Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:16:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 64 17 4676 4676 661 Max 65 65 18 4685 4685 667 Sum 4625 4625 1255 336823 336823 47709 bravais-lattice index = 14 lattice parameter (alat) = 11.9022 a.u. unit-cell volume = 2385.1026 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.902231 celldm(2)= 0.994834 celldm(3)= 1.732957 celldm(4)= 0.571633 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.994834 0.000000 ) a(3) = ( 0.000000 0.990615 1.421908 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.005193 -0.700298 ) b(3) = ( 0.000000 0.000000 0.703280 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Li read from file: /users/gautes/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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2344268), wk = 0.0333333 k( 3) = ( 0.0000000 0.2010386 -0.1400596), wk = 0.0333333 k( 4) = ( 0.0000000 0.2010386 0.0943672), wk = 0.0333333 k( 5) = ( 0.0000000 0.2010386 -0.3744864), wk = 0.0333333 k( 6) = ( 0.0000000 0.4020773 -0.2801192), wk = 0.0333333 k( 7) = ( 0.0000000 0.4020773 -0.0456924), wk = 0.0333333 k( 8) = ( 0.0000000 0.4020773 -0.5145460), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2344268), wk = 0.0333333 k( 11) = ( 0.2500000 0.2010386 -0.1400596), wk = 0.0333333 k( 12) = ( 0.2500000 0.2010386 0.0943672), wk = 0.0333333 k( 13) = ( 0.2500000 0.2010386 -0.3744864), wk = 0.0333333 k( 14) = ( 0.2500000 0.4020773 -0.2801192), wk = 0.0333333 k( 15) = ( 0.2500000 0.4020773 -0.0456924), wk = 0.0333333 k( 16) = ( 0.2500000 0.4020773 -0.5145460), wk = 0.0333333 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2344268), wk = 0.0333333 k( 19) = ( -0.5000000 0.2010386 -0.1400596), wk = 0.0333333 k( 20) = ( -0.5000000 0.2010386 0.0943672), wk = 0.0333333 k( 21) = ( -0.5000000 0.2010386 -0.3744864), wk = 0.0333333 k( 22) = ( -0.5000000 0.4020773 -0.2801192), wk = 0.0333333 k( 23) = ( -0.5000000 0.4020773 -0.0456924), wk = 0.0333333 k( 24) = ( -0.5000000 0.4020773 -0.5145460), wk = 0.0333333 k( 25) = ( 0.2500000 -0.0000000 -0.2344268), wk = 0.0333333 k( 26) = ( 0.2500000 -0.2010386 0.1400596), wk = 0.0333333 k( 27) = ( 0.2500000 -0.2010386 -0.0943672), wk = 0.0333333 k( 28) = ( 0.2500000 -0.2010386 0.3744864), wk = 0.0333333 k( 29) = ( 0.2500000 -0.4020773 0.2801192), wk = 0.0333333 k( 30) = ( 0.2500000 -0.4020773 0.0456924), wk = 0.0333333 k( 31) = ( 0.2500000 -0.4020773 0.5145460), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0333333 k( 11) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0333333 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0333333 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0333333 k( 17) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 k( 25) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0333333 k( 26) = ( 0.2500000 -0.2000000 -0.0000000), wk = 0.0333333 k( 27) = ( 0.2500000 -0.2000000 -0.3333333), wk = 0.0333333 k( 28) = ( 0.2500000 -0.2000000 0.3333333), wk = 0.0333333 k( 29) = ( 0.2500000 -0.4000000 -0.0000000), wk = 0.0333333 k( 30) = ( 0.2500000 -0.4000000 -0.3333333), wk = 0.0333333 k( 31) = ( 0.2500000 -0.4000000 0.3333333), wk = 0.0333333 Dense grid: 336823 G-vectors FFT dimensions: ( 80, 80, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.93 Mb ( 1196, 106) NL pseudopotentials 2.55 Mb ( 598, 280) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4677) G-vector shells 0.03 Mb ( 4544) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.74 Mb ( 1196, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.91 Mb ( 280, 2, 106) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 87.94454, renormalised to 88.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 21.6 secs per-process dynamical memory: 98.