Program PWSCF v.5.4.0 starts on 22Mar2017 at 5:14: 6 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 53 53 14 2391 2391 338 Max 54 54 15 2396 2396 343 Sum 3853 3853 1039 172255 172255 24485 bravais-lattice index = 14 lattice parameter (alat) = 13.2092 a.u. unit-cell volume = 1781.8292 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 214.00 number of Kohn-Sham states= 256 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.209185 celldm(2)= 1.000000 celldm(3)= 0.892704 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.892704 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.120192 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 3 for Ga read from file: /users/gautes/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 Ni 10.00 58.69340 Ni( 1.00) Ti 12.00 47.86700 Ti( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops. (no 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2800481), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5600962), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2800481), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5600962), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2800481), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5600962), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2800481), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5600962), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 172255 G-vectors FFT dimensions: ( 75, 75, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.38 Mb ( 608, 256) NL pseudopotentials 2.84 Mb ( 304, 612) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2394) G-vector shells 0.01 Mb ( 1150) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.50 Mb ( 608, 1024) Each subspace H/S matrix 0.44 Mb ( 170, 170) Each matrix 4.78 Mb ( 612, 2, 256) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 213.08724, renormalised to 214.00000 Starting wfc are 180 randomized atomic wfcs + 76 random wfc total cpu time spent up to now is 11.1 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 70.0 secs total energy = -2347.15892760 Ry Harris-Foulkes estimate = -2352.19778114 Ry estimated scf accuracy < 5.93709494 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 5.0 total cpu time spent up to now is 122.2 secs total energy = -2335.89315302 Ry Harris-Foulkes estimate = -2384.19700988 Ry estimated scf accuracy < 354.10609411 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 4.3 total cpu time spent up to now is 163.1 secs total energy = -2350.13971240 Ry Harris-Foulkes estimate = -2354.57938227 Ry estimated scf accuracy < 22.87060496 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 4.5 total cpu time spent up to now is 196.2 secs total energy = -2351.20925167 Ry Harris-Foulkes estimate = -2352.00937269 Ry estimated scf accuracy < 5.02089364 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 2.3 total cpu time spent up to now is 218.7 secs total energy = -2351.48765705 Ry Harris-Foulkes estimate = -2351.82762819 Ry estimated scf accuracy < 2.46748564 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 4.2 total cpu time spent up to now is 245.9 secs total energy = -2351.58424987 Ry Harris-Foulkes estimate = -2351.75313213 Ry estimated scf accuracy < 0.98851311 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-04, avg # of iterations = 5.0 total cpu time spent up to now is 274.3 secs total energy = -2351.65445243 Ry Harris-Foulkes estimate = -2351.68423005 Ry estimated scf accuracy < 0.29768264 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 6.9 total cpu time spent up to now is 305.3 secs total energy = -2351.66652171 Ry Harris-Foulkes estimate = -2351.67145876 Ry estimated scf accuracy < 0.02368344 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 6.2 total cpu time spent up to now is 350.9 secs total energy = -2351.67140116 Ry Harris-Foulkes estimate = -2351.67615769 Ry estimated scf accuracy < 0.03857039 