Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:28:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 34 10 2430 1049 176 Max 61 35 11 2434 1072 180 Sum 4333 2487 755 175063 76033 12797 bravais-lattice index = 14 lattice parameter (alat) = 13.2976 a.u. unit-cell volume = 1802.9197 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 13.297576 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.388802 celldm(5)= -0.340757 celldm(6)= -0.270441 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.270441 0.962737 0.000000 ) a(3) = ( -0.340757 -0.499572 0.796437 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.280908 0.604054 ) b(2) = ( 0.000000 1.038706 0.651538 ) b(3) = ( 0.000000 0.000000 1.255592 ) PseudoPot. # 1 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. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Cl 7.00 35.45300 Cl( 1.00) Zn 12.00 65.40900 Zn( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 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 0.3138980), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6277960), wk = 0.0156250 k( 4) = ( 0.0000000 0.2596764 0.1628844), wk = 0.0312500 k( 5) = ( 0.0000000 0.2596764 0.4767824), wk = 0.0312500 k( 6) = ( 0.0000000 0.2596764 -0.4649116), wk = 0.0312500 k( 7) = ( 0.0000000 0.2596764 -0.1510136), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5193528 -0.3257689), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5193528 -0.0118708), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5193528 -0.9535649), wk = 0.0156250 k( 11) = ( 0.2500000 0.0702271 0.1510136), wk = 0.0312500 k( 12) = ( 0.2500000 0.0702271 0.4649116), wk = 0.0312500 k( 13) = ( 0.2500000 0.0702271 -0.4767824), wk = 0.0312500 k( 14) = ( 0.2500000 0.0702271 -0.1628844), wk = 0.0312500 k( 15) = ( 0.2500000 0.3299035 0.3138980), wk = 0.0312500 k( 16) = ( 0.2500000 0.3299035 0.6277960), wk = 0.0312500 k( 17) = ( 0.2500000 0.3299035 -0.3138980), wk = 0.0312500 k( 18) = ( 0.2500000 0.3299035 -0.0000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4491258 -0.1747553), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4491258 0.1391428), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4491258 -0.8025513), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4491258 -0.4886533), wk = 0.0312500 k( 23) = ( 0.2500000 -0.1894493 -0.0118708), wk = 0.0312500 k( 24) = ( 0.2500000 -0.1894493 0.3020272), wk = 0.0312500 k( 25) = ( 0.2500000 -0.1894493 -0.6396669), wk = 0.0312500 k( 26) = ( 0.2500000 -0.1894493 -0.3257689), wk = 0.0312500 k( 27) = ( -0.5000000 -0.1404542 -0.3020272), wk = 0.0156250 k( 28) = ( -0.5000000 -0.1404542 0.0118708), wk = 0.0312500 k( 29) = ( -0.5000000 -0.1404542 -0.9298232), wk = 0.0156250 k( 30) = ( -0.5000000 0.1192222 -0.1391428), wk = 0.0312500 k( 31) = ( -0.5000000 0.1192222 0.1747553), wk = 0.0312500 k( 32) = ( -0.5000000 0.1192222 -0.7669388), wk = 0.0312500 k( 33) = ( -0.5000000 0.1192222 -0.4530408), wk = 0.0312500 k( 34) = ( -0.5000000 -0.6598070 -0.6277960), wk = 0.0156250 k( 35) = ( -0.5000000 -0.6598070 -0.3138980), wk = 0.0312500 k( 36) = ( -0.5000000 -0.6598070 -1.2555921), wk = 0.0156250 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 = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 175063 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 76033 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 278, 86) NL pseudopotentials 0.55 Mb ( 139, 260) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2432) G-vector shells 0.02 Mb ( 2229) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 278, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.68 Mb ( 260, 2, 86) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.99311, renormalised to 72.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 68.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.6 secs total energy = -515.19220260 Ry Harris-Foulkes estimate = -515.36090295 Ry estimated scf accuracy < 0.31664423 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 2.9 total cpu time spent up to now is 41.2 secs total energy = -514.32328110 Ry Harris-Foulkes estimate = -516.08545493 Ry estimated scf accuracy < 14.88998710 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 3.0 total cpu time spent up to now is 53.9 secs total energy = -515.30808709 Ry Harris-Foulkes estimate = -515.34345272 Ry estimated scf accuracy < 0.22230147 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 62.9 secs total energy = -515.31159311 Ry Harris-Foulkes estimate = -515.31832436 Ry estimated scf accuracy < 0.07255424 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 72.0 secs total energy = -515.30898691 Ry Harris-Foulkes estimate = -515.31670891 Ry estimated scf accuracy < 0.34047882 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 81.1 secs total energy = -515.31112144 Ry