -0.0620 0.5153 0.5246 0.7237 0.7440 1.1453 1.1560 1.5532 1.5779 2.2487 2.3201 2.9601 3.0033 3.1381 3.1570 3.6949 3.7753 3.8982 3.9264 3.9636 4.0135 4.0959 4.1608 6.3586 6.3601 7.3334 7.3982 8.1595 8.2130 8.7193 8.7359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2668-0.0468 ( 20728 PWs) bands (ev): -40.5210 -40.5210 -40.5205 -40.5205 -9.8393 -9.8387 -7.8932 -7.8910 -7.6330 -7.6309 -7.2355 -7.2337 -5.0585 -5.0544 -3.4560 -3.4505 -0.7346 -0.7110 0.0577 0.0935 0.2153 0.2407 1.2451 1.2835 1.7836 1.8625 2.2683 2.3659 2.5561 2.6161 3.0186 3.0696 3.4395 3.4891 3.7309 3.7756 4.2632 4.3273 4.5393 4.5933 7.0835 7.1151 7.5570 7.5766 8.5949 8.6421 9.0804 9.1083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2668 0.2171 ( 20725 PWs) bands (ev): -40.5210 -40.5210 -40.5206 -40.5206 -9.7148 -9.7136 -8.1405 -8.1368 -7.5500 -7.5454 -7.2356 -7.2322 -5.1336 -5.1303 -3.7114 -3.7039 -0.2668 -0.2403 -0.0266 -0.0053 0.4483 0.4772 1.4523 1.5188 1.7718 1.8499 2.2473 2.3082 2.7376 2.8008 3.1261 3.1591 3.5586 3.6347 3.7108 3.7415 3.9590 4.0517 4.7061 4.7466 6.9938 6.9946 7.3646 7.4688 7.7311 7.8416 8.8824 8.9137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2668 0.4810 ( 20736 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.3274 -9.3255 -8.6931 -8.6900 -7.4487 -7.4431 -7.3116 -7.3065 -4.9795 -4.9762 -4.2545 -4.2485 0.0891 0.1100 0.5471 0.5913 1.0954 1.1442 1.2817 1.3369 1.6662 1.7292 2.1409 2.2199 3.0820 3.1200 3.3004 3.3989 3.5255 3.5980 3.9185 3.9886 4.0895 4.1576 4.4006 4.4545 6.3639 6.3750 6.9132 6.9822 7.4684 7.5310 8.0250 8.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2668-0.5747 ( 20735 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.2710 -9.2691 -8.7550 -8.7522 -7.4459 -7.4414 -7.3608 -7.3565 -4.7293 -4.7259 -4.4620 -4.4582 0.2482 0.2699 0.6322 0.6534 1.0250 1.0714 1.4141 1.4680 1.5705 1.6088 2.0016 2.0602 2.8246 2.9019 3.4231 3.4681 3.5631 3.5769 3.9649 3.9802 4.1292 4.1807 4.3735 4.4376 6.1177 6.1270 7.2676 7.2974 7.8281 7.8752 8.1683 8.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2668-0.3107 ( 20701 PWs) bands (ev): -40.5210 -40.5210 -40.5206 -40.5206 -9.6825 -9.6815 -8.1784 -8.1753 -7.5743 -7.5703 -7.2885 -7.2855 -4.9499 -4.9468 -3.8253 -3.8212 -0.3397 -0.3151 0.2373 0.2595 0.5677 0.5939 1.4549 1.5182 1.7908 1.8249 2.0939 2.1462 2.7002 2.7486 3.0286 3.0824 3.4159 3.4603 3.5384 3.5918 4.0763 4.2069 4.6213 4.6532 7.2615 7.3879 7.5616 7.6895 8.1908 8.2387 8.6268 8.6512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5336-0.0937 ( 20710 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.6234 -9.6228 -8.2229 -8.2215 -7.6041 -7.6025 -7.2982 -7.2967 -5.0015 -4.9986 -3.7900 -3.7863 -0.5708 -0.5584 0.2655 0.2814 0.6747 0.6941 1.2817 1.3257 1.8378 1.8710 2.3014 2.3611 2.8835 2.9269 3.2362 3.2947 3.6771 3.7221 3.8439 3.9295 4.1686 4.2127 4.4906 4.5625 5.9649 5.9822 7.7594 7.8169 8.1477 8.2141 8.6208 8.6764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5336 0.1703 ( 20736 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.5079 -9.5066 -8.2755 -8.2736 -7.6495 -7.6476 -7.3256 -7.3225 -5.1467 -5.1433 -4.0312 -4.0239 -0.0295 -0.0158 0.1644 0.1996 0.9282 0.9783 1.4031 1.4702 1.9537 2.0208 2.2813 2.3702 2.9663 3.0049 3.3006 3.3645 3.5955 3.7117 3.9778 4.0334 4.2278 4.3158 4.5494 4.6125 6.1777 6.2025 7.0876 7.1477 7.4592 7.5280 7.9606 7.9868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5336 0.4342 ( 20728 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.1569 -9.1548 -8.6185 -8.6157 -7.6063 -7.6017 -7.4443 -7.4399 -5.2013 -5.1990 -4.4534 -4.4485 0.1741 0.1919 0.8018 0.8426 1.3967 1.4416 1.8128 1.8646 1.9223 2.0012 2.3605 2.4070 2.7232 2.7542 3.5610 3.5927 3.8088 3.8687 4.2048 4.2672 4.5414 4.5823 4.7100 4.7485 5.9955 6.0405 6.4668 6.5072 6.6973 6.7398 7.0960 7.