Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 5:47 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 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 86 86 23 3394 3394 485 Max 87 87 24 3397 3397 489 Sum 6197 6197 1701 244479 244479 35055 bravais-lattice index = 14 lattice parameter (alat) = 13.8040 a.u. unit-cell volume = 1732.2802 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 13.804028 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.559960 celldm(5)= -0.559960 celldm(6)= 0.119920 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.119920 0.992784 0.000000 ) a(3) = ( -0.559960 -0.496392 0.663355 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.120792 0.753744 ) b(2) = ( 0.000000 1.007269 0.753744 ) b(3) = ( 0.000000 0.000000 1.507488 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) f =( -0.4400400 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4963918 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.4400400 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4963918 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3014977), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6029953), wk = 0.0250000 k( 4) = ( 0.0000000 0.2518172 0.1884360), wk = 0.0250000 k( 5) = ( 0.0000000 0.2518172 0.4899337), wk = 0.0250000 k( 6) = ( 0.0000000 0.2518172 0.7914313), wk = 0.0250000 k( 7) = ( 0.0000000 0.2518172 -0.4145593), wk = 0.0250000 k( 8) = ( 0.0000000 0.2518172 -0.1130616), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5036345 -0.3768721), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5036345 -0.0753744), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5036345 0.2261232), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0301979 0.1884360), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0301979 0.4899337), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0301979 0.7914313), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0301979 -0.4145593), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0301979 -0.1130616), wk = 0.0250000 k( 17) = ( 0.2500000 0.2216193 0.3768721), wk = 0.0250000 k( 18) = ( 0.2500000 0.2216193 0.6783697), wk = 0.0250000 k( 19) = ( 0.2500000 0.2216193 0.9798674), wk = 0.0250000 k( 20) = ( 0.2500000 0.2216193 -0.2261232), wk = 0.0250000 k( 21) = ( 0.2500000 0.2216193 0.0753744), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5338324 -0.1884360), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5338324 0.1130616), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5338324 0.4145593), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5338324 -0.7914313), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5338324 -0.4899337), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2820152 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2820152 0.3014977), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2820152 0.6029953), wk = 0.0500000 k( 30) = ( -0.5000000 0.0603959 -0.3768721), wk = 0.0125000 k( 31) = ( -0.5000000 0.0603959 -0.0753744), wk = 0.0250000 k( 32) = ( -0.5000000 0.0603959 0.2261232), wk = 0.0250000 k( 33) = ( -0.5000000 0.3122131 -0.1884360), wk = 0.0250000 k( 34) = ( -0.5000000 0.3122131 0.1130616), wk = 0.0250000 k( 35) = ( -0.5000000 0.3122131 0.4145593), wk = 0.0250000 k( 36) = ( -0.5000000 0.3122131 -0.7914313), wk = 0.0250000 k( 37) = ( -0.5000000 0.3122131 -0.4899337), wk = 0.0250000 k( 38) = ( -0.5000000 -0.4432386 -0.7537441), wk = 0.0125000 k( 39) = ( -0.5000000 -0.4432386 -0.4522465), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4432386 -0.1507488), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 244479 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.31 Mb ( 860, 100) NL pseudopotentials 2.44 Mb ( 430, 372) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3395) G-vector shells 0.01 Mb ( 1574) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.25 Mb ( 860, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 1.14 Mb ( 372, 2, 100) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.95387, renormalised to 84.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 22.4 secs per-process dynamical memory: 115.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 63.0 secs total energy = -421.64114662 Ry Harris-Foulkes estimate = -423.83951612 Ry estimated scf accuracy < 2.74773371 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 5.0 total cpu time spent up to now is 109.7 secs total energy = -420.90461031 Ry Harris-Foulkes estimate = -424.38011359 Ry estimated scf accuracy < 8.85615449 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 4.0 total cpu time spent up to now is 152.9 secs total energy = -422.99296768 Ry Harris-Foulkes estimate = -423.07549549 Ry estimated scf accuracy < 0.33150894 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 3.5 total cpu time spent up to now is 188.4 secs total energy = -422.91625634 Ry Harris-Foulkes estimate = -423.00442344 Ry estimated scf accuracy < 0.14121158 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 7.3 total cpu time spent up to now is 236.6 secs total energy = -422.97046786 Ry Harris-Foulkes estimate = -422.99523657 Ry estimated scf accuracy < 0.08424599 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 1.4 total cpu time spent up to now is 268.7 secs total energy = -422.96335735 Ry Harris-Foulkes estimate = -422.97379830 Ry estimated scf accuracy < 0.02981134 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 5.7 total cpu time spent up to now is 310.6 secs total energy = -422.97421428 Ry Harris-Foulkes estimate = -422.97474277 Ry estimated scf accuracy < 0.00213050 