Harris-Foulkes estimate = -515.31376524 Ry estimated scf accuracy < 0.04725693 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-05, avg # of iterations = 1.0 total cpu time spent up to now is 90.2 secs total energy = -515.31044661 Ry Harris-Foulkes estimate = -515.31191616 Ry estimated scf accuracy < 0.01074058 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 99.3 secs total energy = -515.31074177 Ry Harris-Foulkes estimate = -515.31098745 Ry estimated scf accuracy < 0.00145925 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 3.0 total cpu time spent up to now is 109.9 secs total energy = -515.31087141 Ry Harris-Foulkes estimate = -515.31088157 Ry estimated scf accuracy < 0.00002190 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-08, avg # of iterations = 4.0 total cpu time spent up to now is 124.6 secs total energy = -515.31086946 Ry Harris-Foulkes estimate = -515.31090110 Ry estimated scf accuracy < 0.00015457 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 135.1 secs total energy = -515.31088484 Ry Harris-Foulkes estimate = -515.31088852 Ry estimated scf accuracy < 0.00001595 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 1.0 total cpu time spent up to now is 144.2 secs total energy = -515.31088649 Ry Harris-Foulkes estimate = -515.31088675 Ry estimated scf accuracy < 0.00000124 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 2.9 total cpu time spent up to now is 155.6 secs total energy = -515.31088668 Ry Harris-Foulkes estimate = -515.31088674 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-10, avg # of iterations = 1.2 total cpu time spent up to now is 164.8 secs total energy = -515.31088670 Ry Harris-Foulkes estimate = -515.31088671 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-11, avg # of iterations = 2.9 total cpu time spent up to now is 176.2 secs total energy = -515.31088671 Ry Harris-Foulkes estimate = -515.31088671 Ry estimated scf accuracy < 0.00000011 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-11, avg # of iterations = 1.0 total cpu time spent up to now is 185.2 secs total energy = -515.31088671 Ry Harris-Foulkes estimate = -515.31088671 Ry estimated scf accuracy < 0.00000012 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-11, avg # of iterations = 1.0 total cpu time spent up to now is 194.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9559 PWs) bands (ev): -14.3032 -14.3032 -14.0650 -14.0650 -14.0110 -14.0110 -13.9692 -13.9692 -12.8663 -12.8663 -12.8184 -12.8184 -12.7065 -12.7065 -12.6910 -12.6910 -6.4973 -6.4973 -6.4844 -6.4844 -6.4836 -6.4836 -6.4787 -6.4787 -6.1760 -6.1760 -6.1708 -6.1708 -6.1434 -6.1434 -6.1424 -6.1424 -6.1157 -6.1157 -6.1108 -6.1108 -4.3244 -4.3244 -4.1089 -4.1089 -3.1042 -3.1042 -2.8565 -2.8565 -2.8069 -2.8069 -2.3814 -2.3814 -2.3403 -2.3403 -2.0246 -2.0246 -1.8076 -1.8076 -1.5518 -1.5518 -1.4812 -1.4812 -1.3847 -1.3847 -1.1996 -1.1996 -0.9802 -0.9802 -0.9049 -0.9049 -0.6789 -0.6789 -0.5861 -0.5861 -0.5458 -0.5458 -0.5132 -0.5132 -0.4877 -0.4877 -0.4330 -0.4330 -0.4202 -0.4202 -0.3420 -0.3420 -0.3122 -0.3122 4.4254 4.4254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4651 0.4651 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3139 ( 9509 PWs) bands (ev): -14.2573 -14.2573 -14.0851 -14.0851 -14.0109 -14.0109 -13.9829 -13.9829 -12.8720 -12.8720 -12.8413 -12.8413 -12.7020 -12.7020 -12.6967 -12.6967 -6.5025 -6.5025 -6.4940 -6.4940 -6.4856 -6.4856 -6.4754 -6.4754 -6.1833 -6.1833 -6.1679 -6.1679 -6.1557 -6.1557 -6.1448 -6.1448 -6.1174 -6.1174 -6.1103 -6.1103 -4.1801 -4.1801 -4.0077 -4.0077 -2.9847 -2.9847 -2.7536 -2.7536 -2.6263 -2.6263 -2.3662 -2.3662 -2.2093 -2.2093 -1.9456 -1.9456 -1.8467 -1.8467 -1.7483 -1.7483 -1.5999 -1.5999 -1.3958 -1.3958 -1.3732 -1.3732 -1.1223 -1.1223 -0.9057 -0.9057 -0.7813 -0.7813 -0.6696 -0.6696 -0.6149 -0.6149 -0.6058 -0.6058 -0.5813 -0.5813 -0.5091 -0.5091 -0.4900 -0.4900 -0.4029 -0.4029 -0.3642 -0.3642 4.8661 4.8661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.3058 0.3058 0.0079 0.0079 0.0040 0.0040 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6278 ( 9482 PWs) bands (ev): -14.1579 -14.1579 -14.1579 -14.1579 -14.0042 -14.0042 -14.0042 -14.0042 -12.8706 -12.8706 -12.8706 -12.8706 -12.7002 -12.7002 -12.7002 -12.7002 -6.5047 -6.5047 -6.5047 -6.5047 -6.4807 -6.4807 -6.4807 -6.4807 -6.1798 -6.1798 -6.1798 -6.1798 -6.1547 -6.1547 -6.1547 -6.1547 -6.1145 -6.1145 -6.1145 -6.1145 -3.9590 -3.9590 -3.9590 -3.9590 -2.7470 -2.7470 -2.7470 -2.7470 -2.3470 -2.3470 -2.3470 -2.3470 -1.9944 -1.9944 -1.9944 -1.9944 -1.8270 -1.8270 -1.8270 -1.8270 -1.7051 -1.7051 -1.7051 -1.7051 -1.4039 -1.4039 -1.4039 -1.4039 -0.9814 -0.9814 -0.9814 -0.9814 -0.7519 -0.7519 -0.7519 -0.7519 -0.6203 -0.6203 -0.6203 -0.6203 -0.5280 -0.5280 -0.5280 -0.5280 -0.4176 -0.4176 -0.4176 -0.4176 5.5361 