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 2.0 total cpu time spent up to now is 373.8 secs total energy = -2351.67295983 Ry Harris-Foulkes estimate = -2351.67335319 Ry estimated scf accuracy < 0.00273190 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 4.0 total cpu time spent up to now is 400.7 secs total energy = -2351.67325498 Ry Harris-Foulkes estimate = -2351.67327921 Ry estimated scf accuracy < 0.00009736 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-08, avg # of iterations = 5.0 total cpu time spent up to now is 438.2 secs total energy = -2351.67329007 Ry Harris-Foulkes estimate = -2351.67329222 Ry estimated scf accuracy < 0.00001220 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 2.2 total cpu time spent up to now is 460.4 secs total energy = -2351.67329073 Ry Harris-Foulkes estimate = -2351.67329104 Ry estimated scf accuracy < 0.00000130 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-10, avg # of iterations = 4.9 total cpu time spent up to now is 494.3 secs total energy = -2351.67329095 Ry Harris-Foulkes estimate = -2351.67329121 Ry estimated scf accuracy < 0.00000218 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 517.8 secs total energy = -2351.67329104 Ry Harris-Foulkes estimate = -2351.67329110 Ry estimated scf accuracy < 0.00000046 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 3.2 total cpu time spent up to now is 541.8 secs total energy = -2351.67329106 Ry Harris-Foulkes estimate = -2351.67329108 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-11, avg # of iterations = 4.9 total cpu time spent up to now is 571.8 secs total energy = -2351.67329107 Ry Harris-Foulkes estimate = -2351.67329108 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-12, avg # of iterations = 3.0 total cpu time spent up to now is 596.6 secs total energy = -2351.67329107 Ry Harris-Foulkes estimate = -2351.67329108 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-12, avg # of iterations = 1.9 total cpu time spent up to now is 617.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21579 PWs) bands (ev): -43.5256 -43.5256 -43.5220 -43.5220 -43.5220 -43.5220 -43.1332 -43.1332 -43.1267 -43.1267 -43.1267 -43.1267 -42.7572 -42.7572 -42.0993 -42.0993 -20.2079 -20.2079 -20.2025 -20.2025 -20.1936 -20.1936 -19.8865 -19.8865 -19.8750 -19.8750 -19.8555 -19.8555 -19.6566 -19.6566 -19.5584 -19.5584 -19.5489 -19.5489 -19.5415 -19.5415 -19.5322 -19.5322 -19.5294 -19.5294 -19.4789 -19.4789 -19.3601 -19.3601 -19.2627 -19.2627 -19.2055 -19.2055 -19.1829 -19.1829 -19.1760 -19.1760 -19.1670 -19.1670 -18.9637 -18.9637 -18.9068 -18.9068 -18.7960 -18.7960 -18.2872 -18.2872 -18.2275 -18.2275 -1.0100 -1.0100 -0.9983 -0.9983 -0.9784 -0.9784 -0.9744 -0.9744 -0.9678 -0.9678 -0.9671 -0.9671 -0.9454 -0.9454 -0.9385 -0.9385 -0.9362 -0.9362 -0.9316 -0.9316 -0.9315 -0.9315 -0.9307 -0.9307 -0.5690 -0.5690 -0.5549 -0.5549 -0.5372 -0.5372 -0.5370 -0.5370 -0.5344 -0.5344 -0.5321 -0.5321 -0.5051 -0.5051 -0.4865 -0.4865 -0.4863 -0.4863 -0.4820 -0.4820 -0.4721 -0.4721 -0.4692 -0.4692 -0.4639 -0.4639 -0.4626 -0.4626 -0.4622 -0.4622 -0.4474 -0.4474 -0.4381 -0.4381 -0.4363 -0.4363 4.1112 4.1112 6.6611 6.6611 6.6617 6.6617 7.2765 7.2765 8.1069 8.1069 8.1074 8.1074 8.6649 8.6649 9.1691 9.1691 9.5917 9.5917 9.5937 9.5937 9.6022 9.6022 10.3056 10.3056 10.4520 10.4520 10.4638 10.4638 10.7077 10.7077 10.8895 10.8895 10.9417 10.9417 10.9712 10.9712 11.1867 11.1867 11.2465 11.2465 11.2781 11.2781 11.3250 11.3250 11.4617 11.4617 11.5589 11.5589 11.5928 11.5928 11.6911 11.6911 11.7234 11.7234 11.8876 11.8876 12.0217 12.0217 12.0792 12.0792 12.1218 12.1218 12.1425 12.1425 12.1862 12.1862 12.5256 12.5256 12.5797 12.5797 12.6134 12.6134 12.7618 12.7618 12.9368 12.9368 12.9534 12.9534 13.3380 13.3380 13.3821 13.3821 13.4676 13.4676 13.5790 13.5790 13.5892 13.5892 14.0116 14.0116 14.1043 14.1043 14.1146 14.1146 14.1349 14.1349 14.1358 14.1358 14.4922 14.4922 14.4981 14.4981 14.6044 14.6044 14.7401 14.7401 