Program PWSCF v.5.1.1 starts on 20Jul2015 at 1:23:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 44 12 2061 1372 210 Max 58 45 13 2065 1398 216 Sum 2763 2121 599 99029 66519 10179 bravais-lattice index = 14 lattice parameter (alat) = 12.8879 a.u. unit-cell volume = 1577.8421 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.887931 celldm(2)= 1.002933 celldm(3)= 1.017595 celldm(4)= -0.478692 celldm(5)= -0.013962 celldm(6)= -0.492424 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.493868 0.872908 0.000000 ) a(3) = ( -0.014208 -0.567711 0.844395 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.565773 0.397212 ) b(2) = ( 0.000000 1.145596 0.770218 ) b(3) = ( 0.000000 0.000000 1.184281 ) PseudoPot. # 1 for Cl read from file: /home/autes/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. # 2 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Ga 13.00 69.72300 Ga( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 42 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 0.2960701), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5921403), wk = 0.0125000 k( 4) = ( 0.0000000 0.2291192 0.1540436), wk = 0.0250000 k( 5) = ( 0.0000000 0.2291192 0.4501138), wk = 0.0250000 k( 6) = ( 0.0000000 0.2291192 -0.4380967), wk = 0.0250000 k( 7) = ( 0.0000000 0.2291192 -0.1420265), wk = 0.0250000 k( 8) = ( 0.0000000 0.4582384 0.3080872), wk = 0.0250000 k( 9) = ( 0.0000000 0.4582384 0.6041574), wk = 0.0250000 k( 10) = ( 0.0000000 0.4582384 -0.2840530), wk = 0.0250000 k( 11) = ( 0.0000000 0.4582384 0.0120171), wk = 0.0250000 k( 12) = ( 0.2500000 0.1414432 0.0993030), wk = 0.0250000 k( 13) = ( 0.2500000 0.1414432 0.3953731), wk = 0.0250000 k( 14) = ( 0.2500000 0.1414432 -0.4928373), wk = 0.0250000 k( 15) = ( 0.2500000 0.1414432 -0.1967672), wk = 0.0250000 k( 16) = ( 0.2500000 0.3705624 0.2533466), wk = 0.0250000 k( 17) = ( 0.2500000 0.3705624 0.5494167), wk = 0.0250000 k( 18) = ( 0.2500000 0.3705624 -0.3387937), wk = 0.0250000 k( 19) = ( 0.2500000 0.3705624 -0.0427236), wk = 0.0250000 k( 20) = ( 0.2500000 0.5996816 0.4073902), wk = 0.0250000 k( 21) = ( 0.2500000 0.5996816 0.7034603), wk = 0.0250000 k( 22) = ( 0.2500000 0.5996816 -0.1847501), wk = 0.0250000 k( 23) = ( 0.2500000 0.5996816 0.1113201), wk = 0.0250000 k( 24) = ( 0.2500000 -0.3167952 -0.2087843), wk = 0.0250000 k( 25) = ( 0.2500000 -0.3167952 0.0872859), wk = 0.0250000 k( 26) = ( 0.2500000 -0.3167952 -0.8009246), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3167952 -0.5048544), wk = 0.0250000 k( 28) = ( 0.2500000 -0.0876760 -0.0547407), wk = 0.0250000 k( 29) = ( 0.2500000 -0.0876760 0.2413295), wk = 0.0250000 k( 30) = ( 0.2500000 -0.0876760 -0.6468809), wk = 0.0250000 k( 31) = ( 0.2500000 -0.0876760 -0.3508108), wk = 0.0250000 k( 32) = ( -0.5000000 -0.2828864 -0.1986059), wk = 0.0125000 k( 33) = ( -0.5000000 -0.2828864 0.0974642), wk = 0.0250000 k( 34) = ( -0.5000000 -0.2828864 -0.7907462), wk = 0.0125000 k( 35) = ( -0.5000000 -0.0537672 -0.0445623), wk = 0.0250000 k( 36) = ( -0.5000000 -0.0537672 0.2515078), wk = 0.0250000 k( 37) = ( -0.5000000 -0.0537672 -0.6367026), wk = 0.0250000 k( 38) = ( -0.5000000 -0.0537672 -0.3406324), wk = 0.0250000 k( 39) = ( -0.5000000 0.1753520 0.1094813), wk = 0.0250000 k( 40) = ( -0.5000000 0.1753520 0.4055515), wk = 0.0250000 k( 41) = ( -0.5000000 0.1753520 -0.4826590), wk = 0.0250000 k( 42) = ( -0.5000000 0.1753520 -0.1865888), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0250000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0250000 k( 16) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2000000 -0.2500000), wk = 0.0250000 k( 20) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0250000 k( 22) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.4000000 -0.2500000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.4000000 -0.0000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.4000000 0.2500000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.4000000 -0.5000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.4000000 -0.2500000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2000000 0.0000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2000000 -0.5000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2000000 -0.2500000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0125000 k( 35) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2000000 -0.2500000), wk = 0.0250000 k( 39) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0250000 k( 40) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 41) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0250000 k( 42) = ( -0.5000000 0.4000000 -0.2500000), wk = 0.0250000 Dense grid: 99029 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 66519 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 362, 82) NL pseudopotentials 0.75 Mb ( 181, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2064) G-vector shells 0.02 Mb ( 2043) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.81 Mb ( 362, 328) Each subspace H/S matrix 1.64 Mb ( 328, 328) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 67.99454, renormalised to 68.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 48.6 secs per-process dynamical memory: 60.