5.5361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.9947 0.9947 0.0116 0.0116 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2597 0.1629 ( 9503 PWs) bands (ev): -14.2616 -14.2616 -14.0911 -14.0911 -14.0078 -14.0078 -13.9744 -13.9744 -12.8735 -12.8735 -12.8410 -12.8410 -12.7098 -12.7098 -12.6883 -12.6883 -6.5011 -6.5011 -6.4943 -6.4943 -6.4838 -6.4838 -6.4768 -6.4768 -6.1803 -6.1803 -6.1701 -6.1701 -6.1569 -6.1569 -6.1440 -6.1440 -6.1167 -6.1167 -6.1103 -6.1103 -4.1965 -4.1965 -4.0420 -4.0420 -2.9522 -2.9522 -2.7502 -2.7502 -2.6032 -2.6032 -2.3579 -2.3579 -2.1993 -2.1993 -2.0769 -2.0769 -1.8448 -1.8448 -1.6196 -1.6196 -1.5418 -1.5418 -1.5144 -1.5144 -1.3393 -1.3393 -1.0960 -1.0960 -0.9542 -0.9542 -0.7315 -0.7315 -0.6353 -0.6353 -0.6085 -0.6085 -0.6017 -0.6017 -0.5734 -0.5734 -0.5555 -0.5555 -0.4648 -0.4648 -0.4534 -0.4534 -0.3381 -0.3381 4.8211 4.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9765 0.9765 0.0343 0.0343 0.0049 0.0049 0.0030 0.0030 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2597 0.4768 ( 9508 PWs) bands (ev): -14.1888 -14.1888 -14.1318 -14.1318 -14.0155 -14.0155 -13.9865 -13.9865 -12.8754 -12.8754 -12.8677 -12.8677 -12.7092 -12.7092 -12.6901 -12.6901 -6.5132 -6.5132 -6.4938 -6.4938 -6.4865 -6.4865 -6.4763 -6.4763 -6.1892 -6.1892 -6.1704 -6.1704 -6.1606 -6.1606 -6.1477 -6.1477 -6.1157 -6.1157 -6.1129 -6.1129 -4.0219 -4.0219 -3.9470 -3.9470 -2.8039 -2.8039 -2.5761 -2.5761 -2.4399 -2.4399 -2.2471 -2.2471 -2.1138 -2.1138 -2.0379 -2.0379 -1.8516 -1.8516 -1.8050 -1.8050 -1.7229 -1.7229 -1.6799 -1.6799 -1.4291 -1.4291 -1.2719 -1.2719 -1.0352 -1.0352 -0.8332 -0.8332 -0.7133 -0.7133 -0.6981 -0.6981 -0.6771 -0.6771 -0.6211 -0.6211 -0.6075 -0.6075 -0.5130 -0.5130 -0.4804 -0.4804 -0.4100 -0.4100 5.3594 5.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9162 0.9162 0.7810 0.7810 0.4331 0.4331 0.0123 0.0123 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2597-0.4649 ( 9487 PWs) bands (ev): -14.1985 -14.1985 -14.1067 -14.1067 -14.0442 -14.0442 -13.9744 -13.9744 -12.8810 -12.8810 -12.8595 -12.8595 -12.7076 -12.7076 -12.6926 -12.6926 -6.5140 -6.5140 -6.4961 -6.4961 -6.4848 -6.4848 -6.4762 -6.4762 -6.1900 -6.1900 -6.1724 -6.1724 -6.1554 -6.1554 -6.1505 -6.1505 -6.1160 -6.1160 -6.1120 -6.1120 -3.9991 -3.9991 -3.9234 -3.9234 -2.7385 -2.7385 -2.6949 -2.6949 -2.4884 -2.4884 -2.3419 -2.3419 -2.1247 -2.1247 -2.0385 -2.0385 -1.9726 -1.9726 -1.7930 -1.7930 -1.6997 -1.6997 -1.5512 -1.5512 -1.3208 -1.3208 -1.1909 -1.1909 -0.9827 -0.9827 -0.9117 -0.9117 -0.8027 -0.8027 -0.7263 -0.7263 -0.6826 -0.6826 -0.5811 -0.5811 -0.5733 -0.5733 -0.4870 -0.4870 -0.4729 -0.4729 -0.4182 -0.4182 5.4098 5.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9659 0.9659 0.5342 0.5342 0.0007 0.0007 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2597-0.1510 ( 9513 PWs) bands (ev): -14.2636 -14.2636 -14.0750 -14.0750 -14.0323 -14.0323 -13.9650 -13.9650 -12.8770 -12.8770 -12.8349 -12.8349 -12.7066 -12.7066 -12.6926 -12.6926 -6.5023 -6.5023 -6.4943 -6.4943 -6.4860 -6.4860 -6.4746 -6.4746 -6.1831 -6.1831 -6.1693 -6.1693 -6.1550 -6.1550 -6.1436 -6.1436 -6.1164 -6.1164 -6.1108 -6.1108 -4.1789 -4.1789 -4.0208 -4.0208 -2.9246 -2.9246 -2.7664 -2.7664 -2.7027 -2.7027 -2.3759 -2.3759 -2.3021 -2.3021 -2.0399 -2.0399 -1.7579 -1.7579 -1.7313 -1.7313 -1.6306 -1.6306 -1.3586 -1.3586 -1.2368 -1.2368 -1.0369 -1.0369 -0.9682 -0.9682 -0.7837 -0.7837 -0.6713 -0.6713 -0.6380 -0.6380 -0.5963 -0.5963 -0.5938 -0.5938 -0.5236 -0.5236 -0.4376 -0.4376 -0.3878 -0.3878 -0.3659 -0.3659 4.8527 4.8527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.3330 0.3330 0.0413 0.0413 0.0020 0.0020 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5194-0.3258 ( 9534 PWs) bands (ev): -14.1773 -14.1773 -14.1597 -14.1597 -14.0031 -14.0031 -13.9811 -13.9811 -12.8783 -12.8783 -12.8655 -12.8655 -12.7130 -12.7130 -12.6864 -12.6864 -6.5067 -6.5067 -6.5015 -6.5015 -6.4804 -6.4804 -6.4799 -6.4799 -6.1792 -6.1792 -6.1781 -6.1781 -6.1644 -6.1644 -6.1477 -6.1477 -6.1136 -6.1136 -6.1129 -6.1129 -4.0252 -4.0252 -4.0028 -4.0028 -2.6835 -2.6835 -2.6141 -2.6141 -2.4869 -2.4869 -2.2230 -2.2230 -2.1911 -2.1911 -2.0011 -2.0011 -1.7887 -1.7887 -1.7782 -1.7782 -1.6921 -1.6921 -1.6499 -1.6499 -1.5194 -1.5194 -1.2475 -1.2475 -1.1234 -1.1234 -0.7894 -0.7894 -0.7369 -0.7369 -0.7126 -0.7126 -0.6981 -0.6981 -0.6221 -0.6221 -0.5769 -0.5769 -0.5455 -0.5455 -0.4349 -0.4349 -0.3573 -0.3573 5.3424 5.3426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9841 0.9841 0.9121 0.9121 0.7814 0.7814 0.0133 0.0133 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5194-0.0119 ( 9509 PWs) bands (ev): -14.2056 -14.2056 -14.1111 -14.1111 -14.0373 -14.0373 -13.9683 -13.9683 -12.8833 -12.8833 -12.8584 -12.8584 -12.7130 -12.7130 -12.6868 -12.6868 -6.5133 -6.5133 -6.4938 -6.4938 -6.4867 -6.4867 -6.4759 -6.4759 -6.1889 -6.1889 -6.1707 -6.1707 -6.1608 -6.1608 -6.1472 -6.1472 -6.1162 -6.1162 -6.1115 -6.1115 -4.0185 -4.0185 -3.9622 -3.9622 -2.6862 -2.6862 -2.6046 -2.6046 -2.4973 -2.4973 -2.4365 -2.4365 -2.1377 -2.1377 -2.1087 -2.1087 -1.8604 -1.8604 -1.7857 -1.7857 -1.7194 -1.7194 -1.5435 -1.5435 -1.3551 -1.3551 -1.1320 -1.1320 -1.0494 -1.0494 -0.8655 -0.8655 -0.7508 -0.7508 -0.7242 -0.7242 -0.6674 -0.6674 -0.6158 -0.6158 -0.5714 -0.5714 -0.5299 -0.5299 -0.4561 -0.4561 -0.4056 -0.4056 5.3362 5.