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.54E-06, avg # of iterations = 9.5 total cpu time spent up to now is 360.9 secs total energy = -422.97425562 Ry Harris-Foulkes estimate = -422.97438985 Ry estimated scf accuracy < 0.00055154 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.57E-07, avg # of iterations = 3.1 total cpu time spent up to now is 395.7 secs total energy = -422.97423623 Ry Harris-Foulkes estimate = -422.97429417 Ry estimated scf accuracy < 0.00018528 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 3.8 total cpu time spent up to now is 434.0 secs total energy = -422.97428341 Ry Harris-Foulkes estimate = -422.97428348 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 4.9 total cpu time spent up to now is 496.0 secs total energy = -422.97428397 Ry Harris-Foulkes estimate = -422.97428419 Ry estimated scf accuracy < 0.00000054 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 3.9 total cpu time spent up to now is 539.9 secs total energy = -422.97428404 Ry Harris-Foulkes estimate = -422.97428405 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 4.0 total cpu time spent up to now is 580.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30529 PWs) bands (ev): -42.6250 -42.6250 -42.6249 -42.6249 -40.5258 -40.5258 -40.5202 -40.5202 -40.5022 -40.5022 -40.4991 -40.4991 -40.4917 -40.4917 -40.4917 -40.4917 -40.4905 -40.4905 -40.4905 -40.4905 -12.2003 -12.2003 -11.7542 -11.7542 -11.7542 -11.7542 -11.6291 -11.6291 -11.2678 -11.2678 -11.2317 -11.2317 -11.0636 -11.0636 -10.9420 -10.9420 -1.7335 -1.7335 -1.6393 -1.6393 -1.3141 -1.3141 -1.2691 -1.2691 -1.1796 -1.1796 -0.8318 -0.8318 -0.8099 -0.8099 0.0583 0.0583 0.1201 0.1201 0.5026 0.5026 0.5558 0.5558 0.6283 0.6283 0.8222 0.8222 0.9255 0.9255 0.9609 0.9609 0.9681 0.9681 1.0346 1.0346 1.0698 1.0698 2.8370 2.8370 2.9874 2.9874 3.1817 3.1817 3.2071 3.2071 3.2823 3.2823 3.2894 3.2894 7.3347 7.3347 7.6907 7.6907 8.2058 8.2058 8.6154 8.6154 8.6163 8.6163 8.7727 8.7727 9.8294 9.8295 9.9995 10.0307 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 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 0.3015 ( 30609 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5252 -40.5252 -40.5210 -40.5210 -40.5021 -40.5021 -40.4994 -40.4994 -40.4917 -40.4917 -40.4914 -40.4914 -40.4907 -40.4907 -40.4905 -40.4905 -12.1384 -12.1384 -11.8220 -11.8220 -11.7523 -11.7523 -11.6409 -11.6409 -11.2405 -11.2405 -11.2319 -11.2319 -11.0687 -11.0687 -10.9648 -10.9648 -1.6251 -1.6251 -1.6188 -1.6188 -1.1288 -1.1288 -1.0822 -1.0822 -1.0288 -1.0288 -0.8023 -0.8023 -0.6559 -0.6559 -0.0687 -0.0687 0.0420 0.0420 0.1331 0.1331 0.4430 0.4430 0.6790 0.6790 0.7079 0.7079 0.8025 0.8025 0.8573 0.8573 0.9040 0.9040 0.9491 0.9491 1.0975 1.0975 2.8838 2.8838 3.0109 3.0109 3.0357 3.0357 3.0918 3.0918 3.1659 3.1659 3.2255 3.2255 7.7531 7.7531 8.0089 8.0089 8.4098 8.4098 8.7473 8.7473 9.0891 9.0891 9.1253 9.1253 9.8195 9.8195 9.9192 9.9192 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 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 0.6030 ( 30616 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5241 -40.5241 -40.5221 -40.5221 -40.5016 -40.5016 -40.4998 -40.4998 -40.4929 -40.4929 -40.4917 -40.4917 -40.4905 -40.4905 -40.4892 -40.4892 -11.9887 -11.9887 -11.8993 -11.8993 -11.7491 -11.7491 -11.7451 -11.7451 -11.2322 -11.2322 -11.1859 -11.1859 -11.0770 -11.0770 -11.0096 -11.0096 -1.3020 -1.3020 -1.2353 -1.2353 -0.8746 -0.8746 -0.8424 -0.8424 -0.7783 -0.7783 -0.7726 -0.7726 -0.4839 -0.4839 -0.4652 -0.4652 -0.2894 -0.2894 -0.2130 -0.2130 0.2300 0.2300 0.4139 0.4139 0.5792 0.5792 0.6465 0.6465 0.7863 0.7863 0.8685 0.8685 0.9125 0.9125 1.0444 1.0444 2.8280 2.8280 2.9165 2.9165 2.9511 2.9511 2.9794 2.9794 3.0704 3.0704 3.1225 3.1225 8.3412 8.3412 8.6705 8.6705 8.7857 8.7857 9.3126 9.3126 9.8210 9.8210 9.8916 9.8916 10.0175 10.0175 10.0744 10.0744 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 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 0.2518 0.1884 ( 30574 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5250 -40.5250 -40.5211 -40.5211 -40.5018 -40.5018 -40.4997 -40.4997 -40.4917 -40.4917 -40.4917 -40.4917 -40.4904 -40.4904 -40.4904 -40.4904 -12.1428 -12.1428 -11.8337 -11.8337 -11.7365 -11.7365 -11.6440 -11.6440 -11.2559 -11.2559 -11.2180 -11.2180 -11.0612 -11.0612 -10.9644 -10.9644 -1.7293 -1.7293 -1.4533 -1.4533 -1.3745 -1.3745 -1.0280 -1.0280 -0.9107 -0.9107 -0.7176 -0.7176 -0.6721 -0.6721 -0.1691 -0.1691 -0.0209 -0.0209 0.3810 0.3810 0.4687 0.4687 0.5329 0.5329 0.6948 0.6948 0.7289 0.7289 0.7938 0.7938 0.9067 0.9067 0.9908 0.9908 1.0380 1.0380 2.9187 2.9187 3.0021 3.0021 3.0297 3.0297 3.1455 3.1455 3.2425 3.2425 3.2981 3.2981 7.7925 7.7925 8.0737 8.0737 8.5530 8.5530 8.7768 8.7768 8.8588 8.8588 9.0514 9.0514 9.8642 9.8642 9.9758 9.9758 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 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 0.2518 0.4899 ( 30587 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5239 -40.5239 -40.5223 -40.5223 -40.5014 -40.5014 -40.5001 -40.5001 -40.4923 -40.4923 -40.4917 -40.4917 -40.4904 -40.4904 -40.4898 -40.4898 -12.0212 -12.0212 -11.9338 -11.9338 -11.7251 -11.7251 -11.6959 -11.6959 -11.2388 -11.2388 -11.2055 -11.2055 -11.0501 -11.0501 -11.0061 -11.0061 -1.5569 -1.5569 -1.4100 -1.4100 -0.9718 -0.9718 -0.8808 -0.8808 -0.6815 -0.6815 -0.6565 -0.6565 -0.4255 -0.4255 -0.3359 -0.3359 -0.2398 -0.2398 -0.1836 -0.1836 0.3068 0.3068 0.5107 0.5107 0.5805 0.5805 0.6390 0.6390 0.7091 0.7091 0.8249 0.8249 0.9308 0.9308 1.0001 1.0001 2.8592 2.8592 2.9471 2.9471 3.0087 3.0087 3.0634 3.0634 3.1425 3.1425 3.2144 3.2144 8.2933 8.2933 