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5336-0.6215 ( 20698 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.1109 -9.1088 -8.6642 -8.6615 -7.6282 -7.6244 -7.4604 -7.4559 -5.0554 -5.0533 -4.5693 -4.5661 0.3750 0.3842 0.8690 0.8793 1.2134 1.2910 1.6621 1.7241 2.0274 2.1009 2.1941 2.2757 2.8539 2.9047 3.4469 3.5172 3.8065 3.8387 4.1399 4.1706 4.5593 4.5999 4.8025 4.8520 5.9807 6.0099 6.4346 6.4523 6.8565 6.8908 7.2049 7.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5336-0.3576 ( 20730 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.4800 -9.4790 -8.3005 -8.2987 -7.6801 -7.6776 -7.3543 -7.3513 -4.9928 -4.9923 -4.1393 -4.1360 -0.1068 -0.0899 0.5800 0.6269 0.9904 1.0124 1.3081 1.3191 1.7885 1.8487 2.0630 2.1123 2.8566 2.8970 3.4626 3.5413 3.6862 3.7324 3.9622 4.0356 4.1955 4.2465 4.5400 4.6258 6.0774 6.0992 7.2941 7.3084 7.7825 7.8050 8.1203 8.1276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1766-0.0468 ( 20728 PWs) bands (ev): -40.5210 -40.5210 -40.5205 -40.5205 -9.8393 -9.8387 -7.8932 -7.8910 -7.6330 -7.6309 -7.2355 -7.2337 -5.0585 -5.0544 -3.4560 -3.4505 -0.7346 -0.7110 0.0577 0.0935 0.2153 0.2407 1.2451 1.2835 1.7836 1.8625 2.2683 2.3659 2.5561 2.6161 3.0186 3.0696 3.4395 3.4891 3.7309 3.7756 4.2632 4.3273 4.5393 4.5933 7.0835 7.1151 7.5570 7.5766 8.5949 8.6421 9.0804 9.1083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1766 0.2171 ( 20725 PWs) bands (ev): -40.5210 -40.5210 -40.5206 -40.5206 -9.7148 -9.7136 -8.1405 -8.1368 -7.5500 -7.5454 -7.2356 -7.2322 -5.1336 -5.1303 -3.7114 -3.7039 -0.2668 -0.2403 -0.0266 -0.0053 0.4483 0.4772 1.4523 1.5188 1.7718 1.8499 2.2473 2.3082 2.7376 2.8008 3.1261 3.1591 3.5586 3.6347 3.7108 3.7415 3.9590 4.0517 4.7061 4.7466 6.9938 6.9946 7.3646 7.4688 7.7311 7.8416 8.8824 8.9137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1766 0.4810 ( 20736 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.3274 -9.3255 -8.6931 -8.6900 -7.4487 -7.4431 -7.3116 -7.3065 -4.9795 -4.9762 -4.2545 -4.2485 0.0891 0.1100 0.5471 0.5913 1.0954 1.1442 1.2817 1.3369 1.6662 1.7292 2.1409 2.2199 3.0820 3.1200 3.3004 3.3989 3.5255 3.5980 3.9185 3.9886 4.0895 4.1576 4.4006 4.4545 6.3639 6.3750 6.9132 6.9822 7.4684 7.5310 8.0250 8.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1766-0.5747 ( 20735 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.2710 -9.2691 -8.7550 -8.7522 -7.4459 -7.4414 -7.3608 -7.3565 -4.7293 -4.7259 -4.4620 -4.4582 0.2482 0.2699 0.6322 0.6534 1.0250 1.0714 1.4141 1.4680 1.5705 1.6088 2.0016 2.0602 2.8246 2.9019 3.4231 3.4681 3.5631 3.5769 3.9649 3.9802 4.1292 4.1807 4.3735 4.4376 6.1177 6.1270 7.2676 7.2974 7.8281 7.8752 8.1683 8.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1766-0.3107 ( 20701 PWs) bands (ev): -40.5210 -40.5210 -40.5206 -40.5206 -9.6825 -9.6815 -8.1784 -8.1753 -7.5743 -7.5703 -7.2885 -7.2855 -4.9499 -4.9468 -3.8253 -3.8212 -0.3397 -0.3151 0.2373 0.2595 0.5677 0.5939 1.4549 1.5182 1.7908 1.8249 2.0939 2.1462 2.7002 2.7486 3.0286 3.0824 3.4159 3.4603 3.5384 3.5918 4.0763 4.2069 4.6213 4.6532 7.2615 7.3879 7.5616 7.6895 8.1908 8.2387 8.6268 8.6512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0902-0.0937 ( 20668 PWs) bands (ev): -40.5211 -40.5211 -40.5205 -40.5205 -9.8987 -9.8985 -7.7758 -7.7756 -7.6506 -7.6505 -7.3193 -7.3185 -4.8749 -4.8739 -3.2805 -3.2782 -0.6246 -0.6245 -0.5914 -0.5872 0.6086 0.6393 1.3614 1.3998 1.5659 1.5733 2.2061 2.2435 2.5818 2.6100 2.7161 2.7250 