Program PWSCF v.5.4.0 starts on 10Feb2017 at 22:25:37 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 87 38 11 4822 1399 219 Max 88 39 12 4825 1434 222 Sum 3133 1381 401 173681 51045 7931 bravais-lattice index = 14 lattice parameter (alat) = 7.3180 a.u. unit-cell volume = 1211.8417 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 5 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 416.0000 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)= 7.317964 celldm(2)= 1.773221 celldm(3)= 1.789438 celldm(4)= 0.198068 celldm(5)= 0.077519 celldm(6)= 0.088060 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.156150 1.766333 0.000000 ) a(3) = ( 0.138716 0.343550 1.750663 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.088403 -0.061888 ) b(2) = ( 0.000000 0.566145 -0.111100 ) b(3) = ( 0.000000 0.000000 0.571212 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) H 1.00 1.00790 H( 1.00) Cl 7.00 35.45300 Cl( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 58 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428030), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2856061), wk = 0.0089286 k( 4) = ( 0.0000000 0.1415362 -0.0277750), wk = 0.0178571 k( 5) = ( 0.0000000 0.1415362 0.1150280), wk = 0.0178571 k( 6) = ( 0.0000000 0.1415362 -0.3133811), wk = 0.0178571 k( 7) = ( 0.0000000 0.1415362 -0.1705781), wk = 0.0178571 k( 8) = ( 0.0000000 -0.2830724 0.0555500), wk = 0.0089286 k( 9) = ( 0.0000000 -0.2830724 0.1983531), wk = 0.0178571 k( 10) = ( 0.0000000 -0.2830724 -0.2300560), wk = 0.0089286 k( 11) = ( 0.1428571 -0.0126290 -0.0088412), wk = 0.0178571 k( 12) = ( 0.1428571 -0.0126290 0.1339619), wk = 0.0178571 k( 13) = ( 0.1428571 -0.0126290 -0.2944473), wk = 0.0178571 k( 14) = ( 0.1428571 -0.0126290 -0.1516442), wk = 0.0178571 k( 15) = ( 0.1428571 0.1289071 -0.0366162), wk = 0.0178571 k( 16) = ( 0.1428571 0.1289071 0.1061868), wk = 0.0178571 k( 17) = ( 0.1428571 0.1289071 -0.3222223), wk = 0.0178571 k( 18) = ( 0.1428571 0.1289071 -0.1794192), wk = 0.0178571 k( 19) = ( 0.1428571 -0.2957014 0.0467089), wk = 0.0178571 k( 20) = ( 0.1428571 -0.2957014 0.1895119), wk = 0.0178571 k( 21) = ( 0.1428571 -0.2957014 -0.2388972), wk = 0.0178571 k( 22) = ( 0.1428571 -0.2957014 -0.0960942), wk = 0.0178571 k( 23) = ( 0.1428571 -0.1541652 0.0189338), wk = 0.0178571 k( 24) = ( 0.1428571 -0.1541652 0.1617369), wk = 0.0178571 k( 25) = ( 0.1428571 -0.1541652 -0.2666722), wk = 0.0178571 k( 26) = ( 0.1428571 -0.1541652 -0.1238692), wk = 0.0178571 k( 27) = ( 0.2857143 -0.0252581 -0.0176824), wk = 0.0178571 k( 28) = ( 0.2857143 -0.0252581 0.1251207), wk = 0.0178571 k( 29) = ( 0.2857143 -0.0252581 -0.3032884), wk = 0.0178571 k( 30) = ( 0.2857143 -0.0252581 -0.1604854), wk = 0.0178571 k( 31) = ( 0.2857143 0.1162781 -0.0454574), wk = 0.0178571 k( 32) = ( 0.2857143 0.1162781 0.0973457), wk = 0.0178571 k( 33) = ( 0.2857143 0.1162781 -0.3310635), wk = 0.0178571 k( 34) = ( 0.2857143 0.1162781 -0.1882604), wk = 0.0178571 k( 35) = ( 0.2857143 -0.3083304 0.0378677), wk = 0.0178571 k( 36) = ( 0.2857143 -0.3083304 0.1806707), wk = 0.0178571 k( 37) = ( 0.2857143 -0.3083304 -0.2477384), wk = 0.0178571 k( 38) = ( 0.2857143 -0.3083304 -0.1049353), wk = 0.0178571 k( 39) = ( 0.2857143 -0.1667943 0.0100927), wk = 0.0178571 k( 40) = ( 0.2857143 -0.1667943 0.1528957), wk = 0.0178571 k( 41) = ( 0.2857143 -0.1667943 -0.2755134), wk = 0.0178571 k( 42) = ( 0.2857143 -0.1667943 -0.1327104), wk = 0.0178571 k( 43) = ( 0.4285714 -0.0378871 -0.0265235), wk = 0.0178571 k( 44) = ( 0.4285714 -0.0378871 0.1162795), wk = 0.0178571 k( 45) = ( 0.4285714 -0.0378871 -0.3121296), wk = 0.0178571 k( 46) = ( 0.4285714 -0.0378871 -0.1693266), wk = 0.0178571 k( 47) = ( 0.4285714 0.1036491 -0.0542986), wk = 0.0178571 k( 48) = ( 0.4285714 0.1036491 0.0885045), wk = 0.0178571 k( 49) = ( 0.4285714 0.1036491 -0.3399046), wk = 0.0178571 k( 50) = ( 0.4285714 0.1036491 -0.1971016), wk = 0.0178571 k( 51) = ( 0.4285714 -0.3209595 0.0290265), wk = 0.0178571 k( 52) = ( 0.4285714 -0.3209595 0.1718296), wk = 0.0178571 k( 53) = ( 0.4285714 -0.3209595 -0.2565796), wk = 0.0178571 k( 54) = ( 0.4285714 -0.3209595 -0.1137765), wk = 0.0178571 k( 55) = ( 0.4285714 -0.1794233 0.0012515), wk = 0.0178571 k( 56) = ( 0.4285714 -0.1794233 0.1440545), wk = 0.0178571 k( 57) = ( 0.4285714 -0.1794233 -0.2843546), wk = 0.0178571 k( 58) = ( 0.4285714 -0.1794233 -0.1415515), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0089286 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0178571 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0178571 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0089286 k( 11) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0178571 k( 12) = ( 0.1428571 -0.0000000 0.2500000), wk = 0.0178571 k( 13) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0178571 k( 14) = ( 0.1428571 -0.0000000 -0.2500000), wk = 0.0178571 k( 15) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0178571 k( 16) = ( 0.1428571 0.2500000 0.2500000), wk = 0.0178571 k( 17) = ( 0.1428571 0.2500000 -0.5000000), wk = 0.0178571 k( 18) = ( 0.1428571 0.2500000 -0.2500000), wk = 0.0178571 k( 19) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0178571 k( 20) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0178571 k( 21) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0178571 k( 22) = ( 0.1428571 -0.5000000 -0.2500000), wk = 0.0178571 k( 23) = ( 0.1428571 -0.2500000 0.0000000), wk = 0.0178571 k( 24) = ( 0.1428571 -0.2500000 0.2500000), wk = 0.0178571 k( 25) = ( 0.1428571 -0.2500000 -0.5000000), wk = 0.0178571 k( 26) = ( 0.1428571 -0.2500000 -0.2500000), wk = 0.0178571 k( 27) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0178571 k( 28) = ( 0.2857143 -0.0000000 0.2500000), wk = 0.0178571 k( 29) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0178571 k( 30) = ( 0.2857143 -0.0000000 -0.2500000), wk = 0.0178571 k( 31) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0178571 k( 32) = ( 0.2857143 0.2500000 0.2500000), wk = 0.0178571 k( 33) = ( 0.2857143 0.2500000 -0.5000000), wk = 0.0178571 k( 34) = ( 0.2857143 0.2500000 -0.2500000), wk = 0.0178571 k( 35) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0178571 k( 36) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0178571 k( 37) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0178571 k( 38) = ( 0.2857143 -0.5000000 -0.2500000), wk = 0.0178571 k( 39) = ( 0.2857143 -0.2500000 -0.0000000), wk = 0.0178571 k( 40) = ( 0.2857143 -0.2500000 0.2500000), wk = 0.0178571 k( 41) = ( 0.2857143 -0.2500000 -0.5000000), wk = 0.0178571 k( 42) = ( 0.2857143 -0.2500000 -0.2500000), wk = 0.0178571 k( 43) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 