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 55.5 secs total energy = -397.52444543 Ry Harris-Foulkes estimate = -401.05344938 Ry estimated scf accuracy < 4.37575209 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 4.5 total cpu time spent up to now is 92.5 secs total energy = -396.12643897 Ry Harris-Foulkes estimate = -403.05401279 Ry estimated scf accuracy < 18.87087163 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 3.0 total cpu time spent up to now is 127.5 secs total energy = -399.90537962 Ry Harris-Foulkes estimate = -399.97007561 Ry estimated scf accuracy < 0.53087501 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-04, avg # of iterations = 1.6 total cpu time spent up to now is 154.9 secs total energy = -399.71062782 Ry Harris-Foulkes estimate = -399.91107053 Ry estimated scf accuracy < 0.38232966 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 3.1 total cpu time spent up to now is 187.9 secs total energy = -399.78724532 Ry Harris-Foulkes estimate = -399.79330399 Ry estimated scf accuracy < 0.02203528 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 6.6 total cpu time spent up to now is 227.9 secs total energy = -399.78941360 Ry Harris-Foulkes estimate = -399.79073140 Ry estimated scf accuracy < 0.00191137 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 6.1 total cpu time spent up to now is 272.9 secs total energy = -399.78984934 Ry Harris-Foulkes estimate = -399.79043483 Ry estimated scf accuracy < 0.00158015 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 2.1 total cpu time spent up to now is 302.3 secs total energy = -399.79009353 Ry Harris-Foulkes estimate = -399.79010308 Ry estimated scf accuracy < 0.00003029 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-08, avg # of iterations = 3.0 total cpu time spent up to now is 336.8 secs total energy = -399.79010043 Ry Harris-Foulkes estimate = -399.79010387 Ry estimated scf accuracy < 0.00001412 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 367.4 secs total energy = -399.79010197 Ry Harris-Foulkes estimate = -399.79010205 Ry estimated scf accuracy < 0.00000033 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-10, avg # of iterations = 3.0 total cpu time spent up to now is 403.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 42107 PWs) bands (ev): -41.7843 -41.7843 -41.7835 -41.7835 -41.7808 -41.7808 -41.7804 -41.7804 -41.6966 -41.6966 -41.6965 -41.6965 -41.6923 -41.6923 -41.6919 -41.6919 -41.6746 -41.6746 -41.6742 -41.6742 -41.6680 -41.6680 -41.6676 -41.6676 -12.2704 -12.2704 -12.0909 -12.0909 -11.8914 -11.8914 -11.8368 -11.8368 -11.7876 -11.7876 -11.7372 -11.7372 -7.4440 -7.4440 -7.4261 -7.4261 -1.5501 -1.5501 -1.4473 -1.4473 -1.1476 -1.1476 -0.9542 -0.9542 -0.7895 -0.7895 -0.6912 -0.6912 -0.6696 -0.6696 -0.5975 -0.5975 -0.5188 -0.5188 -0.5178 -0.5178 -0.0097 -0.0097 0.0121 0.0121 0.1831 0.1831 0.2505 0.2505 0.3590 0.3590 0.4411 0.4411 0.5352 0.5352 0.6043 0.6043 2.7856 2.7856 2.9661 2.9661 3.0076 3.0076 3.0267 3.0267 3.1433 3.1433 3.1807 3.1807 5.4962 5.4962 6.2240 6.2240 6.8103 6.8103 6.8379 6.8379 7.3996 7.3996 7.7666 7.7666 7.8996 7.8996 8.2717 8.2717 8.5603 8.5603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2344 ( 42071 PWs) bands (ev): -41.7841 -41.7841 -41.7837 -41.7837 -41.7807 -41.7807 -41.7805 -41.7805 -41.6966 -41.6966 -41.6965 -41.6965 -41.6922 -41.6922 -41.6920 -41.6920 -41.6745 -41.6745 -41.6743 -41.6743 -41.6679 -41.6679 -41.6677 -41.6677 -12.2371 -12.2371 -12.1535 -12.1535 -11.8361 -11.8361 -11.8237 -11.8237 -11.8003 -11.8003 -11.7639 -11.7639 -7.4395 -7.4395 -7.4305 -7.4305 -1.4692 -1.4692 -1.3668 -1.3668 -1.2675 -1.2675 -1.1581 -1.1581 -0.8032 -0.8032 -0.7814 -0.7814 -0.5163 -0.5163 -0.4560 -0.4560 -0.3487 -0.3487 -0.2860 -0.2860 -0.1558 -0.1558 -0.0620 -0.0620 0.0479 0.0479 0.1021 0.1021 0.3733 0.3733 0.4099 0.4099 0.5799 0.5799 0.6046 0.6046 2.7766 2.7766 2.8575 2.8575 2.9814 2.9814 2.9959 2.9959 3.1294 3.1294 3.1515 3.1515 6.0046 6.0046 6.7435 6.7435 6.8961 6.8961 7.1981 7.1981 7.3725 7.3725 7.5524 7.5524 7.8293 7.8293 8.1127 8.1127 8.4482 8.4483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010-0.1401 ( 42099 PWs) bands (ev): -41.7841 -41.7841 -41.7837 -41.7837 -41.7807 -41.7807 -41.7805 -41.7805 -41.6966 -41.6966 -41.6963 -41.6963 -41.6924 -41.6924 -41.6920 -41.6920 -41.6746 -41.6746 -41.6742 -41.6742 -41.6681 -41.6681 -41.6677 -41.6677 -12.2362 -12.2362 -12.1205 -12.1205 -11.8621 -11.8621 -11.8341 -11.8341 -11.8033 -11.8033 -11.7621 -11.7621 -7.4429 -7.4429 -7.4306 -7.4306 -1.4814 -1.4814 -1.3311 -1.3311 -1.2197 -1.2197 -1.1082 -1.1082 -0.8833 -0.8833 -0.8253 -0.8253 -0.6318 -0.6318 -0.5569 -0.5569 -0.4229 -0.4229 -0.2897 -0.2897 -0.0641 -0.0641 0.0616 0.0616 0.0890 0.0890 0.2422 0.2422 0.3432 0.3432 0.4107 0.4107 0.5634 0.5634 0.5956 0.5956 2.8440 2.8440 2.9036 2.9036 2.9612 2.9612 3.0008 3.0008 3.1052 3.1052 3.1639 3.1639 6.0155 6.0155 6.6485 6.6485 6.9091 6.9091 7.0702 7.0702 7.5320 7.5320 7.8760 7.8760 7.8817 7.8817 8.3671 8.3671 8.5104 8.5104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010 0.0944 ( 42111 PWs) bands (ev): -41.7842 -41.7842 -41.7836 -41.7836 -41.7808 -41.7808 -41.7804 -41.7804 -41.6965 -41.6965 -41.6964 -41.6964 -41.6923 -41.6923 -41.6921 -41.6921 -41.6745 -41.6745 -41.6743 -41.6743 -41.6680 -41.6680 -41.6678 -41.6678 -12.2441 -12.2441 -12.1055 -12.1055 -11.8762 -11.8762 -11.8364 -11.8364 -11.7996 -11.7996 -11.7563 -11.7563 -7.4433 -7.4433 -7.4303 -7.4303 -1.4878 -1.4878 -1.3412 -1.3412 -1.2111 -1.2111 -1.0714 -1.0714 -0.9075 -0.9075 -0.8278 -0.8278 -0.6481 -0.6481 -0.5693 -0.5693 -0.4398 -0.4398 -0.3222 -0.3222 -0.0221 -0.0221 0.0358 0.0358 0.1169 0.1169 0.2504 0.2504 0.3781 0.3781 0.4258 0.4258 0.5503 0.5503 0.6093 0.6093 2.8279 2.8279 2.8995 2.8995 2.9424 2.9424 3.0158 3.0158 3.1433 3.1433 3.1537 3.1537 5.9167 5.9167 6.5384 6.5384 7.0298 7.0298 7.1563 7.1563 7.5349 7.5349 7.6226 7.6226 7.9791 7.9791 8.2924 8.2924 8.4248 8.4248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010-0.3745 ( 42089 PWs) bands (ev): -41.7841 -41.7841 -41.7838 -41.7838 -41.7807 -41.7807 -41.7804 -41.7804 -41.6966 -41.6966 -41.6964 -41.6964 -41.6923 -41.6923 -41.6921 -41.6921 -41.6745 -41.6745 -41.6743 -41.6743 -41.6680 -41.6680 -41.6678 -41.6678 -12.1953 -12.1953 -12.1756 -12.1756 -11.8319 -11.8319 -11.8208 -11.8208 -11.8034 -11.8034 -11.7917 -11.7917 -7.4371 -7.4371 -7.4364 -7.4364 -1.3728 -1.3728 -1.3431 -1.3431 -1.2309 -1.2309 -1.1858 -1.1858 -0.9198 -0.9198 -0.8899 -0.8899 -0.4877 -0.4877 -0.4295 -0.4295 -0.2836 -0.2836 -0.2390 -0.2390 -0.1586 -0.1586 -0.1102 -0.1102 0.0345 0.0345 0.0696 0.0696 0.3570 0.3570 0.3853 0.3853 0.5957 0.5957 0.6299 0.6299 2.8301 2.8301 2.8617 2.8617 2.9418 2.9418 3.0333 3.0333 3.1004 3.1004 3.1571 3.1571 6.4855 6.4855 6.7336 6.7336 7.2293 7.2293 7.4524 7.4524 7.6775 7.6775 7.6833 7.6833 7.9406 7.9406 8.0264 8.0264 8.2860 8.2860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4021-0.2801 ( 42128 PWs) bands (ev): -41.7840 -41.7840 -41.7837 -41.7837 -41.7808 -41.7808 -41.7804 -41.7804 -41.6964 -41.6964 -41.6960 -41.6960 -41.6927 -41.6927 -41.6922 -41.6922 -41.6745 -41.6745 -41.6741 -41.6741 -41.6682 -41.6682 -41.6678 -41.6678 -12.1663 -12.1663 -12.1562 -12.1562 -11.8519 -11.8519 -11.8506 -11.8506 -11.8045 -11.8045 -11.7951 -11.7951 -7.4411 -7.4411 -7.4380 -7.4380 -1.3745 -1.3745 -1.2942 -1.2942 -1.1116 -1.1116 -1.0658 -1.0658 -1.0039 -1.0039 -0.9136 -0.9136 -0.6613 -0.6613 -0.6084 -0.6084 -0.3567 -0.3567 -0.2693 -0.2693 -0.2291 -0.2291 -0.1789 -0.1789 0.2144 0.2144 0.2689 0.2689 0.3574 0.3574 0.4240 0.4240 0.6131 0.6131 0.6644 0.6644 2.8621 2.8621 2.8672 2.8672 2.9211 2.9211 3.0562 3.0562 3.0795 3.0795 3.1723 3.1723 6.9429 6.9429 7.0411 7.0411 7.4985 7.4985 7.5356 7.5356 8.0549 8.0549 8.0831 8.0831 8.2928 8.2929 8.3750 8.3750 8.3880 8.3880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4021-0.0457 ( 42129 PWs) bands (ev): -41.7840 -41.7840 -41.7838 -41.7838 -41.7806 -41.7806 -41.7806 -41.7806 -41.6963 -41.6963 -41.6962 -41.6962 -41.6926 -41.6926 -41.6923 -41.6923 -41.6744 -41.6744 -41.6742 -41.6742 -41.6681 -41.6681 -41.6679 -41.6679 -12.1904 -12.1904 -12.1325 -12.1325 -11.8546 -11.8546 -11.8285 -11.8285 -11.8257 -11.8257 -11.7925 -11.7925 -7.4425 -7.4425 -7.4367 -7.4367 -1.3941 -1.3941 -1.2837 -1.2837 -1.2092 -1.2092 -1.1552 -1.1552 -1.0451 -1.0451 -0.9878 -0.9878 -0.6186 -0.6186 -0.4604 -0.4604 -0.3634 -0.3634 -0.2028 -0.2028 -0.0655 -0.0655 0.0709 0.0709 0.0914 0.0914 0.2608 0.2608 0.3375 0.3375 0.3750 0.3750 0.5780 0.5780 0.6104 0.6104 2.8889 2.8889 2.8987 2.8987 2.9769 2.9769 2.9870 2.9870 3.1142 3.1142 3.1437 3.1437 6.5109 6.5109 6.7516 6.7516 7.1441 7.1441 7.1678 7.1678 7.9605 7.9605 8.0435 8.0435 8.1106 8.1106 8.3088 8.3088 8.3407 8.