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.9605 0.9605 0.2729 0.2729 0.0084 0.0084 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5194-0.9536 ( 9474 PWs) bands (ev): -14.2093 -14.2093 -14.0845 -14.0845 -14.0672 -14.0672 -13.9625 -13.9625 -12.8838 -12.8838 -12.8551 -12.8551 -12.7066 -12.7066 -12.6942 -12.6942 -6.5149 -6.5149 -6.4963 -6.4963 -6.4864 -6.4864 -6.4732 -6.4732 -6.1892 -6.1892 -6.1767 -6.1767 -6.1541 -6.1541 -6.1472 -6.1472 -6.1143 -6.1143 -6.1131 -6.1131 -4.0045 -4.0045 -3.9342 -3.9342 -2.6465 -2.6465 -2.5751 -2.5751 -2.5705 -2.5705 -2.5451 -2.5451 -2.2502 -2.2502 -2.1477 -2.1477 -1.8970 -1.8970 -1.7232 -1.7232 -1.6238 -1.6238 -1.4393 -1.4393 -1.3171 -1.3171 -1.0714 -1.0714 -1.0156 -1.0156 -0.9837 -0.9837 -0.8639 -0.8639 -0.7990 -0.7990 -0.6520 -0.6520 -0.6153 -0.6153 -0.4988 -0.4988 -0.4745 -0.4745 -0.4115 -0.4115 -0.3988 -0.3988 5.4202 5.4202 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 0.9998 0.9998 0.1077 0.1077 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0702 0.1510 ( 9513 PWs) bands (ev): -14.2636 -14.2636 -14.0750 -14.0750 -14.0323 -14.0323 -13.9650 -13.9650 -12.8770 -12.8770 -12.8349 -12.8349 -12.7066 -12.7066 -12.6926 -12.6926 -6.5023 -6.5023 -6.4943 -6.4943 -6.4860 -6.4860 -6.4746 -6.4746 -6.1831 -6.1831 -6.1693 -6.1693 -6.1550 -6.1550 -6.1436 -6.1436 -6.1164 -6.1164 -6.1108 -6.1108 -4.1789 -4.1789 -4.0208 -4.0208 -2.9246 -2.9246 -2.7664 -2.7664 -2.7027 -2.7027 -2.3759 -2.3759 -2.3021 -2.3021 -2.0399 -2.0399 -1.7579 -1.7579 -1.7313 -1.7313 -1.6306 -1.6306 -1.3586 -1.3586 -1.2368 -1.2368 -1.0369 -1.0369 -0.9682 -0.9682 -0.7837 -0.7837 -0.6713 -0.6713 -0.6380 -0.6380 -0.5963 -0.5963 -0.5938 -0.5938 -0.5236 -0.5236 -0.4376 -0.4376 -0.3878 -0.3878 -0.3659 -0.3659 4.8527 4.8527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.3330 0.3330 0.0413 0.0413 0.0020 0.0020 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0702 0.4649 ( 9487 PWs) bands (ev): -14.1985 -14.1985 -14.1067 -14.1067 -14.0442 -14.0442 -13.9744 -13.9744 -12.8810 -12.8810 -12.8595 -12.8595 -12.7076 -12.7076 -12.6926 -12.6926 -6.5140 -6.5140 -6.4961 -6.4961 -6.4848 -6.4848 -6.4762 -6.4762 -6.1900 -6.1900 -6.1724 -6.1724 -6.1554 -6.1554 -6.1505 -6.1505 -6.1160 -6.1160 -6.1120 -6.1120 -3.9991 -3.9991 -3.9234 -3.9234 -2.7385 -2.7385 -2.6949 -2.6949 -2.4884 -2.4884 -2.3419 -2.3419 -2.1247 -2.1247 -2.0385 -2.0385 -1.9726 -1.9726 -1.7930 -1.7930 -1.6997 -1.6997 -1.5512 -1.5512 -1.3208 -1.3208 -1.1909 -1.1909 -0.9827 -0.9827 -0.9117 -0.9117 -0.8027 -0.8027 -0.7263 -0.7263 -0.6826 -0.6826 -0.5811 -0.5811 -0.5733 -0.5733 -0.4870 -0.4870 -0.4729 -0.4729 -0.4182 -0.4182 5.4098 5.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9659 0.9659 0.5342 0.5342 0.0007 0.0007 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0702-0.4768 ( 9508 PWs) bands (ev): -14.1888 -14.1888 -14.1318 -14.1318 -14.0155 -14.0155 -13.9865 -13.9865 -12.8754 -12.8754 -12.8677 -12.8677 -12.7092 -12.7092 -12.6901 -12.6901 -6.5132 -6.5132 -6.4938 -6.4938 -6.4865 -6.4865 -6.4763 -6.4763 -6.1892 -6.1892 -6.1704 -6.1704 -6.1606 -6.1606 -6.1477 -6.1477 -6.1157 -6.1157 -6.1129 -6.1129 -4.0219 -4.0219 -3.9470 -3.9470 -2.8039 -2.8039 -2.5761 -2.5761 -2.4399 -2.4399 -2.2471 -2.2471 -2.1138 -2.1138 -2.0379 -2.0379 -1.8516 -1.8516 -1.8050 -1.8050 -1.7229 -1.7229 -1.6799 -1.6799 -1.4291 -1.4291 -1.2719 -1.2719 -1.0352 -1.0352 -0.8332 -0.8332 -0.7133 -0.7133 -0.6981 -0.6981 -0.6771 -0.6771 -0.6211 -0.6211 -0.6075 -0.6075 -0.5130 -0.5130 -0.4804 -0.4804 -0.4100 -0.4100 5.3594 5.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9162 0.9162 0.7810 0.7810 0.4331 0.4331 0.0123 0.0123 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0702-0.1629 ( 9503 PWs) bands (ev): -14.2616 -14.2616 -14.0911 -14.0911 -14.0078 -14.0078 -13.9744 -13.9744 -12.8735 -12.8735 -12.8410 -12.8410 -12.7098 -12.7098 -12.6883 -12.6883 -6.5011 -6.5011 -6.4943 -6.4943 -6.4838 -6.4838 -6.4768 -6.4768 -6.1803 -6.1803 -6.1701 -6.1701 -6.1569 -6.1569 -6.1440 -6.1440 -6.1167 -6.1167 -6.1103 -6.1103 -4.1965 -4.1965 -4.0420 -4.0420 -2.9522 -2.9522 -2.7502 -2.7502 -2.6032 -2.6032 -2.3579 -2.3579 -2.1993 -2.1993 -2.0769 -2.0769 -1.8448 -1.8448 -1.6196 -1.6196 -1.5418 -1.5418 -1.5144 -1.5144 -1.3393 -1.3393 -1.0960 -1.0960 -0.9542 -0.9542 -0.7315 -0.7315 -0.6353 -0.6353 -0.6085 -0.6085 -0.6017 -0.6017 -0.5734 -0.5734 -0.5555 -0.5555 -0.4648 -0.4648 -0.4534 -0.4534 -0.3381 -0.3381 4.8211 4.