3.1263 3.1377 3.6811 3.6963 4.3667 4.3916 4.6057 4.6080 7.3742 7.3783 8.2652 8.3027 8.5490 8.5875 8.8565 8.8822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0902 0.1703 ( 20741 PWs) bands (ev): -40.5210 -40.5210 -40.5205 -40.5205 -9.7882 -9.7871 -8.1171 -8.1126 -7.4858 -7.4800 -7.2599 -7.2563 -5.0057 -5.0050 -3.5069 -3.5002 -0.3927 -0.3916 0.0011 0.0115 0.1449 0.1728 1.1646 1.1784 1.9407 2.0168 2.2277 2.2410 2.6087 2.6257 3.0217 3.0819 3.3913 3.5084 3.5748 3.5764 4.2349 4.3814 4.5339 4.5460 7.3143 7.3262 7.6702 7.6890 7.9121 7.9235 9.1016 9.1294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0902 0.4342 ( 20750 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.4094 -9.4074 -8.7121 -8.7087 -7.4072 -7.4009 -7.2635 -7.2580 -4.8574 -4.8542 -4.0040 -3.9971 -0.0313 -0.0225 0.3016 0.3260 0.5130 0.5170 1.2173 1.2804 1.7293 1.8231 2.4283 2.5116 2.8954 2.9064 3.3650 3.3797 3.5201 3.5572 3.8901 3.9293 4.0287 4.0309 4.2232 4.2686 6.5124 6.5177 6.8374 6.9011 7.5293 7.5959 8.4768 8.4813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0902-0.6215 ( 20712 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.3053 -9.3033 -8.8282 -8.8253 -7.3980 -7.3933 -7.3537 -7.3479 -4.4202 -4.4154 -4.3441 -4.3403 -0.1177 -0.1166 0.4125 0.4329 0.8241 0.8481 1.3936 1.4273 1.5011 1.5798 2.1361 2.2145 3.0130 3.1298 3.2668 3.2918 3.4172 3.4295 3.6335 3.6688 4.1064 4.1789 4.3684 4.4581 6.0263 6.0451 7.5236 7.5522 7.5650 7.5691 8.7434 8.7443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0902-0.3576 ( 20679 PWs) bands (ev): -40.5210 -40.5210 -40.5205 -40.5205 -9.7285 -9.7277 -8.1973 -8.1937 -7.4940 -7.4891 -7.3786 -7.3764 -4.6834 -4.6811 -3.6664 -3.6641 -0.5302 -0.5291 -0.1176 -0.1130 1.0038 1.0355 1.1587 1.1849 1.8230 1.8311 1.9906 2.0034 2.7101 2.7326 2.8654 2.8938 3.1806 3.2166 3.6055 3.7003 4.0670 4.1182 4.4218 4.4906 7.4068 7.4128 7.9013 7.9118 8.2536 8.2627 8.5596 8.6148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3570-0.1405 ( 20691 PWs) bands (ev): -40.5210 -40.5210 -40.5205 -40.5205 -9.7721 -9.7714 -7.9595 -7.9580 -7.6536 -7.6518 -7.3954 -7.3941 -4.7995 -4.7955 -3.4991 -3.4961 -0.7944 -0.7737 -0.0002 0.0193 0.8391 0.8912 1.2266 1.3064 1.5597 1.6176 2.3436 2.3685 2.7142 2.7431 2.9284 2.9912 3.2266 3.2832 3.5221 3.5627 4.0671 4.1197 4.4794 4.5668 7.1166 7.1451 8.1261 8.1647 8.3516 8.3911 8.7926 8.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3570 0.1234 ( 20713 PWs) bands (ev): -40.5210 -40.5210 -40.5206 -40.5206 -9.6677 -9.6663 -8.1614 -8.1573 -7.5900 -7.5852 -7.3399 -7.3364 -4.9807 -4.9775 -3.7452 -3.7384 -0.2763 -0.2540 0.2247 0.2515 0.4499 0.4765 1.5047 1.5591 1.8233 1.8856 2.3557 2.4062 2.5004 2.5484 3.0719 3.1445 3.2498 3.3415 3.6198 3.6882 4.0502 4.2000 4.5689 4.6187 7.2634 7.3140 7.7443 7.7569 7.9936 8.0412 8.5155 8.5498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3570 0.3873 ( 20726 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.3107 -9.3084 -8.6692 -8.6656 -7.4952 -7.4890 -7.3588 -7.3534 -4.9677 -4.9647 -4.2037 -4.1972 0.1668 0.1950 0.4861 0.5212 1.0473 1.0773 1.2606 1.3021 1.8533 1.9201 2.2370 2.3290 2.9681 3.0329 3.1657 3.1755 3.4831 3.6207 3.8347 3.8970 4.2603 4.2926 4.4628 4.5114 6.3576 6.3811 7.0049 7.0301 7.3257 7.3539 7.9840 8.0152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3570-0.6683 ( 20706 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.2147 -9.2124 -8.7699 -8.7668 -7.4803 -7.4774 -7.4504 -7.4467 -4.6724 -4.6701 -4.3949 -4.3923 0.1581 0.1826 0.5768 0.6049 1.0112 1.0818 1.3912 1.4705 1.8033 1.8590 2.1144 2.2186 2.8584 2.9411 3.0573 3.1422 3.5619 3.6141 3.9277 3.9959 4.2471 4.3147 4.5839 4.6456 5.9456 5.9652 7.1188 7.1375 7.3244 7.3323 8.1383 8.