8.4467 8.4467 8.9186 8.9186 9.1568 9.1568 9.6408 9.6408 9.8009 9.8010 9.9410 9.9410 10.0554 10.0555 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 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 0.2518 0.7914 ( 30581 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5234 -40.5234 -40.5228 -40.5228 -40.5012 -40.5012 -40.5002 -40.5002 -40.4931 -40.4931 -40.4917 -40.4917 -40.4904 -40.4904 -40.4892 -40.4892 -11.9710 -11.9710 -11.9173 -11.9173 -11.7777 -11.7777 -11.7203 -11.7203 -11.2473 -11.2473 -11.1743 -11.1743 -11.0456 -11.0456 -11.0324 -11.0324 -1.3810 -1.3810 -1.1475 -1.1475 -0.9503 -0.9503 -0.7853 -0.7853 -0.7319 -0.7319 -0.6128 -0.6128 -0.5659 -0.5659 -0.4020 -0.4020 -0.3466 -0.3466 -0.2554 -0.2554 0.3627 0.3627 0.4139 0.4139 0.4985 0.4985 0.5968 0.5968 0.7157 0.7157 0.7696 0.7696 0.9011 0.9011 0.9516 0.9516 2.8903 2.8903 2.9242 2.9242 2.9909 2.9909 3.0343 3.0343 3.0958 3.0958 3.1244 3.1244 8.6385 8.6385 8.6798 8.6798 9.0434 9.0434 9.2922 9.2922 9.6148 9.6148 9.7746 9.7746 10.0988 10.0988 10.1571 10.1571 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 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 0.2518-0.4146 ( 30592 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5242 -40.5242 -40.5220 -40.5220 -40.5016 -40.5016 -40.5000 -40.5000 -40.4919 -40.4919 -40.4917 -40.4917 -40.4904 -40.4904 -40.4901 -40.4901 -12.0585 -12.0585 -11.9123 -11.9123 -11.7257 -11.7257 -11.6742 -11.6742 -11.2338 -11.2338 -11.2199 -11.2199 -11.0527 -11.0527 -10.9942 -10.9942 -1.6346 -1.6346 -1.4358 -1.4358 -1.0952 -1.0952 -0.9149 -0.9149 -0.6912 -0.6912 -0.6478 -0.6478 -0.4904 -0.4904 -0.3575 -0.3575 -0.1596 -0.1596 0.0112 0.0112 0.2991 0.2991 0.5618 0.5618 0.5956 0.5956 0.6555 0.6555 0.7256 0.7256 0.8395 0.8395 0.9630 0.9630 1.0090 1.0090 2.8773 2.8773 2.9404 2.9404 3.0339 3.0339 3.0537 3.0537 3.1820 3.1820 3.2485 3.2485 8.1722 8.1722 8.3372 8.3372 8.8094 8.8094 9.0609 9.0609 9.4312 9.4312 9.5471 9.5471 9.9310 9.9310 10.1562 10.1563 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 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 0.2518-0.1131 ( 30583 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5252 -40.5252 -40.5209 -40.5209 -40.5019 -40.5019 -40.4996 -40.4996 -40.4919 -40.4919 -40.4917 -40.4917 -40.4904 -40.4904 -40.4903 -40.4903 -12.1579 -12.1579 -11.8092 -11.8092 -11.7442 -11.7442 -11.6430 -11.6430 -11.2629 -11.2629 -11.2144 -11.2144 -11.0632 -11.0632 -10.9586 -10.9586 -1.7120 -1.7120 -1.5387 -1.5387 -1.3237 -1.3237 -1.0604 -1.0604 -1.0164 -1.0164 -0.7421 -0.7421 -0.6924 -0.6924 -0.0994 -0.0994 0.0084 0.0084 0.3645 0.3645 0.4978 0.4978 0.6122 0.6122 0.6894 0.6894 0.7479 0.7479 0.8201 0.8201 0.9228 0.9228 0.9948 0.9948 1.0392 1.0392 2.9137 2.9137 3.0035 3.0035 3.0782 3.0782 3.1772 3.1772 3.2381 3.2381 3.2912 3.2912 7.7040 7.7040 8.0262 8.0262 8.4387 8.4387 8.7131 8.7131 8.8310 8.8310 8.9801 8.9801 9.8651 9.8651 9.9772 9.9772 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 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 = 0.0000-0.5036-0.3769 ( 30558 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5231 -40.5231 -40.5231 -40.5231 -40.5008 -40.5008 -40.5008 -40.5008 -40.4918 -40.4918 -40.4918 -40.4918 -40.4903 -40.4903 -40.4903 -40.4903 -11.9966 -11.9966 -11.9966 -11.9966 -11.6906 -11.6906 -11.6906 -11.6906 -11.2287 -11.2287 -11.2287 -11.2287 -11.0191 -11.0191 -11.0191 -11.0191 -1.5960 -1.5960 -1.5960 -1.5960 -0.9384 -0.9384 -0.9383 -0.9383 -0.5114 -0.5114 -0.5114 -0.5114 -0.4402 -0.4402 -0.4402 -0.4402 -0.1485 -0.1485 -0.1485 -0.1485 0.3459 0.3459 0.3459 0.3459 0.5944 0.5944 0.5944 0.5944 0.7271 0.7271 0.7271 0.7271 0.9950 0.9950 0.9950 0.9950 2.9072 2.9072 2.9072 2.9072 3.0652 3.0652 3.0652 3.0652 3.2896 3.2896 3.2896 3.2896 8.3330 8.3330 8.3330 8.3330 9.1970 9.1970 9.1970 9.1970 9.5021 9.5021 9.5021 9.5021 9.9121 9.9121 9.9121 9.9121 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 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 = 0.0000-0.5036-0.0754 ( 30581 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5240 -40.5240 -40.5222 -40.5222 -40.5011 -40.5011 -40.5004 -40.5004 -40.4926 -40.4926 -40.4918 -40.4918 -40.4903 -40.4903 -40.4896 -40.4896 -12.0739 -12.0739 -11.8706 -11.8706 -11.7534 -11.7534 -11.6780 -11.6780 -11.2612 -11.2612 -11.1863 -11.1863 -11.0536 -11.0536 -10.9935 -10.9935 -1.5800 -1.5800 -1.4188 -1.4188 -1.1343 -1.1343 -0.8941 -0.8941 -0.7842 -0.7842 -0.6038 -0.6038 -0.4543 -0.4543 -0.3097 -0.3097 -0.1299 -0.1299 0.0533 0.0533 0.2366 0.2366 0.4150 0.4150 0.5936 0.5936 0.6474 0.6474 0.7250 0.7250 0.8102 0.8102 0.9028 0.9028 0.9882 0.9882 2.9740 2.9740 3.0094 3.0094 3.0417 3.0417 3.0834 3.0834 3.1917 3.1917 3.2140 3.2140 8.2705 8.2705 8.4685 8.4685 8.6975 8.6975 9.1064 9.1064 9.5002 9.5002 9.5574 9.5574 9.9990 9.9990 10.1120 10.1122 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 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 = 0.0000-0.5036 0.2261 ( 30585 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5237 -40.5237 -40.5226 -40.5226 -40.5010 -40.5010 -40.5006 -40.5006 -40.4921 -40.4921 -40.4918 -40.4918 -40.4903 -40.4903 -40.4900 -40.4900 -12.0468 -12.0468 -11.9319 -11.9319 -11.7155 -11.7155 -11.6808 -11.6808 -11.2495 -11.2495 -11.2045 -11.2045 -11.0385 -11.0385 -11.0027 -11.0027 -1.6180 -1.6180 -1.4982 -1.4982 -1.1044 -1.1044 -0.8262 -0.8262 -0.6005 -0.6005 -0.5454 -0.5454 -0.4531 -0.4531 -0.3589 -0.3589 -0.2969 -0.2969 0.0193 0.0193 0.3074 0.3074 0.4330 0.4330 0.5539 0.5539 0.6015 0.6015 0.7113 0.7113 0.7772 0.7772 0.9532 0.9532 1.0034 1.0034 2.9288 2.9288 2.9394 2.9394 3.0475 3.0475 3.0812 3.0812 3.2572 3.2572 3.2662 