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9765 0.9765 0.0343 0.0343 0.0049 0.0049 0.0030 0.0030 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3299 0.3139 ( 9509 PWs) bands (ev): -14.2056 -14.2056 -14.1111 -14.1111 -14.0373 -14.0373 -13.9683 -13.9683 -12.8833 -12.8833 -12.8584 -12.8584 -12.7130 -12.7130 -12.6868 -12.6868 -6.5133 -6.5133 -6.4938 -6.4938 -6.4867 -6.4867 -6.4759 -6.4759 -6.1889 -6.1889 -6.1707 -6.1707 -6.1608 -6.1608 -6.1472 -6.1472 -6.1162 -6.1162 -6.1115 -6.1115 -4.0185 -4.0185 -3.9622 -3.9622 -2.6862 -2.6862 -2.6046 -2.6046 -2.4973 -2.4973 -2.4365 -2.4365 -2.1377 -2.1377 -2.1087 -2.1087 -1.8604 -1.8604 -1.7857 -1.7857 -1.7194 -1.7194 -1.5435 -1.5435 -1.3551 -1.3551 -1.1320 -1.1320 -1.0494 -1.0494 -0.8655 -0.8655 -0.7508 -0.7508 -0.7242 -0.7242 -0.6674 -0.6674 -0.6158 -0.6158 -0.5714 -0.5714 -0.5299 -0.5299 -0.4561 -0.4561 -0.4056 -0.4056 5.3362 5.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.9605 0.9605 0.2729 0.2729 0.0084 0.0084 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3299 0.6278 ( 9508 PWs) bands (ev): -14.1479 -14.1479 -14.1479 -14.1479 -14.0157 -14.0157 -14.0156 -14.0156 -12.8700 -12.8700 -12.8700 -12.8700 -12.6995 -12.6995 -12.6994 -12.6994 -6.5177 -6.5177 -6.4960 -6.4960 -6.4797 -6.4797 -6.4787 -6.4787 -6.1935 -6.1935 -6.1705 -6.1705 -6.1537 -6.1537 -6.1492 -6.1492 -6.1152 -6.1152 -6.1144 -6.1144 -3.9485 -3.9485 -3.9446 -3.9446 -2.6396 -2.6396 -2.6393 -2.6393 -2.3044 -2.3044 -2.2762 -2.2762 -2.1898 -2.1898 -2.1699 -2.1699 -1.9505 -1.9505 -1.9496 -1.9496 -1.7891 -1.7891 -1.7831 -1.7831 -1.2426 -1.2426 -1.2388 -1.2388 -0.9208 -0.9208 -0.9061 -0.9061 -0.6704 -0.6704 -0.6580 -0.6580 -0.6386 -0.6386 -0.6368 -0.6368 -0.5423 -0.5423 -0.5340 -0.5340 -0.5206 -0.5206 -0.5082 -0.5082 5.6247 5.6267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3185 0.3185 0.1584 0.1584 0.0431 0.0431 0.0380 0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3299-0.3139 ( 9509 PWs) bands (ev): -14.2056 -14.2056 -14.1111 -14.1111 -14.0373 -14.0373 -13.9683 -13.9683 -12.8833 -12.8833 -12.8584 -12.8584 -12.7130 -12.7130 -12.6868 -12.6868 -6.5133 -6.5133 -6.4938 -6.4938 -6.4867 -6.4867 -6.4759 -6.4759 -6.1889 -6.1889 -6.1707 -6.1707 -6.1608 -6.1608 -6.1472 -6.1472 -6.1162 -6.1162 -6.1115 -6.1115 -4.0185 -4.0185 -3.9622 -3.9622 -2.6862 -2.6862 -2.6046 -2.6046 -2.4973 -2.4973 -2.4365 -2.4365 -2.1377 -2.1377 -2.1087 -2.1087 -1.8604 -1.8604 -1.7857 -1.7857 -1.7194 -1.7194 -1.5435 -1.5435 -1.3551 -1.3551 -1.1320 -1.1320 -1.0494 -1.0494 -0.8655 -0.8655 -0.7508 -0.7508 -0.7242 -0.7242 -0.6674 -0.6674 -0.6158 -0.6158 -0.5713 -0.5713 -0.5299 -0.5299 -0.4561 -0.4561 -0.4056 -0.4056 5.3361 5.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.9605 0.9605 0.2728 0.2728 0.0084 0.0084 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3299-0.0000 ( 9497 PWs) bands (ev): -14.2368 -14.2368 -14.0972 -14.0972 -14.0367 -14.0367 -13.9466 -13.9466 -12.8919 -12.8919 -12.8518 -12.8518 -12.7227 -12.7227 -12.6778 -12.6778 -6.5048 -6.5048 -6.4986 -6.4986 -6.4869 -6.4869 -6.4771 -6.4771 -6.1824 -6.1824 -6.1713 -6.1713 -6.1668 -6.1668 -6.1470 -6.1470 -6.1182 -6.1182 -6.1088 -6.1088 -4.0666 -4.0666 -3.9903 -3.9903 -2.7288 -2.7288 -2.6521 -2.6521 -2.5834 -2.5834 -2.4087 -2.4087 -2.2232 -2.2232 -2.1050 -2.1050 -1.7124 -1.7124 -1.6851 -1.6851 -1.6499 -1.6499 -1.5202 -1.5202 -1.2234 -1.2234 -1.0948 -1.0948 -1.0816 -1.0816 -0.8143 -0.8143 -0.7409 -0.7409 -0.7147 -0.7147 -0.6793 -0.6793 -0.6025 -0.6025 -0.5745 -0.5745 -0.5468 -0.5468 -0.5419 -0.5419 -0.4306 -0.4306 5.1218 5.1218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9881 0.9881 0.9236 0.9236 0.4738 0.4738 0.0032 0.0032 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4491-0.1748 ( 9508 PWs) bands (ev): -14.1888 -14.1888 -14.1318 -14.1318 -14.0155 -14.0155 -13.9865 -13.9865 -12.8754 -12.8754 -12.8677 -12.8677 -12.7092 -12.7092 -12.6901 -12.6901 -6.5132 -6.5132 -6.4938 -6.4938 -6.4865 -6.4865 -6.4763 -6.4763 -6.1892 -6.1892 -6.1704 -6.1704 -6.1606 -6.1606 -6.1477 -6.1477 -6.1157 -6.1157 -6.1129 -6.1129 -4.0219 -4.0219 -3.9470 -3.9470 -2.8039 -2.8039 -2.5761 -2.5761 -2.4399 -2.4399 -2.2471 -2.2471 -2.1138 -2.1138 -2.0379 -2.0379 -1.8516 -1.8516 -1.8050 -1.8050 -1.7229 -1.7229 -1.6799 -1.6799 -1.4291 -1.4291 -1.2719 -1.2719 -1.0352 -1.0352 -0.8332 -0.8332 -0.7133 -0.7133 -0.6981 -0.6981 -0.6771 -0.6771 -0.6211 -0.6211 -0.6075 -0.6075 -0.5130 -0.5130 -0.4804 -0.4804 -0.4100 -0.4100 5.3594 5.