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3570-0.4044 ( 20686 PWs) bands (ev): -40.5210 -40.5210 -40.5206 -40.5206 -9.6109 -9.6099 -8.2223 -8.2192 -7.6098 -7.6059 -7.4433 -7.4403 -4.6845 -4.6822 -3.8774 -3.8749 -0.4074 -0.3864 0.2080 0.2286 1.0101 1.0695 1.2869 1.3682 1.7639 1.8221 2.1422 2.2048 2.7704 2.8699 2.9254 2.9759 3.2271 3.2713 3.5983 3.6757 4.0057 4.2027 4.4832 4.5192 7.1220 7.1953 7.5868 7.6976 7.8797 7.9339 8.4366 8.4846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7102 0.0468 ( 20713 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.5888 -9.5883 -8.2478 -8.2473 -7.6184 -7.6173 -7.3694 -7.3683 -4.8861 -4.8850 -3.8000 -3.7974 -0.5876 -0.5725 0.2815 0.2944 0.7018 0.7284 1.4011 1.4392 1.7072 1.7880 2.2389 2.3048 3.0565 3.1764 3.2170 3.2613 3.4706 3.5446 3.8160 3.8701 4.2673 4.3404 4.5703 4.7152 5.7981 5.8142 7.5018 7.5512 7.9039 7.9496 8.3303 8.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7102 0.3107 ( 20716 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.4720 -9.4707 -8.3006 -8.2989 -7.6794 -7.6771 -7.3762 -7.3733 -4.9995 -4.9977 -4.1216 -4.1174 -0.0066 0.0125 0.4266 0.4580 1.0665 1.1051 1.3421 1.3601 1.7721 1.8011 2.0154 2.0722 2.9375 3.0121 3.4455 3.5013 3.6283 3.6796 3.9918 4.0309 4.2599 4.3522 4.4612 4.5680 6.0560 6.0808 7.3256 7.3516 7.7104 7.7278 8.1788 8.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7102 0.5747 ( 20724 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.1285 -9.1261 -8.6301 -8.6269 -7.6350 -7.6303 -7.4710 -7.4666 -5.0457 -5.0431 -4.6013 -4.5964 0.5482 0.5846 0.8464 0.8957 1.2051 1.2368 1.5611 1.6045 1.9689 2.0160 2.1898 2.2153 3.1645 3.1989 3.3787 3.4522 3.6903 3.7678 3.8883 3.9637 4.6074 4.6541 4.7007 4.7579 6.0205 6.0707 6.5508 6.6070 6.9160 6.9496 7.2349 7.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7102-0.4810 ( 20725 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.1018 -9.0995 -8.6542 -8.6512 -7.6354 -7.6307 -7.4958 -7.4903 -5.0256 -5.0228 -4.5793 -4.5760 0.4384 0.4500 0.9239 0.9533 1.1134 1.1698 1.6250 1.6910 1.9685 2.0577 2.3584 2.4332 2.8090 2.8545 3.3992 3.5103 3.7764 3.8390 4.0413 4.1329 4.6190 4.6773 4.8400 4.8748 5.9543 5.9916 6.4333 6.4588 6.8260 6.8575 7.2345 7.2670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7102-0.2171 ( 20725 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.4555 -9.4544 -8.3097 -8.3082 -7.6834 -7.6818 -7.4160 -7.4130 -4.9497 -4.9481 -4.1015 -4.0963 -0.1033 -0.0842 0.4446 0.4747 0.8830 0.9190 1.4736 1.5571 1.7202 1.8070 2.3242 2.3798 2.8272 2.9189 3.2481 3.3845 3.5923 3.6590 4.0837 4.1269 4.3028 4.4009 4.6434 4.7372 5.9256 5.9362 7.0826 7.1237 7.3983 7.4474 7.9640 7.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4434-0.0000 ( 20723 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.6452 -9.6446 -8.1933 -8.1913 -7.6043 -7.6016 -7.2650 -7.2624 -5.0792 -5.0757 -3.7397 -3.7328 -0.5289 -0.5170 0.1747 0.2260 0.2951 0.3178 1.4743 1.5670 1.8481 1.9761 2.4910 2.5412 2.8138 2.8783 3.3819 3.4426 3.5690 3.7605 3.9323 3.9722 4.1424 4.1708 4.5625 4.6027 6.0102 6.0299 7.0456 7.1044 7.9380 8.0056 8.4979 8.4985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4434 0.2639 ( 20737 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.5129 -9.5118 -8.2706 -8.2686 -7.6596 -7.6574 -7.3100 -7.3068 -5.1249 -5.1219 -4.0659 -4.0600 0.0087 0.0346 0.1627 0.1898 0.9112 0.9501 1.4471 1.5257 1.7528 1.8266 2.3350 2.4100 2.9881 3.0520 3.2851 3.3659 3.6831 3.8057 4.0198 4.1098 4.2017 4.2467 4.5200 4.5919 6.1678 6.1827 7.1458 7.2099 7.4094 7.4662 7.9521 7.