44) = ( 0.4285714 -0.0000000 0.2500000), wk = 0.0178571 k( 45) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0178571 k( 46) = ( 0.4285714 -0.0000000 -0.2500000), wk = 0.0178571 k( 47) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0178571 k( 48) = ( 0.4285714 0.2500000 0.2500000), wk = 0.0178571 k( 49) = ( 0.4285714 0.2500000 -0.5000000), wk = 0.0178571 k( 50) = ( 0.4285714 0.2500000 -0.2500000), wk = 0.0178571 k( 51) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0178571 k( 52) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0178571 k( 53) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0178571 k( 54) = ( 0.4285714 -0.5000000 -0.2500000), wk = 0.0178571 k( 55) = ( 0.4285714 -0.2500000 -0.0000000), wk = 0.0178571 k( 56) = ( 0.4285714 -0.2500000 0.2500000), wk = 0.0178571 k( 57) = ( 0.4285714 -0.2500000 -0.5000000), wk = 0.0178571 k( 58) = ( 0.4285714 -0.2500000 -0.2500000), wk = 0.0178571 Dense grid: 173681 G-vectors FFT dimensions: ( 48, 90, 90) Smooth grid: 51045 G-vectors FFT dimensions: ( 32, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 384, 70) NL pseudopotentials 0.57 Mb ( 192, 194) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 4825) G-vector shells 0.04 Mb ( 4790) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.64 Mb ( 384, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.41 Mb ( 194, 2, 70) Arrays for rho mixing 1.58 Mb ( 12960, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 57.99976, renormalised to 58.00000 Starting wfc are 90 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 6.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 26.1 secs total energy = -279.44005933 Ry Harris-Foulkes estimate = -280.76393436 Ry estimated scf accuracy < 1.91024006 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 3.1 total cpu time spent up to now is 42.7 secs total energy = -279.64357690 Ry Harris-Foulkes estimate = -280.60550356 Ry estimated scf accuracy < 1.93722873 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 2.0 total cpu time spent up to now is 57.5 secs total energy = -280.07160106 Ry Harris-Foulkes estimate = -280.25582250 Ry estimated scf accuracy < 0.46576336 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-04, avg # of iterations = 2.1 total cpu time spent up to now is 71.0 secs total energy = -280.15052917 Ry Harris-Foulkes estimate = -280.17145477 Ry estimated scf accuracy < 0.04708433 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 2.9 total cpu time spent up to now is 86.4 secs total energy = -280.16094568 Ry Harris-Foulkes estimate = -280.16467363 Ry estimated scf accuracy < 0.00860156 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 2.7 total cpu time spent up to now is 102.0 secs total energy = -280.16297391 Ry Harris-Foulkes estimate = -280.16338654 Ry estimated scf accuracy < 0.00084397 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 4.2 total cpu time spent up to now is 120.6 secs total energy = -280.16327934 Ry Harris-Foulkes estimate = -280.16331267 Ry estimated scf accuracy < 0.00006972 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.6 total cpu time spent up to now is 136.1 secs total energy = -280.16329797 Ry Harris-Foulkes estimate = -280.16330215 Ry estimated scf accuracy < 0.00000787 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.1 total cpu time spent up to now is 152.7 secs total energy = -280.16330038 Ry Harris-Foulkes estimate = -280.16330143 Ry estimated scf accuracy < 0.00000232 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 2.1 total cpu time spent up to now is 167.5 secs total energy = -280.16330094 Ry Harris-Foulkes estimate = -280.16330100 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 3.8 total cpu time spent up to now is 184.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -17.8499 -17.8499 -15.8615 -15.8615 -14.9919 -14.9919 -14.0688 -14.0688 -12.4286 -12.4286 -11.8648 -11.8648 -9.3594 -9.3594 -7.7820 -7.7820 -7.1074 -7.1074 -5.6949 -5.6949 -5.0481 -5.0481 -4.4593 -4.4593 -4.3947 -4.3947 -3.7045 -3.7045 -3.2062 -3.2062 -2.8746 -2.8746 -2.5937 -2.5937 -2.1277 -2.1277 -1.8209 -1.8209 -1.0978 -1.0978 -0.6867 -0.6867 -0.2875 -0.2875 0.2776 0.2776 0.6252 0.6252 0.7332 0.7332 0.9424 0.9424 1.1071 1.1071 1.5218 1.5218 1.7485 1.7485 4.8032 4.8032 6.3112 6.3112 6.5689 6.5689 7.9459 7.9459 8.4148 8.4148 8.7526 8.7526 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 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 0.1428 ( 6367 PWs) bands (ev): -17.8443 -17.8443 -15.8829 -15.8829 -15.0105 -15.0105 -14.0176 -14.0176 -12.3866 -12.3863 -11.9183 -11.9179 -9.3918 -9.3912 -7.7989 -7.7985 -7.0904 -7.0896 -5.6773 -5.6766 -5.0237 -5.0135 -4.4991 -4.4824 -4.3722 -4.3452 -3.6828 -3.6594 -3.2123 -3.1983 -2.8731 -2.8521 -2.5959 -2.5912 -2.1146 -2.1023 -1.7565 -1.7444 -1.1098 -1.0929 -0.7530 -0.7455 -0.4385 -0.4314 0.2689 0.3009 0.4812 0.5212 0.7279 0.7607 0.9405 0.9755 1.0711 1.0796 1.5013 1.5075 1.7710 1.7752 5.0971 5.1125 6.2948 6.2957 6.6190 6.6433 7.8545 7.8835 8.4285 8.5037 8.7520 8.7850 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 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 0.0000-0.2856 ( 6356 PWs) bands (ev): -17.8387 -17.8387 -15.9043 -15.9043 -15.0267 -15.0267 -13.9687 -13.9687 -12.3327 -12.3327 -11.9827 -11.9827 -9.4240 -9.4240 -7.8129 -7.8129 -7.0766 -7.0766 -5.6556 -5.6556 -4.9908 -4.9908 -4.5113 -4.5113 -4.3343 -4.3343 -3.6321 -3.6321 -3.2053 -3.2053 -2.8501 -2.8501 -2.5943 -2.5943 -2.0812 -2.0812 -1.6857 -1.6857 -1.0407 -1.0407 -0.8517 -0.8517 -0.6456 -0.6456 0.3165 0.3165 0.4549 0.4549 0.6964 0.6964 0.9786 0.9786 1.0502 1.0502 1.4701 1.4701 1.8086 1.8086 5.4113 5.4113 6.2707 6.2707 6.7162 6.7162 7.7475 7.7475 8.6278 8.6278 8.7713 8.7713 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 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 0.1415-0.0278 ( 6372 PWs) bands (ev): -17.8487 -17.8487 -15.8611 -15.8611 -14.9976 -14.9975 -14.0695 -14.0694 -12.4209 -12.4209 -11.8641 -11.8639 -9.3627 -9.3626 -7.7917 -7.7910 -7.0975 -7.0969 -5.6989 -5.6987 -5.0577 -5.0493 -4.5183 -4.5054 -4.3915 -4.3704 -3.6869 -3.6833 -3.2439 -3.1732 -2.8971 -2.8546 -2.5593 -2.5319 -2.1664 -2.1169 -1.8819 -1.8611 -0.8932 -0.8619 -0.6421 -0.6323 -0.3040 -0.2967 0.1499 0.1625 0.5502 0.6019 0.7440 0.7562 0.9015 0.9409 1.1196 1.1274 1.4813 1.4927 1.6596 1.6619 4.8148 4.8211 6.2531 6.2658 6.7961 6.8301 7.6991 7.8155 8.2776 8.5273 8.9059 8.9272 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 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 0.1415 0.1150 ( 6376 PWs) bands (ev): -17.8433 -17.8433 -15.8816 -15.8815 -15.0165 -15.0164 -14.0178 -14.0176 -12.3820 -12.3818 -11.9167 -11.9162 -9.3922 -9.3918 -7.8093 -7.8089 -7.0860 -7.0856 -5.6786 -5.6780 -5.0253 -5.0195 -4.5227 -4.4901 -4.3893 -4.3378 -3.6658 -3.6424 -3.2402 -3.1523 -2.8990 -2.8473 -2.5648 -2.5309 -2.1454 -2.0904 -1.8461 -1.8379 -0.9620 -0.9351 -0.6820 -0.6656 -0.4129 -0.4007 0.2086 0.2238 0.4813 0.5132 0.6624 0.7242 0.8815 0.9390 1.0728 1.0899 1.4836 1.4972 1.7026 1.7066 5.1089 5.1205 6.2179 6.2225 6.8592 6.8953 7.6138 7.6510 8.4311 8.6014 8.9024 8.9436 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 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 0.1415-0.3134 ( 6379 PWs) bands (ev): -17.8377 -17.8377 -15.9029 -15.9029 -15.0322 -15.0321 -13.9697 -13.9697 -12.3324 -12.3324 -11.9749 -11.9747 -9.4269 -9.4267 -7.8254 -7.8249 -7.0726 -7.0723 -5.6612 -5.6571 -4.9880 -4.9843 -4.5372 -4.5166 -4.3387 -4.3141 -3.6284 -3.6236 -3.2428 -3.1448 -2.8911 -2.8337 -2.5673 -2.5209 -2.1145 -2.0788 -1.8327 -1.8225 -0.9243 -0.9054 -0.7052 -0.6767 -0.6429 -0.6060 0.2337 0.2596 0.4497 0.4600 0.6388 0.6963 0.8935 0.9350 1.0335 1.0452 1.4250 1.4440 1.7735 1.7790 5.3681 5.3762 6.1956 6.2004 6.9562 7.0144 7.5720 7.6072 8.5254 8.5516 8.9109 8.9725 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 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 0.1415-0.1706 ( 6372 PWs) bands (ev): -17.8431 -17.8431 -15.8825 -15.8825 -15.0157 -15.0157 -14.0192 -14.0192 -12.3816 -12.3814 -11.9126 -11.9122 -9.3972 -9.3970 -7.8101 -7.8092 -7.0803 -7.0798 -5.6850 -5.6810 -5.0206 -5.0100 -4.5403 -4.5228 -4.3560 -4.3322 -3.6728 -3.6537 -3.2462 -3.1642 -2.8929 -2.8371 -2.5593 -2.5200 -2.1341 -2.1020 -1.8829 -1.8608 -0.8292 -0.7772 -0.7118 -0.7060 -0.4758 -0.4487 0.1540 0.1772 0.4727 0.5078 0.7240 0.7628 0.8964 0.9339 1.0913 1.1002 1.4210 1.4414 1.7304 1.7347 5.0666 5.0821 6.2235 6.2436 6.8839 6.9364 7.7384 7.7790 8.2920 8.3959 8.9127 8.9254 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 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 = 0.0000-0.2831 0.0556 ( 6372 PWs) bands (ev): -17.8474 -17.8474 -15.8608 -15.8608 -15.0031 -15.0031 -14.0702 -14.0702 -12.4132 -12.4132 -11.8631 -11.8631 -9.3658 -9.3658 -7.8005 -7.8005 -7.0871 -7.0871 -5.7028 -5.7028 -5.0593 -5.0593 -4.5534 -4.5534 -4.3757 -4.3757 -3.6687 -3.6687 -3.2121 -3.2121 -2.8751 -2.8751 -2.4928 -2.4928 -2.1563 -2.1563 -1.9117 -1.9117 -0.7276 -0.7276 -0.4206 -0.4206 -0.3100 -0.3100 -0.0562 -0.0562 0.5295 0.5295 0.7383 0.7383 0.8934 0.8934 1.1500 1.1500 1.4186 1.4186 1.6059 1.6059 4.8382 4.8382 6.2077 6.2077 7.1117 7.1117 7.6100 7.6100 8.3071 8.3071 8.9198 8.9198 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 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 = 0.0000-0.2831 0.1984 ( 6366 PWs) bands (ev): -17.8421 -17.8421 -15.8811 -15.8811 -15.0216 -15.0216 -14.0193 -14.0193 -12.3771 -12.3769 -11.9108 -11.9105 -9.3976 -9.3975 -7.8200 -7.8197 -7.0761 -7.0757 -5.6868 -5.6819 -5.0222 -5.0164 -4.5601 -4.5330 -4.3667 -4.3308 -3.6573 -3.6370 -3.2103 -3.1907 -2.8861 -2.8575 -2.4894 -2.4792 -2.1342 -2.1257 -1.9472 -1.9387 -0.7777 -0.7578 -0.5695 -0.5517 -0.3121 -0.2733 -0.0138 -0.0002 0.4618 0.4995 0.6528 0.6913 0.8553 0.8622 1.0978 1.1096 1.4062 1.4133 1.6842 1.6860 5.0880 5.0973 6.1667 6.1851 7.1611 7.1745 7.5447 7.5576 8.3622 8.3875 8.9210 8.9231 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 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 = 0.0000-0.2831-0.2301 ( 6380 PWs) bands (ev): -17.8367 -17.8367 -15.9015 -15.9015 -15.0376 -15.0376 -13.9707 -13.9707 -12.3321 -12.3321 -11.9668 -11.9668 -9.4295 -9.4295 -7.8372 -7.8372 -7.0683 -7.0683 -5.6625 -5.6625 -4.9817 -4.9817 -4.5428 -4.5428 -4.3185 -4.3185 -3.6198 -3.6198 -3.1894 -3.1894 -2.8701 -2.8701 -2.4777 -2.4777 -2.1213 -2.1213 -1.9380 -1.9380 -0.8592 -0.8592 -0.6841 -0.6841 -0.2725 -0.2725 0.0366 0.0366 0.4560 0.4560 0.6335 0.6335 0.8230 0.8230 1.0402 1.0402 1.4063 1.4063 1.7544 1.7544 5.3447 5.3447 6.1515 6.1515 7.2147 7.2147 7.4856 7.4856 8.4947 8.4947 8.9345 8.9346 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 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 = 0.1429-0.0126-0.0088 ( 6365 PWs) bands (ev): -17.8368 -17.8368 -15.8550 -15.8550 -14.9907 -14.9907 -14.0626 -14.0625 -12.3807 -12.3787 -11.8738 -11.8716 -9.3616 -9.3613 -7.7893 -7.7888 -7.1071 -7.1069 -5.6958 -5.6938 -5.0110 -4.9851 -4.4787 -4.4547 -4.3996 -4.3603 -3.6656 -3.6365 -3.2728 -3.2164 -2.9210 -2.8970 -2.6335 -2.6162 -2.2418 -2.2055 -1.8199 -1.7996 -1.1225 -1.1107 -0.8150 -0.8125 -0.4811 -0.4645 0.2893 0.3027 0.4888 0.5843 0.6744 0.7318 0.8701 0.9257 1.1796 1.1886 1.3971 1.4035 1.6720 1.6769 5.0459 5.0605 6.3555 6.3587 6.6408 6.6582 8.0629 8.2872 8.4014 8.7658 8.7946 8.9038 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 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 = 0.1429-0.0126 0.1340 ( 6381 PWs) bands (ev): -17.8314 -17.8314 -15.8753 -15.8753 -15.0099 -15.0098 -14.0120 -14.0120 -12.3696 -12.3674 -11.8867 -11.8846 -9.3928 -9.3925 -7.8086 -7.8081 -7.0904 -7.0898 -5.6711 -5.6692 -5.0236 -5.0105 -4.5023 -4.4813 -4.3663 -4.3231 -3.6578 -3.6439 -3.2663 -3.2190 -2.9177 -2.8776 -2.6361 -2.6131 -2.2449 -2.1963 -1.7395 -1.7195 -1.1427 -1.1319 -0.8917 -0.8843 -0.3706 -0.3603 0.2590 0.2856 0.4266 0.4376 0.7239 0.7769 0.8218 0.8681 1.1344 1.1530 1.3288 1.3347 1.7427 1.7463 5.1021 5.1131 6.3456 6.3475 6.7076 6.7222 8.1054 8.1999 8.5503 8.7449 8.8570 8.9012 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 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 = 0.1429-0.0126-0.2944 ( 6376 PWs) bands (ev): -17.8257 -17.8257 -15.8967 -15.8967 -15.0258 -15.0258 -13.9636 -13.9635 -12.3021 -12.2993 -11.9688 -11.9661 -9.4242 -9.4241 -7.8231 -7.8228 -7.0769 -7.0768 -5.6494 -5.6474 -4.9806 -4.9699 -4.5156 -4.4840 -4.3455 -4.3278 -3.6119 -3.5897 -3.2625 -3.2123 -2.9075 -2.8747 -2.6471 -2.6131 -2.1892 -2.1641 -1.6743 -1.6678 -1.1170 -1.1005 -0.9669 -0.9558 -0.6428 -0.6287 0.2718 0.2842 0.4685 0.5088 0.6291 0.7119 0.7618 0.8163 1.0819 1.1126 1.3593 1.3669 1.7898 1.7964 5.4465 5.4538 6.2717 6.2725 6.7995 6.8016 8.1583 8.1934 8.6339 8.7197 8.9376 9.0125 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 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 = 0.1429-0.0126-0.1516 ( 6362 PWs) bands (ev): -17.8312 -17.8312 -15.8764 -15.8764 -15.0090 -15.0090 -14.0119 -14.0118 -12.3175 -12.3152 -11.9514 -11.9488 -9.3929 -9.3923 -7.8063 -7.8057 -7.0901 -7.0894 -5.6769 -5.6750 -4.9663 -4.9452 -4.4989 -4.4565 -4.3787 -4.3577 -3.6192 -3.5828 -3.2672 -3.2088 -2.9170 -2.8911 -2.6422 -2.6162 -2.1901 -2.1752 -1.7515 -1.7473 -1.1262 -1.1057 -0.8962 -0.8885 -0.6784 -0.6668 0.3258 0.3504 0.4421 0.5278 0.6178 0.6828 0.8049 0.8826 1.1333 1.1568 1.4152 1.4289 