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4021-0.5145 ( 42143 PWs) bands (ev): -41.7841 -41.7841 -41.7837 -41.7837 -41.7808 -41.7808 -41.7804 -41.7804 -41.6963 -41.6963 -41.6961 -41.6961 -41.6925 -41.6925 -41.6923 -41.6923 -41.6744 -41.6744 -41.6742 -41.6742 -41.6681 -41.6681 -41.6679 -41.6679 -12.1848 -12.1848 -12.1365 -12.1365 -11.8648 -11.8648 -11.8329 -11.8329 -11.8141 -11.8141 -11.7914 -11.7914 -7.4409 -7.4409 -7.4382 -7.4382 -1.3677 -1.3677 -1.3076 -1.3076 -1.1328 -1.1328 -1.0938 -1.0938 -1.0420 -1.0420 -0.9717 -0.9717 -0.6026 -0.6026 -0.5701 -0.5701 -0.3289 -0.3289 -0.2603 -0.2603 -0.1992 -0.1992 -0.0992 -0.0992 0.1819 0.1819 0.2894 0.2894 0.3588 0.3588 0.4048 0.4048 0.6024 0.6024 0.6422 0.6422 2.8681 2.8681 2.8814 2.8814 2.9185 2.9185 3.0425 3.0425 3.0921 3.0921 3.1697 3.1697 6.7061 6.7061 7.0499 7.0499 7.3609 7.3609 7.4337 7.4337 7.8842 7.8842 8.0169 8.0169 8.1462 8.1462 8.1932 8.1932 8.3880 8.3880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 42102 PWs) bands (ev): -41.7842 -41.7842 -41.7836 -41.7836 -41.7808 -41.7808 -41.7804 -41.7804 -41.6965 -41.6965 -41.6964 -41.6964 -41.6922 -41.6922 -41.6918 -41.6918 -41.6747 -41.6747 -41.6744 -41.6744 -41.6681 -41.6681 -41.6677 -41.6677 -12.2305 -12.2305 -12.0903 -12.0903 -11.8765 -11.8765 -11.8539 -11.8539 -11.8018 -11.8018 -11.7687 -11.7687 -7.4428 -7.4428 -7.4300 -7.4300 -1.4253 -1.4253 -1.3725 -1.3725 -1.2297 -1.2297 -1.1312 -1.1312 -0.8838 -0.8838 -0.8150 -0.8150 -0.6898 -0.6898 -0.6539 -0.6539 -0.3290 -0.3290 -0.2672 -0.2672 -0.1007 -0.1007 0.0185 0.0185 0.1695 0.1695 0.3087 0.3087 0.3741 0.3741 0.4610 0.4610 0.5209 0.5209 0.5820 0.5820 2.8464 2.8464 2.9493 2.9493 2.9659 2.9659 3.0138 3.0138 3.0853 3.0853 3.1153 3.1153 6.0856 6.0856 6.6068 6.6068 7.0277 7.0277 7.1069 7.1069 7.5850 7.5850 7.7730 7.7730 8.1106 8.1106 8.2663 8.2663 8.5755 8.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2344 ( 42075 PWs) bands (ev): -41.7841 -41.7841 -41.7838 -41.7838 -41.7807 -41.7807 -41.7805 -41.7805 -41.6965 -41.6965 -41.6965 -41.6965 -41.6921 -41.6921 -41.6919 -41.6919 -41.6746 -41.6746 -41.6745 -41.6745 -41.6680 -41.6680 -41.6678 -41.6678 -12.2025 -12.2025 -12.1352 -12.1352 -11.8542 -11.8542 -11.8306 -11.8306 -11.8160 -11.8160 -11.7837 -11.7837 -7.4395 -7.4395 -7.4331 -7.4331 -1.3729 -1.3729 -1.3107 -1.3107 -1.2496 -1.2496 -1.1595 -1.1595 -0.9606 -0.9606 -0.9147 -0.9147 -0.5994 -0.5994 -0.4716 -0.4716 -0.3123 -0.3123 -0.2534 -0.2534 -0.1244 -0.1244 0.0065 0.0065 0.1298 0.1298 0.2521 0.2521 0.3225 0.3225 0.3516 0.3516 0.5240 0.5240 0.5787 0.5787 2.8536 2.8536 2.8951 2.8951 2.9621 2.9621 2.9890 2.9890 3.1169 3.1169 3.1443 3.1443 6.4193 6.4193 6.9692 6.9692 7.1325 7.1325 7.4257 7.4257 7.5485 7.5485 7.8548 7.8548 8.0362 8.0362 8.1647 8.1647 8.2339 8.2339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2010-0.1401 ( 42092 PWs) bands (ev): -41.7840 -41.7840 -41.7838 -41.7838 -41.7807 -41.7807 -41.7805 -41.7805 -41.6964 -41.6964 -41.6963 -41.6963 -41.6923 -41.6923 -41.6920 -41.6920 -41.6746 -41.6746 -41.6743 -41.6743 -41.6681 -41.6681 -41.6678 -41.6678 -12.1995 -12.1995 -12.1061 -12.1061 -11.8621 -11.8621 -11.8516 -11.8516 -11.8140 -11.8140 -11.7918 -11.7918 -7.4425 -7.4425 -7.4338 -7.4338 -1.4574 -1.4574 -1.3059 -1.3059 -1.2441 -1.2441 -1.1851 -1.1851 -1.0335 -1.0335 -0.8777 -0.8777 -0.6695 -0.6695 -0.4693 -0.4693 -0.2945 -0.2945 -0.1357 -0.1357 -0.0854 -0.0854 0.0103 0.0103 0.1311 0.1311 0.2926 0.2926 0.3764 0.3764 0.4137 0.4137 0.5418 0.5418 0.5890 0.5890 2.8746 2.8746 2.9150 2.9150 2.9645 2.9645 2.9802 2.9802 3.0875 3.0875 3.1278 3.1278 6.4426 6.4426 6.8798 6.8798 6.9948 6.9948 7.0909 7.0909 7.6499 7.6499 7.8899 7.8899 7.9819 7.9819 8.1734 8.1734 8.4193 8.