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4434 0.5278 ( 20719 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.1435 -9.1415 -8.6443 -8.6417 -7.6052 -7.6013 -7.4396 -7.4353 -5.0368 -5.0344 -4.6442 -4.6402 0.5095 0.5318 0.8793 0.8909 1.2401 1.2704 1.5117 1.5475 1.8773 1.9519 2.1941 2.2475 3.2266 3.2855 3.4425 3.5124 3.7358 3.8403 3.9281 3.9824 4.4865 4.4975 4.6490 4.7225 6.1013 6.1226 6.5686 6.6084 6.8918 6.9403 7.2268 7.2578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4434-0.5278 ( 20719 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.1435 -9.1415 -8.6443 -8.6417 -7.6052 -7.6013 -7.4396 -7.4353 -5.0368 -5.0344 -4.6442 -4.6402 0.5095 0.5318 0.8793 0.8909 1.2401 1.2704 1.5117 1.5475 1.8773 1.9519 2.1941 2.2475 3.2266 3.2855 3.4425 3.5124 3.7358 3.8403 3.9281 3.9824 4.4865 4.4975 4.6490 4.7225 6.1013 6.1226 6.5686 6.6084 6.8918 6.9403 7.2268 7.2578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4434-0.2639 ( 20737 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.5129 -9.5118 -8.2706 -8.2686 -7.6596 -7.6574 -7.3100 -7.3068 -5.1249 -5.1219 -4.0659 -4.0600 0.0087 0.0346 0.1627 0.1898 0.9112 0.9501 1.4471 1.5257 1.7528 1.8266 2.3350 2.4100 2.9881 3.0520 3.2851 3.3659 3.6831 3.8057 4.0198 4.1098 4.2017 4.2467 4.5200 4.5919 6.1678 6.1827 7.1458 7.2099 7.4094 7.4662 7.9521 7.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3532-0.0937 ( 20710 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.6234 -9.6228 -8.2229 -8.2215 -7.6041 -7.6025 -7.2982 -7.2967 -5.0015 -4.9986 -3.7900 -3.7863 -0.5708 -0.5584 0.2655 0.2814 0.6747 0.6941 1.2817 1.3257 1.8378 1.8710 2.3014 2.3611 2.8835 2.9269 3.2362 3.2947 3.6771 3.7221 3.8439 3.9295 4.1686 4.2127 4.4906 4.5625 5.9649 5.9822 7.7594 7.8169 8.1477 8.2141 8.6208 8.6764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3532 0.1703 ( 20736 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.5079 -9.5066 -8.2755 -8.2736 -7.6495 -7.6476 -7.3256 -7.3225 -5.1467 -5.1433 -4.0312 -4.0239 -0.0295 -0.0158 0.1644 0.1996 0.9282 0.9783 1.4031 1.4702 1.9537 2.0208 2.2813 2.3702 2.9663 3.0049 3.3006 3.3645 3.5955 3.7117 3.9778 4.0334 4.2278 4.3158 4.5494 4.6125 6.1777 6.2025 7.0876 7.1477 7.4592 7.5280 7.9606 7.9868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3532 0.4342 ( 20728 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.1569 -9.1548 -8.6185 -8.6157 -7.6063 -7.6017 -7.4443 -7.4399 -5.2013 -5.1990 -4.4534 -4.4485 0.1741 0.1919 0.8018 0.8426 1.3967 1.4416 1.8128 1.8646 1.9223 2.0012 2.3605 2.4070 2.7232 2.7542 3.5610 3.5927 3.8088 3.8687 4.2048 4.2672 4.5414 4.5823 4.7100 4.7485 5.9955 6.0405 6.4668 6.5072 6.6973 6.7398 7.0960 7.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3532-0.6215 ( 20698 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.1109 -9.1088 -8.6642 -8.6615 -7.6282 -7.6244 -7.4604 -7.4559 -5.0554 -5.0533 -4.5693 -4.5661 0.3750 0.3842 0.8690 0.8793 1.2134 1.2910 1.6621 1.7241 2.0274 2.1009 2.1941 2.2757 2.8539 2.9047 3.4469 3.5172 3.8065 3.8387 4.1399 4.1706 4.5593 4.5999 4.8025 4.8520 5.9807 6.0099 6.4346 6.4523 6.8565 6.8908 7.2049 7.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3532-0.3576 ( 20730 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.4800 -9.4790 -8.3005 -8.2987 -7.6801 -7.6776 -7.3543 -7.3513 -4.9928 -4.9923 -4.1393 -4.1360 -0.1068 -0.0899 0.5800 0.6269 0.9904 1.0124 1.3081 1.3191 1.7885 1.8487 2.0630 2.1123 2.8566 2.8970 3.4626 3.5413 3.6862 3.7324 3.9622 4.0356 4.1955 4.2465 4.5400 4.6258 6.0774 6.0992 7.2941 7.3084 7.7825 7.8050 8.1203 8.1276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0864-0.1405 ( 20691 PWs) bands (ev): -40.5210 -40.5210 -40.5205 -40.5205 -9.7721 -9.7714 -7.9595 -7.9580 -7.6536 -7.6518 -7.3954 -7.3941 -4.7995 -4.7955 -3.4991 -3.4961 -0.7944 -0.7737 -0.0002 0.0193 0.8391 0.8912 1.2266 1.3064 1.5597 1.6176 2.3436 2.3685 2.7142 2.7431 2.9284 2.9912 3.2266 3.2832 3.5221 3.5627 4.0671 4.1197 4.4794 4.5668 7.1166 7.1451 8.1261 8.1647 8.3516 8.3911 8.7926 8.