3.2662 8.2919 8.2919 8.3815 8.3815 8.9993 8.9993 9.1730 9.1730 9.4706 9.4706 9.5275 9.5275 9.8746 9.8746 10.0267 10.0267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.0302 0.1884 ( 30574 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5250 -40.5250 -40.5211 -40.5211 -40.5018 -40.5018 -40.4997 -40.4997 -40.4917 -40.4917 -40.4917 -40.4917 -40.4904 -40.4904 -40.4904 -40.4904 -12.1428 -12.1428 -11.8337 -11.8337 -11.7365 -11.7365 -11.6440 -11.6440 -11.2559 -11.2559 -11.2180 -11.2180 -11.0612 -11.0612 -10.9644 -10.9644 -1.7293 -1.7293 -1.4533 -1.4533 -1.3745 -1.3745 -1.0280 -1.0280 -0.9107 -0.9107 -0.7176 -0.7176 -0.6721 -0.6721 -0.1691 -0.1691 -0.0209 -0.0209 0.3810 0.3810 0.4687 0.4687 0.5329 0.5329 0.6948 0.6948 0.7289 0.7289 0.7938 0.7938 0.9067 0.9067 0.9908 0.9908 1.0380 1.0380 2.9187 2.9187 3.0021 3.0021 3.0297 3.0297 3.1455 3.1455 3.2425 3.2425 3.2981 3.2981 7.7925 7.7925 8.0737 8.0737 8.5530 8.5530 8.7768 8.7768 8.8588 8.8588 9.0514 9.0514 9.8642 9.8642 9.9758 9.9758 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 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 = 0.2500-0.0302 0.4899 ( 30587 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5239 -40.5239 -40.5223 -40.5223 -40.5014 -40.5014 -40.5001 -40.5001 -40.4923 -40.4923 -40.4917 -40.4917 -40.4904 -40.4904 -40.4898 -40.4898 -12.0212 -12.0212 -11.9338 -11.9338 -11.7251 -11.7251 -11.6959 -11.6959 -11.2388 -11.2388 -11.2055 -11.2055 -11.0501 -11.0501 -11.0061 -11.0061 -1.5569 -1.5569 -1.4100 -1.4100 -0.9718 -0.9718 -0.8808 -0.8808 -0.6815 -0.6815 -0.6565 -0.6565 -0.4255 -0.4255 -0.3359 -0.3359 -0.2398 -0.2398 -0.1836 -0.1836 0.3068 0.3068 0.5107 0.5107 0.5805 0.5805 0.6390 0.6390 0.7091 0.7091 0.8249 0.8249 0.9308 0.9308 1.0001 1.0001 2.8592 2.8592 2.9471 2.9471 3.0087 3.0087 3.0634 3.0634 3.1425 3.1425 3.2144 3.2144 8.2933 8.2933 8.4467 8.4467 8.9186 8.9186 9.1568 9.1568 9.6408 9.6408 9.8009 9.8009 9.9410 9.9410 10.0554 10.0554 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 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 = 0.2500-0.0302 0.7914 ( 30581 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5234 -40.5234 -40.5228 -40.5228 -40.5012 -40.5012 -40.5002 -40.5002 -40.4931 -40.4931 -40.4917 -40.4917 -40.4904 -40.4904 -40.4892 -40.4892 -11.9710 -11.9710 -11.9173 -11.9173 -11.7777 -11.7777 -11.7203 -11.7203 -11.2473 -11.2473 -11.1743 -11.1743 -11.0456 -11.0456 -11.0324 -11.0324 -1.3810 -1.3810 -1.1475 -1.1475 -0.9503 -0.9503 -0.7853 -0.7853 -0.7319 -0.7319 -0.6128 -0.6128 -0.5659 -0.5659 -0.4020 -0.4020 -0.3466 -0.3466 -0.2554 -0.2554 0.3627 0.3627 0.4139 0.4139 0.4985 0.4985 0.5968 0.5968 0.7157 0.7157 0.7696 0.7696 0.9011 0.9011 0.9516 0.9516 2.8903 2.8903 2.9242 2.9242 2.9909 2.9909 3.0343 3.0343 3.0958 3.0958 3.1244 3.1244 8.6385 8.6385 8.6798 8.6798 9.0434 9.0434 9.2922 9.2922 9.6148 9.6149 9.7746 9.7746 10.0988 10.0988 10.1571 10.1571 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 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 = 0.2500-0.0302-0.4146 ( 30592 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5242 -40.5242 -40.5220 -40.5220 -40.5016 -40.5016 -40.5000 -40.5000 -40.4919 -40.4919 -40.4917 -40.4917 -40.4904 -40.4904 -40.4901 -40.4901 -12.0585 -12.0585 -11.9123 -11.9123 -11.7257 -11.7257 -11.6742 -11.6742 -11.2338 -11.2338 -11.2199 -11.2199 -11.0527 -11.0527 -10.9942 -10.9942 -1.6346 -1.6346 -1.4358 -1.4358 -1.0952 -1.0952 -0.9149 -0.9149 -0.6912 -0.6912 -0.6478 -0.6478 -0.4904 -0.4904 -0.3575 -0.3575 -0.1596 -0.1596 0.0112 0.0112 0.2991 0.2991 0.5618 0.5618 0.5956 0.5956 0.6555 0.6555 0.7256 0.7256 0.8395 0.8395 0.9630 0.9630 1.0090 1.0090 2.8773 2.8773 2.9404 2.9404 3.0339 3.0339 3.0537 3.0537 3.1820 3.1820 3.2485 3.2485 8.1722 8.1722 8.3372 8.3372 8.8094 8.8094 9.0609 9.0609 9.4312 9.4312 9.5471 9.5471 9.9310 9.9310 10.1563 10.1566 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 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 = 0.2500-0.0302-0.1131 ( 30583 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5252 -40.5252 -40.5209 -40.5209 -40.5019 -40.5019 -40.4996 -40.4996 -40.4919 -40.4919 -40.4917 -40.4917 -40.4904 -40.4904 -40.4903 -40.4903 -12.1579 -12.1579 -11.8092 -11.8092 -11.7442 -11.7442 -11.6430 -11.6430 -11.2629 -11.2629 -11.2144 -11.2144 -11.0632 -11.0632 -10.9586 -10.9586 -1.7120 -1.7120 -1.5387 -1.5387 -1.3237 -1.3237 -1.0604 -1.0604 -1.0164 -1.0164 -0.7421 -0.7421 -0.6924 -0.6924 -0.0994 -0.0994 0.0084 0.0084 0.3645 0.3645 0.4978 0.4978 0.6122 0.6122 0.6894 0.6894 0.7479 0.7479 0.8201 0.8201 0.9228 0.9228 0.9948 0.9948 1.0392 1.0392 2.9137 2.9137 3.0035 3.0035 3.0782 3.0782 3.1772 3.1772 3.2381 3.2381 3.2912 3.2912 7.7040 7.7040 8.0262 8.0262 8.4387 8.4387 8.7131 8.7131 8.8310 8.8310 8.9801 8.9801 9.8651 9.8652 9.9772 9.9772 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 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 0.2216 0.3769 ( 30585 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5241 -40.5241 -40.5221 -40.5221 -40.5011 -40.5011 -40.5004 -40.5004 -40.4926 -40.4926 -40.4918 -40.4918 -40.4903 -40.4903 -40.4896 -40.4896 -12.0774 -12.0774 -11.8580 -11.8580 -11.7629 -11.7629 -11.6777 -11.6777 -11.2628 -11.2628 -11.1835 -11.1835 -11.0559 -11.0559 -10.9923 -10.9923 -1.5669 -1.5669 -1.4226 -1.4226 -1.0532 -1.0532 -1.0115 -1.0115 -0.7849 -0.7849 -0.6104 -0.6104 -0.4535 -0.4535 -0.3060 -0.3060 -0.0543 -0.0543 0.0113 0.0113 0.2313 0.2313 0.3982 0.3982 0.5996 0.5996 0.6637 0.6637 0.7357 0.7357 0.8087 0.8087 0.8945 0.8945 0.9842 0.9842 2.9832 2.9832 3.0222 3.0222 3.0581 3.0581 3.0704 3.0704 3.1775 3.1775 3.2018 3.2018 8.2679 8.2679 8.5168 