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9162 0.9162 0.7810 0.7810 0.4331 0.4331 0.0123 0.0123 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4491 0.1391 ( 9487 PWs) bands (ev): -14.1985 -14.1985 -14.1067 -14.1067 -14.0442 -14.0442 -13.9744 -13.9744 -12.8810 -12.8810 -12.8595 -12.8595 -12.7076 -12.7076 -12.6926 -12.6926 -6.5140 -6.5140 -6.4961 -6.4961 -6.4848 -6.4848 -6.4762 -6.4762 -6.1900 -6.1900 -6.1724 -6.1724 -6.1554 -6.1554 -6.1505 -6.1505 -6.1160 -6.1160 -6.1120 -6.1120 -3.9991 -3.9991 -3.9234 -3.9234 -2.7385 -2.7385 -2.6949 -2.6949 -2.4884 -2.4884 -2.3419 -2.3419 -2.1247 -2.1247 -2.0385 -2.0385 -1.9726 -1.9726 -1.7930 -1.7930 -1.6997 -1.6997 -1.5512 -1.5512 -1.3208 -1.3208 -1.1909 -1.1909 -0.9827 -0.9827 -0.9117 -0.9117 -0.8027 -0.8027 -0.7263 -0.7263 -0.6826 -0.6826 -0.5811 -0.5811 -0.5733 -0.5733 -0.4870 -0.4870 -0.4729 -0.4729 -0.4182 -0.4182 5.4098 5.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9659 0.9659 0.5342 0.5342 0.0007 0.0007 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4491-0.8026 ( 9488 PWs) bands (ev): -14.1878 -14.1878 -14.1095 -14.1095 -14.0626 -14.0626 -13.9418 -13.9418 -12.8981 -12.8981 -12.8757 -12.8757 -12.7265 -12.7265 -12.6756 -12.6756 -6.5189 -6.5189 -6.4986 -6.4986 -6.4863 -6.4863 -6.4773 -6.4773 -6.1932 -6.1932 -6.1777 -6.1777 -6.1612 -6.1612 -6.1528 -6.1528 -6.1159 -6.1159 -6.1092 -6.1092 -3.9053 -3.9053 -3.8764 -3.8764 -2.6846 -2.6846 -2.4775 -2.4775 -2.4506 -2.4506 -2.4235 -2.4235 -2.1450 -2.1450 -2.0290 -2.0290 -1.9098 -1.9098 -1.6605 -1.6605 -1.5922 -1.5922 -1.5643 -1.5643 -1.2928 -1.2928 -1.2141 -1.2141 -1.1392 -1.1392 -0.9470 -0.9470 -0.9293 -0.9293 -0.8431 -0.8431 -0.8296 -0.8296 -0.6192 -0.6192 -0.5902 -0.5902 -0.5595 -0.5595 -0.5495 -0.5495 -0.5313 -0.5313 5.6045 5.6046 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 0.0107 0.0107 0.0013 0.0013 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4491-0.4887 ( 9503 PWs) bands (ev): -14.1711 -14.1711 -14.1442 -14.1442 -14.0402 -14.0402 -13.9450 -13.9450 -12.8973 -12.8973 -12.8794 -12.8794 -12.7254 -12.7254 -12.6756 -12.6756 -6.5152 -6.5152 -6.5034 -6.5034 -6.4827 -6.4827 -6.4786 -6.4786 -6.1923 -6.1923 -6.1794 -6.1794 -6.1602 -6.1602 -6.1517 -6.1517 -6.1161 -6.1161 -6.1106 -6.1106 -3.9329 -3.9329 -3.9001 -3.9001 -2.6611 -2.6611 -2.5458 -2.5458 -2.3443 -2.3443 -2.2760 -2.2760 -2.1424 -2.1424 -1.9631 -1.9631 -1.8361 -1.8361 -1.7523 -1.7523 -1.6149 -1.6149 -1.5737 -1.5737 -1.4201 -1.4201 -1.3538 -1.3538 -1.1934 -1.1934 -0.8893 -0.8893 -0.8717 -0.8717 -0.7825 -0.7825 -0.7745 -0.7745 -0.6725 -0.6725 -0.6583 -0.6583 -0.5798 -0.5798 -0.5483 -0.5483 -0.4980 -0.4980 5.5523 5.5523 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 0.9994 0.9994 0.9990 0.9990 0.3519 0.3519 0.1613 0.1613 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1894-0.0119 ( 9509 PWs) bands (ev): -14.2573 -14.2573 -14.0851 -14.0851 -14.0109 -14.0109 -13.9829 -13.9829 -12.8720 -12.8720 -12.8413 -12.8413 -12.7020 -12.7020 -12.6967 -12.6967 -6.5025 -6.5025 -6.4940 -6.4940 -6.4856 -6.4856 -6.4754 -6.4754 -6.1833 -6.1833 -6.1679 -6.1679 -6.1557 -6.1557 -6.1448 -6.1448 -6.1174 -6.1174 -6.1103 -6.1103 -4.1801 -4.1801 -4.0077 -4.0077 -2.9847 -2.9847 -2.7536 -2.7536 -2.6263 -2.6263 -2.3662 -2.3662 -2.2093 -2.2093 -1.9456 -1.9456 -1.8467 -1.8467 -1.7483 -1.7483 -1.5999 -1.5999 -1.3958 -1.3958 -1.3732 -1.3732 -1.1223 -1.1223 -0.9057 -0.9057 -0.7813 -0.7813 -0.6696 -0.6696 -0.6149 -0.6149 -0.6058 -0.6058 -0.5813 -0.5813 -0.5091 -0.5091 -0.4900 -0.4900 -0.4029 -0.4029 -0.3642 -0.3642 4.8661 4.8661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.3058 0.3058 0.0079 0.0079 0.0040 0.0040 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1894 0.3020 ( 9494 PWs) bands (ev): -14.2239 -14.2239 -14.0898 -14.0898 -14.0499 -14.0499 -13.9565 -13.9565 -12.8868 -12.8868 -12.8552 -12.8552 -12.7142 -12.7142 -12.6865 -12.6865 -6.5125 -6.5125 -6.4950 -6.4950 -6.4850 -6.4850 -6.4778 -6.4778 -6.1905 -6.1905 -6.1686 -6.1686 -6.1586 -6.1586 -6.1529 -6.1529 -6.1142 -6.1142 -6.1112 -6.1112 -4.0337 -4.0337 -3.9071 -3.9071 -2.8080 -2.8080 -2.7819 -2.7819 -2.6102 -2.6102 -2.2297 -2.2297 -2.2136 -2.2136 -2.0540 -2.0540 -1.8534 -1.8534 -1.7130 -1.7130 -1.6628 -1.6628 -1.3505 -1.3505 -1.2649 -1.2649 -1.2333 -1.2333 -0.9195 -0.9195 -0.9084 -0.9084 -0.8228 -0.8228 -0.7886 -0.7886 -0.6288 -0.6288 -0.6025 -0.6025 -0.5724 -0.5724 -0.5705 -0.5705 -0.4691 -0.4691 -0.4383 -0.4383 5.2495 5.2495 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 0.9996 0.9996 0.0214 0.0214 0.0032 0.0032 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1894-0.6397 ( 9493 PWs) bands (ev): -14.1601 -14.1601 -14.1424 -14.1424 -14.0502 -14.0502 -13.9493 -13.9493 -12.8929 -12.8929 -12.8827 -12.8827 -12.7229 -12.7229 -12.6783 -12.6783 -6.5193 -6.5193 -6.4972 -6.4972 -6.4872 -6.4872 -6.4776 -6.4776 -6.1952 -6.1952 -6.1757 -6.1757 -6.1593 -6.1593 -6.1541 -6.1541 -6.1152 -6.1152 -6.1114 -6.1114 -3.8925 -3.8925 -3.8776 -3.8776 -2.7773 -2.7773 -2.4813 -2.4813 -2.4439 -2.4439 -2.1693 -2.1693 -2.0818 -2.0818 -1.9800 -1.9800 -1.9077 -1.9077 -1.6896 -1.6896 -1.6374 -1.6374 -1.5586 -1.5586 -1.4634 -1.4634 -1.3895 -1.3895 -1.1222 -1.1222 -0.9909 -0.9909 -0.8489 -0.8489 -0.8317 -0.8317 -0.7487 -0.7487 -0.6637 -0.6637 -0.6293 -0.6293 -0.5819 -0.5819 -0.5306 -0.5306 -0.5191 -0.5191 5.6960 5.6976 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 0.9933 0.9933 0.2216 0.2216 0.0223 0.0223 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1894-0.3258 ( 9480 PWs) bands (ev): -14.2194 -14.2194 -14.1148 -14.1148 -14.0148 -14.0148 -13.9692 -13.9692 -12.8779 -12.8779 -12.8695 -12.8695 -12.7130 -12.7130 -12.6854 -12.6854 -6.5120 -6.5120 -6.4967 -6.4967 -6.4831 -6.4831 -6.4764 -6.4764 -6.1920 -6.1920 -6.1708 -6.1708 -6.1573 -6.1573 -6.1461 -6.1461 -6.1174 -6.1174 -6.1119 -6.1119 -4.0856 -4.0856 -3.9459 -3.9459 -2.9029 -2.9029 -2.6394 -2.6394 -2.3263 -2.3263 -2.2637 -2.2637 -2.0952 -2.0952 -1.9806 -1.9806 -1.9332 -1.9332 -1.6494 -1.6494 -1.6189 -1.6189 -1.5165 -1.5165 -1.5112 -1.5112 -1.3265 -1.3265 -1.0575 -1.0575 -0.7872 -0.7872 -0.7465 -0.7465 -0.6774 -0.6774 -0.6684 -0.6684 -0.6153 -0.6153 -0.6025 -0.6025 -0.5383 -0.5383 -0.5070 -0.5070 -0.4832 -0.4832 5.1587 5.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9921 0.9921 0.4388 0.4388 0.2876 0.2876 0.0080 0.0080 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1405-0.3020 ( 9474 PWs) bands (ev): -14.2093 -14.2093 -14.0845 -14.0845 -14.0672 -14.0672 -13.9625 -13.9625 -12.8838 -12.8838 -12.8551 -12.8551 -12.7066 -12.7066 -12.6942 -12.6942 -6.5149 -6.5149 -6.4963 -6.4963 -6.4864 -6.4864 -6.4732 -6.4732 -6.1892 -6.1892 -6.1767 -6.1767 -6.1541 -6.1541 -6.1472 -6.1472 -6.1143 -6.1143 -6.1131 -6.1131 -4.0045 -4.0045 -3.9342 -3.9342 -2.6465 -2.6465 -2.5751 -2.5751 -2.5705 -2.5705 -2.5451 -2.5451 -2.2502 -2.2502 -2.1477 -2.1477 -1.8970 -1.8970 -1.7232 -1.7232 -1.6238 -1.6238 -1.4393 -1.4393 -1.3171 -1.3171 -1.0714 -1.0714 -1.0156 -1.0156 -0.9837 -0.9837 -0.8639 -0.8639 -0.7990 -0.7990 -0.6520 -0.6520 -0.6153 -0.6153 -0.4988 -0.4988 -0.4745 -0.4745 -0.4115 -0.4115 -0.3988 -0.3988 5.4202 5.4202 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 0.9998 0.9998 0.1077 0.1077 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1405 0.0119 ( 9509 PWs) bands (ev): -14.2056 -14.2056 -14.1111 -14.1111 -14.0373 -14.0373 -13.9683 -13.9683 -12.8833 -12.8833 -12.8584 -12.8584 -12.7130 -12.7130 -12.6868 -12.6868 -6.5133 -6.5133 -6.4938 -6.4938 -6.4867 -6.4867 -6.4759 -6.4759 -6.1889 -6.1889 -6.1707 -6.1707 -6.1608 -6.1608 -6.1472 -6.1472 -6.1162 -6.1162 -6.1115 -6.1115 -4.0185 -4.0185 -3.9622 -3.9622 -2.6862 -2.6862 -2.6046 -2.6046 -2.4973 -2.4973 -2.4365 -2.4365 -2.1377 -2.1377 -2.1087 -2.1087 -1.8604 -1.8604 -1.7857 -1.7857 -1.7194 -1.7194 -1.5435 -1.5435 -1.3551 -1.3551 -1.1320 -1.1320 -1.0494 -1.0494 -0.8655 -0.8655 -0.7508 -0.7508 -0.7242 -0.7242 -0.6674 -0.6674 -0.6158 -0.6158 -0.5713 -0.5713 -0.5299 -0.5299 -0.4561 -0.4561 -0.4056 -0.4056 5.3361 5.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.9605 0.9605 0.2728 0.2728 0.0084 0.0084 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1405-0.9298 ( 9534 PWs) bands (ev): -14.1773 -14.1773 -14.1597 -14.1597 -14.0031 -14.0031 -13.9811 -13.9811 -12.8783 -12.8783 -12.8655 -12.8655 -12.7130 -12.7130 -12.6864 -12.6864 -6.5067 -6.5067 -6.5015 -6.5015 -6.4804 -6.4804 -6.4799 -6.4799 -6.1792 -6.1792 -6.1781 -6.1781 -6.1644 -6.1644 -6.1477 -6.1477 -6.1136 -6.1136 -6.1129 -6.1129 -4.0252 -4.0252 -4.0028 -4.0028 -2.6835 -2.6835 -2.6141 -2.6141 -2.4869 -2.4869 -2.2230 -2.2230 -2.1911 -2.1911 -2.0011 -2.0011 -1.7887 -1.7887 -1.7782 -1.7782 -1.6921 -1.6921 -1.6499 -1.6499 -1.5194 -1.5194 -1.2475 -1.2475 -1.1234 -1.1234 -0.7894 -0.7894 -0.7369 -0.7369 -0.7126 -0.7126 -0.6981 -0.6981 -0.6221 -0.6221 -0.5769 -0.5769 -0.5455 -0.5455 -0.4349 -0.4349 -0.3573 -0.3573 5.3424 5.3425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9841 0.9841 0.9121 0.9121 0.7813 0.7813 0.0132 0.0132 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1192-0.1391 ( 9487 PWs) bands (ev): -14.1985 -14.1985 -14.1067 -14.1067 -14.0442 -14.0442 -13.9744 -13.9744 -12.8810 -12.8810 -12.8595 -12.8595 -12.7076 -12.7076 -12.6926 -12.6926 -6.5140 -6.5140 -6.4961 -6.4961 -6.4848 -6.4848 -6.4762 -6.4762 -6.1900 -6.1900 -6.1724 -6.1724 -6.1554 -6.1554 -6.1505 -6.1505 -6.1160 -6.1160 -6.1120 -6.1120 -3.9991 -3.9991 -3.9234 -3.9234 -2.7385 -2.7385 -2.6949 -2.6949 -2.4884 -2.4884 -2.3419 -2.3419 -2.1247 -2.1247 -2.0385 -2.0385 -1.9726 -1.9726 -1.7930 -1.7930 -1.6997 -1.6997 -1.5512 -1.5512 -1.3208 -1.3208 -1.1909 -1.1909 -0.9827 -0.9827 -0.9117 -0.9117 -0.8027 -0.8027 -0.7263 -0.7263 -0.6826 -0.6826 -0.5811 -0.5811 -0.5733 -0.5733 -0.4870 -0.4870 -0.4729 -0.4729 -0.4182 -0.4182 5.4098 5.