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 98.2 secs total energy = -548.07336648 Ry Harris-Foulkes estimate = -548.37056125 Ry estimated scf accuracy < 0.72769082 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 2.0 total cpu time spent up to now is 130.1 secs total energy = -548.12879798 Ry Harris-Foulkes estimate = -548.18314517 Ry estimated scf accuracy < 0.17427785 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 3.2 total cpu time spent up to now is 162.5 secs total energy = -548.13570160 Ry Harris-Foulkes estimate = -548.17049562 Ry estimated scf accuracy < 0.11290350 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 1.1 total cpu time spent up to now is 190.5 secs total energy = -548.14526432 Ry Harris-Foulkes estimate = -548.14911064 Ry estimated scf accuracy < 0.01666132 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 5.7 total cpu time spent up to now is 234.9 secs total energy = -548.14656159 Ry Harris-Foulkes estimate = -548.14864252 Ry estimated scf accuracy < 0.00646262 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.50E-06, avg # of iterations = 2.2 total cpu time spent up to now is 266.3 secs total energy = -548.14651449 Ry Harris-Foulkes estimate = -548.14918670 Ry estimated scf accuracy < 0.01653594 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.50E-06, avg # of iterations = 1.0 total cpu time spent up to now is 294.0 secs total energy = -548.14799365 Ry Harris-Foulkes estimate = -548.14819700 Ry estimated scf accuracy < 0.00121366 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-06, avg # of iterations = 1.4 total cpu time spent up to now is 322.5 secs total energy = -548.14810264 Ry Harris-Foulkes estimate = -548.14810550 Ry estimated scf accuracy < 0.00002081 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-08, avg # of iterations = 3.0 total cpu time spent up to now is 361.7 secs total energy = -548.14810608 Ry Harris-Foulkes estimate = -548.14810929 Ry estimated scf accuracy < 0.00001094 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 1.9 total cpu time spent up to now is 391.1 secs total energy = -548.14810673 Ry Harris-Foulkes estimate = -548.14810726 Ry estimated scf accuracy < 0.00000226 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 425.4 secs total energy = -548.14810712 Ry Harris-Foulkes estimate = -548.14810718 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 2.0 total cpu time spent up to now is 459.8 secs total energy = -548.14810713 Ry Harris-Foulkes estimate = -548.14810716 Ry estimated scf accuracy < 0.00000032 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 1.0 total cpu time spent up to now is 487.5 secs total energy = -548.14810715 Ry Harris-Foulkes estimate = -548.14810715 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 2.2 total cpu time spent up to now is 522.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8289 PWs) bands (ev): -19.3807 -19.3807 -19.2990 -19.2990 -15.6317 -15.6317 -15.5482 -15.5482 -15.3669 -15.3669 -15.3383 -15.3383 -14.6972 -14.6972 -14.4856 -14.4856 -14.2505 -14.2505 -14.1408 -14.1408 -13.8270 -13.8270 -13.0864 -13.0864 -13.0760 -13.0760 -12.6112 -12.6112 -11.6038 -11.6038 -10.9471 -10.9471 -5.3144 -5.3144 -5.2591 -5.2591 -3.9367 -3.9367 -3.9092 -3.9092 -3.5280 -3.5280 -2.8637 -2.8637 -2.6672 -2.6672 -1.7719 -1.7719 -1.6887 -1.6887 -1.3877 -1.3877 -0.7011 -0.7011 -0.1157 -0.1157 0.1378 0.1378 0.4007 0.4007 0.5469 0.5469 0.6568 0.6568 1.7632 1.7632 3.7614 3.7614 3.9659 3.9659 5.4251 5.4251 6.1402 6.1402 6.6383 6.6383 7.2694 7.2694 7.9353 7.9353 8.7334 8.7334 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 0.3434 0.3434 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 0.2961 ( 8286 PWs) bands (ev): -19.3777 -19.3777 -19.3011 -19.3011 -15.6272 -15.6272 -15.5530 -15.5530 -15.3643 -15.3643 -15.3411 -15.3411 -14.6903 -14.6903 -14.4857 -14.4857 -14.2449 -14.2449 -14.1419 -14.1419 -13.8060 -13.8060 -13.1265 -13.1265 -13.0777 -13.0777 -12.6799 -12.6799 -11.5090 -11.5090 -10.9647 -10.9647 -5.3409 -5.3409 -5.1382 -5.1382 -3.9950 -3.9950 -3.7829 -3.7829 -3.4919 -3.4919 -2.8966 -2.8966 -2.7130 -2.7130 -1.9894 -1.9894 -1.5744 -1.5744 -1.3911 -1.3911 -0.5286 -0.5286 -0.1676 -0.1676 -0.1274 -0.1274 0.0854 0.0854 0.4949 0.4949 0.8380 0.8380 1.9667 1.9667 3.6072 3.6072 4.0921 4.0921 5.4734 5.4734 6.4215 6.4215 6.7042 6.7042 7.2182 7.2182 8.1226 8.1226 8.6218 8.6218 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 0.0000 0.0000 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 0.0000-0.5921 ( 8280 PWs) bands (ev): -19.3746 -19.3746 -19.3036 -19.3036 -15.6220 -15.6220 -15.5584 -15.5584 -15.3611 -15.3611 -15.3445 -15.3445 -14.6834 -14.6834 -14.4857 -14.4857 -14.2391 -14.2391 -14.1432 -14.1432 -13.7811 -13.7811 -13.1557 -13.1557 -13.0949 -13.0949 -12.7436 -12.7436 -11.3977 -11.3977 -11.0036 -11.0036 -5.3426 -5.3426 -5.0453 -5.0453 -3.9857 -3.9857 -3.7190 -3.7190 -3.4287 -3.4287 -2.8749 -2.8749 -2.7509 -2.7509 -2.3062 -2.3062 -1.4000 -1.4000 -1.3832 -1.3832 -0.5192 -0.5192 -0.3572 -0.3572 -0.1561 -0.1561 -0.0503 -0.0503 0.6028 0.6028 0.6475 0.6475 2.2786 2.2786 3.4678 3.4678 4.1050 4.1050 5.6461 5.6461 6.5694 6.5694 6.7094 6.7094 7.3362 7.3362 8.0811 8.0811 8.6664 8.6664 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 0.0000 0.0000 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 0.2291 0.1540 ( 8291 PWs) bands (ev): -19.3750 -19.3750 -19.3040 -19.3040 -15.6284 -15.6284 -15.5517 -15.5517 -15.3641 -15.3641 -15.3412 -15.3412 -14.6922 -14.6922 -14.4859 -14.4859 -14.2462 -14.2462 -14.1415 -14.1415 -13.8035 -13.8035 -13.1107 -13.1107 -13.1045 -13.1045 -12.6687 -12.6687 -11.4433 -11.4433 -11.0356 -11.0356 -5.3038 -5.3038 -5.1852 -5.1852 -3.9699 -3.9699 -3.7717 -3.7717 -3.4461 -3.4461 -2.9206 -2.9206 -2.8129 -2.8129 -1.9315 -1.9315 -1.6426 -1.6426 -1.3929 -1.3929 -0.6000 -0.6000 -0.2370 -0.2370 -0.1245 -0.1245 0.1347 0.1347 0.6607 0.6607 0.9056 0.9056 2.1883 2.1883 3.3866 3.3866 4.0293 4.0293 5.5262 5.5262 6.3634 6.3634 6.6098 6.6098 7.3055 7.3055 8.0288 8.0288 8.7951 8.7951 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 