8.5168 8.6168 8.6168 9.0948 9.0948 9.5026 9.5026 9.5663 9.5663 10.0462 10.0462 10.1025 10.1026 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 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 0.2216 0.6784 ( 30612 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5232 -40.5232 -40.5231 -40.5231 -40.5006 -40.5006 -40.5006 -40.5006 -40.4927 -40.4927 -40.4926 -40.4926 -40.4896 -40.4896 -40.4896 -40.4896 -11.9374 -11.9374 -11.9218 -11.9218 -11.7704 -11.7704 -11.7605 -11.7605 -11.2061 -11.2061 -11.2013 -11.2013 -11.0487 -11.0487 -11.0446 -11.0446 -1.1689 -1.1689 -1.1214 -1.1214 -0.9206 -0.9206 -0.8470 -0.8470 -0.7037 -0.7037 -0.6304 -0.6304 -0.5736 -0.5736 -0.5489 -0.5489 -0.4000 -0.4000 -0.3915 -0.3915 0.3790 0.3790 0.3857 0.3857 0.6997 0.6997 0.7106 0.7106 0.7642 0.7642 0.7736 0.7736 0.8610 0.8610 0.8803 0.8803 2.8327 2.8327 2.8358 2.8358 3.0139 3.0139 3.0235 3.0235 3.0486 3.0486 3.0587 3.0587 8.6527 8.6527 8.6951 8.6951 9.1353 9.1353 9.2169 9.2169 9.6309 9.6309 9.6450 9.6450 10.2809 10.2813 10.3007 10.3008 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 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 0.2216 0.9799 ( 30595 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5235 -40.5235 -40.5227 -40.5227 -40.5008 -40.5008 -40.5005 -40.5005 -40.4927 -40.4927 -40.4921 -40.4921 -40.4900 -40.4900 -40.4896 -40.4896 -12.0045 -12.0045 -11.8990 -11.8990 -11.7675 -11.7675 -11.7132 -11.7132 -11.2311 -11.2311 -11.1947 -11.1947 -11.0514 -11.0514 -11.0214 -11.0214 -1.4077 -1.4077 -1.2838 -1.2838 -0.9552 -0.9552 -0.8513 -0.8513 -0.7631 -0.7631 -0.5941 -0.5941 -0.4306 -0.4306 -0.3982 -0.3982 -0.3261 -0.3261 -0.2642 -0.2642 0.3278 0.3278 0.3815 0.3815 0.6430 0.6430 0.6900 0.6900 0.7227 0.7227 0.7812 0.7812 0.8780 0.8780 0.9580 0.9580 2.9008 2.9008 2.9249 2.9249 3.0097 3.0097 3.0274 3.0274 3.0965 3.0965 3.1230 3.1230 8.4502 8.4502 8.6175 8.6175 8.8961 8.8961 9.2487 9.2487 9.7856 9.7856 9.9346 9.9346 10.0334 10.0334 10.0530 10.0530 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 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 0.2216-0.2261 ( 30552 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5246 -40.5246 -40.5215 -40.5215 -40.5013 -40.5013 -40.5001 -40.5001 -40.4926 -40.4926 -40.4921 -40.4921 -40.4900 -40.4900 -40.4896 -40.4896 -12.1337 -12.1337 -11.8074 -11.8074 -11.7583 -11.7583 -11.6692 -11.6692 -11.2890 -11.2890 -11.1722 -11.1722 -11.0604 -11.0604 -10.9681 -10.9681 -1.6284 -1.6284 -1.5055 -1.5055 -1.1775 -1.1775 -1.1370 -1.1370 -0.8454 -0.8454 -0.6207 -0.6207 -0.5449 -0.5449 -0.2059 -0.2059 -0.0187 -0.0187 0.2092 0.2092 0.4342 0.4342 0.4718 0.4718 0.5107 0.5107 0.6217 0.6217 0.7667 0.7667 0.8300 0.8300 0.9156 0.9156 0.9682 0.9682 3.0194 3.0194 3.0232 3.0232 3.1712 3.1712 3.1901 3.1901 3.2629 3.2629 3.2748 3.2748 8.0402 8.0402 8.4564 8.4564 8.4891 8.4891 8.8774 8.8774 9.0898 9.0898 9.1348 9.1348 9.9435 9.9435 10.3692 10.3695 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 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 0.2216 0.0754 ( 30526 PWs) bands (ev): -42.6250 -42.6250 -42.6249 -42.6249 -40.5249 -40.5249 -40.5212 -40.5212 -40.5014 -40.5014 -40.5000 -40.5000 -40.4926 -40.4926 -40.4926 -40.4926 -40.4896 -40.4896 -40.4896 -40.4896 -12.1639 -12.1639 -11.7632 -11.7632 -11.7554 -11.7554 -11.6816 -11.6816 -11.3035 -11.3035 -11.1653 -11.1653 -11.0633 -11.0633 -10.9546 -10.9546 -1.6226 -1.6226 -1.5387 -1.5387 -1.2653 -1.2653 -1.2177 -1.2177 -0.9066 -0.9066 -0.6265 -0.6265 -0.6065 -0.6065 -0.1148 -0.1148 -0.0862 -0.0862 0.3533 0.3533 0.4218 0.4218 0.5456 0.5456 0.6162 0.6162 0.6725 0.6725 0.7600 0.7600 0.8158 0.8158 0.8959 0.8959 0.9477 0.9477 3.0184 3.0184 3.0413 3.0413 3.2439 3.2439 3.2626 3.2626 3.3190 3.3190 3.3213 3.3213 7.8787 7.8787 8.4352 8.4352 8.4752 8.4752 8.7188 8.7188 8.7575 8.7575 8.9820 8.9820 10.0284 10.0284 10.3843 10.3846 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 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 = 0.2500-0.5338-0.1884 ( 30585 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5237 -40.5237 -40.5225 -40.5225 -40.5013 -40.5013 -40.5001 -40.5001 -40.4926 -40.4926 -40.4917 -40.4917 -40.4904 -40.4904 -40.4895 -40.4895 -11.9831 -11.9831 -11.9499 -11.9499 -11.7314 -11.7314 -11.7163 -11.7163 -11.2429 -11.2429 -11.1919 -11.1919 -11.0479 -11.0479 -11.0175 -11.0175 -1.4726 -1.4726 -1.3561 -1.3561 -0.8803 -0.8803 -0.8551 -0.8551 -0.6708 -0.6708 -0.6631 -0.6631 -0.4233 -0.4233 -0.3584 -0.3584 -0.3156 -0.3156 -0.2736 -0.2736 0.3311 0.3311 0.4462 0.4462 0.5647 0.5647 0.6241 0.6241 0.6986 0.6986 0.8139 0.8139 0.9020 0.9020 0.9866 0.9866 2.8572 2.8572 2.9501 2.9501 2.9927 2.9927 3.0664 3.0664 3.1068 3.1068 3.1780 3.1780 8.4132 8.4132 8.5513 8.5513 9.0242 9.0242 9.2236 9.2236 9.7848 9.7848 9.8514 9.8514 9.9100 9.9101 10.1113 10.1115 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 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 = 0.2500-0.5338 0.1131 ( 30594 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5239 -40.5239 -40.5223 -40.5223 -40.5014 -40.5014 -40.5000 -40.5000 -40.4926 -40.4926 -40.4919 -40.4919 -40.4903 -40.4903 -40.4895 -40.4895 -11.9946 -11.9946 -11.9201 -11.9201 -11.7417 -11.7417 -11.7252 -11.7252 -11.2301 -11.2301 -11.1976 -11.1976 -11.0603 -11.0603 -11.0138 -11.0138 -1.4125 -1.4125 -1.3071 -1.3071 -0.9154 -0.9154 -0.8425 -0.8425 -0.7133 -0.7133 -0.7055 -0.7055 -0.4217 -0.4217 -0.3739 -0.3739 -0.3327 -0.3327 -0.2783 -0.2783 0.2983 0.2983 0.4306 0.4306 0.6150 0.6150 0.6486 0.6486 0.7445 0.7445 0.8499 0.8499 0.9008 0.9008 0.9865 0.9865 2.8483 2.8483 2.9342 2.9342 2.9727 2.9727 3.0459 3.0459 3.0711 3.0711 3.1452 