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0864 0.1234 ( 20713 PWs) bands (ev): -40.5210 -40.5210 -40.5206 -40.5206 -9.6677 -9.6663 -8.1614 -8.1573 -7.5900 -7.5852 -7.3399 -7.3364 -4.9807 -4.9775 -3.7452 -3.7384 -0.2763 -0.2540 0.2247 0.2515 0.4499 0.4765 1.5047 1.5591 1.8233 1.8856 2.3557 2.4062 2.5004 2.5484 3.0719 3.1445 3.2498 3.3415 3.6198 3.6882 4.0502 4.2000 4.5689 4.6187 7.2634 7.3140 7.7443 7.7569 7.9936 8.0412 8.5155 8.5498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0864 0.3873 ( 20726 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.3107 -9.3084 -8.6692 -8.6656 -7.4952 -7.4890 -7.3588 -7.3534 -4.9677 -4.9647 -4.2037 -4.1972 0.1668 0.1950 0.4861 0.5212 1.0473 1.0773 1.2606 1.3021 1.8533 1.9201 2.2370 2.3290 2.9681 3.0329 3.1657 3.1755 3.4831 3.6207 3.8347 3.8970 4.2603 4.2926 4.4628 4.5114 6.3576 6.3811 7.0049 7.0301 7.3257 7.3539 7.9840 8.0152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0864-0.6683 ( 20706 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.2147 -9.2124 -8.7699 -8.7668 -7.4803 -7.4774 -7.4504 -7.4467 -4.6724 -4.6701 -4.3949 -4.3923 0.1581 0.1826 0.5768 0.6049 1.0112 1.0818 1.3912 1.4705 1.8033 1.8590 2.1144 2.2186 2.8584 2.9411 3.0573 3.1422 3.5619 3.6141 3.9277 3.9959 4.2471 4.3147 4.5839 4.6456 5.9456 5.9652 7.1188 7.1375 7.3244 7.3323 8.1383 8.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0864-0.4044 ( 20686 PWs) bands (ev): -40.5210 -40.5210 -40.5206 -40.5206 -9.6109 -9.6099 -8.2223 -8.2192 -7.6098 -7.6059 -7.4433 -7.4403 -4.6845 -4.6822 -3.8774 -3.8749 -0.4074 -0.3864 0.2080 0.2286 1.0101 1.0695 1.2869 1.3682 1.7639 1.8221 2.1422 2.2048 2.7704 2.8699 2.9254 2.9759 3.2271 3.2713 3.5983 3.6757 4.0057 4.2027 4.4832 4.5192 7.1220 7.1953 7.5868 7.6976 7.8797 7.9339 8.4366 8.4846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1804-0.1873 ( 20647 PWs) bands (ev): -40.5211 -40.5211 -40.5205 -40.5205 -9.8214 -9.8213 -7.8616 -7.8614 -7.6529 -7.6529 -7.5102 -7.5098 -4.5813 -4.5805 -3.2927 -3.2914 -0.7258 -0.7258 -0.5992 -0.5961 1.1408 1.1557 1.2823 1.3154 1.7261 1.7807 2.0172 2.0338 2.6625 2.6813 2.8239 2.8297 3.1776 3.1778 3.3584 3.3619 4.1661 4.1832 4.3980 4.4003 7.5091 7.5140 7.6458 7.6463 8.0581 8.0680 8.5070 8.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1804 0.0766 ( 20677 PWs) bands (ev): -40.5210 -40.5210 -40.5205 -40.5205 -9.7117 -9.7104 -8.1679 -8.1635 -7.5249 -7.5195 -7.4377 -7.4342 -4.7137 -4.7136 -3.5768 -3.5719 -0.4991 -0.4985 -0.0477 -0.0368 0.7819 0.8341 1.1605 1.1738 1.8121 1.8672 2.4235 2.4617 2.5085 2.5796 2.8634 2.9386 3.1014 3.1127 3.5065 3.5072 4.1209 4.1860 4.4871 4.5708 7.5438 7.5626 7.8537 7.8582 8.1501 8.1921 8.2940 8.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1804 0.3405 ( 20719 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.3523 -9.3499 -8.7319 -8.7282 -7.4371 -7.4306 -7.3697 -7.3639 -4.6818 -4.6790 -4.0898 -4.0843 0.0088 0.0100 0.5315 0.5594 0.6547 0.6606 1.0633 1.0911 1.7913 1.8395 2.3663 2.4512 2.7997 2.8340 3.0345 3.0416 3.4691 3.5229 3.8158 3.8211 4.1823 4.2284 4.2550 4.3706 6.4052 6.4242 7.3402 7.3489 7.9427 7.9466 8.5959 8.6083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1804-0.7151 ( 20712 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.2837 -9.2813 -8.8047 -8.8014 -7.4581 -7.4527 -7.4007 -7.3946 -4.4037 -4.4000 -4.2890 -4.2851 -0.1044 -0.1031 0.5582 0.5678 0.7414 0.7635 1.3779 1.4216 1.4844 1.5306 2.2273 2.3422 2.9708 2.9948 3.2267 3.2401 3.4727 3.4732 3.7542 3.7550 3.8383 3.8436 4.5443 4.6428 6.1667 6.1712 7.4594 7.4827 7.4877 7.5225 8.6562 8.6663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1804-0.4512 ( 20715 PWs) bands (ev): -40.5210 -40.5210 -40.5205 -40.5205 -9.6708 -9.6698 -8.2170 -8.2132 -7.5254 -7.5205 -7.5138 -7.5111 -4.5026 -4.5015 -3.6634 -3.6608 -0.5729 -0.5723 -0.0985 -0.0983 0.9606 0.9624 1.4138 1.4936 1.6689 1.6893 2.1414 2.2492 2.8055 2.8296 2.8919 2.9134 3.1862 3.1937 3.4597 3.5274 3.9375 3.9969 4.3503 4.4505 7.3038 7.3102 7.7475 7.7866 7.9937 7.9971 8.2805 8.3088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8869 0.0000 ( 20673 PWs) bands (ev): -40.5210 -40.5210 -40.5205 -40.5205 -9.7270 -9.7264 -7.9956 -7.9946 -7.6642 -7.6629 -7.4987 -7.4982 -4.6348 -4.6312 -3.5106 -3.5096 -0.8101 -0.7905 -0.0364 -0.0203 0.9982 1.0399 1.1820 1.2547 1.5922 1.6580 2.5092 2.5657 2.6394 2.7841 2.9130 2.9726 3.2610 3.3289 3.4124 3.4627 4.0176 4.1151 4.3302 4.4368 7.0888 7.1122 7.5889 7.6374 7.9934 8.0025 8.5150 8.5632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8869 0.2639 ( 20710 PWs) bands (ev): -40.5210 -40.5210 -40.5206 -40.5206 -9.6007 -9.5994 -8.2115 -8.2078 -7.6228 -7.6185 -7.4723 -7.4693 -4.6999 -4.6975 -3.8412 -3.8374 -0.3617 -0.3439 0.2403 0.2586 1.0100 1.0785 1.1561 1.1877 1.8253 1.8918 2.3273 2.3907 2.5516 2.6867 2.9395 2.9862 3.2729 3.3228 3.6005 3.6187 4.0816 4.2754 4.4524 4.5078 7.1031 7.1411 7.6751 7.7136 7.8932 7.9081 8.2402 8.2777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8869 0.5278 ( 20723 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.2408 -9.2383 -8.7200 -8.7164 -7.5101 -7.5046 -7.4463 -7.4412 -4.7026 -4.6992 -4.3969 -4.3922 0.3290 0.3461 0.7865 0.8482 0.9336 0.9451 1.2188 1.2755 1.7273 1.7437 2.1019 2.1928 2.7293 2.7930 3.2436 3.2867 3.5591 3.6429 3.8362 3.9386 4.2189 4.2613 4.5030 4.5730 6.1667 6.1909 7.1805 7.2076 7.7503 7.7802 8.1326 8.1509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8869-0.5278 ( 20723 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.2408 -9.2383 -8.7200 -8.7164 -7.5101 -7.5046 -7.4463 -7.4412 -4.7026 -4.6992 -4.3969 -4.3922 0.3290 0.3461 0.7865 0.8482 0.9336 0.9451 1.2188 1.2755 1.7273 1.7437 2.1019 2.1928 2.7293 2.7930 3.2436 3.2867 3.5591 3.6429 3.8362 3.9386 4.2189 4.2613 4.5030 4.5730 6.1667 6.1909 7.1805 7.2076 7.7503 7.7802 8.1326 8.1509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8869-0.2639 ( 20710 PWs) bands (ev): -40.5210 -40.5210 -40.5206 -40.5206 -9.6007 -9.5994 -8.2115 -8.2078 -7.6228 -7.6185 -7.4723 -7.4693 -4.6999 -4.6975 -3.8412 -3.8374 -0.3617 -0.3439 0.2403 0.2586 1.0100 1.0785 1.1561 1.1877 1.8253 1.8918 2.3273 2.3907 2.5516 2.6867 2.9395 2.9862 3.2729 3.3228 3.6005 3.6187 4.0816 4.2754 4.4524 4.5078 7.1031 7.1411 7.6751 7.7136 7.8932 7.9081 8.2402 8.2777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6200-0.0468 ( 20713 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.5888 -9.5883 -8.2478 -8.2473 -7.6184 -7.6173 -7.3694 -7.3683 -4.8861 -4.8850 -3.8000 -3.7974 -0.5876 -0.5725 0.2815 0.2944 0.7018 0.7284 1.4011 1.4392 1.7072 1.7880 2.2389 2.3048 3.0565 3.1764 3.2170 3.2613 3.4706 3.5446 3.8160 3.8701 4.2673 4.3404 4.5703 4.7152 5.7981 5.8142 7.5018 7.5512 7.9039 7.9496 8.3303 8.