1.7201 1.7245 5.4135 5.4301 6.2677 6.2681 6.7140 6.7358 8.1185 8.3105 8.4630 8.6443 8.8866 8.9345 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 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 = 0.1429 0.1289-0.0366 ( 6375 PWs) bands (ev): -17.8356 -17.8356 -15.8547 -15.8547 -14.9966 -14.9966 -14.0632 -14.0631 -12.3709 -12.3690 -11.8727 -11.8706 -9.3659 -9.3658 -7.8013 -7.8009 -7.0974 -7.0969 -5.6996 -5.6969 -5.0172 -4.9852 -4.5322 -4.4969 -4.3790 -4.3625 -3.6530 -3.6203 -3.2790 -3.2597 -2.9363 -2.8764 -2.6016 -2.5734 -2.2580 -2.1864 -1.8535 -1.8391 -0.9090 -0.8761 -0.7668 -0.7474 -0.5027 -0.4736 0.1685 0.1831 0.5253 0.6061 0.6708 0.7137 0.8635 0.9062 1.1232 1.1346 1.3372 1.3558 1.6433 1.6462 5.0093 5.0296 6.3099 6.3154 6.8714 6.9026 7.8593 8.0269 8.4283 8.6423 9.0119 9.1285 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 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 = 0.1429 0.1289 0.1062 ( 6398 PWs) bands (ev): -17.8304 -17.8304 -15.8741 -15.8741 -15.0161 -15.0161 -14.0123 -14.0122 -12.3619 -12.3597 -11.8856 -11.8835 -9.3950 -9.3948 -7.8209 -7.8207 -7.0862 -7.0856 -5.6758 -5.6712 -5.0335 -5.0133 -4.5234 -4.4829 -4.3733 -4.3261 -3.6409 -3.6293 -3.2683 -3.2434 -2.9370 -2.8681 -2.5995 -2.5628 -2.2461 -2.1649 -1.8604 -1.8427 -0.9523 -0.9296 -0.8278 -0.8006 -0.3612 -0.3455 0.2236 0.2426 0.4531 0.4728 0.6327 0.7124 0.8033 0.8624 1.1203 1.1283 1.2665 1.2958 1.6844 1.6863 5.0941 5.1066 6.2482 6.2511 6.9360 6.9658 7.8756 7.9537 8.5327 8.6599 9.0499 9.2157 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 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 = 0.1429 0.1289-0.3222 ( 6367 PWs) bands (ev): -17.8248 -17.8248 -15.8953 -15.8953 -15.0317 -15.0316 -13.9643 -13.9643 -12.2996 -12.2969 -11.9611 -11.9586 -9.4274 -9.4272 -7.8382 -7.8379 -7.0727 -7.0723 -5.6521 -5.6493 -4.9791 -4.9705 -4.5258 -4.4993 -4.3378 -4.3174 -3.6033 -3.5877 -3.2661 -3.2309 -2.9319 -2.8560 -2.6069 -2.5523 -2.1903 -2.1377 -1.8630 -1.8482 -0.9929 -0.9796 -0.8458 -0.8209 -0.5980 -0.5685 0.2682 0.2960 0.4466 0.5047 0.6349 0.7075 0.7518 0.8136 1.0742 1.0910 1.2365 1.2602 1.7435 1.7460 5.4354 5.4425 6.1731 6.1766 7.0390 7.0779 7.9575 7.9977 8.4964 8.5822 9.0697 9.1358 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 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 = 0.1429 0.1289-0.1794 ( 6376 PWs) bands (ev): -17.8300 -17.8300 -15.8759 -15.8759 -15.0147 -15.0146 -14.0130 -14.0130 -12.3123 -12.3101 -11.9445 -11.9421 -9.3981 -9.3979 -7.8208 -7.8203 -7.0805 -7.0800 -5.6809 -5.6764 -4.9616 -4.9411 -4.5403 -4.5034 -4.3638 -4.3366 -3.6152 -3.5803 -3.2772 -3.2455 -2.9332 -2.8638 -2.6062 -2.5637 -2.2033 -2.1575 -1.8641 -1.8493 -0.9214 -0.8958 -0.8080 -0.7685 -0.7160 -0.6881 0.2293 0.2582 0.4615 0.5170 0.6965 0.7455 0.8224 0.8740 1.0756 1.0906 1.2981 1.3216 1.7004 1.7046 5.3485 5.3695 6.2409 6.2451 6.9712 7.0118 7.9702 8.1358 8.3550 8.5048 9.0212 9.0791 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 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 = 0.1429-0.2957 0.0467 ( 6389 PWs) bands (ev): -17.8346 -17.8346 -15.8543 -15.8543 -15.0001 -15.0001 -14.0642 -14.0641 -12.3680 -12.3662 -11.8726 -11.8705 -9.3661 -9.3660 -7.8021 -7.8015 -7.0897 -7.0895 -5.7030 -5.6997 -5.0190 -4.9941 -4.5708 -4.5474 -4.3672 -4.3386 -3.6450 -3.6115 -3.2688 -3.2646 -2.9455 -2.8694 -2.5478 -2.5377 -2.2765 -2.2455 -1.9148 -1.9057 -0.8600 -0.8464 -0.5268 -0.5153 -0.3644 -0.3271 -0.0492 -0.0153 0.4917 0.5783 0.6842 0.7118 0.8548 0.9194 1.1172 1.1373 1.2043 1.2262 1.5909 1.5944 5.0367 5.0489 6.2230 6.2325 7.1438 7.1508 7.8946 7.9097 8.4667 8.5221 8.9266 8.9515 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 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 = 0.1429-0.2957 0.1895 ( 6378 PWs) bands (ev): -17.8294 -17.8294 -15.8737 -15.8737 -15.0191 -15.0191 -14.0142 -14.0142 -12.3598 -12.3577 -11.8825 -11.8803 -9.3980 -9.3979 -7.8218 -7.8210 -7.0786 -7.0781 -5.6841 -5.6773 -5.0303 -5.0148 -4.5629 -4.5335 -4.3436 -4.3109 -3.6393 -3.6262 -3.2602 -3.2439 -2.9349 -2.8666 -2.5345 -2.5237 -2.2498 -2.2162 -1.9733 -1.9563 -0.8717 -0.8665 -0.4839 -0.4529 -0.3177 -0.3001 0.0050 0.0373 0.4350 0.4882 0.6123 0.6359 0.8188 0.8432 1.0236 1.0476 1.2395 1.2531 1.6406 1.6435 5.0912 5.0991 6.1780 6.1869 7.2109 7.2174 7.8490 7.8847 8.5115 8.5421 8.9830 9.0025 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 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 = 0.1429-0.2957-0.2389 ( 6383 PWs) bands (ev): -17.8240 -17.8240 -15.8941 -15.8941 -15.0350 -15.0350 -13.9658 -13.9658 -12.3002 -12.2977 -11.9574 -11.9549 -9.4280 -9.4280 -7.8388 -7.8385 -7.0712 -7.0707 -5.6613 -5.6556 -4.9761 -4.9621 -4.5496 -4.5253 -4.3322 -4.2994 -3.5976 -3.5812 -3.2455 -3.2339 -2.9382 -2.8602 -2.5354 -2.5099 -2.1888 -2.1743 -2.0075 -1.9813 -0.9164 -0.9128 -0.7534 -0.7392 -0.2681 -0.2535 0.0165 0.0698 0.4177 0.4743 0.6068 0.6803 0.7623 0.7850 0.9564 1.0016 1.2232 1.2377 1.7341 1.7384 5.3900 5.3931 6.1200 6.1265 7.2875 7.2906 7.8463 7.8780 8.6083 8.6446 9.0255 9.0386 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 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 = 0.1429-0.2957-0.0961 ( 6370 PWs) bands (ev): -17.8292 -17.8292 -15.8746 -15.8746 -15.0184 -15.0184 -14.0135 -14.0135 -12.3114 -12.3093 -11.9445 -11.9422 -9.3959 -9.3958 -7.8211 -7.8209 -7.0787 -7.0786 -5.6840 -5.6802 -4.9627 -4.9409 -4.5643 -4.5253 -4.3724 -4.3170 -3.6039 -3.5661 -3.2654 -3.2440 -2.9523 -2.8588 -2.5451 -2.5242 -2.2131 -2.1993 -1.9588 -1.9433 -0.9502 -0.9130 -0.7460 -0.7442 -0.3086 -0.2685 -0.0324 0.0301 0.4770 0.5032 0.6546 0.6936 0.8310 0.8720 1.0758 1.1093 1.1756 1.1969 1.6864 1.6901 5.3459 5.3586 6.1588 6.1691 7.2118 7.2218 7.9294 7.9400 8.5042 8.5837 8.9633 8.9794 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 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 = 0.1429-0.1542 0.0189 ( 6358 PWs) bands (ev): -17.8358 -17.8358 -15.8546 -15.8546 -14.9942 -14.9941 -14.0636 -14.0634 -12.3778 -12.3759 -11.8738 -11.8715 -9.3617 -9.3615 -7.7902 -7.7893 -7.0996 -7.0991 -5.6992 -5.6965 -5.0126 -4.9937 -4.5294 -4.5147 -4.3758 -4.3296 -3.6564 -3.6265 -3.2802 -3.2085 -2.9337 -2.8809 -2.5926 -2.5739 -2.2749 -2.2522 -1.8977 -1.8734 -0.9727 -0.9528 -0.6994 -0.6770 -0.4628 -0.4569 0.2070 0.2192 0.4722 0.5813 0.7008 0.7367 0.8465 0.9278 1.1603 1.1741 1.2991 1.3156 1.5939 1.6008 5.0689 5.0755 6.2584 6.2684 6.8619 6.8837 8.0456 8.1959 8.4302 8.7477 8.8079 8.8895 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 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 = 0.1429-0.1542 0.1617 ( 6377 PWs) bands (ev): -17.8304 -17.8304 -15.8749 -15.8749 -15.0130 -15.0129 -14.0140 -14.0139 -12.3675 -12.3653 -11.8837 -11.8814 -9.3958 -9.3956 -7.8096 -7.8085 -7.0828 -7.0823 -5.6792 -5.6758 -5.0199 -5.0121 -4.5478 -4.5265 -4.3422 -4.3026 -3.6540 -3.6419 -3.2797 -3.1986 -2.9195 -2.8721 -2.5889 -2.5675 -2.2626 -2.2414 -1.8829 -1.8604 -0.9212 -0.8979 -0.7358 -0.6978 -0.4003 -0.3967 0.1627 0.1812 0.4311 0.4672 0.7021 0.7262 0.8472 0.8655 1.0276 1.0623 1.3018 1.3133 1.6783 1.6806 5.0946 5.1044 6.2377 6.2522 6.9612 6.9932 8.0763 8.1133 8.5121 8.5982 8.9093 8.9220 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 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 = 0.1429-0.1542-0.2667 ( 6385 PWs) bands (ev): -17.8249 -17.8249 -15.8955 -15.8955 -15.0292 -15.0291 -13.9651 -13.9650 -12.3027 -12.3000 -11.9651 -11.9624 -9.4249 -9.4248 -7.8239 -7.8232 -7.0754 -7.0750 -5.6588 -5.6538 -4.9767 -4.9618 -4.5463 -4.5045 -4.3458 -4.3024 -3.6037 -3.5867 -3.2740 -3.1779 -2.9134 -2.8805 -2.5957 -2.5753 -2.2096 -2.1909 -1.8539 -1.8385 -0.9675 -0.9492 -0.7266 -0.7080 -0.6846 -0.6234 0.1968 0.2209 0.4245 0.4750 0.5967 0.6729 0.8150 0.8590 0.9324 0.9977 1.3305 1.3381 1.7694 1.7735 5.3926 5.4037 6.1841 6.1895 7.0346 7.0689 8.0233 8.0574 8.7085 8.7451 8.9747 9.0003 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 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 = 0.1429-0.1542-0.1239 ( 6370 PWs) bands (ev): -17.8304 -17.8304 -15.8751 -15.8751 -15.0128 -15.0128 -14.0124 -14.0123 -12.3166 -12.3144 -11.9516 -11.9489 -9.3907 -9.3902 -7.8068 -7.8062 -7.0883 -7.0880 -5.6813 -5.6778 -4.9674 -4.9448 -4.5268 -4.4847 -4.3897 -4.3267 -3.6070 -3.5700 -3.2728 -3.1884 -2.9349 -2.8840 -2.5961 -2.5773 -2.2211 -2.1919 -1.8765 -1.8620 -1.0675 -1.0332 -0.7382 -0.7243 -0.6127 -0.5701 0.2362 0.2496 0.4472 0.5134 0.6179 0.6562 0.8104 0.8843 1.0897 1.1262 1.3250 1.3376 1.6938 1.7020 5.3995 5.4102 6.1803 6.1887 6.9206 6.9458 8.0624 8.1275 8.5749 8.8017 8.8984 8.9393 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 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 = 0.2857-0.0253-0.0177 ( 6376 PWs) bands (ev): -17.8070 -17.8069 -15.8405 -15.8404 -14.9883 -14.9883 -14.0485 -14.0484 -12.2590 -12.2557 -11.9015 -11.8978 -9.3672 -9.3668 -7.8058 -7.8051 -7.1065 -7.1063 -5.6901 -5.6878 -4.9193 -4.8807 -4.4831 -4.4503 -4.3856 -4.3351 -3.6124 -3.5541 -3.3764 -3.3487 -2.9727 -2.8934 -2.6832 -2.6440 -2.3871 -2.3092 -1.7786 -1.7643 -1.1911 -1.1709 -1.0547 -1.0368 -0.8347 -0.8139 -0.0506 0.0118 0.3278 0.3430 0.6221 0.6267 0.8473 0.8999 1.2532 1.2603 1.4224 1.4586 1.6101 1.6139 5.3657 5.3774 6.4089 6.4105 6.7986 6.8109 8.0523 8.2485 8.7495 8.8796 9.2405 9.4065 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 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 = 0.2857-0.0253 0.1251 ( 6379 PWs) bands (ev): -17.8018 -17.8018 -15.8593 -15.8593 -15.0079 -15.0079 -13.9993 -13.9992 -12.2876 -12.2845 -11.8653 -11.8620 -9.3954 -9.3953 -7.8275 -7.8269 -7.0905 -7.0899 -5.6704 -5.6680 -4.9734 -4.9446 -4.4908 -4.4507 -4.3672 -4.3154 -3.6414 -3.5860 -3.3702 -3.3545 -2.9512 -2.8908 -2.6977 -2.6475 -2.3903 -2.3054 -1.6992 -1.6783 -1.2122 -1.2038 -1.1240 -1.1112 -0.6274 -0.5991 -0.0076 0.0433 0.2717 0.2862 0.6575 0.7098 0.8226 0.8708 1.1185 1.1384 1.3664 1.3861 1.6757 1.6823 5.2100 5.2158 6.3643 6.3662 6.8609 6.8714 8.3389 8.5127 8.8046 8.9611 9.2667 9.4079 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 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 = 0.2857-0.0253-0.3033 ( 6388 PWs) bands (ev): -17.7963 -17.7963 -15.8796 -15.8796 -15.0241 -15.0241 -13.9520 -13.9519 -12.2388 -12.2351 -11.9231 -11.9194 -9.4246 -9.4245 -7.8448 -7.8442 -7.0775 -7.0774 -5.6422 -5.6400 -4.9560 -4.9399 -4.4812 -4.4490 -4.3598 -4.3320 -3.6225 -3.5566 -3.3641 -3.3354 -2.9468 -2.9019 -2.6967 -2.6533 -2.3278 -2.2727 -1.6360 -1.6241 -1.2383 -1.2326 -1.1852 -1.1660 -0.6822 -0.6663 -0.0563 0.0145 0.2586 0.3005 0.6189 0.6891 0.7245 0.7985 1.0876 1.1074 1.3699 1.3926 1.7607 1.7747 5.3735 5.3869 6.2642 6.2668 6.9252 6.9349 8.4059 8.6373 8.9018 9.0462 9.3637 9.3883 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 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 = 0.2857-0.0253-0.1605 ( 6381 PWs) bands (ev): -17.8015 -17.8015 -15.8607 -15.8607 -15.0069 -15.0068 -13.9991 -13.9990 -12.1963 -12.1916 -11.9740 -11.9691 -9.3961 -9.3957 -7.8254 -7.8246 -7.0903 -7.0897 -5.6654 -5.6632 -4.9007 -4.8808 -4.4720 -4.4356 -4.3878 -4.3521 -3.5899 -3.5230 -3.3594 -3.3355 -2.9686 -2.9056 -2.6816 -2.6509 -2.3197 -2.2740 -1.7219 -1.7104 -1.2166 -1.1989 -1.1221 -1.1013 -0.8956 -0.8775 -0.1176 -0.0425 0.3566 0.3941 0.5368 0.5674 0.8251 0.8562 1.2334 1.2539 1.3855 1.4317 1.6840 1.7108 5.5567 5.5736 6.2791 6.2814 6.8515 6.8695 8.1094 8.3628 8.8136 8.9668 9.3001 9.4380 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 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 = 0.2857 0.1163-0.0455 ( 6390 PWs) bands (ev): -17.8060 -17.8060 -15.8402 -15.8401 -14.9925 -14.9925 -14.0494 -14.0493 -12.2515 -12.2483 -11.9008 -11.8974 -9.3700 -9.3698 -7.8125 -7.8122 -7.0997 -7.0993 -5.6929 -5.6895 -4.9204 -4.8789 -4.5389 -4.4958 -4.3563 -4.3278 -3.6410 -3.5715 -3.4185 -3.3612 -2.9506 -2.8806 -2.6625 -2.6219 -2.3934 -2.2956 -1.8200 -1.8041 -1.0809 -1.0709 -0.9395 -0.8940 -0.8110 -0.7809 -0.0170 0.0293 0.2951 0.3210 0.6087 0.6277 0.8191 0.8430 1.2241 1.2338 1.3376 1.3543 1.5854 1.5965 5.2767 5.2958 6.3733 6.3793 6.9850 7.0126 7.9478 8.1785 8.6627 8.8276 9.0701 9.2204 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 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 = 0.2857 0.1163 0.0973 ( 6403 PWs) bands (ev): -17.8010 -17.8010 -15.8584 -15.8583 -15.0123 -15.0123 -14.0000 -13.9999 -12.2806 -12.2776 -11.8651 -11.8620 -9.3977 -9.3975 -7.8335 -7.8332 -7.0893 -7.0886 -5.6762 -5.6702 -4.9815 -4.9442 -4.5264 -4.4730 -4.3517 -4.3024 -3.6513 -3.5841 -3.4106 -3.3750 -2.9355 -2.8815 -2.6550 -2.6142 -2.3784 -2.2762 -1.8546 -1.8375 -1.1690 -1.1567 -0.8807 -0.8289 -0.5949 -0.5632 0.0076 0.0426 0.2758 0.2990 0.6087 0.6757 0.8099 0.8443 1.0802 1.1245 1.2607 1.2723 1.6404 1.6480 5.1619 5.1735 6.2436 6.2499 7.0559 7.0817 8.2098 8.3754 8.7766 8.9076 9.2092 9.3683 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 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 = 0.2857 0.1163-0.3311 ( 6394 PWs) bands (ev): -17.7955 -17.7955 -15.8785 -15.8785 -15.0284 -15.0284 -13.9529 -13.9529 -12.2350 -12.2314 -11.9196 -11.9161 -9.4263 -9.4262 -7.8520 -7.8519 -7.0761 -7.0755 -5.6488 -5.6432 -4.9591 -4.9417 -4.5015 -4.4728 -4.3514 -4.3081 -3.6281 -3.5685 -3.3881 -3.3632 -2.9330 -2.8784 -2.6554 -2.6142 -2.3043 -2.2381 -1.8728 -1.8552 -1.2405 -1.2259 -0.9158 -0.8754 -0.5952 -0.5741 -0.0344 0.0089 0.2586 0.2938 0.6596 0.6998 0.7845 0.8379 0.9848 0.9910 