3.1452 8.3673 8.3673 8.5756 8.5756 8.9146 8.9146 9.2401 9.2401 9.8011 9.8011 9.8992 9.8993 9.9402 9.9402 10.1232 10.1233 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 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 = 0.2500-0.5338 0.4146 ( 30561 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5233 -40.5233 -40.5228 -40.5228 -40.5011 -40.5011 -40.5005 -40.5005 -40.4926 -40.4926 -40.4919 -40.4919 -40.4901 -40.4901 -40.4895 -40.4895 -12.0498 -12.0498 -11.9164 -11.9164 -11.7238 -11.7238 -11.6874 -11.6874 -11.2890 -11.2890 -11.1640 -11.1640 -11.0358 -11.0358 -11.0038 -11.0038 -1.5881 -1.5881 -1.4665 -1.4665 -1.1027 -1.1027 -0.6743 -0.6743 -0.6514 -0.6514 -0.5755 -0.5755 -0.4106 -0.4106 -0.3447 -0.3447 -0.2766 -0.2766 0.0733 0.0733 0.2315 0.2315 0.3418 0.3418 0.4742 0.4742 0.5916 0.5916 0.6470 0.6470 0.7165 0.7165 0.8764 0.8764 0.9321 0.9321 2.9788 2.9788 3.0181 3.0181 3.0738 3.0738 3.1340 3.1340 3.2611 3.2611 3.2932 3.2932 8.5186 8.5186 8.5800 8.5800 8.9919 8.9919 9.2798 9.2798 9.5560 9.5560 9.6966 9.6966 9.8857 9.8857 10.0272 10.0272 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 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 = 0.2500-0.5338-0.7914 ( 30560 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5241 -40.5241 -40.5220 -40.5220 -40.5008 -40.5008 -40.5007 -40.5007 -40.4931 -40.4931 -40.4926 -40.4926 -40.4895 -40.4895 -40.4892 -40.4892 -12.1187 -12.1187 -11.8077 -11.8077 -11.7571 -11.7571 -11.6913 -11.6913 -11.3228 -11.3228 -11.1330 -11.1330 -11.0579 -11.0579 -10.9716 -10.9716 -1.6133 -1.6133 -1.3519 -1.3519 -1.2161 -1.2161 -1.0944 -1.0944 -0.6218 -0.6218 -0.4615 -0.4615 -0.4277 -0.4277 -0.2832 -0.2832 -0.1075 -0.1075 0.1389 0.1389 0.2779 0.2779 0.3334 0.3334 0.3562 0.3562 0.5293 0.5293 0.6850 0.6850 0.7394 0.7394 0.8030 0.8030 0.8676 0.8676 3.0685 3.0685 3.1390 3.1390 3.2441 3.2441 3.2540 3.2540 3.2986 3.2986 3.3135 3.3135 8.3771 8.3771 8.6245 8.6245 8.8513 8.8513 9.0429 9.0429 9.3593 9.3593 9.4225 9.4225 9.9882 9.9882 10.3677 10.3677 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 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 = 0.2500-0.5338-0.4899 ( 30574 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5236 -40.5236 -40.5225 -40.5225 -40.5010 -40.5010 -40.5006 -40.5006 -40.4926 -40.4926 -40.4923 -40.4923 -40.4898 -40.4898 -40.4895 -40.4895 -12.0763 -12.0763 -11.8879 -11.8879 -11.7253 -11.7253 -11.6870 -11.6870 -11.3018 -11.3018 -11.1537 -11.1537 -11.0429 -11.0429 -10.9915 -10.9915 -1.6060 -1.6060 -1.4493 -1.4493 -1.1824 -1.1824 -0.7505 -0.7505 -0.6289 -0.6289 -0.5485 -0.5485 -0.3753 -0.3753 -0.3603 -0.3603 -0.1938 -0.1938 0.1214 0.1214 0.2045 0.2045 0.2829 0.2829 0.4897 0.4897 0.5886 0.5886 0.6401 0.6401 0.7052 0.7052 0.8612 0.8612 0.9040 0.9040 3.0337 3.0337 3.0401 3.0401 3.1161 3.1161 3.1596 3.1596 3.2944 3.2944 3.3178 3.3178 8.4880 8.4880 8.6297 8.6297 8.8822 8.8822 9.3041 9.3041 9.4547 9.4547 9.5516 9.5516 9.8810 9.8810 10.1348 10.1348 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 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 = 0.2500-0.2820 0.0000 ( 30590 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5249 -40.5249 -40.5213 -40.5213 -40.5020 -40.5020 -40.4995 -40.4995 -40.4918 -40.4918 -40.4917 -40.4917 -40.4905 -40.4905 -40.4902 -40.4902 -12.1059 -12.1059 -11.8463 -11.8463 -11.7514 -11.7514 -11.6575 -11.6575 -11.2320 -11.2320 -11.2272 -11.2272 -11.0710 -11.0710 -10.9757 -10.9757 -1.5670 -1.5670 -1.5597 -1.5597 -1.0510 -1.0510 -1.0233 -1.0233 -0.9554 -0.9554 -0.7944 -0.7944 -0.5724 -0.5724 -0.1005 -0.1005 -0.0203 -0.0203 -0.0055 -0.0055 0.2978 0.2978 0.6641 0.6641 0.6792 0.6792 0.7815 0.7815 0.8420 0.8420 0.8649 0.8649 0.9208 0.9208 1.0944 1.0944 2.9017 2.9017 2.9662 2.9662 3.0292 3.0292 3.0476 3.0476 3.1134 3.1134 3.1977 3.1977 7.9154 7.9154 8.1671 8.1671 8.4818 8.4818 8.8963 8.8963 9.3089 9.3089 9.3284 9.3284 9.8850 9.8850 9.9597 9.9597 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 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 = 0.2500-0.2820 0.3015 ( 30571 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5242 -40.5242 -40.5220 -40.5220 -40.5018 -40.5018 -40.4999 -40.4999 -40.4918 -40.4918 -40.4914 -40.4914 -40.4907 -40.4907 -40.4902 -40.4902 -12.0509 -12.0509 -11.9396 -11.9396 -11.7125 -11.7125 -11.6641 -11.6641 -11.2611 -11.2611 -11.2016 -11.2016 -11.0445 -11.0445 -10.9947 -10.9947 -1.6964 -1.6964 -1.4654 -1.4654 -1.0107 -1.0107 -0.9363 -0.9363 -0.6685 -0.6685 -0.6255 -0.6255 -0.5784 -0.5784 -0.3692 -0.3692 -0.0310 -0.0310 0.0216 0.0216 0.3183 0.3183 0.4844 0.4844 0.6127 0.6127 0.6852 0.6852 0.7599 0.7599 0.8024 0.8024 0.8540 0.8540 1.0282 1.0282 2.8437 2.8437 2.9542 2.9542 3.0291 3.0291 3.0713 3.0713 3.2377 3.2377 3.3070 3.3070 8.2187 8.2187 8.3651 8.3651 8.9025 8.9025 9.0346 9.0346 9.3139 9.3139 9.5177 9.5177 9.9137 9.9137 10.1372 10.1374 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 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 = 0.2500-0.2820 0.6030 ( 30558 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5231 -40.5231 -40.5230 -40.5230 -40.5013 -40.5013 -40.5003 -40.5003 -40.4929 -40.4929 -40.4918 -40.4918 -40.4902 -40.4902 -40.4892 -40.4892 -12.0332 -12.0332 -11.9178 -11.9178 -11.7372 -11.7372 -11.6909 -11.6909 -11.2970 -11.2970 -11.1520 -11.1520 -11.0322 -11.0322 -11.0127 -11.0127 -1.5666 -1.5666 -1.3983 -1.3983 -1.0117 -1.0117 -0.6959 -0.6959 -0.6766 -0.6766 -0.6067 -0.6067 -0.3931 -0.3931 -0.3686 -0.3686 -0.1970 -0.1970 0.0421 0.0421 0.1659 0.1659 0.3459 0.3459 0.4309 0.4309 0.5505 0.5505 0.7022 0.7022 0.7308 0.7308 0.7609 0.7609 0.8979 0.8979 2.9901 2.9901 3.0287 3.0287 3.0883 