14.7418 14.7418 14.7791 14.7791 14.7808 14.7808 15.0539 15.0539 15.1836 15.1836 15.1842 15.1842 15.2031 15.2031 15.5787 15.5787 15.6841 15.6841 15.6996 15.6996 15.6996 15.6996 15.7193 15.7193 15.9560 15.9560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2800 ( 21520 PWs) bands (ev): -43.5255 -43.5255 -43.5219 -43.5219 -43.5219 -43.5219 -43.1333 -43.1333 -43.1268 -43.1268 -43.1268 -43.1268 -42.7572 -42.7572 -42.0994 -42.0994 -20.2068 -20.2061 -20.2011 -20.2011 -20.1919 -20.1919 -19.8853 -19.8833 -19.8727 -19.8727 -19.8529 -19.8529 -19.6559 -19.6559 -19.5584 -19.5584 -19.5483 -19.5475 -19.5386 -19.5386 -19.5318 -19.5301 -19.5285 -19.5285 -19.4774 -19.4774 -19.3635 -19.3635 -19.2682 -19.2665 -19.2106 -19.2106 -19.1864 -19.1864 -19.1765 -19.1765 -19.1690 -19.1682 -18.9512 -18.9512 -18.9068 -18.9067 -18.8079 -18.8079 -18.2919 -18.2919 -18.2276 -18.2276 -1.0002 -1.0002 -0.9964 -0.9863 -0.9832 -0.9722 -0.9722 -0.9701 -0.9701 -0.9656 -0.9656 -0.9652 -0.9496 -0.9386 -0.9386 -0.9380 -0.9365 -0.9364 -0.9350 -0.9312 -0.9312 -0.9300 -0.9286 -0.9286 -0.5623 -0.5623 -0.5479 -0.5431 -0.5360 -0.5360 -0.5355 -0.5304 -0.5304 -0.5252 -0.5252 -0.5252 -0.5026 -0.5026 -0.4949 -0.4949 -0.4838 -0.4838 -0.4822 -0.4822 -0.4806 -0.4774 -0.4751 -0.4749 -0.4712 -0.4712 -0.4705 -0.4675 -0.4610 -0.4610 -0.4521 -0.4521 -0.4506 -0.4499 -0.4499 -0.4481 4.3717 4.3717 6.2933 6.2933 6.8042 6.8042 6.8047 6.8053 7.7774 7.7776 7.7776 7.7805 9.0726 9.0726 9.7018 9.7018 9.7721 9.7838 9.7899 9.7899 10.1091 10.1091 10.2983 10.2983 10.4208 10.4208 10.4914 10.5109 10.5109 10.5287 10.9556 10.9556 10.9783 10.9806 10.9893 10.9893 11.1453 11.1899 11.2267 11.2267 11.2849 11.3353 11.3860 11.3860 11.4328 11.4328 11.4383 11.4541 11.4843 11.4843 11.7257 11.7697 11.8491 11.8491 11.8880 11.8990 11.9791 11.9791 12.0476 12.0607 12.0615 12.0615 12.2993 12.2993 12.3122 12.3122 12.3244 12.3629 12.3629 12.4065 12.5639 12.5639 12.5813 12.5903 12.6107 12.6107 13.3275 13.3392 13.3666 13.3666 13.5558 13.5558 13.5787 13.5884 13.5884 13.5945 13.6934 13.6934 13.9554 13.9554 13.9677 13.9825 14.1296 14.1296 14.1323 14.1401 14.1647 14.1647 14.3440 14.3440 14.3538 14.3580 14.6372 14.6425 14.6565 14.6565 14.6880 14.6880 14.8058 14.8058 14.9109 14.9109 14.9130 14.9132 15.2111 15.2194 15.2209 15.2209 15.2469 15.2469 15.4392 15.4392 15.4428 15.4543 15.5307 15.5307 15.7778 15.7778 15.7876 15.7950 15.8482 15.8482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 0.9992 0.4790 0.4790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5601 ( 21598 PWs) bands (ev): -43.5255 -43.5255 -43.5218 -43.5218 -43.5218 -43.5218 -43.1334 -43.1334 -43.1269 -43.1269 -43.1269 -43.1269 -42.7571 -42.7571 -42.0995 -42.0995 -20.2050 -20.2050 -20.1996 -20.1996 -20.1902 -20.1902 -19.8822 -19.8822 -19.8703 -19.8703 -19.8504 -19.8504 -19.6552 -19.6552 -19.5583 -19.5583 -19.5469 -19.5469 -19.5355 -19.5355 -19.5295 -19.5295 -19.5276 -19.5276 -19.4758 -19.4758 -19.3671 -19.3671 -19.2722 -19.2722 -19.2158 -19.2158 -19.1898 -19.1898 -19.1769 -19.1769 -19.1702 -19.1702 -18.9356 -18.9356 -18.9067 -18.9067 -18.8228 -18.8228 -18.2965 -18.2965 -18.2277 -18.2277 -0.9897 -0.9897 -0.9841 -0.9841 -0.9796 -0.9796 -0.9693 -0.9693 -0.9651 -0.9651 -0.9642 -0.9642 -0.9444 -0.9444 -0.9383 -0.9383 -0.9371 -0.9371 -0.9315 -0.9315 -0.9299 -0.9299 -0.9264 -0.9264 -0.5466 -0.5466 -0.5429 -0.5429 -0.5335 -0.5335 -0.5183 -0.5183 -0.5181 -0.5181 -0.5161 -0.5161 -0.5042 -0.5042 -0.5006 -0.5006 -0.4934 -0.4934 -0.4915 -0.4915 -0.4890 -0.4890 -0.4782 -0.4782 -0.4732 -0.4732 -0.4707 -0.4707 -0.4690 -0.4690 -0.4653 -0.4653 -0.4577 -0.4577 -0.4555 -0.4555 5.1114 5.1114 5.1482 5.1482 7.1986 7.1986 7.1987 7.1987 7.2281 7.2281 7.2308 7.2308 9.6455 9.6455 9.7706 9.7706 9.8423 9.8423 10.1307 10.1307 10.1470 10.1470 10.2715 10.2715 10.3063 10.3063 10.3127 10.3127 10.9945 10.9945 11.0251 11.0251 11.0514 11.0514 11.1335 11.1335 11.1715 11.1715 11.2556 11.2556 11.2634 11.2634 11.2880 11.2880 11.4516 11.4516 11.4524 