1.2780 1.2833 1.6964 1.7026 5.4044 5.4092 6.1106 6.1129 7.1271 7.1574 8.2662 8.4461 8.8189 8.9171 9.2758 9.3025 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 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 = 0.2857 0.1163-0.1883 ( 6393 PWs) bands (ev): -17.8006 -17.8006 -15.8603 -15.8602 -15.0110 -15.0110 -14.0001 -14.0000 -12.1929 -12.1884 -11.9691 -11.9645 -9.3984 -9.3983 -7.8331 -7.8329 -7.0832 -7.0828 -5.6690 -5.6657 -4.9003 -4.8798 -4.5156 -4.4807 -4.3686 -4.3275 -3.6149 -3.5552 -3.3819 -3.3583 -2.9476 -2.8801 -2.6581 -2.6237 -2.3162 -2.2567 -1.8338 -1.8190 -1.1983 -1.1846 -0.9748 -0.9413 -0.7910 -0.7576 -0.0682 -0.0187 0.3026 0.3430 0.6063 0.6372 0.8283 0.8584 1.1491 1.1543 1.3191 1.3312 1.6416 1.6488 5.5242 5.5362 6.2257 6.2305 7.0578 7.0878 7.9705 8.2557 8.6622 8.8889 9.1197 9.2381 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 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 = 0.2857-0.3083 0.0379 ( 6390 PWs) bands (ev): -17.8053 -17.8053 -15.8397 -15.8397 -14.9937 -14.9936 -14.0506 -14.0505 -12.2529 -12.2496 -11.9021 -11.8986 -9.3668 -9.3667 -7.8039 -7.8032 -7.0951 -7.0950 -5.6983 -5.6944 -4.9213 -4.8840 -4.5767 -4.5490 -4.3364 -4.2961 -3.6295 -3.5796 -3.4221 -3.3903 -2.9636 -2.8601 -2.6280 -2.6056 -2.4323 -2.3545 -1.8866 -1.8767 -1.1141 -1.0961 -0.8756 -0.8542 -0.3867 -0.3567 -0.0550 0.0176 0.1595 0.2014 0.6341 0.6548 0.7513 0.7855 1.1585 1.1637 1.2434 1.2582 1.5625 1.5669 5.2777 5.2883 6.2691 6.2788 7.1847 7.1902 8.0713 8.2239 8.6079 8.7291 8.9182 8.9577 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 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 = 0.2857-0.3083 0.1807 ( 6377 PWs) bands (ev): -17.8002 -17.8002 -15.8580 -15.8580 -15.0132 -15.0131 -14.0020 -14.0019 -12.2824 -12.2794 -11.8639 -11.8607 -9.3971 -9.3970 -7.8250 -7.8239 -7.0852 -7.0847 -5.6821 -5.6763 -4.9758 -4.9460 -4.5683 -4.5308 -4.3204 -4.2840 -3.6486 -3.5959 -3.4143 -3.3940 -2.9390 -2.8605 -2.6147 -2.5907 -2.4060 -2.3393 -1.9479 -1.9352 -1.1458 -1.1346 -0.6092 -0.5982 -0.3695 -0.3472 -0.0395 0.0261 0.1687 0.2238 0.5637 0.6030 0.7709 0.7982 0.9956 1.0213 1.2256 1.2271 1.5721 1.5769 5.1824 5.1883 6.1514 6.1566 7.2656 7.2695 8.1932 8.3264 8.7582 8.8507 9.0568 9.1578 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 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 = 0.2857-0.3083-0.2477 ( 6386 PWs) bands (ev): -17.7949 -17.7949 -15.8776 -15.8775 -15.0295 -15.0295 -13.9547 -13.9547 -12.2369 -12.2333 -11.9195 -11.9159 -9.4250 -9.4250 -7.8422 -7.8417 -7.0784 -7.0778 -5.6580 -5.6513 -4.9532 -4.9321 -4.5350 -4.5083 -4.3374 -4.2968 -3.6160 -3.5684 -3.4005 -3.3692 -2.9449 -2.8536 -2.6059 -2.5750 -2.3230 -2.2847 -2.0103 -1.9873 -1.1909 -1.1801 -0.7642 -0.7493 -0.2955 -0.2811 -0.0619 0.0075 0.1545 0.2021 0.6191 0.6506 0.7099 0.7664 0.8639 0.9293 1.2252 1.2304 1.6693 1.6754 5.3504 5.3611 6.0288 6.0372 7.3420 7.3448 8.2834 8.4274 8.8993 8.9264 9.1737 9.2680 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 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 = 0.2857-0.3083-0.1049 ( 6397 PWs) bands (ev): -17.8000 -17.8000 -15.8592 -15.8591 -15.0124 -15.0123 -14.0012 -14.0012 -12.1935 -12.1891 -11.9722 -11.9676 -9.3946 -9.3944 -7.8232 -7.8229 -7.0848 -7.0845 -5.6767 -5.6728 -4.9003 -4.8740 -4.5497 -4.5073 -4.3672 -4.3026 -3.5925 -3.5479 -3.3942 -3.3807 -2.9674 -2.8549 -2.6103 -2.5946 -2.3449 -2.3008 -1.9454 -1.9303 -1.1556 -1.1309 -1.0211 -1.0037 -0.3421 -0.3238 -0.0689 0.0074 0.1483 0.1936 0.6265 0.6588 0.7392 0.7703 1.0879 1.1007 1.2259 1.2410 1.6466 1.6544 5.4371 5.4517 6.1543 6.1643 7.2579 7.2633 8.1338 8.3481 8.6915 8.8466 9.0341 9.0532 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 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 = 0.2857-0.1668 0.0101 ( 6382 PWs) bands (ev): -17.8062 -17.8062 -15.8400 -15.8400 -14.9894 -14.9894 -14.0498 -14.0496 -12.2603 -12.2571 -11.9028 -11.8990 -9.3641 -9.3637 -7.7972 -7.7963 -7.1021 -7.1019 -5.6955 -5.6928 -4.9203 -4.8856 -4.5341 -4.5158 -4.3501 -4.2937 -3.6011 -3.5621 -3.3903 -3.3720 -2.9854 -2.8633 -2.6572 -2.6297 -2.4275 -2.3678 -1.8613 -1.8521 -1.1940 -1.1745 -0.8485 -0.8333 -0.7154 -0.6469 -0.0718 0.0028 0.3217 0.3470 0.6675 0.6944 0.7267 0.8049 1.1897 1.2010 1.3270 1.3650 1.5704 1.5868 5.3650 5.3684 6.2854 6.2947 6.9632 6.9789 8.2830 8.4113 8.6687 8.7105 8.9700 9.0545 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 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 = 0.2857-0.1668 0.1529 ( 6382 PWs) bands (ev): -17.8010 -17.8010 -15.8590 -15.8590 -15.0087 -15.0087 -14.0013 -14.0011 -12.2893 -12.2862 -11.8641 -11.8608 -9.3949 -9.3948 -7.8189 -7.8178 -7.0865 -7.0861 -5.6765 -5.6740 -4.9678 -4.9465 -4.5432 -4.5116 -4.3313 -4.2882 -3.6375 -3.5997 -3.3885 -3.3629 -2.9551 -2.8626 -2.6626 -2.6333 -2.4155 -2.3646 -1.8421 -1.8301 -1.1588 -1.1506 -0.7967 -0.7115 -0.6167 -0.5970 -0.0441 0.0186 0.2818 0.3166 0.6723 0.7158 0.7508 0.8148 0.9882 1.0150 1.3416 1.3604 1.5908 1.5973 5.2278 5.2337 6.2321 6.2340 7.0611 7.0835 8.3730 8.4825 8.8103 8.8507 9.0786 9.1841 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 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 = 0.2857-0.1668-0.2755 ( 6392 PWs) bands (ev): -17.7957 -17.7957 -15.8787 -15.8787 -15.0252 -15.0252 -13.9539 -13.9538 -12.2406 -12.2369 -11.9229 -11.9192 -9.4233 -9.4232 -7.8348 -7.8341 -7.0800 -7.0796 -5.6512 -5.6485 -4.9495 -4.9306 -4.5256 -4.4795 -4.3517 -4.3090 -3.6070 -3.5637 -3.3792 -3.3363 -2.9591 -2.8716 -2.6576 -2.6239 -2.3512 -2.3188 -1.8425 -1.8312 -1.1905 -1.1842 -0.8050 -0.7530 -0.7112 -0.6753 -0.0846 -0.0018 0.3146 0.3816 0.5903 0.6321 0.6715 0.7250 0.9424 0.9992 1.3442 1.3572 1.7176 1.7266 5.3221 5.3413 6.1412 6.1502 7.1436 7.1676 8.4467 8.6250 9.0201 9.0404 9.1613 9.3022 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 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 = 0.2857-0.1668-0.1327 ( 6382 PWs) bands (ev): -17.8010 -17.8009 -15.8597 -15.8596 -15.0082 -15.0082 -14.0002 -14.0001 -12.1970 -12.1923 -11.9770 -11.9721 -9.3923 -9.3918 -7.8154 -7.8146 -7.0920 -7.0915 -5.6734 -5.6704 -4.9005 -4.8751 -4.5161 -4.4706 -4.3832 -4.3125 -3.5615 -3.5237 -3.3779 -3.3512 -2.9883 -2.8737 -2.6508 -2.6168 -2.3501 -2.3135 -1.8672 -1.8557 -1.2353 -1.2080 -0.9511 -0.9419 -0.7338 -0.6458 -0.1308 -0.0446 0.3895 0.4255 0.5595 0.5838 0.6900 0.7465 1.1658 1.1929 1.3256 1.3466 1.6742 1.6940 5.4643 5.4873 6.1884 6.2014 7.0368 7.0555 8.3462 8.5679 8.8059 8.8962 9.0776 9.1179 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 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 = 0.4286-0.0379-0.0265 ( 6360 PWs) bands (ev): -17.7826 -17.7826 -15.8288 -15.8288 -14.9867 -14.9866 -14.0372 -14.0372 -12.1311 -12.1282 -11.9490 -11.9459 -9.3728 -9.3727 -7.8195 -7.8192 -7.1063 -7.1063 -5.6796 -5.6785 -4.8583 -4.8394 -4.4530 -4.4411 -4.3610 -4.3366 -3.6391 -3.6016 -3.4802 -3.4430 -2.9600 -2.9173 -2.6777 -2.6572 -2.2589 -2.1997 -1.7222 -1.7054 -1.3836 -1.3769 -1.1554 -1.1348 -1.0211 -1.0078 -0.6356 -0.6018 0.3409 0.3566 0.5800 0.5997 0.8546 0.8703 1.1895 1.1946 1.5126 1.5267 1.7038 1.7059 5.4093 5.4133 6.4093 6.4110 6.8755 6.8808 8.1021 8.1952 8.8172 8.8614 9.4648 9.6375 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 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 = 0.4286-0.0379 0.1163 ( 6377 PWs) bands (ev): -17.7775 -17.7775 -15.8470 -15.8470 -15.0062 -15.0062 -13.9889 -13.9889 -12.1929 -12.1908 -11.8773 -11.8750 -9.3986 -9.3984 -7.8419 -7.8415 -7.0908 -7.0902 -5.6678 -5.6666 -4.9200 -4.8910 -4.4631 -4.4157 -4.3711 -4.3275 -3.6641 -3.6257 -3.4940 -3.4495 -2.9504 -2.9076 -2.7021 -2.6663 -2.2546 -2.1882 -1.6545 -1.6389 -1.3703 -1.3648 -1.1883 -1.1656 -0.9320 -0.9113 -0.5727 -0.5384 0.2423 0.2534 0.6783 0.7171 0.8694 0.9099 1.1742 1.1862 1.4296 1.4419 1.6801 1.7067 5.2323 5.2430 6.3194 6.3220 6.9337 6.9496 8.3703 8.3949 8.9055 9.0061 9.4234 9.5640 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 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 = 0.4286-0.0379-0.3121 ( 6397 PWs) bands (ev): -17.7722 -17.7722 -15.8660 -15.8660 -15.0230 -15.0230 -13.9427 -13.9426 -12.1972 -12.1956 -11.8705 -11.8689 -9.4250 -9.4250 -7.8612 -7.8609 -7.0783 -7.0782 -5.6469 -5.6460 -4.9384 -4.9283 -4.4401 -4.4267 -4.3649 -4.3428 -3.6723 -3.6360 -3.4663 -3.4600 -2.9389 -2.9138 -2.6984 -2.6848 -2.2061 -2.1627 -1.6041 -1.5849 -1.4186 -1.4056 -1.2521 -1.2237 -0.8886 -0.8672 -0.4669 -0.4451 0.2163 0.2264 0.6763 0.6937 0.8626 0.8793 1.0871 1.0913 1.4211 1.4347 1.7502 1.7608 5.2177 5.2248 6.2241 6.2258 6.9924 6.9998 8.3850 8.4871 8.9729 9.0610 9.4127 9.4295 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 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 = 0.4286-0.0379-0.1693 ( 6383 PWs) bands (ev): -17.7774 -17.7774 -15.8477 -15.8476 -15.0058 -15.0057 -13.9889 -13.9888 -12.1389 -12.1367 -11.9385 -11.9364 -9.3991 -9.3989 -7.8411 -7.8407 -7.0908 -7.0902 -5.6605 -5.6598 -4.8916 -4.8690 -4.4497 -4.4126 -4.3785 -4.3434 -3.6456 -3.6123 -3.4693 -3.4461 -2.9467 -2.9207 -2.6849 -2.6734 -2.2045 -2.1711 -1.6760 -1.6560 -1.3784 -1.3673 -1.2025 -1.1679 -0.9801 -0.9697 -0.6603 -0.6252 0.2759 0.2920 0.6293 0.6492 0.8629 0.8849 1.2133 1.2202 1.4364 1.4752 1.6988 1.7411 5.3616 5.3835 6.2873 6.2895 6.9182 6.9484 8.1729 8.3686 8.8812 8.9511 9.4208 9.6473 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 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 = 0.4286 0.1036-0.0543 ( 6396 PWs) bands (ev): -17.7819 -17.7819 -15.8285 -15.8285 -14.9885 -14.9885 -14.0384 -14.0383 -12.1284 -12.1255 -11.9500 -11.9471 -9.3717 -9.3715 -7.8156 -7.8152 -7.1024 -7.1022 -5.6848 -5.6828 -4.8599 -4.8406 -4.5118 -4.4901 -4.3330 -4.3098 -3.7098 -3.6600 -3.4745 -3.4261 -2.9519 -2.8892 -2.6768 -2.6418 -2.2762 -2.2013 -1.7664 -1.7482 -1.3248 -1.3129 -1.1558 -1.1371 -0.8869 -0.8696 -0.5517 -0.4966 0.3573 0.3977 0.5512 0.5995 0.7641 0.8176 1.2092 1.2163 1.4253 1.4383 1.6333 1.6457 5.3093 5.3214 6.3643 6.3717 7.0168 7.0405 8.0550 8.2699 8.5910 8.8047 9.0976 9.1286 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 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 = 0.4286 0.1036 0.0885 ( 6389 PWs) bands (ev): -17.7770 -17.7770 -15.8463 -15.8462 -15.0081 -15.0081 -13.9903 -13.9901 -12.1907 -12.1886 -11.8778 -11.8755 -9.3986 -9.3983 -7.8374 -7.8368 -7.0933 -7.0927 -5.6737 -5.6695 -4.9182 -4.8865 -4.5172 -4.4657 -4.3425 -4.2971 -3.7110 -3.6413 -3.5167 -3.4430 -2.9336 -2.8820 -2.6856 -2.6390 -2.2513 -2.1700 -1.8228 -1.8049 -1.3518 -1.3410 -1.0152 -0.9735 -0.8348 -0.7846 -0.5339 -0.4859 0.2986 0.3296 0.6585 0.6946 0.7744 0.8042 1.1659 1.2059 1.3058 1.3235 1.6610 1.6839 5.1323 5.1503 6.2069 6.2178 7.1130 7.1358 8.3206 8.3906 8.7974 8.9572 9.2485 9.3446 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 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 = 0.4286 0.1036-0.3399 ( 6402 PWs) bands (ev): -17.7717 -17.7717 -15.8651 -15.8651 -15.0249 -15.0248 -13.9441 -13.9440 -12.1965 -12.1949 -11.8695 -11.8679 -9.4247 -9.4246 -7.8568 -7.8566 -7.0811 -7.0805 -5.6553 -5.6494 -4.9391 -4.9233 -4.4843 -4.4492 -4.3639 -4.3144 -3.7037 -3.6558 -3.4900 -3.4628 -2.9139 -2.8856 -2.6812 -2.6540 -2.1956 -2.1452 -1.8423 -1.8177 -1.4301 -1.4179 -1.0187 -0.9824 -0.6938 -0.6438 -0.4742 -0.4476 0.2619 0.2893 0.6820 0.6970 0.8143 0.8620 0.9957 1.0205 1.3124 1.3192 1.6913 1.6985 5.2353 5.2395 6.0569 6.0636 7.1649 7.1959 8.3093 8.4341 8.8598 9.0363 9.2820 9.3059 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 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 = 0.4286 0.1036-0.1971 ( 6397 PWs) bands (ev): -17.7767 -17.7767 -15.8472 -15.8472 -15.0076 -15.0076 -13.9901 -13.9901 -12.1388 -12.1367 -11.9370 -11.9350 -9.3976 -9.3975 -7.8372 -7.8370 -7.0867 -7.0863 -5.6679 -5.6652 -4.8917 -4.8740 -4.4872 -4.4601 -4.3590 -4.3231 -3.7009 -3.6665 -3.4644 -3.4473 -2.9283 -2.8883 -2.6752 -2.6586 -2.2198 -2.1751 -1.7833 -1.7606 -1.3898 -1.3788 -1.0762 -1.0529 -0.8076 -0.7853 -0.6106 -0.5598 0.3069 0.3292 0.6394 0.6622 0.8032 0.8596 1.1961 1.2061 1.3223 1.3484 1.6249 1.6499 5.3811 5.3967 6.1903 6.1957 7.0689 7.1019 8.0652 8.3774 8.6600 8.9480 9.0948 9.1630 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 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 = 0.4286-0.3210 0.0290 ( 6407 PWs) bands (ev): -17.7814 -17.7814 -15.8281 -15.8281 -14.9890 -14.9890 -14.0396 -14.0396 -12.1299 -12.1271 -11.9520 -11.9490 -9.3676 -9.3675 -7.8040 -7.8036 -7.0993 -7.0992 -5.6921 -5.6903 -4.8631 -4.8454 -4.5461 -4.5383 -4.3115 -4.2905 -3.7226 -3.7064 -3.4708 -3.4481 -2.9353 -2.8925 -2.6503 -2.6302 -2.3005 -2.2409 -1.8234 -1.8115 -1.2847 -1.2679 -1.1925 -1.1797 -0.7206 -0.6899 -0.2527 -0.2345 0.1945 0.2134 0.6384 0.6441 0.7117 0.7213 1.1410 1.1463 1.3904 1.4006 1.5711 1.5747 5.2641 5.2675 6.3025 6.3055 7.1874 7.1889 8.0469 8.1701 8.6178 8.7266 8.8411 8.8791 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 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 = 0.4286-0.3210 0.1718 ( 6398 PWs) bands (ev): -17.7764 -17.7764 -15.8459 -15.8459 -15.0084 -15.0084 -13.9919 -13.9919 -12.1936 -12.1915 -11.8772 -11.8749 -9.3958 -9.3957 -7.8261 -7.8253 -7.0909 -7.0906 -5.6797 -5.6772 -4.9111 -4.8914 -4.5494 -4.5140 -4.3229 -4.2905 -3.7278 -3.6898 -3.5035 -3.4707 -2.9162 -2.8720 -2.6539 -2.6256 -2.2821 -2.2276 -1.8915 -1.8828 -1.3432 -1.3286 -0.9324 -0.9177 -0.6713 -0.6502 -0.2498 -0.2344 0.2264 0.2488 0.5848 