3.0883 3.1375 3.1375 3.2118 3.2118 3.2775 3.2775 8.6543 8.6543 8.7724 8.7724 9.0092 9.0092 9.2721 9.2721 9.7071 9.7072 9.7692 9.7692 9.9858 9.9858 10.0844 10.0844 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 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 0.0604-0.3769 ( 30558 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5231 -40.5231 -40.5231 -40.5231 -40.5008 -40.5008 -40.5008 -40.5008 -40.4918 -40.4918 -40.4918 -40.4918 -40.4903 -40.4903 -40.4903 -40.4903 -11.9966 -11.9966 -11.9966 -11.9966 -11.6906 -11.6906 -11.6906 -11.6906 -11.2287 -11.2287 -11.2287 -11.2287 -11.0191 -11.0191 -11.0191 -11.0191 -1.5960 -1.5960 -1.5960 -1.5960 -0.9384 -0.9384 -0.9383 -0.9383 -0.5114 -0.5114 -0.5114 -0.5114 -0.4402 -0.4402 -0.4402 -0.4402 -0.1485 -0.1485 -0.1485 -0.1485 0.3459 0.3459 0.3459 0.3459 0.5944 0.5944 0.5944 0.5944 0.7271 0.7271 0.7271 0.7271 0.9950 0.9950 0.9950 0.9950 2.9072 2.9072 2.9072 2.9072 3.0652 3.0652 3.0652 3.0652 3.2896 3.2896 3.2896 3.2896 8.3330 8.3330 8.3330 8.3330 9.1970 9.1970 9.1970 9.1970 9.5021 9.5021 9.5022 9.5022 9.9121 9.9121 9.9121 9.9121 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 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 0.0604-0.0754 ( 30581 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5240 -40.5240 -40.5222 -40.5222 -40.5011 -40.5011 -40.5004 -40.5004 -40.4926 -40.4926 -40.4918 -40.4918 -40.4903 -40.4903 -40.4896 -40.4896 -12.0739 -12.0739 -11.8706 -11.8706 -11.7534 -11.7534 -11.6780 -11.6780 -11.2612 -11.2612 -11.1863 -11.1863 -11.0536 -11.0536 -10.9935 -10.9935 -1.5800 -1.5800 -1.4188 -1.4188 -1.1343 -1.1343 -0.8941 -0.8941 -0.7842 -0.7842 -0.6038 -0.6038 -0.4543 -0.4543 -0.3097 -0.3097 -0.1299 -0.1299 0.0533 0.0533 0.2366 0.2366 0.4150 0.4150 0.5936 0.5936 0.6474 0.6474 0.7250 0.7250 0.8102 0.8102 0.9028 0.9028 0.9882 0.9882 2.9740 2.9740 3.0094 3.0094 3.0417 3.0417 3.0834 3.0834 3.1917 3.1917 3.2140 3.2140 8.2705 8.2705 8.4685 8.4685 8.6975 8.6975 9.1064 9.1064 9.5002 9.5002 9.5574 9.5574 9.9989 9.9989 10.1120 10.1121 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 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 0.0604 0.2261 ( 30585 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5237 -40.5237 -40.5226 -40.5226 -40.5010 -40.5010 -40.5006 -40.5006 -40.4921 -40.4921 -40.4918 -40.4918 -40.4903 -40.4903 -40.4900 -40.4900 -12.0468 -12.0468 -11.9319 -11.9319 -11.7155 -11.7155 -11.6808 -11.6808 -11.2495 -11.2495 -11.2045 -11.2045 -11.0385 -11.0385 -11.0027 -11.0027 -1.6180 -1.6180 -1.4982 -1.4982 -1.1044 -1.1044 -0.8262 -0.8262 -0.6005 -0.6005 -0.5454 -0.5454 -0.4531 -0.4531 -0.3589 -0.3589 -0.2969 -0.2969 0.0193 0.0193 0.3074 0.3074 0.4330 0.4330 0.5539 0.5539 0.6015 0.6015 0.7113 0.7113 0.7772 0.7772 0.9532 0.9532 1.0034 1.0034 2.9288 2.9288 2.9394 2.9394 3.0475 3.0475 3.0812 3.0812 3.2572 3.2572 3.2662 3.2662 8.2919 8.2919 8.3815 8.3815 8.9993 8.9993 9.1730 9.1730 9.4706 9.4706 9.5275 9.5275 9.8746 9.8746 10.0267 10.0268 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 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0.9020 0.9020 0.9866 0.9866 2.8572 2.8572 2.9501 2.9501 2.9927 2.9927 3.0664 3.0664 3.1068 3.1068 3.1780 3.1780 8.4132 8.4132 8.5513 8.5513 9.0242 9.0242 9.2236 9.2236 9.7848 9.7848 9.8514 9.8514 9.9100 9.9100 10.1112 10.1115 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 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 0.3122 0.1131 ( 30594 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5239 -40.5239 -40.5223 -40.5223 -40.5014 -40.5014 -40.5000 -40.5000 -40.4926 -40.4926 -40.4919 -40.4919 -40.4903 -40.4903 -40.4895 -40.4895 -11.9946 -11.9946 -11.9201 -11.9201 -11.7417 -11.7417 -11.7252 -11.7252 -11.2301 -11.2301 -11.1976 -11.1976 -11.0603 -11.0603 -11.0138 -11.0138 -1.4125 -1.4125 -1.3071 -1.3071 -0.9154 -0.9154 -0.8425 -0.8425 -0.7133 -0.7133 -0.7055 -0.7055 -0.4217 -0.4217 -0.3739 -0.3739 -0.3327 -0.3327 -0.2783 -0.2783 0.2983 0.2983 0.4306 0.4306 0.6150 0.6150 0.6486 0.6486 0.7445 0.7445 0.8499 0.8499 0.9008 0.9008 0.9865 0.9865 2.8483 2.8483 2.9342 2.9342 2.9727 2.9727 3.0459 3.0459 3.0711 3.0711 3.1452 3.1452 8.3673 8.3673 8.5756 8.5756 8.9146 8.9146 9.2401 9.2401 9.8011 9.8011 9.8993 9.8993 9.9402 9.9402 10.1232 10.1233 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 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 0.3122 0.4146 ( 30561 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5233 -40.5233 -40.5228 -40.5228 -40.5011 -40.5011 -40.5005 -40.5005 -40.4926 -40.4926 -40.4919 -40.4919 -40.4901 -40.4901 -40.4895 -40.4895 -12.0498 -12.0498 -11.9164 -11.9164 -11.7238 -11.7238 -11.6874 -11.6874 -11.2890 -11.2890 -11.1640 -11.1640 -11.0358 -11.0358 -11.0038 -11.0038 -1.5881 -1.5881 -1.4665 -1.4665 -1.1027 -1.1027 -0.6743 -0.6743 -0.6514 -0.6514 -0.5755 -0.5755 -0.4106 -0.4106 -0.3447 -0.3447 -0.2766 -0.2766 0.0733 0.0733 0.2315 0.2315 0.3418 0.3418 0.4742 0.4742 0.5916 0.5916 0.6470 0.6470 0.7165 0.7165 0.8764 0.8764 0.9321 0.9321 2.9788 2.9788 3.0181 3.0181 3.0738 3.0738 3.1340 3.1340 3.2611 3.2611 3.2932 3.2932 8.5186 8.5186 8.5800 8.5800 8.9919 8.9919 9.2798 9.2798 9.5560 9.5560 9.6966 9.6966 9.8857 9.8857 10.0270 10.0272 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 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 0.3122-0.7914 ( 30560 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5241 -40.5241 -40.5220 -40.5220 -40.5008 -40.5008 -40.5007 -40.5007 -40.4931 -40.4931 -40.4926 -40.4926 -40.4895 -40.4895 -40.4892 -40.4892 -12.1187 -12.1187 -11.8077 -11.8077 -11.7571 -11.7571 -11.6913 -11.6913 -11.3228 -11.3228 -11.1330 -11.1330 -11.0579 -11.0579 -10.9716 -10.9716 -1.6133 -1.6133 -1.3519 -1.3519 -1.2161 -1.2161 -1.0944 -1.0944 -0.6218 -0.6218 -0.4615 -0.4615 -0.4277 -0.4277 -0.2832 -0.2832 -0.1075 -0.1075 0.1389 0.1389 0.2779 0.2779 0.3334 0.3334 0.3562 0.3562 0.5293 0.5293 0.6850 0.6850 0.7394 0.7394 0.8030 0.8030 0.8676 0.8676 3.0685 3.0685 3.1390 3.1390 3.2441 3.2441 3.2540 3.2540 3.2986 3.2986 3.3135 3.3135 8.3771 8.3771 8.6245 8.6245 8.8513 8.8513 9.0429 9.0429 9.3593 9.3593 9.4225 9.4225 9.9882 9.9882 10.3676 10.3677 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 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 0.3122-0.4899 ( 30574 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5236 -40.5236 -40.5225 -40.5225 -40.5010 -40.5010 -40.5006 -40.5006 -40.4926 -40.4926 -40.4923 -40.4923 -40.4898 -40.4898 -40.4895 -40.4895 -12.0763 -12.0763 -11.8879 -11.8879 -11.7253 -11.7253 -11.6870 -11.6870 -11.3018 -11.3018 -11.1537 -11.1537 -11.0429 -11.0429 -10.9915 -10.9915 -1.6060 -1.6060 -1.4493 -1.4493 -1.1824 -1.1824 -0.7505 -0.7505 -0.6289 -0.6289 -0.5485 -0.5485 -0.3753 -0.3753 -0.3603 -0.3603 -0.1938 -0.1938 0.1214 0.1214 0.2045 0.2045 0.2829 0.2829 0.4897 0.4897 0.5886 0.5886 0.6401 0.6401 0.7052 0.7052 0.8612 0.8612 0.9040 0.9040 3.0337 3.0337 3.0401 3.0401 3.1161 3.1161 3.1596 3.1596 3.2944 3.2944 3.3178 3.3178 8.4880 8.4880 8.6297 8.6297 8.8822 8.8822 9.3041 9.3041 9.4547 9.4547 9.5516 9.5516 9.8810 9.8810 10.1348 10.1348 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 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9.5536 9.5536 9.9014 9.9014 9.9392 9.9393 10.3606 10.3606 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 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 =-0.5000-0.4432-0.4522 ( 30550 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5232 -40.5232 -40.5229 -40.5229 -40.5013 -40.5013 -40.5002 -40.5002 -40.4932 -40.4932 -40.4914 -40.4914 -40.4907 -40.4907 -40.4890 -40.4890 -12.0145 -12.0145 -11.8927 -11.8927 -11.7794 -11.7794 -11.6967 -11.6967 -11.2849 -11.2849 -11.1508 -11.1508 -11.0345 -11.0345 -11.0257 -11.0257 -1.5064 -1.5064 -1.1497 -1.1497 -1.0292 -1.0292 -0.8834 -0.8834 -0.6658 -0.6658 -0.6581 -0.6581 -0.3490 -0.3490 -0.3128 -0.3128 -0.2421 -0.2421 -0.1220 -0.1220 0.2458 0.2458 0.3501 0.3501 0.4466 0.4466 0.4928 0.4928 0.7074 0.7074 0.7565 0.7565 0.7868 0.7868 0.9149 0.9149 3.0025 3.0025 3.0203 3.0203 3.0590 3.0590 3.0754 3.0754 3.1366 3.1366 3.1865 3.1865 8.8527 8.8527 8.8564 8.8564 8.8640 8.8640 9.2430 9.2430 9.7144 9.7144 9.7441 9.7441 10.0379 10.0379 10.2063 10.2063 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 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 =-0.5000-0.4432-0.1507 ( 30600 PWs) bands (ev): -42.6250 -42.6250 -42.6250 -42.6250 -40.5239 -40.5239 -40.5221 -40.5221 -40.5009 -40.5009 -40.5006 -40.5006 -40.4932 -40.4932 -40.4929 -40.4929 -40.4892 -40.4892 -40.4890 -40.4890 -12.1170 -12.1170 -11.7950 -11.7950 -11.7593 -11.7593 -11.7041 -11.7041 -11.3405 -11.3405 -11.1148 -11.1148 -11.0593 -11.0593 -10.9697 -10.9697 -1.6032 -1.6032 -1.2743 -1.2743 -1.1898 -1.1898 -1.1290 -1.1290 -0.4854 -0.4854 -0.4049 -0.4049 -0.3193 -0.3193 -0.2895 -0.2895 -0.2023 -0.2023 0.1093 0.1093 0.1883 0.1883 0.1954 0.1954 0.2980 0.2980 0.5246 0.5246 0.6366 0.6366 0.6988 0.6988 0.7499 0.7499 0.8074 0.8074 3.1057 3.1057 3.2029 3.2029 3.2963 3.2963 3.2982 3.2982 3.3081 3.3081 3.3358 3.3358 8.5432 8.5432 8.6752 8.6752 8.9696 8.9696 9.0490 9.0490 9.5205 9.5205 10.0449 10.0449 10.0850 10.0850 10.1114 10.1114 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 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 3.7788 ev ! total energy = -422.97428405 Ry Harris-Foulkes estimate = -422.97428405 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -138.30202103 Ry hartree contribution = 90.74194309 Ry xc contribution = -117.48017146 Ry ewald contribution = -257.93403465 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Li5Cl3O.save init_run : 20.02s CPU 20.33s WALL ( 1 calls) electrons : 553.88s CPU 557.66s WALL ( 1 calls) Called by init_run: wfcinit : 19.55s CPU 19.76s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 479.21s CPU 482.35s WALL ( 13 calls) sum_band : 72.84s CPU 73.26s WALL ( 13 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.19s CPU 0.20s WALL ( 14 calls) newd : 1.51s CPU 1.55s WALL ( 14 calls) mix_rho : 0.14s CPU 0.14s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.68s CPU 1.72s WALL ( 1080 calls) cegterg : 460.60s CPU 463.29s WALL ( 520 calls) Called by sum_band: sum_band:bec : 4.47s CPU 4.48s WALL ( 520 calls) addusdens : 0.85s CPU 0.85s WALL ( 13 calls) Called by *egterg: h_psi : 354.58s CPU 357.20s WALL ( 3013 calls) s_psi : 17.45s CPU 17.43s WALL ( 3013 calls) g_psi : 0.41s CPU 0.45s WALL ( 2453 calls) cdiaghg : 58.58s CPU 58.80s WALL ( 2973 calls) cegterg:over : 15.58s CPU 15.52s WALL ( 2453 calls) cegterg:upda : 15.03s CPU 15.10s WALL ( 2453 calls) cegterg:last : 4.74s CPU 4.80s WALL ( 523 calls) cdiaghg:chol : 2.48s CPU 2.65s WALL ( 2973 calls) cdiaghg:inve : 1.94s CPU 1.85s WALL ( 2973 calls) cdiaghg:para : 3.83s CPU 3.72s WALL ( 5946 calls) Called by h_psi: h_psi:vloc : 315.09s CPU 317.64s WALL ( 3013 calls) h_psi:vnl : 38.47s CPU 38.59s WALL ( 3013 calls) add_vuspsi : 18.98s CPU 19.05s WALL ( 3013 calls) General routines calbec : 26.24s CPU 26.29s WALL ( 3533 calls) fft : 0.32s CPU 0.34s WALL ( 262 calls) fftw : 357.94s CPU 360.66s WALL ( 658852 calls) Parallel routines fft_scatter : 161.99s CPU 162.88s WALL ( 659114 calls) PWSCF : 9m54.21s CPU 10m 3.77s WALL This run was terminated on: 6:15:51 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=