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2010 0.0944 ( 42104 PWs) bands (ev): -41.7841 -41.7841 -41.7837 -41.7837 -41.7808 -41.7808 -41.7804 -41.7804 -41.6964 -41.6964 -41.6963 -41.6963 -41.6922 -41.6922 -41.6920 -41.6920 -41.6746 -41.6746 -41.6744 -41.6744 -41.6680 -41.6680 -41.6679 -41.6679 -12.2061 -12.2061 -12.0953 -12.0953 -11.8655 -11.8655 -11.8598 -11.8598 -11.8111 -11.8111 -11.7873 -11.7873 -7.4428 -7.4428 -7.4336 -7.4336 -1.4514 -1.4514 -1.3063 -1.3063 -1.2537 -1.2537 -1.1941 -1.1941 -1.0372 -1.0372 -0.8733 -0.8733 -0.6964 -0.6964 -0.4406 -0.4406 -0.3138 -0.3138 -0.1577 -0.1577 -0.0800 -0.0800 0.0089 0.0089 0.1222 0.1222 0.3231 0.3231 0.4046 0.4046 0.4449 0.4449 0.5351 0.5351 0.6023 0.6023 2.8508 2.8508 2.8924 2.8924 2.9368 2.9368 3.0014 3.0014 3.0987 3.0987 3.1335 3.1335 6.4023 6.4023 6.9125 6.9125 6.9916 6.9916 7.1045 7.1045 7.5527 7.5527 7.7505 7.7505 8.0814 8.0814 8.2144 8.2144 8.5963 8.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2010-0.3745 ( 42082 PWs) bands (ev): -41.7840 -41.7840 -41.7838 -41.7838 -41.7807 -41.7807 -41.7805 -41.7805 -41.6964 -41.6964 -41.6963 -41.6963 -41.6922 -41.6922 -41.6921 -41.6921 -41.6746 -41.6746 -41.6744 -41.6744 -41.6680 -41.6680 -41.6679 -41.6679 -12.1653 -12.1653 -12.1495 -12.1495 -11.8414 -11.8414 -11.8379 -11.8379 -11.8211 -11.8211 -11.8102 -11.8102 -7.4383 -7.4383 -7.4379 -7.4379 -1.3545 -1.3545 -1.3387 -1.3387 -1.2290 -1.2290 -1.1793 -1.1793 -1.0436 -1.0436 -0.9747 -0.9747 -0.4812 -0.4812 -0.3994 -0.3994 -0.3351 -0.3351 -0.2598 -0.2598 -0.0763 -0.0763 -0.0106 -0.0106 0.1359 0.1359 0.1925 0.1925 0.3060 0.3060 0.3636 0.3636 0.5638 0.5638 0.6064 0.6064 2.8992 2.8992 2.9092 2.9092 2.9458 2.9458 3.0214 3.0214 3.1134 3.1134 3.1385 3.1385 6.6454 6.6454 6.7771 6.7771 7.3120 7.3120 7.4112 7.4112 7.7897 7.7897 8.0534 8.0534 8.1009 8.1009 8.1483 8.1483 8.2368 8.2368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4021-0.2801 ( 42118 PWs) bands (ev): -41.7840 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-1.4786 -1.4786 -1.4086 -1.4086 -1.3306 -1.3306 -1.2609 -1.2609 -0.9626 -0.9626 -0.8861 -0.8861 -0.6897 -0.6897 -0.4142 -0.4142 -0.1647 -0.1647 -0.0848 -0.0848 0.0234 0.0234 0.0794 0.0794 0.1271 0.1271 0.2776 0.2776 0.3862 0.3862 0.4317 0.4317 0.5512 0.5512 0.6008 0.6008 2.8412 2.8412 2.8748 2.8748 2.9900 2.9900 3.0038 3.0038 3.1065 3.1065 3.1263 3.1263 6.6559 6.6559 6.7658 6.7658 6.9407 6.9407 7.2877 7.2877 7.5680 7.5680 7.8035 7.8035 8.0011 8.0011 8.0703 8.0703 8.3658 8.3658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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3.1359 3.1359 6.7475 6.7475 6.9114 6.9114 7.0885 7.0885 7.2108 7.2108 7.7850 7.7850 7.9751 7.9751 8.0739 8.0739 8.1845 8.1845 8.3592 8.3592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 42042 PWs) bands (ev): -41.7839 -41.7839 -41.7839 -41.7839 -41.7806 -41.7806 -41.7806 -41.7806 -41.6964 -41.6964 -41.6964 -41.6964 -41.6919 -41.6919 -41.6919 -41.6919 -41.6746 -41.6746 -41.6746 -41.6746 -41.6680 -41.6680 -41.6680 -41.6680 -12.1416 -12.1416 -12.1416 -12.1416 -11.8461 -11.8461 -11.8461 -11.8461 -11.8268 -11.8268 -11.8268 -11.8268 -7.4377 -7.4377 -7.4377 -7.4377 -1.3419 -1.3419 -1.3419 -1.3419 -1.2009 -1.2009 -1.2009 -1.2009 -1.0088 -1.0088 -1.0088 -1.0088 -0.4813 -0.4813 -0.4813 -0.4813 -0.3713 -0.3713 -0.3713 -0.3713 0.0713 0.0713 0.0713 0.0713 0.1910 0.1910 0.1910 0.1910 0.2766 0.2766 0.2766 0.2766 0.6257 0.6257 0.6257 0.6257 2.9491 2.9491 2.9491 2.9491 2.9859 2.9859 2.9859 2.9859 3.0829 3.0829 3.0830 3.0830 6.8137 6.8137 6.8137 6.8137 7.3183 7.3183 7.3183 7.3183 7.8191 7.8191 7.8191 7.8191 8.1815 8.1815 8.1815 8.1815 8.5547 8.5547 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 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6.9327 7.1328 7.1328 7.1380 7.1380 7.7642 7.7642 7.7712 7.7712 8.0571 8.0571 8.0643 8.0643 8.5905 