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6200 0.2171 ( 20725 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.4555 -9.4544 -8.3097 -8.3082 -7.6834 -7.6818 -7.4160 -7.4130 -4.9497 -4.9481 -4.1015 -4.0963 -0.1033 -0.0842 0.4446 0.4747 0.8830 0.9190 1.4736 1.5571 1.7202 1.8070 2.3242 2.3798 2.8272 2.9189 3.2481 3.3845 3.5923 3.6590 4.0837 4.1269 4.3028 4.4009 4.6434 4.7372 5.9256 5.9362 7.0826 7.1237 7.3983 7.4474 7.9640 7.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6200 0.4810 ( 20725 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.1018 -9.0995 -8.6542 -8.6512 -7.6354 -7.6307 -7.4958 -7.4903 -5.0256 -5.0228 -4.5793 -4.5760 0.4384 0.4500 0.9239 0.9533 1.1134 1.1698 1.6250 1.6910 1.9685 2.0577 2.3584 2.4332 2.8090 2.8545 3.3992 3.5103 3.7764 3.8390 4.0413 4.1329 4.6190 4.6773 4.8400 4.8748 5.9543 5.9916 6.4333 6.4588 6.8260 6.8575 7.2345 7.2670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6200-0.5747 ( 20724 PWs) bands (ev): -40.5208 -40.5208 -40.5207 -40.5207 -9.1285 -9.1261 -8.6301 -8.6269 -7.6350 -7.6303 -7.4710 -7.4666 -5.0457 -5.0431 -4.6013 -4.5964 0.5482 0.5846 0.8464 0.8957 1.2051 1.2368 1.5611 1.6045 1.9689 2.0160 2.1898 2.2153 3.1645 3.1989 3.3787 3.4522 3.6903 3.7678 3.8883 3.9637 4.6074 4.6541 4.7007 4.7579 6.0205 6.0707 6.5508 6.6070 6.9160 6.9496 7.2349 7.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6200-0.3107 ( 20716 PWs) bands (ev): -40.5209 -40.5209 -40.5207 -40.5207 -9.4720 -9.4707 -8.3006 -8.2989 -7.6794 -7.6771 -7.3762 -7.3733 -4.9995 -4.9977 -4.1216 -4.1174 -0.0066 0.0125 0.4266 0.4580 1.0665 1.1051 1.3421 1.3601 1.7721 1.8011 2.0154 2.0722 2.9375 3.0121 3.4455 3.5013 3.6283 3.6796 3.9918 4.0309 4.2599 4.3522 4.4612 4.5680 6.0560 6.0808 7.3256 7.3517 7.7104 7.7278 8.1789 8.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4226 ev ! total energy = -146.59816275 Ry Harris-Foulkes estimate = -146.59816275 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.05198085 Ry hartree contribution = 17.63736221 Ry xc contribution = -46.75177122 Ry ewald contribution = -108.43177289 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file LiAsSe2.save init_run : 22.07s CPU 31.50s WALL ( 1 calls) electrons : 424.44s CPU 432.54s WALL ( 1 calls) Called by init_run: wfcinit : 17.12s CPU 18.60s WALL ( 1 calls) potinit : 0.56s CPU 1.91s WALL ( 1 calls) Called by electrons: c_bands : 353.55s CPU 358.61s WALL ( 11 calls) sum_band : 69.13s CPU 69.82s WALL ( 11 calls) v_of_rho : 0.53s CPU 1.43s WALL ( 11 calls) v_h : 0.02s CPU 0.03s WALL ( 11 calls) v_xc : 0.50s CPU 0.95s WALL ( 11 calls) newd : 1.02s CPU 1.22s WALL ( 11 calls) mix_rho : 0.44s CPU 1.65s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.89s CPU 1.19s WALL ( 1449 calls) cegterg : 345.00s CPU 349.86s WALL ( 693 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.50s WALL ( 693 calls) addusdens : 0.54s CPU 0.54s WALL ( 11 calls) Called by *egterg: h_psi : 276.47s CPU 279.03s WALL ( 2641 calls) s_psi : 8.07s CPU 8.17s WALL ( 2641 calls) g_psi : 0.60s CPU 0.63s WALL ( 1885 calls) cdiaghg : 26.08s CPU 25.83s WALL ( 2515 calls) cegterg:over : 19.28s CPU 18.65s WALL ( 1885 calls) cegterg:upda : 7.57s CPU 8.28s WALL ( 1885 calls) cegterg:last : 3.89s CPU 4.18s WALL ( 693 calls) Called by h_psi: h_psi:vloc : 253.97s CPU 255.55s WALL ( 2641 calls) h_psi:vnl : 21.53s CPU 22.33s WALL ( 2641 calls) add_vuspsi : 7.02s CPU 8.03s WALL ( 2641 calls) General routines calbec : 19.81s CPU 19.25s WALL ( 3334 calls) fft : 0.99s CPU 2.44s WALL ( 211 calls) fftw : 282.96s CPU 284.33s WALL ( 406664 calls) Parallel routines fft_scatter : 110.44s CPU 113.32s WALL ( 406875 calls) PWSCF : 7m49.42s CPU 8m51.61s WALL This run was terminated on: 3:45:17 31Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=