0.0049 0.0049 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 0.2291 0.4501 ( 8305 PWs) bands (ev): -19.3710 -19.3710 -19.3072 -19.3072 -15.6221 -15.6221 -15.5583 -15.5583 -15.3602 -15.3602 -15.3454 -15.3454 -14.6838 -14.6838 -14.4860 -14.4860 -14.2394 -14.2394 -14.1430 -14.1430 -13.7740 -13.7740 -13.1639 -13.1639 -13.1139 -13.1139 -12.7187 -12.7187 -11.4257 -11.4257 -10.9767 -10.9767 -5.3259 -5.3259 -5.0469 -5.0469 -4.0024 -4.0024 -3.6735 -3.6735 -3.4607 -3.4607 -2.9172 -2.9172 -2.8505 -2.8505 -2.2494 -2.2494 -1.4206 -1.4206 -1.3638 -1.3638 -0.5234 -0.5234 -0.2969 -0.2969 -0.1347 -0.1347 -0.0289 -0.0289 0.6476 0.6476 0.7184 0.7184 2.0748 2.0748 3.6116 3.6116 4.0600 4.0600 5.6786 5.6786 6.4681 6.4681 6.8420 6.8420 7.2656 7.2656 8.0983 8.0983 8.6945 8.6946 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 0.0005 0.0005 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 0.2291-0.4381 ( 8314 PWs) bands (ev): -19.3722 -19.3722 -19.3064 -19.3064 -15.6255 -15.6255 -15.5549 -15.5549 -15.3614 -15.3614 -15.3441 -15.3441 -14.6883 -14.6883 -14.4859 -14.4859 -14.2431 -14.2431 -14.1422 -14.1422 -13.7889 -13.7889 -13.1552 -13.1552 -13.0866 -13.0866 -12.6689 -12.6689 -11.5570 -11.5570 -10.9153 -10.9153 -5.3332 -5.3332 -5.0818 -5.0818 -3.9329 -3.9329 -3.6932 -3.6932 -3.5526 -3.5526 -2.9227 -2.9227 -2.8591 -2.8591 -2.0440 -2.0440 -1.4881 -1.4881 -1.3603 -1.3603 -0.5201 -0.5201 -0.1183 -0.1183 -0.0396 -0.0396 0.1091 0.1091 0.3764 0.3764 0.6271 0.6271 1.7545 1.7545 3.8872 3.8872 4.0956 4.0956 5.5450 5.5450 6.4189 6.4189 6.9879 6.9879 7.4778 7.4778 8.1603 8.1603 8.4748 8.4748 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 0.9942 0.9942 0.0000 0.0000 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 0.2291-0.1420 ( 8307 PWs) bands (ev): -19.3762 -19.3762 -19.3033 -19.3033 -15.6313 -15.6313 -15.5487 -15.5487 -15.3649 -15.3649 -15.3403 -15.3403 -14.6967 -14.6967 -14.4859 -14.4859 -14.2498 -14.2498 -14.1408 -14.1408 -13.8155 -13.8155 -13.1186 -13.1186 -13.0628 -13.0628 -12.6173 -12.6173 -11.5783 -11.5783 -10.9732 -10.9732 -5.3243 -5.3243 -5.2080 -5.2080 -3.8900 -3.8900 -3.8005 -3.8005 -3.5184 -3.5184 -2.8901 -2.8901 -2.8092 -2.8092 -1.7954 -1.7954 -1.6768 -1.6768 -1.3769 -1.3769 -0.7326 -0.7326 -0.1106 -0.1106 0.0811 0.0811 0.2836 0.2836 0.5607 0.5607 0.6546 0.6546 1.8467 1.8467 3.8377 3.8377 3.9420 3.9420 5.3925 5.3925 6.1735 6.1735 6.8724 6.8724 7.4590 7.4590 8.0171 8.0171 8.6167 8.6167 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 0.9998 0.9998 0.7519 0.7519 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 0.4582 0.3081 ( 8303 PWs) bands (ev): -19.3636 -19.3636 -19.3147 -19.3147 -15.6225 -15.6225 -15.5578 -15.5578 -15.3578 -15.3578 -15.3476 -15.3476 -14.6849 -14.6849 -14.4863 -14.4863 -14.2401 -14.2401 -14.1426 -14.1426 -13.7628 -13.7628 -13.1639 -13.1639 -13.1512 -13.1512 -12.6749 -12.6749 -11.4886 -11.4886 -10.9285 -10.9285 -5.2940 -5.2940 -5.0603 -5.0603 -3.9921 -3.9921 -3.5316 -3.5316 -3.4923 -3.4923 -3.1518 -3.1518 -2.9461 -2.9461 -2.1554 -2.1554 -1.4220 -1.4220 -1.3450 -1.3450 -0.5444 -0.5444 -0.1974 -0.1974 -0.0366 -0.0366 0.0426 0.0426 0.6514 0.6514 0.7289 0.7289 1.7750 1.7750 3.8361 3.8361 4.0069 4.0069 5.6974 5.6974 6.3461 6.3461 7.0503 7.0503 7.4357 7.4357 8.0759 8.0759 8.4497 8.4497 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 0.9999 0.9999 0.0251 0.0251 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 0.4582 0.6042 ( 8321 PWs) bands (ev): -19.3637 -19.3637 -19.3148 -19.3148 -15.6237 -15.6237 -15.5566 -15.5566 -15.3575 -15.3575 -15.3478 -15.3478 -14.6864 -14.6864 -14.4863 -14.4863 -14.2413 -14.2413 -14.1424 -14.1424 -13.7673 -13.7673 -13.1722 -13.1722 -13.1280 -13.1280 -12.6568 -12.6568 -11.5463 -11.5463 -10.9027 -10.9027 -5.2997 -5.2997 -5.0606 -5.0606 -3.9353 -3.9353 -3.5801 -3.5801 -3.4806 -3.4806 -3.1679 -3.1679 -2.9523 -2.9523 -2.0928 -2.0928 -1.4329 -1.4329 -1.3363 -1.3363 -0.5453 -0.5453 -0.1405 -0.1405 -0.0031 -0.0031 0.2235 0.2235 0.4939 0.4939 0.5147 0.5147 1.6815 1.6815 3.9546 3.9546 4.0404 4.0404 5.6650 5.6650 6.3810 6.3810 7.1218 7.1218 7.6455 7.6455 8.1621 8.1621 8.3735 8.3736 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 0.5454 0.5454 0.0022 0.0022 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 0.4582-0.2841 ( 8341 PWs) bands (ev): -19.3678 -19.3678 -19.3115 -19.3115 -15.6303 -15.6303 -15.5497 -15.5497 -15.3611 -15.3611 -15.3439 -15.3439 -14.6955 -14.6955 -14.4863 -14.4863 -14.2484 -14.2484 -14.1408 -14.1408 -13.7951 -13.7951 -13.1503 -13.1503 -13.0694 -13.0694 -12.6312 -12.6312 -11.5085 -11.5085 -11.0315 -11.0315 -5.3069 -5.3069 -5.1603 -5.1603 -3.8112 -3.8112 -3.5734 -3.5734 -3.4647 -3.4647 -3.1538 -3.1538 -2.9272 -2.9272 -1.8431 -1.8431 -1.6613 -1.6613 -1.3535 -1.3535 -0.7691 -0.7691 -0.2238 -0.2238 0.0496 0.0496 0.1801 0.1801 0.5574 0.5574 0.7146 0.7146 2.0283 2.0283 3.7191 3.7191 4.0185 4.0185 5.4144 5.4144 6.3003 6.3003 7.0763 7.0763 7.9066 7.9066 8.2362 8.2362 8.4533 8.4533 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 0.0109 0.0109 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 0.4582 0.0120 ( 8313 PWs) bands (ev): -19.3677 -19.3677 -19.3114 -19.3114 -15.6293 -15.6293 -15.5507 -15.5507 -15.3612 -15.3612 -15.3438 -15.3438 -14.6939 -14.6939 -14.4863 -14.4863 -14.2472 -14.2472 -14.1410 -14.1410 -13.7915 -13.7915 -13.1460 -13.1460 -13.0889 -13.0889 -12.6483 -12.6483 -11.4371 -11.4371 -11.0707 -11.0707 -5.2824 -5.2824 -5.1780 -5.1780 -3.8560 -3.8560 -3.5938 -3.5938 -3.4418 -3.4418 -3.1295 -3.1295 -2.9312 -2.9312 -1.8915 -1.8915 -1.6633 -1.6633 -1.3577 -1.3577 -0.7099 -0.7099 -0.2905 -0.2905 -0.0158 -0.0158 0.1556 0.1556 