8.6028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2010 0.0944 ( 42108 PWs) bands (ev): -41.7839 -41.7839 -41.7839 -41.7839 -41.7806 -41.7806 -41.7806 -41.7806 -41.6963 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-1.0406 -1.0406 -1.0097 -1.0097 -0.5887 -0.5887 -0.5609 -0.5609 -0.2454 -0.2454 -0.2261 -0.2261 -0.1097 -0.1097 -0.0879 -0.0879 0.2527 0.2527 0.3302 0.3302 0.4184 0.4184 0.4251 0.4251 0.5278 0.5278 0.6019 0.6019 2.9177 2.9177 2.9227 2.9227 2.9734 2.9734 2.9784 2.9784 3.0977 3.0977 3.1169 3.1169 7.0887 7.0887 7.0935 7.0935 7.3134 7.3134 7.3210 7.3210 8.0213 8.0213 8.0327 8.0327 8.2380 8.2381 8.2432 8.2432 8.5246 8.5253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4021-0.2801 ( 42078 PWs) bands (ev): -41.7839 -41.7839 -41.7839 -41.7839 -41.7806 -41.7806 -41.7806 -41.7806 -41.6960 -41.6960 -41.6960 -41.6960 -41.6923 -41.6923 -41.6923 -41.6923 -41.6745 -41.6745 -41.6745 -41.6745 -41.6681 -41.6681 -41.6681 -41.6681 -12.0956 -12.0956 -12.0956 -12.0956 -11.8767 -11.8767 -11.8766 -11.8766 -11.8464 -11.8464 -11.8464 -11.8464 -7.4424 -7.4424 -7.4424 -7.4424 -1.4887 -1.4887 -1.4880 -1.4880 -1.2231 -1.2231 -1.2230 -1.2230 -0.9642 -0.9642 -0.9583 -0.9583 -0.7421 -0.7421 -0.7296 -0.7296 0.0080 0.0080 0.0106 0.0106 0.0671 0.0671 0.0817 0.0817 0.3046 0.3046 0.3295 0.3295 0.4197 0.4197 0.4401 0.4401 0.5326 0.5326 0.5575 0.5575 2.8991 2.8991 2.8995 2.8995 3.0060 3.0060 3.0103 3.0103 3.0912 3.0912 3.0931 3.0931 6.7097 6.7097 6.7111 6.7111 7.0831 7.0831 7.0851 7.0851 7.7867 7.7867 7.7897 7.7897 8.2307 8.2307 8.2363 8.2363 8.7142 8.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4021-0.0457 ( 42104 PWs) bands (ev): -41.7839 -41.7839 -41.7839 -41.7839 -41.7806 -41.7806 -41.7806 -41.7806 -41.6960 -41.6960 -41.6960 -41.6960 -41.6923 -41.6923 -41.6923 -41.6923 -41.6745 -41.6745 -41.6745 -41.6745 -41.6681 -41.6681 -41.6681 -41.6681 -12.0962 -12.0962 -12.0962 -12.0962 -11.8854 -11.8854 -11.8854 -11.8854 -11.8368 -11.8368 -11.8368 -11.8368 -7.4424 -7.4424 -7.4423 -7.4423 -1.5456 -1.5456 -1.5379 -1.5379 -1.3944 -1.3944 -1.3789 -1.3789 -0.8283 -0.8283 -0.8154 -0.8154 -0.5614 -0.5614 -0.5521 -0.5521 -0.0283 -0.0283 0.0166 0.0166 0.0775 0.0775 0.1023 0.1023 0.2591 0.2591 0.3116 0.3116 0.4015 0.4015 0.4127 0.4127 0.5256 0.5256 0.5410 0.5410 2.8232 2.8232 2.8266 2.8266 3.0328 3.0328 3.0388 3.0388 3.1534 3.1534 3.1597 3.1597 6.3176 6.3176 6.3177 6.3177 7.2440 7.2440 7.2450 7.2450 7.7629 7.7629 7.7637 7.7637 8.0602 8.0603 8.0651 8.0651 8.3654 8.3656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4021-0.5145 ( 42094 PWs) bands (ev): -41.7839 -41.7839 -41.7839 -41.7839 -41.7806 -41.7806 -41.7806 -41.7806 -41.6960 -41.6960 -41.6960 -41.6960 -41.6923 -41.6923 -41.6923 -41.6923 -41.6745 -41.6745 -41.6745 -41.6745 -41.6681 -41.6681 -41.6681 -41.6681 -12.0960 -12.0960 -12.0960 -12.0960 -11.8794 -11.8794 -11.8794 -11.8794 -11.8431 -11.8431 -11.8431 -11.8431 -7.4424 -7.4424 -7.4424 -7.4424 -1.5085 -1.5085 -1.5027 -1.5027 -1.3150 -1.3150 -1.3047 -1.3047 -0.9101 -0.9101 -0.8858 -0.8858 -0.6637 -0.6637 -0.6459 -0.6459 -0.0128 -0.0128 -0.0063 -0.0063 0.0668 0.0668 0.1029 0.1029 0.3087 0.3087 0.3150 0.3150 0.4078 0.4078 0.4245 0.4245 0.5292 0.5292 0.5672 0.5672 2.8594 2.8594 2.8621 2.8621 3.0273 3.0273 3.0324 3.0324 3.1070 3.1070 3.1155 3.1155 6.5054 6.5054 6.5062 6.5062 7.3851 7.3851 7.3889 7.3889 7.5871 7.5871 7.5875 7.5875 8.2208 8.2208 8.2285 8.2285 8.4870 8.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2344 ( 42075 PWs) bands (ev): -41.7841 -41.7841 -41.7838 -41.7838 -41.7807 -41.7807 -41.7805 -41.7805 -41.6965 -41.6965 -41.6965 -41.6965 -41.6921 -41.6921 -41.6919 -41.6919 -41.6746 -41.6746 -41.6745 -41.6745 -41.6680 -41.6680 -41.6678 -41.6678 -12.2025 -12.2025 -12.1352 -12.1352 -11.8542 -11.8542 -11.8306 -11.8306 -11.8160 -11.8160 -11.7837 -11.7837 -7.4395 -7.4395 -7.4331 -7.4331 -1.3729 -1.3729 -1.3107 -1.3107 -1.2496 -1.2496 -1.1595 -1.1595 -0.9606 -0.9606 -0.9147 -0.9147 -0.5994 -0.5994 -0.4716 -0.4716 -0.3123 -0.3123 -0.2534 -0.2534 -0.1244 -0.1244 0.0065 0.0065 0.1298 0.1298 0.2520 0.2520 0.3225 0.3225 0.3516 0.3516 0.5240 0.5240 0.5787 0.5787 2.8536 2.8536 2.8951 2.8951 2.9621 2.9621 2.9890 2.9890 3.1169 3.1169 3.1443 3.1443 6.4193 6.4193 6.9692 6.9692 7.1325 7.1325 7.4257 7.4257 7.5485 7.5485 7.8548 7.8548 8.0362 8.0362 8.1647 8.1647 8.2339 8.2339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2010 0.1401 ( 42092 PWs) bands (ev): -41.7840 -41.7840 -41.7838 -41.7838 -41.7807 -41.7807 -41.7805 -41.7805 -41.6964 -41.6964 -41.6963 -41.6963 -41.6923 -41.6923 -41.6920 -41.6920 -41.6746 -41.6746 -41.6743 -41.6743 -41.6681 -41.6681 -41.6678 -41.6678 -12.1995 -12.1995 -12.1061 -12.1061 -11.8621 -11.8621 -11.8516 -11.8516 -11.8140 -11.8140 -11.7918 -11.7918 -7.4425 -7.4425 -7.4338 -7.4338 -1.4574 -1.4574 -1.3059 -1.3059 -1.2441 -1.2441 -1.1851 -1.1851 -1.0335 -1.0335 -0.8777 -0.8777 -0.6695 -0.6695 -0.4693 -0.4693 -0.2945 -0.2945 -0.1357 -0.1357 -0.0854 -0.0854 0.0103 0.0103 0.1311 0.1311 0.2926 0.2926 0.3764 0.3764 0.4137 0.4137 0.5418 0.5418 0.5890 0.5890 2.8746 2.8746 2.9150 2.9150 2.9645 2.9645 2.9802 2.9802 3.0875 3.0875 3.1278 3.1278 6.4426 6.4426 6.8798 6.8798 6.9948 6.9948 7.0909 7.0909 7.6499 7.6499 7.8899 7.8899 7.9819 7.9819 8.1734 8.1734 8.4193 8.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2010-0.0944 ( 42104 PWs) bands (ev): -41.7841 -41.7841 -41.7837 -41.7837 -41.7808 -41.7808 -41.7804 -41.7804 -41.6964 -41.6964 -41.6963 -41.6963 -41.6922 -41.6922 -41.6920 -41.6920 -41.6746 -41.6746 -41.6744 -41.6744 -41.6680 -41.6680 -41.6679 -41.6679 -12.2061 -12.2061 -12.0953 -12.0953 -11.8655 -11.8655 -11.8598 -11.8598 -11.8111 -11.8111 -11.7873 -11.7873 -7.4428 -7.4428 -7.4336 -7.4336 -1.4514 -1.4514 -1.3063 -1.3063 -1.2537 -1.2537 -1.1941 -1.1941 -1.0372 -1.0372 -0.8733 -0.8733 -0.6964 -0.6964 -0.4406 -0.4406 -0.3138 -0.3138 -0.1577 -0.1577 -0.0800 -0.0800 0.0089 0.0089 0.1222 0.1222 0.3231 0.3231 0.4046 0.4046 0.4449 0.4449 0.5351 0.5351 0.6023 0.6023 2.8508 2.8508 2.8924 2.8924 2.9368 2.9368 3.0014 3.0014 3.0987 3.0987 3.1335 3.1335 6.4023 6.4023 6.9125 6.9125 6.9916 6.9916 7.1045 7.1045 7.5527 7.5527 7.7505 7.7505 8.0814 8.0814 8.2144 8.2144 8.5963 8.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2010 0.3745 ( 42082 PWs) bands (ev): -41.7840 -41.7840 -41.7838 -41.7838 -41.7807 -41.7807 -41.7805 -41.7805 -41.6964 -41.6964 -41.6963 -41.6963 -41.6922 -41.6922 -41.6921 -41.6921 -41.6746 -41.6746 -41.6744 -41.6744 -41.6680 -41.6680 -41.6679 -41.6679 -12.1653 -12.1653 -12.1495 -12.1495 -11.8414 -11.8414 -11.8379 -11.8379 -11.8211 -11.8211 -11.8102 -11.8102 -7.4383 -7.4383 -7.4379 -7.4379 -1.3545 -1.3545 -1.3387 -1.3387 -1.2290 -1.2290 -1.1793 -1.1793 -1.0436 -1.0436 -0.9747 -0.9747 -0.4812 -0.4812 -0.3994 -0.3994 -0.3351 -0.3351 -0.2598 -0.2598 -0.0763 -0.0763 -0.0106 -0.0106 0.1359 0.1359 0.1925 0.1925 0.3060 0.3060 0.3636 0.3636 0.5638 0.5638 0.6064 0.6064 2.8992 2.8992 2.9092 2.9092 2.9458 2.9458 3.0214 3.0214 3.1134 3.1134 3.1385 3.1385 6.6454 6.6454 6.7771 6.7771 7.3120 7.3120 7.4112 7.4112 7.7897 7.7897 8.0534 8.0534 8.1009 8.1009 8.1483 8.1483 8.2368 8.2368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4021 0.2801 ( 42118 PWs) bands (ev): -41.7840 -41.7840 -41.7838 -41.7838 -41.7807 -41.7807 -41.7805 -41.7805 -41.6963 -41.6963 -41.6960 -41.6960 -41.6925 -41.6925 -41.6922 -41.6922 -41.6746 -41.6746 -41.6743 -41.6743 -41.6682 -41.6682 -41.6679 -41.6679 -12.1368 -12.1368 -12.1281 -12.1281 -11.8558 -11.8558 -11.8496 -11.8496 -11.8339 -11.8339 -11.8268 -11.8268 -7.4421 -7.4421 -7.4398 -7.4398 -1.4243 -1.4243 -1.3606 -1.3606 -1.2575 -1.2575 -1.1794 -1.1794 -1.0086 -1.0086 -0.9376 -0.9376 -0.6406 -0.6406 -0.5435 -0.5435 -0.2609 -0.2609 -0.2029 -0.2029 -0.0548 -0.0548 0.0264 0.0264 0.2441 0.2441 0.3060 0.3060 0.3559 0.3559 0.4149 0.4149 0.5825 0.5825 0.6215 0.6215 2.8702 2.8702 2.8973 2.8973 2.9959 2.9959 3.0404 3.0404 3.0879 3.0879 3.1338 3.1338 6.7881 6.7881 6.9005 6.9005 7.0437 7.0437 7.4488 7.4488 7.8856 7.8856 8.0343 8.0343 8.0669 8.0669 8.2545 8.2545 8.3886 8.