0.5938 0.7476 0.7770 1.1449 1.1558 1.2167 1.2369 1.5737 1.5875 5.1709 5.1819 6.1196 6.1290 7.2702 7.2741 8.2437 8.2842 8.8318 8.8424 9.0422 9.0582 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 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 = 0.4286-0.3210-0.2566 ( 6404 PWs) bands (ev): -17.7713 -17.7713 -15.8643 -15.8643 -15.0252 -15.0252 -13.9459 -13.9459 -12.1989 -12.1973 -11.8692 -11.8676 -9.4230 -9.4230 -7.8447 -7.8445 -7.0854 -7.0852 -5.6601 -5.6572 -4.9295 -4.9170 -4.5088 -4.4978 -4.3408 -4.3191 -3.7062 -3.6782 -3.5007 -3.4753 -2.9011 -2.8679 -2.6391 -2.6263 -2.2320 -2.1869 -1.9623 -1.9399 -1.4092 -1.3966 -0.9085 -0.8990 -0.5148 -0.4951 -0.2466 -0.2345 0.2491 0.2658 0.5885 0.5998 0.7132 0.7266 0.9884 1.0065 1.2181 1.2197 1.6402 1.6445 5.2178 5.2244 5.9433 5.9468 7.3525 7.3540 8.3106 8.4065 8.9056 8.9590 9.2073 9.2508 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 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 = 0.4286-0.3210-0.1138 ( 6415 PWs) bands (ev): -17.7763 -17.7763 -15.8464 -15.8464 -15.0081 -15.0081 -13.9915 -13.9915 -12.1397 -12.1376 -11.9393 -11.9373 -9.3947 -9.3945 -7.8249 -7.8246 -7.0904 -7.0902 -5.6750 -5.6731 -4.8853 -4.8711 -4.5320 -4.4921 -4.3495 -4.3006 -3.7086 -3.6840 -3.4889 -3.4434 -2.9195 -2.8760 -2.6472 -2.6279 -2.2501 -2.2015 -1.8951 -1.8738 -1.3344 -1.3258 -1.0929 -1.0842 -0.7147 -0.6795 -0.2586 -0.2387 0.2324 0.2575 0.6007 0.6114 0.7336 0.7596 1.1407 1.1510 1.2607 1.2709 1.6182 1.6355 5.2538 5.2749 6.1260 6.1395 7.2624 7.2676 8.0980 8.3554 8.6630 8.8617 9.0285 9.0851 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 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 = 0.4286-0.1794 0.0013 ( 6396 PWs) bands (ev): -17.7821 -17.7820 -15.8284 -15.8284 -14.9871 -14.9871 -14.0386 -14.0384 -12.1326 -12.1297 -11.9509 -11.9478 -9.3688 -9.3685 -7.8082 -7.8077 -7.1034 -7.1033 -5.6869 -5.6860 -4.8627 -4.8426 -4.5080 -4.4970 -4.3315 -4.2956 -3.6707 -3.6487 -3.4788 -3.4490 -2.9554 -2.8994 -2.6717 -2.6371 -2.2885 -2.2385 -1.7925 -1.7759 -1.3865 -1.3776 -1.1096 -1.0959 -0.7649 -0.6974 -0.6239 -0.6074 0.3799 0.3905 0.5761 0.6026 0.7419 0.8044 1.1708 1.1778 1.4409 1.4551 1.6331 1.6478 5.3529 5.3611 6.3242 6.3329 7.0047 7.0245 8.2413 8.2689 8.6195 8.6717 9.0725 9.1999 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 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 = 0.4286-0.1794 0.1441 ( 6398 PWs) bands (ev): -17.7769 -17.7769 -15.8467 -15.8467 -15.0065 -15.0065 -13.9906 -13.9905 -12.1958 -12.1937 -11.8768 -11.8744 -9.3958 -9.3957 -7.8308 -7.8301 -7.0883 -7.0881 -5.6752 -5.6730 -4.9135 -4.8964 -4.5067 -4.4770 -4.3376 -4.3083 -3.6899 -3.6663 -3.4945 -3.4704 -2.9352 -2.8847 -2.6797 -2.6577 -2.2843 -2.2372 -1.7788 -1.7708 -1.3635 -1.3536 -0.9971 -0.9569 -0.7198 -0.6738 -0.5959 -0.5681 0.2893 0.3040 0.6646 0.7068 0.7783 0.8394 1.1336 1.1460 1.3550 1.3647 1.5862 1.6034 5.2712 5.2777 6.1949 6.1987 7.0800 7.1071 8.3268 8.4298 8.7535 8.8756 9.1379 9.1811 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 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 = 0.4286-0.1794-0.2844 ( 6405 PWs) bands (ev): -17.7718 -17.7718 -15.8652 -15.8652 -15.0234 -15.0234 -13.9445 -13.9444 -12.1996 -12.1980 -11.8703 -11.8687 -9.4234 -9.4233 -7.8494 -7.8489 -7.0830 -7.0826 -5.6542 -5.6514 -4.9331 -4.9191 -4.4896 -4.4524 -4.3569 -4.3285 -3.6778 -3.6537 -3.5028 -3.4547 -2.9276 -2.8829 -2.6810 -2.6538 -2.2432 -2.1962 -1.8065 -1.7975 -1.4030 -1.3941 -0.9972 -0.9524 -0.7191 -0.6653 -0.4867 -0.4562 0.2965 0.3274 0.6446 0.6639 0.7538 0.7863 1.0016 1.0407 1.3530 1.3653 1.6843 1.6930 5.1926 5.2074 6.0733 6.0821 7.1774 7.2049 8.4086 8.4966 8.9666 9.0052 9.2402 9.3238 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 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 = 0.4286-0.1794-0.1416 ( 6378 PWs) bands (ev): -17.7770 -17.7769 -15.8468 -15.8468 -15.0063 -15.0062 -13.9903 -13.9902 -12.1398 -12.1376 -11.9408 -11.9388 -9.3962 -9.3958 -7.8291 -7.8283 -7.0945 -7.0940 -5.6681 -5.6671 -4.8839 -4.8679 -4.5062 -4.4548 -4.3604 -4.3065 -3.6622 -3.6220 -3.5083 -3.4324 -2.9441 -2.8912 -2.6807 -2.6329 -2.2383 -2.1898 -1.8240 -1.8056 -1.3579 -1.3488 -1.1141 -1.0975 -0.7746 -0.6978 -0.6363 -0.6051 0.3549 0.3935 0.5950 0.6619 0.6940 0.7667 1.1828 1.2073 1.3638 1.3884 1.6768 1.7094 5.2379 5.2663 6.1891 6.2044 7.1027 7.1245 8.2737 8.4646 8.7961 8.8382 9.2193 9.3837 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 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 2.7866 ev ! total energy = -280.16330098 Ry Harris-Foulkes estimate = -280.16330099 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.75163738 Ry hartree contribution = 86.67353592 Ry xc contribution = -89.04578837 Ry ewald contribution = -158.03941116 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file HgH4C2xN2Clx2.save init_run : 11.89s CPU 6.78s WALL ( 1 calls) electrons : 331.38s CPU 174.65s WALL ( 1 calls) Called by init_run: wfcinit : 9.64s CPU 5.02s WALL ( 1 calls) potinit : 0.38s CPU 0.37s WALL ( 1 calls) Called by electrons: c_bands : 278.82s CPU 146.22s WALL ( 11 calls) sum_band : 47.30s CPU 25.17s WALL ( 11 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 12 calls) v_h : 0.03s CPU 0.01s WALL ( 12 calls) v_xc : 0.22s CPU 0.12s WALL ( 12 calls) newd : 5.02s CPU 3.17s WALL ( 12 calls) mix_rho : 0.18s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.17s CPU 0.63s WALL ( 1334 calls) cegterg : 268.20s CPU 140.76s WALL ( 638 calls) Called by sum_band: sum_band:bec : 8.52s CPU 4.32s WALL ( 638 calls) addusdens : 3.22s CPU 2.22s WALL ( 11 calls) Called by *egterg: h_psi : 163.12s CPU 86.27s WALL ( 2528 calls) s_psi : 14.84s CPU 7.54s WALL ( 2528 calls) g_psi : 0.46s CPU 0.19s WALL ( 1832 calls) cdiaghg : 64.64s CPU 33.77s WALL ( 2470 calls) cegterg:over : 13.37s CPU 6.80s WALL ( 1832 calls) cegterg:upda : 9.02s CPU 4.66s WALL ( 1832 calls) cegterg:last : 3.14s CPU 1.73s WALL ( 638 calls) cdiaghg:chol : 3.56s CPU 1.88s WALL ( 2470 calls) cdiaghg:inve : 2.23s CPU 1.17s WALL ( 2470 calls) cdiaghg:para : 4.03s CPU 2.17s WALL ( 4940 calls) Called by h_psi: h_psi:vloc : 130.84s CPU 69.72s WALL ( 2528 calls) h_psi:vnl : 31.81s CPU 16.29s WALL ( 2528 calls) add_vuspsi : 18.14s CPU 9.21s WALL ( 2528 calls) General routines calbec : 18.48s CPU 9.51s WALL ( 3166 calls) fft : 0.69s CPU 0.40s WALL ( 356 calls) ffts : 0.03s CPU 0.03s WALL ( 92 calls) fftw : 144.76s CPU 76.95s WALL ( 595632 calls) interpolate : 0.16s CPU 0.09s WALL ( 92 calls) Parallel routines fft_scatter : 74.80s CPU 39.60s WALL ( 596080 calls) PWSCF : 5m50.58s CPU 3m12.49s WALL This run was terminated on: 22:28:50 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=