11.4524 11.5057 11.5057 11.7511 11.7511 11.8552 11.8552 11.8801 11.8801 11.8931 11.8931 12.0006 12.0006 12.0412 12.0412 12.0819 12.0819 12.2286 12.2286 12.3420 12.3420 12.3668 12.3668 12.4305 12.4305 12.9209 12.9209 12.9371 12.9371 13.1143 13.1143 13.1263 13.1263 13.6387 13.6387 13.6529 13.6529 13.8030 13.8030 13.8073 13.8073 13.8357 13.8357 13.8389 13.8389 14.1216 14.1216 14.1287 14.1287 14.2083 14.2083 14.2096 14.2096 14.4021 14.4021 14.6590 14.6590 14.7687 14.7687 14.7723 14.7723 14.7877 14.7877 14.8720 14.8720 14.8937 14.8937 15.0022 15.0022 15.1640 15.1640 15.1654 15.1654 15.2799 15.2799 15.2813 15.2813 15.2849 15.2849 15.7359 15.7359 15.8636 15.8636 15.8802 15.8802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9808 0.9808 0.9475 0.9475 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 21529 PWs) bands (ev): -43.5251 -43.5251 -43.5224 -43.5224 -43.5221 -43.5221 -43.1326 -43.1326 -43.1272 -43.1272 -43.1269 -43.1269 -42.7572 -42.7572 -42.0993 -42.0993 -20.2072 -20.2063 -20.2031 -20.2018 -20.1944 -20.1940 -19.8851 -19.8849 -19.8773 -19.8771 -19.8539 -19.8539 -19.6526 -19.6525 -19.5578 -19.5568 -19.5523 -19.5502 -19.5436 -19.5410 -19.5351 -19.5345 -19.5307 -19.5305 -19.4770 -19.4766 -19.3574 -19.3574 -19.2634 -19.2634 -19.2070 -19.2069 -19.1855 -19.1846 -19.1769 -19.1765 -19.1661 -19.1650 -18.9641 -18.9641 -18.9076 -18.9076 -18.7957 -18.7956 -18.2873 -18.2873 -18.2280 -18.2280 -1.0090 -1.0090 -0.9999 -0.9998 -0.9786 -0.9786 -0.9741 -0.9740 -0.9705 -0.9699 -0.9678 -0.9672 -0.9437 -0.9436 -0.9387 -0.9384 -0.9373 -0.9372 -0.9322 -0.9320 -0.9312 -0.9311 -0.9295 -0.9294 -0.5689 -0.5688 -0.5566 -0.5564 -0.5398 -0.5396 -0.5369 -0.5366 -0.5350 -0.5348 -0.5312 -0.5310 -0.5038 -0.5037 -0.4905 -0.4895 -0.4881 -0.4870 -0.4790 -0.4786 -0.4722 -0.4712 -0.4700 -0.4690 -0.4630 -0.4628 -0.4618 -0.4614 -0.4601 -0.4598 -0.4454 -0.4454 -0.4401 -0.4393 -0.4363 -0.4355 4.3577 4.3577 6.1793 6.1802 6.5092 6.5104 7.3622 7.3622 7.9804 7.9808 8.0699 8.0704 8.6123 8.6126 9.0457 9.0491 9.2640 9.2643 10.2284 10.2319 10.2327 10.2350 10.2609 10.2710 10.4371 10.4372 10.5656 10.5672 10.7266 10.7297 10.7382 10.7489 11.0206 11.0272 11.0516 11.0712 11.2068 11.2173 11.2340 11.2880 11.2916 11.2966 11.3765 11.4185 11.5147 11.5552 11.6529 11.6719 11.6853 11.7276 11.7377 11.7498 11.8146 11.8636 11.9299 11.9347 12.0236 12.0251 12.0707 12.0950 12.1359 12.1473 12.2036 12.2211 12.2232 12.2329 12.5177 12.5639 12.6183 12.6530 12.6864 12.7023 12.7803 12.7919 12.8093 12.8162 12.9393 12.9421 13.0715 13.0790 13.1979 13.1983 13.3124 13.3260 13.4383 13.4412 13.6210 13.6254 13.8457 13.8622 13.8927 13.8930 13.9496 13.9527 14.0131 14.0230 14.0294 14.0347 14.2450 14.2524 14.2769 14.2788 14.3316 14.3395 14.5680 14.5738 14.8033 14.8109 14.9541 14.9569 14.9957 14.9963 15.0953 15.0967 15.1048 15.1074 15.2317 15.2356 15.2688 15.2713 15.4507 15.4521 15.4930 15.4953 15.5174 15.5181 15.6806 15.6840 15.9089 15.9189 15.9420 15.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2800 ( 21501 PWs) bands (ev): -43.5250 -43.5250 -43.5223 -43.5223 -43.5220 -43.5220 -43.1327 -43.1327 -43.1273 -43.1273 -43.1270 -43.1270 -42.7572 -42.7572 -42.0994 -42.0994 -20.2058 -20.2048 -20.2016 -20.2003 -20.1927 -20.1923 -19.8838 -19.8819 -19.8751 -19.8748 -19.8514 -19.8513 -19.6518 -19.6517 -19.5576 -19.5566 -19.5512 -19.5495 -19.5414 -19.5389 -19.5343 -19.5324 -19.5295 -19.5294 -19.4755 -19.4751 -19.3607 -19.3605 -19.2688 -19.2670 -19.2119 -19.2117 -19.1887 -19.1879 -19.1787 -19.1779 -19.1672 -19.1659 -18.9515 -18.9515 -18.9077 -18.9075 -18.8076 -18.8075 -18.2920 -18.2920 -18.2282 -18.2281 -0.9998 -0.9994 -0.9975 -0.9874 -0.9827 -0.9727 -0.9726 -0.9709 -0.9706 -0.9676 -0.9672 -0.9638 -0.9480 -0.9386 -0.9382 -0.9378 -0.9373 -0.9370 -0.9345 -0.9317 -0.9310 -0.9303 -0.9284 -0.9279 -0.5625 -0.5621 -0.5498 -0.5438 -0.5386 -0.5354 -0.5345 -0.5306 -0.5304 -0.5279 -0.5263 -0.5248 -0.5019 -0.5017 -0.4959 -0.4952 -0.4873 -0.4849 -0.4815 -0.4812 -0.4789 -0.4765 -0.4748 -0.4734 -0.4704 -0.4693 -0.4688 -0.4684 -0.4596 -0.4593 -0.4536 -0.4527 -0.4504 -0.4489 -0.4483 -0.4478 4.6115 4.6116 6.3487 6.3495 6.4697 6.4698 6.6614 6.6624 7.5507 7.5508 7.7038 7.7041 8.8709 8.8720 9.2889 9.2937 9.9888 9.9928 10.1737 10.1777 10.3985 10.4049 10.5404 10.5470 10.6192 10.6299 10.6514 10.6661 10.6762 10.6819 10.8222 10.8389 10.9969 11.0207 11.0845 11.0983 11.1361 11.1837 11.2015 11.2445 11.3293 11.3421 11.3829 11.4130 11.4528 11.4929 11.5561 11.5869 11.6516 11.6645 11.8044 11.8292 11.8621 11.9117 11.9196 11.9595 12.0101 12.0337 12.0467 12.0858 12.1082 12.1226 12.1953 12.2130 12.2446 12.2606 12.3463 12.3627 12.3769 12.4230 12.5731 12.5919 12.6540 12.6716 12.7111 12.7451 13.0048 13.0112 13.1576 13.1744 13.3393 13.3478 13.3732 13.3820 13.5652 13.5754 13.6741 13.6825 13.7502 13.7558 13.7797 13.8004 13.9447 13.9500 14.0175 14.0229 14.0763 14.0908 14.1907 14.2012 14.2302 14.2379 14.4875 14.4975 14.5685 14.5694 14.7634 14.7671 14.8913 14.8985 14.9996 15.0088 15.0890 15.0916 15.1789 15.1831 15.1951 15.2039 15.2881 15.2905 15.3489 15.3576 15.3693 15.3732 15.4597 15.4658 15.6378 15.6460 15.7733 15.7757 15.9475 15.9529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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5.3380 5.3556 5.3556 6.8464 6.8471 6.8642 6.8642 7.0943 7.0944 7.0983 7.0992 9.3343 9.3364 9.5634 9.5668 9.7626 9.7698 9.9802 9.9842 10.5963 10.6033 10.6165 10.6185 10.7980 10.8014 10.8743 10.9017 10.9190 10.9227 11.0082 11.0458 11.0595 11.0898 11.1577 11.1762 11.1939 11.2462 11.2749 11.2861 11.3061 11.3220 11.3801 11.3887 11.4101 11.4247 11.4888 11.5382 11.6237 11.6282 11.7727 11.7853 11.8716 11.9031 11.9229 11.9448 11.9475 11.9785 11.9989 12.0109 12.0377 12.0556 12.0755 12.0760 12.3340 12.3716 12.3854 12.3923 12.4007 12.4027 12.4160 12.4561 12.8112 12.8284 12.8968 12.9176 12.9264 12.9367 12.9646 12.9654 13.3321 13.3334 13.4196 13.4235 13.4564 13.4704 13.5845 13.6078 13.8125 13.8154 13.8615 13.8673 13.8831 13.8836 14.0357 14.0389 14.0905 14.0920 14.2210 14.2286 14.4246 14.4275 14.5915 14.6006 14.6039 14.6066 14.6821 14.6827 14.7445 14.7507 14.8097 14.8102 15.0065 15.0081 15.1012 15.1026 15.1275 15.1279 15.2168 15.2193 15.2693 15.2743 15.3126 15.3201 15.3544 15.3588 15.4753 15.4754 15.7619 15.7628 15.9311 15.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 21510 PWs) bands (ev): -43.5241 -43.5241 -43.5232 -43.5232 -43.5222 -43.5222 -43.1319 -43.1319 -43.1278 -43.1278 -43.1271 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7.5119 7.5119 7.7877 7.7877 8.0366 8.0366 8.3991 8.3991 9.5304 9.5304 9.5804 9.5804 10.0034 10.0034 10.1746 10.1746 10.1840 10.1840 10.2410 10.2410 10.7057 10.7057 10.7609 10.7609 10.7958 10.7958 11.1764 11.1764 11.2574 11.2574 11.2978 11.2978 11.4027 11.4027 11.4565 11.4565 11.5042 11.5042 11.5250 11.5250 11.6620 11.6620 11.7914 11.7914 11.8101 11.8101 11.9399 11.9399 12.0176 12.0176 12.0731 12.0731 12.1140 12.1140 12.1435 12.1435 12.2532 12.2532 12.3894 12.3894 12.5249 12.5249 12.6319 12.6319 12.7711 12.7711 12.8318 12.8318 12.8922 12.8922 12.9274 12.9274 12.9499 12.9499 13.0515 13.0515 13.1095 13.1095 13.2376 13.2376 13.4613 13.4613 13.5638 13.5638 13.6959 13.6959 13.7919 13.7919 13.8121 13.8121 13.9501 13.9501 14.0658 14.0658 14.2258 14.2258 14.4017 14.4017 14.5297 14.5297 14.7363 14.7363 14.8754 14.8754 14.8945 14.8945 15.0134 15.0134 15.2776 15.2776 15.2860 15.2860 15.2964 15.2964 15.4002 15.4002 15.4912 15.4912 15.6862 15.6862 15.6891 15.6891 15.9513 15.9513 16.1209 16.