0.6484 0.6484 0.8140 0.8140 2.1918 2.1918 3.4945 3.4945 4.0117 4.0117 5.4967 5.4967 6.3183 6.3183 6.9031 6.9031 7.8236 7.8236 8.0698 8.0698 8.5996 8.5996 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 0.0177 0.0177 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 0.1414 0.0993 ( 8307 PWs) bands (ev): -19.3708 -19.3708 -19.3080 -19.3080 -15.6305 -15.6305 -15.5488 -15.5488 -15.3641 -15.3641 -15.3407 -15.3407 -14.6949 -14.6949 -14.4858 -14.4858 -14.2482 -14.2482 -14.1409 -14.1409 -13.8062 -13.8062 -13.2178 -13.2178 -12.9702 -12.9702 -12.6680 -12.6680 -11.5297 -11.5297 -10.9758 -10.9758 -5.2819 -5.2819 -5.1080 -5.1080 -4.0810 -4.0810 -3.6303 -3.6303 -3.5332 -3.5332 -3.0219 -3.0219 -2.7738 -2.7738 -1.8587 -1.8587 -1.6777 -1.6777 -1.4328 -1.4328 -0.6873 -0.6873 -0.1220 -0.1220 -0.0660 -0.0660 0.1161 0.1161 0.6479 0.6479 0.8539 0.8539 1.9764 1.9764 3.6171 3.6171 4.0664 4.0664 5.5757 5.5757 6.3955 6.3955 6.5880 6.5880 7.3337 7.3337 7.9878 7.9878 8.6545 8.6545 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 0.0003 0.0003 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 0.1414 0.3954 ( 8313 PWs) bands (ev): -19.3669 -19.3669 -19.3111 -19.3111 -15.6258 -15.6258 -15.5537 -15.5537 -15.3609 -15.3609 -15.3441 -15.3441 -14.6880 -14.6880 -14.4858 -14.4858 -14.2426 -14.2426 -14.1420 -14.1420 -13.7812 -13.7812 -13.2455 -13.2455 -12.9897 -12.9897 -12.7312 -12.7312 -11.4249 -11.4249 -11.0076 -11.0076 -5.3062 -5.3062 -4.9755 -4.9755 -4.0791 -4.0791 -3.5812 -3.5812 -3.4809 -3.4809 -3.0470 -3.0470 -2.7878 -2.7878 -2.1645 -2.1645 -1.5357 -1.5357 -1.3930 -1.3930 -0.5365 -0.5365 -0.4192 -0.4192 -0.1239 -0.1239 0.0195 0.0195 0.6241 0.6241 0.7951 0.7951 2.2566 2.2566 3.4978 3.4978 4.0476 4.0476 5.6962 5.6962 6.5075 6.5075 6.7612 6.7612 7.4409 7.4409 8.1566 8.1566 8.3375 8.3375 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 0.0013 0.0013 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 0.1414-0.4928 ( 8311 PWs) bands (ev): -19.3689 -19.3689 -19.3096 -19.3096 -15.6218 -15.6218 -15.5583 -15.5583 -15.3594 -15.3594 -15.3463 -15.3463 -14.6853 -14.6853 -14.4857 -14.4857 -14.2396 -14.2396 -14.1431 -14.1431 -13.7732 -13.7732 -13.2321 -13.2321 -13.0297 -13.0297 -12.7000 -12.7000 -11.4863 -11.4863 -10.9668 -10.9668 -5.3763 -5.3763 -4.9146 -4.9146 -4.0039 -4.0039 -3.6530 -3.6530 -3.4558 -3.4558 -2.9680 -2.9680 -2.8455 -2.8455 -2.2353 -2.2353 -1.5603 -1.5603 -1.4426 -1.4426 -0.4267 -0.4267 -0.2654 -0.2654 -0.0086 -0.0086 0.1100 0.1100 0.4301 0.4301 0.7489 0.7489 1.9408 1.9408 3.7422 3.7422 4.0334 4.0334 5.4319 5.4319 6.5392 6.5392 6.8320 6.8320 7.6078 7.6078 8.1349 8.1349 8.6952 8.6953 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 0.0037 0.0037 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 0.1414-0.1968 ( 8311 PWs) bands (ev): -19.3725 -19.3725 -19.3067 -19.3067 -15.6270 -15.6270 -15.5528 -15.5528 -15.3630 -15.3630 -15.3423 -15.3423 -14.6922 -14.6922 -14.4856 -14.4856 -14.2453 -14.2453 -14.1418 -14.1418 -13.7995 -13.7995 -13.2003 -13.2003 -13.0114 -13.0114 -12.6355 -12.6355 -11.5854 -11.5854 -10.9435 -10.9435 -5.3785 -5.3785 -5.0201 -5.0201 -3.9751 -3.9751 -3.7392 -3.7392 -3.5177 -3.5177 -2.9524 -2.9524 -2.8195 -2.8195 -1.9414 -1.9414 -1.6934 -1.6934 -1.4486 -1.4486 -0.5503 -0.5503 -0.1356 -0.1356 0.1384 0.1384 0.4345 0.4345 0.4940 0.4940 0.5435 0.5435 1.7332 1.7332 3.9165 3.9165 3.9759 3.9759 5.3262 5.3262 6.2472 6.2472 6.8144 6.8144 7.3447 7.3447 8.3665 8.3665 8.6400 8.6400 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 0.9518 0.9518 0.2002 0.2002 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 0.3706 0.2533 ( 8303 PWs) bands (ev): -19.3599 -19.3599 -19.3183 -19.3183 -15.6270 -15.6270 -15.5523 -15.5523 -15.3603 -15.3603 -15.3445 -15.3445 -14.6896 -14.6896 -14.4860 -14.4860 -14.2439 -14.2439 -14.1416 -14.1416 -13.7771 -13.7771 -13.2511 -13.2511 -13.0090 -13.0090 -12.6949 -12.6949 -11.4626 -11.4626 -10.9824 -10.9824 -5.2681 -5.2681 -5.0068 -5.0068 -4.0255 -4.0255 -3.5987 -3.5987 -3.3776 -3.3776 -3.1972 -3.1972 -2.9505 -2.9505 -2.0671 -2.0671 -1.5177 -1.5177 -1.4051 -1.4051 -0.5885 -0.5885 -0.2949 -0.2949 -0.1382 -0.1382 0.0463 0.0463 0.6865 0.6865 0.8350 0.8350 2.0682 2.0682 3.6602 3.6602 4.0122 4.0122 5.7361 5.7361 6.3618 6.3618 6.9692 6.9692 7.3877 7.3877 8.0322 8.0322 8.6389 8.6389 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 0.0171 0.0171 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 0.3706 0.5494 ( 8318 PWs) bands (ev): -19.3610 -19.3610 -19.3174 -19.3174 -15.6217 -15.6217 -15.5583 -15.5583 -15.3570 -15.3570 -15.3485 -15.3485 -14.6851 -14.6851 -14.4859 -14.4859 -14.2394 -14.2394 -14.1429 -14.1429 -13.7620 -13.7620 -13.2471 -13.2471 -13.0519 -13.0519 -12.6748 -12.6748 -11.5312 -11.5312 -10.9155 -10.9155 -5.3475 -5.3475 -4.9181 -4.9181 -3.9879 -3.9879 -3.5682 -3.5682 -3.4500 -3.4500 -3.1463 -3.1463 -2.9560 -2.9560 -2.1999 -2.1999 -1.5048 -1.5048 -1.4175 -1.4175 -0.4617 -0.4617 -0.2367 -0.2367 0.0684 0.0684 0.2337 0.2337 0.4778 0.4778 0.6357 0.6357 1.7089 1.7089 3.9394 3.9394 3.9840 3.9840 5.5624 5.5624 6.4262 6.4262 7.0384 7.0384 7.5892 7.5892 8.1467 8.1467 8.6486 8.6486 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 0.7861 0.7861 0.1216 0.1216 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 0.3706-0.3388 ( 8311 PWs) bands (ev): -19.3647 -19.3647 -19.3143 -19.3143 -15.6253 -15.6253 -15.5545 -15.5545 -15.3592 -15.3592 -15.3461 -15.3461 -14.6904 -14.6904 -14.4858 -14.4858 -14.2435 -14.2435 -14.1421 -14.1421 -13.7812 -13.7812 -13.2172 -13.2172 -13.0292 -13.0292 -12.6423 -12.6423 -11.5556 -11.5556 -10.9668 -10.9668 -5.3740 -5.3740 -4.9612 -4.9612 -3.8891 -3.8891 -3.5724 -3.5724 -3.4741 -3.4741 -3.1446 -3.1446 -2.9599 -2.9599 -1.9917 -1.9917 -1.6650 -1.6650 -1.4547 -1.4547 -0.5362 -0.5362 -0.1481 -0.1481 0.1177 0.1177 0.2849 0.2849 0.4357 0.4357 0.6232 0.6232 1.8010 1.8010 3.8960 3.8960 4.0013 4.0013 5.3392 5.3392 6.3580 6.3580 7.0074 7.0074 7.8889 7.8889 8.1501 8.1501 8.5285 8.5285 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 0.9889 0.9889 0.0374 0.0374 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 0.3706-0.0427 ( 8328 PWs) bands (ev): -19.3639 -19.3639 -19.3151 -19.3151 -15.6302 -15.6302 -15.5491 -15.5491 -15.3617 -15.3617 -15.3430 -15.3430 -14.6950 -14.6950 -14.4860 -14.4860 -14.2479 -14.2479 -14.1409 -14.1409 -13.7945 -13.7945 -13.2215 -13.2215 -12.9836 -12.9836 -12.6725 -12.6725 -11.4628 -11.4628 -11.0522 -11.0522 -5.2853 -5.2853 -5.0669 -5.0669 -3.9494 -3.9494 -3.5378 -3.5378 -3.4220 -3.4220 -3.1926 -3.1926 -2.9282 -2.9282 -1.8782 -1.8782 -1.7219 -1.7219 -1.4310 -1.4310 -0.7017 -0.7017 -0.2509 -0.2509 -0.0722 -0.0722 0.1643 0.1643 0.6769 0.6769 0.8212 0.8212 2.1893 2.1893 3.5241 3.5241 4.0297 4.0297 5.5121 5.5121 6.3952 6.3952 6.8790 6.8790 7.6937 7.6937 7.9274 7.9274 8.7127 8.7128 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 0.0048 0.0048 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 0.5997 0.4074 ( 8319 PWs) bands (ev): -19.3631 -19.3631 -19.3151 -19.3151 -15.6219 -15.6219 -15.5580 -15.5580 -15.3543 -15.3543 -15.3507 -15.3507 -14.6853 -14.6853 -14.4863 -14.4863 -14.2397 -14.2397 -14.1425 -14.1425 -13.7498 -13.7498 -13.2858 -13.2858 -13.0417 -13.0417 -12.6646 -12.6646 -11.5298 -11.5298 -10.9021 -10.9021 -5.3056 -5.3056 -4.9814 -4.9814 -3.9801 -3.9801 -3.7076 -3.7076 -3.5362 -3.5362 -3.0274 -3.0274 -2.8911 -2.8911 -2.1741 -2.1741 -1.4709 -1.4709 -1.3781 -1.3781 -0.5256 -0.5256 -0.2234 -0.2234 0.0144 0.0144 0.3047 0.3047 0.5752 0.5752 0.6274 0.6274 1.6470 1.6470 3.9461 3.9461 4.0068 4.0068 5.6073 5.6073 6.3234 6.3234 7.0630 7.0630 7.4439 7.4439 8.1663 8.1663 8.4795 8.4796 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 0.6916 0.6916 0.0252 0.0252 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 0.5997 0.7035 ( 8308 PWs) bands (ev): -19.3669 -19.3669 -19.3120 -19.3120 -15.6236 -15.6236 -15.5563 -15.5563 -15.3563 -15.3563 -15.3488 -15.3488 -14.6886 -14.6886 -14.4862 -14.4862 -14.2418 -14.2418 -14.1422 -14.1422 -13.7624 -13.7624 -13.2619 -13.2619 -13.0285 -13.0285 -12.6525 -12.6525 -11.4686 -11.4686 -11.0162 -11.0162 -5.3596 -5.3596 -4.9901 -4.9901 -3.9133 -3.9133 -3.7136 -3.7136 -3.4309 -3.4309 -3.0364 -3.0364 -2.9128 -2.9128 -2.0428 -2.0428 -1.6444 -1.6444 -1.4337 -1.4337 -0.5435 -0.5435 -0.2023 -0.2023 0.0189 0.0189 0.2093 0.2093 0.5372 0.5372 0.7791 0.7791 1.9767 1.9767 3.6776 3.6776 3.9919 3.9919 5.4084 5.4084 6.2970 6.2970 6.9518 6.9518 7.6834 7.6834 8.3341 8.3341 8.5957 8.5957 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 0.0720 0.0720 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 0.5997-0.1848 ( 8336 PWs) bands (ev): -19.3660 -19.3660 -19.3130 -19.3130 -15.6294 -15.6294 -15.5500 -15.5500 -15.3587 -15.3587 -15.3459 -15.3459 -14.6947 -14.6947 -14.4863 -14.4863 -14.2472 -14.2472 -14.1408 -14.1408 -13.7809 -13.7809 -13.2487 -13.2487 -12.9789 -12.9789 -12.6640 -12.6640 -11.4438 -11.4438 -11.0798 -11.0798 -5.2966 -5.2966 -5.0596 -5.0596 -3.9338 -3.9338 -3.6026 -3.6026 -3.4220 -3.4220 -3.0787 -3.0787 -2.9164 -2.9164 -1.8773 -1.8773 -1.7266 -1.7266 -1.3966 -1.3966 -0.7343 -0.7343 -0.3191 -0.3191 0.0101 0.0101 0.1464 0.1464 0.6376 0.6376 0.7519 0.7519 2.2291 2.2291 3.5415 3.5415 4.0258 4.0258 5.4318 5.4318 6.3129 6.3129 6.9952 6.9952 7.8945 7.8945 8.3176 8.3177 8.4031 8.4031 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 0.0064 0.0064 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 0.5997 0.1113 ( 8334 PWs) bands (ev): -19.3620 -19.3620 -19.3162 -19.3162 -15.6279 -15.6279 -15.5514 -15.5514 -15.3577 -15.3577 -15.3468 -15.3468 -14.6913 -14.6913 -14.4865 -14.4865 -14.2451 -14.2451 -14.1411 -14.1411 -13.7696 -13.7696 -13.2743 -13.2743 -12.9960 -12.9960 -12.6621 -12.6621 -11.5390 -11.5390 -10.9384 -10.9384 -5.2180 -5.2180 -5.0627 -5.0627 -3.9717 -3.9717 -3.6592 -3.6592 -3.5457 -3.5457 -3.0868 -3.0868 -2.9036 -2.9036 -1.9821 -1.9821 -1.5052 -1.5052 -1.3644 -1.3644 -0.6181 -0.6181 -0.1584 -0.1584 -0.0565 -0.0565 0.0328 0.0328 0.5520 0.5520 0.6827 0.6827 1.8593 1.8593 3.8844 3.8844 4.0259 4.0259 5.6994 5.6994 6.4137 6.4137 7.0157 7.0157 7.5430 7.5430 8.1977 8.1978 8.5908 8.5911 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 0.9952 0.9952 0.0063 0.0063 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 = 0.2500-0.3168-0.2088 ( 8323 PWs) bands (ev): -19.3743 -19.3743 -19.3046 -19.3046 -15.6224 -15.6224 -15.5576 -15.5576 -15.3585 -15.3585 -15.3465 -15.3465 -14.6871 -14.6871 -14.4863 -14.4863 -14.2407 -14.2407 -14.1425 -14.1425 -13.7614 -13.7614 -13.2783 -13.2783 -13.0171 -13.0171 -12.6739 -12.6739 -11.3932 -11.3932 -11.0561 -11.0561 -5.3565 -5.3565 -5.0317 -5.0317 -4.0222 -4.0222 -3.8191 -3.8191 -3.3901 -3.3901 -3.0020 -3.0020 -2.6723 -2.6723 -2.1180 -2.1180 -1.6297 -1.6297 -1.4317 -1.4317 -0.5129 -0.5129 -0.2591 -0.2591 0.0009 0.0009 0.0994 0.0994 0.6552 0.6552 0.8510 0.8510 2.1939 2.1939 3.4210 3.4210 4.0133 4.0133 5.4240 5.4240 6.3380 6.3380 6.6204 6.6204 7.3506 7.3506 8.1735 8.1735 8.7024 8.7025 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 0.0158 0.0158 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 = 0.2500-0.3168 0.0873 ( 8302 PWs) bands (ev): -19.3746 -19.3746 -19.3044 -19.3044 -15.6287 -15.6287 -15.5508 -15.5508 -15.3607 -15.3607 -15.3439 -15.3439 -14.6943 -14.6943 -14.4862 -14.4862 -14.2468 -14.2468 -14.1409 -14.1409 -13.7858 -13.7858 -13.2535 -13.2535 -12.9754 -12.9754 -12.6460 -12.6460 -11.4925 -11.4925 -11.0266 -11.0266 -5.3230 -5.3230 -5.0995 -5.0995 -4.0739 -4.0739 -3.6900 -3.6900 -3.4710 -3.4710 -2.9963 -2.9963 -2.6823 -2.6823 -1.8575 -1.8575 -1.7236 -1.7236 -1.3871 -1.3871 -0.7143 -0.7143 -0.2197 -0.2197 0.0566 0.0566 0.1622 0.1622 0.6261 0.6261 0.7661 0.7661 2.0475 2.0475 3.6552 3.6552 3.9813 3.9813 5.3956 5.3956 6.1608 6.1608 6.7743 6.7743 7.5969 7.5969 8.0370 8.0370 8.6479 8.6479 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 0.1445 0.1445 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 = 0.2500-0.3168-0.8009 ( 8320 PWs) bands (ev): -19.3705 -19.3705 -19.3077 -19.3077 -15.6289 -15.6289 -15.5504 -15.5504 -15.3587 -15.3587 -15.3456 -15.3456 -14.6929 -14.6929 -14.4864 -14.4864 -14.2464 -14.2464 -14.1408 -14.1408 -13.7782 -13.7782 -13.2761 -13.2761 -12.9633 -12.9633 -12.6531 -12.6531 -11.5930 -11.5930 -10.9123 -10.9123 -5.2149 -5.2149 -5.1143 -5.1143 -4.0543 -4.0543 -3.6833 -3.6833 -3.5798 -3.5798 -3.0573 -3.0573 -2.6780 -2.6780 -1.9150 -1.9150 -1.5455 -1.5455 -1.3369 -1.3369 -0.6367 -0.6367 -0.0921 -0.0921 -0.0522 -0.0522 0.2250 0.2250 0.4274 0.4274 0.4491 0.4491 1.7646 1.7646 3.9786 3.9786 4.0544 4.0544 5.6271 5.6271 6.3560 6.3560 6.9239 6.9239 7.6774 7.6774 8.0616 8.0616 8.5253 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 0.1704 0.1704 0.0008 0.0008 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 = 0.2500-0.3168-0.5049 ( 8299 PWs) bands (ev): -19.3701 -19.3701 -19.3079 -19.3079 -15.6227 -15.6227 -15.5570 -15.5570 -15.3554 -15.3554 -15.3494 -15.3494 -14.6857 -14.6857 -14.4864 -14.4864 -14.2402 -14.2402 -14.1423 -14.1423 -13.7530 -13.7530 -13.2972 -13.2972 -13.0054 -13.0054 -12.6924 -12.6924 -11.4964 -11.4964 -10.9320 -10.9320 -5.2922 -5.2922 -5.0056 -5.0056 -4.0249 -4.0249 -3.7575 -3.7575 -3.5482 -3.5482 -3.0044 -3.0044 -2.6480 -2.6480 -2.2003 -2.2003 -1.4660 -1.4660 -1.3622 -1.3622 -0.5459 -0.5459 -0.2495 -0.2495 -0.0728 -0.0728 0.0673 0.0673 0.5771 0.5771 0.7267 0.7267 1.8194 1.8194 3.8394 3.8394 4.0446 4.0446 5.5945 5.5945 6.4204 6.4204 6.8737 6.8737 7.4365 7.4365 8.1879 8.1879 8.4433 8.4433 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 0.9998 0.9998 0.0016 0.0016 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 = 0.2500-0.0877-0.0547 ( 8304 PWs) bands (ev): -19.3779 -19.3779 -19.3013 -19.3013 -15.6281 -15.6281 -15.5516 -15.5516 -15.3636 -15.3636 -15.3414 -15.3414 -14.6935 -14.6935 -14.4858 -14.4858 -14.2465 -14.2465 -14.1414 -14.1414 -13.7999 -13.7999 -13.2251 -13.2251 -12.9879 -12.9879 -12.6339 -12.6339 -11.5540 -11.5540 -10.9643 -10.9643 -5.3562 -5.3562 -5.0989 -5.0989 -4.1000 -4.1000 -3.7747 -3.7747 -3.5013 -3.5013 -2.9551 -2.9551 -2.6125 -2.6125 -1.8832 -1.8832 -1.7103 -1.7103 -1.4204 -1.4204 -0.6287 -0.6287 -0.1113 -0.1113 0.0458 0.0458 0.3162 0.3162 0.5865 0.5865 0.7493 0.7493 1.8166 1.8166 3.7806 3.7806 3.9592 3.9592 5.3874 5.3874 6.1941 6.1941 6.5289 6.5289 7.2719 7.2719 8.1108 8.1108 8.8186 8.8186 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 0.4605 0.4605 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 = 0.2500-0.0877 0.2413 ( 8317 PWs) bands (ev): -19.3745 -19.3745 -19.3039 -19.3039 -15.6300 -15.6300 -15.5494 -15.5494 -15.3626 -15.3626 -15.3420 -15.3420 -14.6942 -14.6942 -14.4860 -14.4860 -14.2477 -14.2477 -14.1408 -14.1408 -13.7983 -13.7983 -13.2460 -13.2460 -12.9543 -12.9543 -12.6580 -12.6580 -11.5868 -11.5868 -10.9219 -10.9219 -5.2541 -5.2541 -5.1339 -5.1339 -4.1269 -4.1269 -3.6886 -3.6886 -3.5556 -3.5556 -3.0190 -3.0190 -2.6128 -2.6128 -1.8653 -1.8653 -1.6185 -1.6185 -1.3759 -1.3759 -0.6663 -0.6663 -0.0974 -0.0974 0.0102 0.0102 0.1276 0.1276 0.5003 0.5003 0.6515 0.6515 1.8000 1.8000 3.8241 3.8241 4.0949 4.0949 5.5703 5.5703 6.3479 6.3479 6.6531 6.6531 7.5360 7.5360 7.8551 7.8551 8.5409 8.5409 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 0.9999 0.9999 0.0000 0.0000 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 = 0.2500-0.0877-0.6469 ( 8302 PWs) bands (ev): -19.3720 -19.3720 -19.3059 -19.3059 -15.6243 -15.6243 -15.5554 -15.5554 -15.3588 -15.3588 -15.3462 -15.3462 -14.6866 -14.6866 -14.4860 -14.4860 -14.2413 -14.2413 -14.1422 -14.1422 -13.7700 -13.7700 -13.2702 -13.2702 -12.9805 -12.9805 -12.7299 -12.7299 -11.4497 -11.4497 -10.9821 -10.9821 -5.3068 -5.3068 -4.9877 -4.9877 -4.0715 -4.0715 -3.6688 -3.6688 -3.5189 -3.5189 -2.9936 -2.9936 -2.6102 -2.6102 -2.2205 -2.2205 -1.4994 -1.4994 -1.3714 -1.3714 -0.5152 -0.5152 -0.3911 -0.3911 -0.0811 -0.0811 -0.0409 -0.0409 0.5227 0.5227 0.7498 0.7498 2.1282 2.1282 3.6117 3.6117 4.0786 4.0786 5.6185 5.6185 6.5293 6.5293 6.7424 6.7424 7.5773 7.5773 8.2518 8.2518 8.3527 8.3527 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 0.0001 0.0001 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 = 0.2500-0.0877-0.3508 ( 8304 PWs) bands (ev): -19.3756 -19.3756 -19.3031 -19.3031 -15.6220 -15.6220 -15.5581 -15.5581 -15.3601 -15.3601 -15.3453 -15.3453 -14.6860 -14.6860 -14.4859 -14.4859 -14.2400 -14.2400 -14.1429 -14.1429 -13.7715 -13.7715 -13.2548 -13.2548 -13.0122 -13.0122 -12.6990 -12.6990 -11.4138 -11.4138 -11.0308 -11.0308 -5.3751 -5.3751 -4.9868 -4.9868 -4.0230 -4.0230 -3.8236 -3.8236 -3.3891 -3.3891 -2.9558 -2.9558 -2.6323 -2.6323 -2.2147 -2.2147 -1.6002 -1.6002 -1.4498 -1.4498 -0.4568 -0.4568 -0.2724 -0.2724 -0.0597 -0.0597 0.0786 0.0786 0.5598 0.5598 0.8382 0.8382 2.1945 2.1945 3.4532 3.4532 4.0560 4.0560 5.3713 5.3713 6.4564 6.4564 6.6130 6.6130 7.2931 7.2931 8.2676 8.2676 8.8972 8.8973 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 0.0007 0.0007 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 =-0.5000-0.2829-0.1986 ( 8322 PWs) bands (ev): -19.3562 -19.3562 -19.3219 -19.3219 -15.6292 -15.6292 -15.5494 -15.5494 -15.3607 -15.3607 -15.3435 -15.3435 -14.6925 -14.6925 -14.4860 -14.4860 -14.2458 -14.2458 -14.1410 -14.1410 -13.7801 -13.7801 -13.2942 -13.2942 -12.9267 -12.9267 -12.7170 -12.7170 -11.4549 -11.4549 -11.0110 -11.0110 -5.2653 -5.2653 -4.9274 -4.9274 -4.0309 -4.0309 -3.6389 -3.6389 -3.3522 -3.3522 -3.2949 -3.2949 -2.8644 -2.8644 -1.9938 -1.9938 -1.5808 -1.5808 -1.4906 -1.4906 -0.6917 -0.6917 -0.3482 -0.3482 -0.1206 -0.1206 0.0905 0.0905 0.6958 0.6958 0.8845 0.8845 2.2422 2.2422 3.5457 3.5457 4.0452 4.0452 5.7070 5.7070 6.3667 6.3667 6.9407 6.9407 7.5956 7.5956 7.9705 7.9705 8.5351 8.5354 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 0.0015 0.0015 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 =-0.5000-0.2829 0.0975 ( 8326 PWs) bands (ev): -19.3591 -19.3591 -19.3193 -19.3193 -15.6256 -15.6256 -15.5535 -15.5535 -15.3590 -15.3590 -15.3460 -15.3460 -14.6899 -14.6899 -14.4858 -14.4858 -14.2431 -14.2431 -14.1419 -14.1419 -13.7734 -13.7734 -13.2813 -13.2813 -12.9620 -12.9620 -12.6922 -12.6922 -11.5042 -11.5042 -10.9788 -10.9788 -5.3225 -5.3225 -4.8804 -4.8804 -4.0264 -4.0264 -3.5516 -3.5516 -3.4526 -3.4526 -3.1689 -3.1689 -2.9163 -2.9163 -2.1090 -2.1090 -1.6398 -1.6398 -1.4864 -1.4864 -0.5667 -0.5667 -0.2254 -0.2254 0.0031 0.0031 0.1810 0.1810 0.6087 0.6087 0.7481 0.7481 1.9497 1.9497 3.7541 3.7541 3.9976 3.9976 5.5123 5.5123 6.4834 6.4834 6.8394 6.8394 7.6921 7.6921 8.3155 8.3155 8.4565 8.4565 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 0.0486 0.0486 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 =-0.5000-0.2829-0.7907 ( 8324 PWs) bands (ev): -19.3617 -19.3617 -19.3171 -19.3171 -15.6216 -15.6216 -15.5581 -15.5581 -15.3562 -15.3562 -15.3492 -15.3492 -14.6873 -14.6873 -14.4855 -14.4855 -14.2400 -14.2400 -14.1429 -14.1429 -13.7654 -13.7654 -13.2764 -13.2764 -12.9916 -12.9916 -12.6579 -12.6579 -11.5696 -11.5696 -10.9389 -10.9389 -5.3710 -5.3710 -4.8268 -4.8268 -3.9805 -3.9805 -3.5531 -3.5531 -3.5211 -3.5211 -3.1157 -3.1157 -2.9618 -2.9618 -2.1096 -2.1096 -1.6795 -1.6795 -1.4887 -1.4887 -0.3723 -0.3723 -0.2147 -0.2147 0.2335 0.2335 0.3152 0.3152 0.4463 0.4463 0.5049 0.5049 1.7000 1.7000 3.9340 3.9340 3.9851 3.9851 5.3504 5.3504 6.4149 6.4149 6.8609 6.8609 7.9866 7.9866 8.1295 8.1295 8.6496 8.6497 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 0.8451 0.8451 0.1129 0.1129 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 =-0.5000-0.0538-0.0446 ( 8322 PWs) bands (ev): -19.3644 -19.3644 -19.3139 -19.3139 -15.6266 -15.6266 -15.5523 -15.5523 -15.3594 -15.3594 -15.3450 -15.3450 -14.6909 -14.6909 -14.4860 -14.4860 -14.2442 -14.2442 -14.1415 -14.1415 -13.7724 -13.7724 -13.3000 -13.3000 -12.9573 -12.9573 -12.6646 -12.6646 -11.5591 -11.5591 -10.9224 -10.9224 -5.2965 -5.2965 -4.9470 -4.9470 -4.1033 -4.1033 -3.6418 -3.6418 -3.5538 -3.5538 -3.1123 -3.1123 -2.7427 -2.7427 -2.0411 -2.0411 -1.5973 -1.5973 -1.4493 -1.4493 -0.6226 -0.6226 -0.1464 -0.1464 0.0256 0.0256 0.2688 0.2688 0.6202 0.6202 0.6573 0.6573 1.7548 1.7548 3.8680 3.8680 4.0559 4.0559 5.5628 5.5628 6.3665 6.3665 6.7395 6.7395 7.3548 7.3548 8.3295 8.3295 8.7387 8.7387 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 0.9986 0.9986 0.0007 0.0007 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 =-0.5000-0.0538 0.2515 ( 8312 PWs) bands (ev): -19.3673 -19.3673 -19.3116 -19.3116 -15.6215 -15.6215 -15.5580 -15.5580 -15.3564 -15.3564 -15.3486 -15.3486 -14.6873 -14.6873 -14.4858 -14.4858 -14.2401 -14.2401 -14.1427 -14.1427 -13.7596 -13.7596 -13.2988 -13.2988 -12.9853 -12.9853 -12.6577 -12.6577 -11.5322 -11.5322 -10.9582 -10.9582 -5.3648 -5.3648 -4.8806 -4.8806 -4.0481 -4.0481 -3.6945 -3.6945 -3.4846 -3.4846 -3.0499 -3.0499 -2.8029 -2.8029 -2.1084 -2.1084 -1.6673 -1.6673 -1.4774 -1.4774 -0.4248 -0.4248 -0.2022 -0.2022 0.0989 0.0989 0.3291 0.3291 0.4554 0.4554 0.7105 0.7105 1.7695 1.7695 3.8494 3.8494 3.9666 3.9666 5.3730 5.3730 6.3179 6.3179 6.7602 6.7602 7.5151 7.5151 8.5513 8.5513 8.6591 8.6591 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 0.9996 0.9996 0.3320 0.3320 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 =-0.5000-0.0538-0.6367 ( 8316 PWs) bands (ev): -19.3647 -19.3647 -19.3137 -19.3137 -15.6241 -15.6241 -15.5551 -15.5551 -15.3557 -15.3557 -15.3491 -15.3491 -14.6888 -14.6888 -14.4859 -14.4859 -14.2418 -14.2418 -14.1420 -14.1420 -13.7610 -13.7610 -13.3010 -13.3010 -12.9549 -12.9549 -12.7063 -12.7063 -11.4319 -11.4319 -11.0475 -11.0475 -5.3336 -5.3336 -4.8680 -4.8680 -4.0476 -4.0476 -3.6394 -3.6394 -3.3741 -3.3741 -3.1117 -3.1117 -2.8081 -2.8081 -2.1619 -2.1619 -1.6605 -1.6605 -1.4831 -1.4831 -0.5203 -0.5203 -0.3368 -0.3368 -0.0323 -0.0323 0.1584 0.1584 0.5905 0.5905 0.7479 0.7479 2.1914 2.1914 3.5650 3.5650 3.9932 3.9932 5.4273 5.4273 6.4720 6.4720 6.8304 6.8304 7.7919 7.7919 8.4392 8.4392 8.4964 8.4964 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 0.0657 0.0657 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 =-0.5000-0.0538-0.3406 ( 8327 PWs) bands (ev): -19.3616 -19.3616 -19.3164 -19.3164 -15.6288 -15.6288 -15.5497 -15.5497 -15.3589 -15.3589 -15.3452 -15.3452 -14.6924 -14.6924 -14.4862 -14.4862 -14.2457 -14.2457 -14.1409 -14.1409 -13.7728 -13.7728 -13.3080 -13.3080 -12.9225 -12.9225 -12.7076 -12.7076 -11.4884 -11.4884 -10.9874 -10.9874 -5.2575 -5.2575 -4.9289 -4.9289 -4.0742 -4.0742 -3.6461 -3.6461 -3.4761 -3.4761 -3.2050 -3.2050 -2.7329 -2.7329 -1.9865 -1.9865 -1.5967 -1.5967 -1.4459 -1.4459 -0.6585 -0.6585 -0.3118 -0.3118 -0.1114 -0.1114 0.0699 0.0699 0.5890 0.5890 0.8241 0.8241 2.1220 2.1220 3.6589 3.6589 