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4021 0.0457 ( 42105 PWs) bands (ev): -41.7839 -41.7839 -41.7838 -41.7838 -41.7806 -41.7806 -41.7806 -41.7806 -41.6962 -41.6962 -41.6961 -41.6961 -41.6925 -41.6925 -41.6923 -41.6923 -41.6745 -41.6745 -41.6743 -41.6743 -41.6681 -41.6681 -41.6680 -41.6680 -12.1566 -12.1566 -12.1083 -12.1083 -11.8613 -11.8613 -11.8515 -11.8515 -11.8289 -11.8289 -11.8238 -11.8238 -7.4431 -7.4431 -7.4389 -7.4389 -1.4786 -1.4786 -1.4086 -1.4086 -1.3306 -1.3306 -1.2609 -1.2609 -0.9626 -0.9626 -0.8861 -0.8861 -0.6897 -0.6897 -0.4142 -0.4142 -0.1647 -0.1647 -0.0848 -0.0848 0.0234 0.0234 0.0794 0.0794 0.1271 0.1271 0.2776 0.2776 0.3862 0.3862 0.4317 0.4317 0.5512 0.5512 0.6008 0.6008 2.8413 2.8413 2.8748 2.8748 2.9900 2.9900 3.0038 3.0038 3.1065 3.1065 3.1263 3.1263 6.6559 6.6559 6.7658 6.7658 6.9407 6.9407 7.2877 7.2877 7.5680 7.5680 7.8035 7.8035 8.0011 8.0011 8.0703 8.0703 8.3658 8.3658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4021 0.5145 ( 42102 PWs) bands (ev): -41.7840 -41.7840 -41.7837 -41.7837 -41.7808 -41.7808 -41.7805 -41.7805 -41.6962 -41.6962 -41.6960 -41.6960 -41.6924 -41.6924 -41.6923 -41.6923 -41.6745 -41.6745 -41.6743 -41.6743 -41.6681 -41.6681 -41.6680 -41.6680 -12.1519 -12.1519 -12.1121 -12.1121 -11.8648 -11.8648 -11.8446 -11.8446 -11.8343 -11.8343 -11.8229 -11.8229 -7.4419 -7.4419 -7.4401 -7.4401 -1.4314 -1.4314 -1.3847 -1.3847 -1.2727 -1.2727 -1.2504 -1.2504 -0.9900 -0.9900 -0.9074 -0.9074 -0.6675 -0.6675 -0.4789 -0.4789 -0.2378 -0.2378 -0.1096 -0.1096 -0.0756 -0.0756 0.0487 0.0487 0.1780 0.1780 0.3113 0.3113 0.3823 0.3823 0.4268 0.4268 0.5709 0.5709 0.6187 0.6187 2.8522 2.8522 2.8883 2.8883 2.9871 2.9871 3.0264 3.0264 3.0949 3.0949 3.1359 3.1359 6.7475 6.7475 6.9114 6.9114 7.0885 7.0885 7.2108 7.2108 7.7850 7.7850 7.9751 7.9751 8.0739 8.0739 8.1845 8.1845 8.3591 8.3592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0091 ev ! total energy = -399.79010204 Ry Harris-Foulkes estimate = -399.79010205 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -143.98040841 Ry hartree contribution = 86.86595541 Ry xc contribution = -108.00431816 Ry ewald contribution = -234.67133088 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Li6Br3N.save init_run : 18.69s CPU 19.40s WALL ( 1 calls) electrons : 374.95s CPU 382.17s WALL ( 1 calls) Called by init_run: wfcinit : 17.72s CPU 17.90s WALL ( 1 calls) potinit : 0.14s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 323.63s CPU 330.40s WALL ( 11 calls) sum_band : 50.46s CPU 50.82s WALL ( 11 calls) v_of_rho : 0.27s CPU 0.27s WALL ( 12 calls) v_h : 0.05s CPU 0.05s WALL ( 12 calls) v_xc : 0.22s CPU 0.22s WALL ( 12 calls) newd : 0.46s CPU 0.47s WALL ( 12 calls) mix_rho : 0.11s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.21s CPU 1.20s WALL ( 713 calls) cegterg : 314.15s CPU 320.50s WALL ( 341 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.73s WALL ( 341 calls) addusdens : 0.44s CPU 0.42s WALL ( 11 calls) Called by *egterg: h_psi : 234.87s CPU 236.53s WALL ( 1583 calls) s_psi : 10.30s CPU 10.28s WALL ( 1583 calls) g_psi : 0.38s CPU 0.39s WALL ( 1211 calls) cdiaghg : 42.62s CPU 42.85s WALL ( 1552 calls) cegterg:over : 15.02s CPU 14.97s WALL ( 1211 calls) cegterg:upda : 12.35s CPU 12.24s WALL ( 1211 calls) cegterg:last : 4.96s CPU 4.98s WALL ( 341 calls) cdiaghg:chol : 1.65s CPU 1.75s WALL ( 1552 calls) cdiaghg:inve : 1.41s CPU 1.28s WALL ( 1552 calls) cdiaghg:para : 2.80s CPU 2.91s WALL ( 3104 calls) Called by h_psi: h_psi:vloc : 209.91s CPU 211.70s WALL ( 1583 calls) h_psi:vnl : 23.58s CPU 23.54s WALL ( 1583 calls) add_vuspsi : 10.18s CPU 10.29s WALL ( 1583 calls) General routines calbec : 18.26s CPU 18.14s WALL ( 1924 calls) fft : 0.36s CPU 0.39s WALL ( 224 calls) fftw : 243.29s CPU 245.29s WALL ( 443788 calls) Parallel routines fft_scatter : 141.93s CPU 144.03s WALL ( 444012 calls) PWSCF : 7m 4.41s CPU 7m18.26s WALL This run was terminated on: 4:23:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=