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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7.6423 8.6275 8.6281 9.7969 9.7975 9.8617 9.8629 10.1910 10.2037 10.4199 10.4294 10.5414 10.5511 10.5696 10.5713 10.7859 10.8034 10.8496 10.8524 10.9380 10.9405 11.0835 11.1025 11.1695 11.1783 11.2355 11.2366 11.3250 11.3326 11.4454 11.4534 11.4716 11.4991 11.6085 11.6272 11.6949 11.7167 11.7718 11.7772 11.8370 11.8553 11.9085 11.9294 11.9543 11.9976 12.0108 12.0298 12.0849 12.0987 12.1491 12.1603 12.2186 12.2543 12.2724 12.2922 12.3116 12.3459 12.4549 12.4815 12.5514 12.5634 12.6956 12.7043 12.7705 12.7791 12.8880 12.8913 12.9291 12.9364 13.1088 13.1108 13.1552 13.1645 13.3463 13.3469 13.4977 13.5012 13.6424 13.6432 13.6967 13.7033 13.7191 13.7196 13.9033 13.9127 13.9847 13.9916 14.0781 14.0891 14.3313 14.3439 14.3724 14.3774 14.5977 14.6107 14.7075 14.7085 14.7968 14.8171 14.9937 14.9955 15.0031 15.0051 15.1161 15.1300 15.1623 15.1683 15.2848 15.2857 15.4024 15.4088 15.5372 15.5375 15.6361 15.6366 15.7329 15.7523 15.7906 15.7919 15.9835 15.9982 occupation numbers 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9750 0.9734 0.4180 0.3075 0.1220 0.1183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5601 ( 21516 PWs) bands (ev): -43.5239 -43.5239 -43.5231 -43.5231 -43.5221 -43.5221 -43.1320 -43.1320 -43.1280 -43.1280 -43.1272 -43.1272 -42.7571 -42.7571 -42.0995 -42.0995 -20.2031 -20.2031 -20.1985 -20.1985 -20.1918 -20.1918 -19.8779 -19.8779 -19.8760 -19.8760 -19.8475 -19.8475 -19.6461 -19.6461 -19.5604 -19.5604 -19.5474 -19.5474 -19.5383 -19.5383 -19.5332 -19.5332 -19.5313 -19.5313 -19.4718 -19.4718 -19.3610 -19.3610 -19.2732 -19.2732 -19.2180 -19.2180 -19.1938 -19.1938 -19.1811 -19.1811 -19.1661 -19.1661 -18.9361 -18.9361 -18.9084 -18.9084 -18.8222 -18.8222 -18.2968 -18.2968 -18.2289 -18.2289 -0.9905 -0.9905 -0.9832 -0.9832 -0.9801 -0.9801 -0.9690 -0.9690 -0.9665 -0.9665 -0.9653 -0.9653 -0.9425 -0.9425 -0.9390 -0.9390 -0.9373 -0.9373 -0.9328 -0.9328 -0.9292 -0.9292 -0.9273 -0.9273 -0.5469 -0.5469 -0.5432 -0.5432 -0.5379 -0.5379 -0.5189 -0.5189 -0.5183 -0.5183 -0.5164 -0.5164 -0.5044 -0.5044 -0.5010 -0.5010 -0.4922 -0.4922 -0.4906 -0.4906 -0.4876 -0.4876 -0.4805 -0.4805 -0.4735 -0.4735 -0.4703 -0.4703 -0.4684 -0.4684 -0.4656 -0.4656 -0.4535 -0.4535 -0.4533 -0.4533 5.7389 5.7389 5.7906 5.7906 6.2482 6.2482 6.3192 6.3192 6.9911 6.9911 7.0215 7.0215 9.1009 9.1009 9.3646 9.3646 10.2412 10.2412 10.4683 10.4683 10.5276 10.5276 10.6852 10.6852 10.8308 10.8308 10.8809 10.8809 10.9266 10.9266 10.9957 10.9957 11.1516 11.1516 11.1879 11.1879 11.3158 11.3158 11.4037 11.4037 11.4725 11.4725 11.5182 11.5182 11.5872 11.5872 11.6253 11.6253 11.6879 11.6879 11.8249 11.8249 11.8926 11.8926 11.9319 11.9319 11.9693 11.9693 12.0753 12.0753 12.2305 12.2305 12.2785 12.2785 12.2929 12.2929 12.3412 12.3412 12.5240 12.5240 12.5659 12.5659 12.6129 12.6129 12.6755 12.6755 12.8012 12.8012 12.8419 12.8419 13.0080 13.0080 13.2468 13.2468 13.3236 13.3236 13.3461 13.3461 13.6071 13.6071 13.6103 13.6103 13.8151 13.8151 13.8505 13.8505 14.0377 14.0377 14.4073 14.4073 14.4523 14.4523 14.4562 14.4562 14.5181 14.5181 14.6435 14.6435 14.7573 14.7573 14.8366 14.8366 14.9266 14.9266 15.0435 15.0435 15.1126 15.1126 15.1743 15.1743 15.2250 15.2250 15.3611 15.3611 15.4729 15.4729 15.6153 15.6153 15.7691 15.7691 16.0656 16.0656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9976 0.9976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 21533 PWs) bands (ev): -43.5242 -43.5242 -43.5230 -43.5230 -43.5224 -43.5224 -43.1319 -43.1319 -43.1276 -43.1276 -43.1273 -43.1273 -42.7573 -42.7573 -42.0993 -42.0993 -20.2064 -20.2064 -20.2009 -20.2009 -20.1954 -20.1954 -19.8828 -19.8828 -19.8799 -19.8799 -19.8526 -19.8526 -19.6480 -19.6480 -19.5612 -19.5612 -19.5487 -19.5487 -19.5424 -19.5424 -19.5370 -19.5370 -19.5331 -19.5331 -19.4748 -19.4748 -19.3546 -19.3546 -19.2644 -19.2644 -19.2079 -19.2079 -19.1868 -19.1868 -19.1780 -19.1780 -19.1643 -19.1643 -18.9644 -18.9644 -18.9085 -18.9085 -18.7953 -18.7953 -18.2875 -18.2875 -18.2286 -18.2286 -1.0079 -1.0079 -1.0016 -1.0016 -0.9789 -0.9789 -0.9736 -0.9736 -0.9718 -0.9718 -0.9685 -0.9685 -0.9421 -0.9421 -0.9405 -0.9405 -0.9353 -0.9353 -0.9331 -0.9331 -0.9318 -0.9318 -0.9281 -0.9281 -0.5686 -0.5686 -0.5582 -0.5582 -0.5408 -0.5408 -0.5369 -0.5369 -0.5364 -0.5364 -0.5299 -0.5299 -0.5023 -0.5023 -0.4912 -0.4912 -0.4893 -0.4893 -0.4775 -0.4775 -0.4724 -0.4724 -0.4686 -0.4686 -0.4620 -0.4620 -0.4599 -0.4599 -0.4582 -0.4582 -0.4435 -0.4435 -0.4408 -0.4408 -0.4361 -0.4361 4.7817 4.7817 5.7725 5.7725 6.0310 6.0310 7.4972 7.4972 7.8680 7.8680 7.9629 7.9629 8.9760 8.9760 9.0736 9.0736 9.5375 9.5375 10.0806 10.0806 10.1380 10.1380 10.2311 10.2311 10.2738 10.2738 10.5854 10.5854 10.7579 10.7579 10.7821 10.7821 11.1121 11.1121 11.2832 11.2832 11.3276 11.3276 11.3958 11.3958 11.4322 11.4322 11.4611 11.4611 11.6434 11.6434 11.6836 11.6836 11.7170 11.7170 11.8494 11.8494 11.9178 11.9178 11.9817 11.9817 12.0231 12.0231 12.0785 12.0785 12.1667 12.1667 12.2302 12.2302 12.5046 12.5046 12.5294 12.5294 12.5751 12.5751 12.7052 12.7052 12.8252 12.8252 12.8774 12.8774 12.9648 12.9648 13.0075 13.0075 13.0989 13.0989 13.1297 13.1297 13.4350 13.4350 13.4579 13.4579 13.5349 13.5349 13.5662 13.5662 13.7683 13.7683 13.9210 13.9210 13.9616 13.9616 14.1376 14.1376 14.2763 14.2763 14.2988 14.2988 14.4209 14.4209 14.7750 14.7750 14.8060 14.8060 14.8742 14.8742 15.0566 15.0566 15.1670 15.1670 15.3404 15.3404 15.3686 15.3686 15.4051 15.4051 15.4240 15.4240 15.6868 15.6868 15.7668 15.7668 15.9960 15.9960 16.1161 16.1162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2800 ( 21547 PWs) bands (ev): -43.5241 -43.5241 -43.5230 -43.5230 -43.5223 -43.5223 -43.1320 -43.1320 -43.1277 -43.1277 -43.1273 -43.1273 -42.7572 -42.7572 -42.0994 -42.0994 -20.2050 -20.2049 -20.1996 -20.1991 -20.1938 -20.1938 -19.8814 -19.8800 -19.8779 -19.8774 -19.8501 -19.8500 -19.6471 -19.6470 -19.5611 -19.5610 -19.5475 -19.5471 -19.5412 -19.5404 -19.5364 -19.5346 -19.5320 -19.5320 -19.4733 -19.4733 -19.3577 -19.3576 -19.2696 -19.2678 -19.2128 -19.2127 -19.1902 -19.1900 -19.1805 -19.1796 -19.1652 -19.1650 -18.9518 -18.9518 -18.9085 -18.9084 -18.8073 -18.8072 -18.2921 -18.2921 -18.2288 -18.2287 -0.9993 -0.9986 -0.9985 -0.9886 -0.9821 -0.9732 -0.9731 -0.9711 -0.9711 -0.9692 -0.9689 -0.9629 -0.9463 -0.9399 -0.9397 -0.9374 -0.9361 -0.9357 -0.9339 -0.9326 -0.9316 -0.9311 -0.9279 -0.9274 -0.5624 -0.5621 -0.5517 -0.5446 -0.5404 -0.5347 -0.5342 -0.5305 -0.5303 -0.5288 -0.5277 -0.5261 -0.5011 -0.5010 -0.4963 -0.4958 -0.4885 -0.4868 -0.4803 -0.4794 -0.4785 -0.4768 -0.4752 -0.4725 -0.4694 -0.4688 -0.4671 -0.4671 -0.4582 -0.4578 -0.4540 -0.4536 -0.4499 -0.4498 -0.4467 -0.4467 5.0227 5.0227 5.9697 5.9698 6.2163 6.2163 6.7400 6.7403 7.3376 7.3385 7.4870 7.4878 9.1420 9.1425 9.3179 9.3183 10.0698 10.0730 10.2076 10.2147 10.3596 10.3620 10.4953 10.4984 10.5679 10.5797 10.5823 10.5932 10.8937 10.8976 10.9239 10.9254 11.0712 11.0812 11.1342 11.1462 11.2951 11.2960 11.4025 11.4115 11.4797 11.4870 11.5318 11.5387 11.6079 11.6249 11.6884 11.6959 11.7422 11.7454 11.8244 11.8674 11.8865 11.8978 11.9243 11.9404 12.0372 12.0546 12.0625 12.0890 12.1180 12.1258 12.1626 12.1923 12.3415 12.3597 12.3698 12.3972 12.4538 12.4820 12.5552 12.5598 12.6220 12.6248 12.7957 12.7958 12.9194 12.9230 12.9576 12.9730 13.1746 13.1863 13.2294 13.2323 13.3840 13.3888 13.5146 13.5150 13.6083 13.6093 13.6346 13.6351 13.6952 13.6968 13.8765 13.8775 14.0667 14.0742 14.1212 14.1225 14.1868 14.1920 14.4470 14.4608 14.5079 14.5143 14.6957 14.7066 14.8767 14.8783 14.8847 14.8853 14.9956 14.9978 15.0239 15.0353 15.2603 15.2622 15.3291 15.3371 15.3957 15.4009 15.5969 15.6062 15.6234 15.6273 15.7425 15.7453 15.8085 15.8112 15.9458 15.9487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9977 0.9857 0.9852 0.4451 0.4176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.5601 ( 21518 PWs) bands (ev): -43.5240 -43.5240 -43.5229 -43.5229 -43.5222 -43.5222 -43.1321 -43.1321 -43.1277 -43.1277 -43.1274 -43.1274 -42.7571 -42.7571 -42.0995 -42.0995 -20.2035 -20.2035 -20.1978 -20.1978 -20.1922 -20.1922 -19.8785 -19.8785 -19.8754 -19.8754 -19.8476 -19.8476 -19.6461 -19.6461 -19.5609 -19.5609 -19.5461 -19.5461 -19.5388 -19.5388 -19.5337 -19.5337 -19.5311 -19.5311 -19.4718 -19.4718 -19.3610 -19.3610 -19.2733 -19.2733 -19.2178 -19.2178 -19.1934 -19.1934 -19.1820 -19.1820 -19.1657 -19.1657 -18.9361 -18.9361 -18.9084 -18.9084 -18.8222 -18.8222 -18.2968 -18.2968 -18.2289 -18.2289 -0.9905 -0.9905 -0.9832 -0.9832 -0.9802 -0.9802 -0.9690 -0.9690 -0.9664 -0.9664 -0.9652 -0.9652 -0.9425 -0.9425 -0.9385 -0.9385 -0.9377 -0.9377 -0.9330 -0.9330 -0.9290 -0.9290 -0.9274 -0.9274 -0.5469 -0.5469 -0.5432 -0.5432 -0.5379 -0.5379 -0.5191 -0.5191 -0.5180 -0.5180 -0.5165 -0.5165 -0.5045 -0.5045 -0.5011 -0.5011 -0.4920 -0.4920 -0.4907 -0.4907 -0.4877 -0.4877 -0.4805 -0.4805 -0.4731 -0.4731 -0.4699 -0.4699 -0.4686 -0.4686 -0.4658 -0.4658 -0.4536 -0.4536 -0.4533 -0.4533 5.6997 5.6997 5.7290 5.7290 6.5235 6.5235 6.5473 6.5473 6.7384 6.7384 6.7481 6.7481 9.4540 9.4540 9.7633 9.7633 9.8266 9.8266 9.9914 9.9914 10.5313 10.5313 10.7012 10.7012 10.8340 10.8340 10.8688 10.8688 11.0023 11.0023 11.1602 11.1602 11.1936 11.1936 11.2158 11.2158 11.2841 11.2841 11.3632 11.3632 11.4749 11.4749 11.5428 11.5428 11.5803 11.5803 11.6522 11.6522 11.7092 11.7092 11.7444 11.7444 11.7956 11.7956 11.9614 11.9614 12.0296 12.0296 12.0731 12.0731 12.1322 12.1322 12.3047 12.3047 12.3274 12.3274 12.4196 12.4196 12.4401 12.4401 12.4602 12.4602 12.6772 12.6772 12.7659 12.7659 12.8447 12.8447 12.9415 12.9415 13.0796 13.0796 13.1631 13.1631 13.2489 13.2489 13.2767 13.2767 13.6201 13.6201 13.6912 13.6912 13.7122 13.7122 13.8197 13.8197 14.2396 14.2396 14.2808 14.2808 14.3685 14.3685 14.4824 14.4824 14.5952 14.5952 14.6164 14.6164 14.7493 14.7493 14.7621 14.7621 14.9430 14.9430 15.0272 15.0272 15.1005 15.1005 15.1422 15.1422 15.3369 15.3369 15.3896 15.3896 15.5910 15.5910 15.7141 15.7141 15.7357 15.7357 15.9518 15.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.5181 0.5181 0.1876 0.1876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.6922 ev ! total energy = -2351.67329107 Ry Harris-Foulkes estimate = -2351.67329108 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -846.40664294 Ry hartree contribution = 613.68705076 Ry xc contribution = -543.53027373 Ry ewald contribution = -1575.42231829 Ry smearing contrib. (-TS) = -0.00110687 Ry convergence has been achieved in 19 iterations Writing output data file Ti4Ga3Ni2.save init_run : 12.64s CPU 8.47s WALL ( 1 calls) electrons : 759.66s CPU 606.75s WALL ( 1 calls) Called by init_run: wfcinit : 10.92s CPU 7.47s WALL ( 1 calls) potinit : 0.21s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 606.52s CPU 525.45s WALL ( 19 calls) sum_band : 137.68s CPU 72.57s WALL ( 19 calls) v_of_rho : 0.59s CPU 0.31s WALL ( 20 calls) v_h : 0.04s CPU 0.02s WALL ( 20 calls) v_xc : 0.56s CPU 0.29s WALL ( 20 calls) newd : 14.76s CPU 8.17s WALL ( 20 calls) mix_rho : 0.53s CPU 0.30s WALL ( 19 calls) Called by c_bands: init_us_2 : 1.75s CPU 0.90s WALL ( 468 calls) cegterg : 580.66s CPU 512.00s WALL ( 228 calls) Called by sum_band: sum_band:bec : 10.53s CPU 5.35s WALL ( 228 calls) addusdens : 3.04s CPU 2.02s WALL ( 19 calls) Called by *egterg: h_psi : 336.59s CPU 267.33s WALL ( 1203 calls) s_psi : 27.66s CPU 27.68s WALL ( 1203 calls) g_psi : 0.35s CPU 0.38s WALL ( 963 calls) cdiaghg : 153.22s CPU 153.82s WALL ( 1191 calls) cegterg:over : 26.53s CPU 26.45s WALL ( 963 calls) cegterg:upda : 18.72s CPU 18.83s WALL ( 963 calls) cegterg:last : 10.42s CPU 10.40s WALL ( 252 calls) cdiaghg:chol : 6.66s CPU 6.76s WALL ( 1191 calls) cdiaghg:inve : 5.74s CPU 5.72s WALL ( 1191 calls) cdiaghg:para : 11.78s CPU 11.91s WALL ( 2382 calls) Called by h_psi: h_psi:vloc : 273.54s CPU 204.32s WALL ( 1203 calls) h_psi:vnl : 61.45s CPU 61.77s WALL ( 1203 calls) add_vuspsi : 31.00s CPU 31.25s WALL ( 1203 calls) General routines calbec : 60.53s CPU 45.83s WALL ( 1431 calls) fft : 1.63s CPU 0.88s WALL ( 376 calls) fftw : 354.97s CPU 245.41s WALL ( 729536 calls) Parallel routines fft_scatter : 231.65s CPU 173.54s WALL ( 729912 calls) PWSCF : 13m 8.98s CPU 10m35.13s WALL This run was terminated on: 5:24:41 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=