4.0521 4.0521 5.6676 5.6676 6.4993 6.4993 6.8366 6.8366 7.6187 7.6187 7.9991 7.9991 8.4982 8.4982 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 0.0009 0.0009 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 0.1754 0.1095 ( 8312 PWs) bands (ev): -19.3740 -19.3740 -19.3048 -19.3048 -15.6217 -15.6217 -15.5577 -15.5577 -15.3559 -15.3559 -15.3488 -15.3488 -14.6875 -14.6875 -14.4862 -14.4862 -14.2403 -14.2403 -14.1424 -14.1424 -13.7481 -13.7481 -13.3349 -13.3349 -12.9702 -12.9702 -12.6663 -12.6663 -11.4525 -11.4525 -11.0118 -11.0118 -5.3476 -5.3476 -4.9558 -4.9558 -4.1717 -4.1717 -3.7194 -3.7194 -3.4417 -3.4417 -3.0776 -3.0776 -2.5536 -2.5536 -2.1310 -2.1310 -1.6496 -1.6496 -1.4536 -1.4536 -0.5005 -0.5005 -0.2493 -0.2493 0.0556 0.0556 0.1893 0.1893 0.6150 0.6150 0.8237 0.8237 1.9963 1.9963 3.6239 3.6239 3.9807 3.9807 5.3994 5.3994 6.3713 6.3713 6.4511 6.4511 7.3152 7.3152 8.4092 8.4092 8.5287 8.5287 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 0.1500 0.1500 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 0.1754 0.4056 ( 8322 PWs) bands (ev): -19.3729 -19.3729 -19.3057 -19.3057 -15.6226 -15.6226 -15.5567 -15.5567 -15.3534 -15.3534 -15.3511 -15.3511 -14.6880 -14.6880 -14.4863 -14.4863 -14.2409 -14.2409 -14.1422 -14.1422 -13.7472 -13.7472 -13.3354 -13.3354 -12.9565 -12.9565 -12.6895 -12.6895 -11.3998 -11.3998 -11.0651 -11.0651 -5.3387 -5.3387 -4.9320 -4.9320 -4.1527 -4.1527 -3.7043 -3.7043 -3.3929 -3.3929 -3.0784 -3.0784 -2.5734 -2.5734 -2.1642 -2.1642 -1.6519 -1.6519 -1.4575 -1.4575 -0.5266 -0.5266 -0.3260 -0.3260 0.0291 0.0291 0.1030 0.1030 0.6526 0.6526 0.7820 0.7820 2.2340 2.2340 3.4636 3.4636 4.0051 4.0051 5.3839 5.3839 6.3107 6.3107 6.6812 6.6812 7.4212 7.4212 8.3883 8.3884 8.5755 8.5755 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 0.0286 0.0286 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 0.1754-0.4827 ( 8315 PWs) bands (ev): -19.3688 -19.3688 -19.3090 -19.3090 -15.6280 -15.6280 -15.5507 -15.5507 -15.3553 -15.3553 -15.3486 -15.3486 -14.6922 -14.6922 -14.4864 -14.4864 -14.2452 -14.2452 -14.1407 -14.1407 -13.7607 -13.7607 -13.3331 -13.3331 -12.9165 -12.9165 -12.6865 -12.6865 -11.5473 -11.5473 -10.9419 -10.9419 -5.2505 -5.2505 -4.9518 -4.9518 -4.1505 -4.1505 -3.6852 -3.6852 -3.5070 -3.5070 -3.1824 -3.1824 -2.5323 -2.5323 -1.9899 -1.9899 -1.5935 -1.5935 -1.3901 -1.3901 -0.6138 -0.6138 -0.2431 -0.2431 -0.0313 -0.0313 0.0535 0.0535 0.4812 0.4812 0.6838 0.6838 1.8949 1.8949 3.8627 3.8627 4.0490 4.0490 5.5960 5.5960 6.5319 6.5319 6.7560 6.7560 7.5563 7.5563 8.0707 8.0707 8.5943 8.5944 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 0.9990 0.9990 0.0012 0.0012 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 0.1754-0.1866 ( 8314 PWs) bands (ev): -19.3700 -19.3700 -19.3080 -19.3080 -15.6272 -15.6272 -15.5515 -15.5515 -15.3568 -15.3568 -15.3472 -15.3472 -14.6917 -14.6917 -14.4864 -14.4864 -14.2448 -14.2448 -14.1409 -14.1409 -13.7620 -13.7620 -13.3308 -13.3308 -12.9328 -12.9328 -12.6633 -12.6633 -11.5764 -11.5764 -10.9112 -10.9112 -5.2632 -5.2632 -4.9768 -4.9768 -4.1707 -4.1707 -3.7053 -3.7053 -3.5348 -3.5348 -3.1489 -3.1489 -2.5193 -2.5193 -2.0110 -2.0110 -1.5815 -1.5815 -1.3936 -1.3936 -0.6294 -0.6294 -0.1631 -0.1631 -0.0198 -0.0198 0.3087 0.3087 0.5113 0.5113 0.5445 0.5445 1.7426 1.7426 3.9798 3.9798 4.0219 4.0219 5.5544 5.5544 6.4265 6.4265 6.7039 6.7039 7.3601 7.3601 8.1501 8.1501 8.5265 8.5265 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 0.1586 0.1586 0.0085 0.0085 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 3.9571 ev ! total energy = -548.14810715 Ry Harris-Foulkes estimate = -548.14810715 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -464.61952429 Ry hartree contribution = 269.74870609 Ry xc contribution = -153.27020824 Ry ewald contribution = -200.00662031 Ry smearing contrib. (-TS) = -0.00046041 Ry convergence has been achieved in 14 iterations Writing output data file GaCl3.save init_run : 13.83s CPU 25.89s WALL ( 1 calls) electrons : 466.64s CPU 474.01s WALL ( 1 calls) Called by init_run: wfcinit : 9.65s CPU 10.88s WALL ( 1 calls) potinit : 0.29s CPU 1.79s WALL ( 1 calls) Called by electrons: c_bands : 391.67s CPU 396.89s WALL ( 14 calls) sum_band : 65.20s CPU 65.83s WALL ( 14 calls) v_of_rho : 0.30s CPU 0.97s WALL ( 15 calls) v_h : 0.04s CPU 0.08s WALL ( 15 calls) v_xc : 0.26s CPU 0.57s WALL ( 15 calls) newd : 9.48s CPU 9.67s WALL ( 15 calls) mix_rho : 0.52s CPU 1.23s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.79s CPU 1.06s WALL ( 1218 calls) cegterg : 371.50s CPU 376.56s WALL ( 588 calls) Called by sum_band: sum_band:bec : 7.50s CPU 7.58s WALL ( 588 calls) addusdens : 3.18s CPU 3.18s WALL ( 14 calls) Called by *egterg: h_psi : 232.70s CPU 235.26s WALL ( 2040 calls) s_psi : 29.69s CPU 29.80s WALL ( 2040 calls) g_psi : 0.36s CPU 0.34s WALL ( 1410 calls) cdiaghg : 62.12s CPU 61.87s WALL ( 1998 calls) cegterg:over : 22.58s CPU 22.29s WALL ( 1410 calls) cegterg:upda : 6.16s CPU 6.54s WALL ( 1410 calls) cegterg:last : 3.89s CPU 4.06s WALL ( 588 calls) Called by h_psi: h_psi:vloc : 179.00s CPU 180.28s WALL ( 2040 calls) h_psi:vnl : 53.33s CPU 54.45s WALL ( 2040 calls) add_vuspsi : 22.90s CPU 23.45s WALL ( 2040 calls) General routines calbec : 43.01s CPU 43.57s WALL ( 2628 calls) fft : 0.67s CPU 2.31s WALL ( 449 calls) ffts : 0.09s CPU 0.13s WALL ( 116 calls) fftw : 205.77s CPU 206.07s WALL ( 550364 calls) interpolate : 0.20s CPU 0.25s WALL ( 116 calls) Parallel routines fft_scatter : 113.30s CPU 112.02s WALL ( 550929 calls) PWSCF : 8m15.23s CPU 9m 7.12s WALL This run was terminated on: 1:32:24 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=