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9659 0.9659 0.5342 0.5342 0.0007 0.0007 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1192 0.1748 ( 9508 PWs) bands (ev): -14.1888 -14.1888 -14.1318 -14.1318 -14.0155 -14.0155 -13.9865 -13.9865 -12.8754 -12.8754 -12.8677 -12.8677 -12.7092 -12.7092 -12.6901 -12.6901 -6.5132 -6.5132 -6.4938 -6.4938 -6.4865 -6.4865 -6.4763 -6.4763 -6.1892 -6.1892 -6.1704 -6.1704 -6.1606 -6.1606 -6.1477 -6.1477 -6.1157 -6.1157 -6.1129 -6.1129 -4.0219 -4.0219 -3.9470 -3.9470 -2.8039 -2.8039 -2.5761 -2.5761 -2.4399 -2.4399 -2.2471 -2.2471 -2.1138 -2.1138 -2.0379 -2.0379 -1.8516 -1.8516 -1.8050 -1.8050 -1.7229 -1.7229 -1.6799 -1.6799 -1.4291 -1.4291 -1.2719 -1.2719 -1.0352 -1.0352 -0.8332 -0.8332 -0.7133 -0.7133 -0.6981 -0.6981 -0.6771 -0.6771 -0.6211 -0.6211 -0.6075 -0.6075 -0.5130 -0.5130 -0.4804 -0.4804 -0.4100 -0.4100 5.3594 5.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9162 0.9162 0.7810 0.7810 0.4331 0.4331 0.0123 0.0123 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1192-0.7669 ( 9503 PWs) bands (ev): -14.1711 -14.1711 -14.1442 -14.1442 -14.0402 -14.0402 -13.9450 -13.9450 -12.8973 -12.8973 -12.8794 -12.8794 -12.7254 -12.7254 -12.6756 -12.6756 -6.5152 -6.5152 -6.5034 -6.5034 -6.4827 -6.4827 -6.4786 -6.4786 -6.1923 -6.1923 -6.1794 -6.1794 -6.1602 -6.1602 -6.1517 -6.1517 -6.1161 -6.1161 -6.1106 -6.1106 -3.9329 -3.9329 -3.9001 -3.9001 -2.6611 -2.6611 -2.5458 -2.5458 -2.3443 -2.3443 -2.2760 -2.2760 -2.1424 -2.1424 -1.9631 -1.9631 -1.8361 -1.8361 -1.7523 -1.7523 -1.6149 -1.6149 -1.5737 -1.5737 -1.4201 -1.4201 -1.3538 -1.3538 -1.1934 -1.1934 -0.8892 -0.8892 -0.8717 -0.8717 -0.7825 -0.7825 -0.7745 -0.7745 -0.6725 -0.6725 -0.6583 -0.6583 -0.5798 -0.5798 -0.5483 -0.5483 -0.4980 -0.4980 5.5523 5.5524 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 0.9994 0.9994 0.9990 0.9990 0.3519 0.3519 0.1613 0.1613 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1192-0.4530 ( 9488 PWs) bands (ev): -14.1878 -14.1878 -14.1095 -14.1095 -14.0626 -14.0626 -13.9418 -13.9418 -12.8981 -12.8981 -12.8757 -12.8757 -12.7265 -12.7265 -12.6756 -12.6756 -6.5189 -6.5189 -6.4986 -6.4986 -6.4863 -6.4863 -6.4773 -6.4773 -6.1932 -6.1932 -6.1777 -6.1777 -6.1612 -6.1612 -6.1528 -6.1528 -6.1159 -6.1159 -6.1092 -6.1092 -3.9053 -3.9053 -3.8764 -3.8764 -2.6846 -2.6846 -2.4775 -2.4775 -2.4506 -2.4506 -2.4235 -2.4235 -2.1450 -2.1450 -2.0290 -2.0290 -1.9098 -1.9098 -1.6605 -1.6605 -1.5922 -1.5922 -1.5643 -1.5643 -1.2928 -1.2928 -1.2141 -1.2141 -1.1392 -1.1392 -0.9470 -0.9470 -0.9293 -0.9293 -0.8431 -0.8431 -0.8296 -0.8296 -0.6192 -0.6192 -0.5902 -0.5902 -0.5595 -0.5595 -0.5495 -0.5495 -0.5313 -0.5313 5.6045 5.6045 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 0.0107 0.0107 0.0013 0.0013 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6598-0.6278 ( 9482 PWs) bands (ev): -14.1579 -14.1579 -14.1579 -14.1579 -14.0042 -14.0042 -14.0042 -14.0042 -12.8706 -12.8706 -12.8706 -12.8706 -12.7002 -12.7002 -12.7002 -12.7002 -6.5047 -6.5047 -6.5047 -6.5047 -6.4807 -6.4807 -6.4807 -6.4807 -6.1798 -6.1798 -6.1798 -6.1798 -6.1547 -6.1547 -6.1547 -6.1547 -6.1145 -6.1145 -6.1145 -6.1145 -3.9590 -3.9590 -3.9590 -3.9590 -2.7470 -2.7470 -2.7470 -2.7470 -2.3470 -2.3470 -2.3470 -2.3470 -1.9944 -1.9944 -1.9944 -1.9944 -1.8270 -1.8270 -1.8270 -1.8270 -1.7051 -1.7051 -1.7051 -1.7051 -1.4039 -1.4039 -1.4039 -1.4039 -0.9814 -0.9814 -0.9814 -0.9814 -0.7519 -0.7519 -0.7519 -0.7519 -0.6203 -0.6203 -0.6203 -0.6203 -0.5280 -0.5280 -0.5280 -0.5280 -0.4176 -0.4176 -0.4176 -0.4176 5.5361 5.5361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.9947 0.9947 0.0116 0.0116 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6598-0.3139 ( 9493 PWs) bands (ev): -14.1601 -14.1601 -14.1424 -14.1424 -14.0502 -14.0502 -13.9493 -13.9493 -12.8929 -12.8929 -12.8827 -12.8827 -12.7229 -12.7229 -12.6783 -12.6783 -6.5193 -6.5193 -6.4972 -6.4972 -6.4872 -6.4872 -6.4776 -6.4776 -6.1952 -6.1952 -6.1757 -6.1757 -6.1593 -6.1593 -6.1541 -6.1541 -6.1152 -6.1152 -6.1114 -6.1114 -3.8925 -3.8925 -3.8776 -3.8776 -2.7773 -2.7773 -2.4813 -2.4813 -2.4439 -2.4439 -2.1693 -2.1693 -2.0818 -2.0818 -1.9800 -1.9800 -1.9077 -1.9077 -1.6896 -1.6896 -1.6374 -1.6374 -1.5586 -1.5586 -1.4634 -1.4634 -1.3895 -1.3895 -1.1222 -1.1222 -0.9909 -0.9909 -0.8489 -0.8489 -0.8317 -0.8317 -0.7487 -0.7487 -0.6637 -0.6637 -0.6293 -0.6293 -0.5819 -0.5819 -0.5306 -0.5306 -0.5191 -0.5191 5.6954 5.6990 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 0.9933 0.9933 0.2216 0.2216 0.0223 0.0223 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6598-1.2556 ( 9494 PWs) bands (ev): -14.1635 -14.1635 -14.1297 -14.1297 -14.0594 -14.0594 -13.9266 -13.9266 -12.9075 -12.9075 -12.9018 -12.9018 -12.7371 -12.7371 -12.6663 -12.6663 -6.5190 -6.5190 -6.5117 -6.5117 -6.4810 -6.4810 -6.4803 -6.4803 -6.1937 -6.1937 -6.1911 -6.1911 -6.1585 -6.1585 -6.1570 -6.1570 -6.1158 -6.1158 -6.1071 -6.1071 -3.8176 -3.8176 -3.8019 -3.8019 -2.6285 -2.6285 -2.3524 -2.3524 -2.3321 -2.3321 -2.2650 -2.2650 -2.1899 -2.1899 -2.0106 -2.0106 -1.8092 -1.8092 -1.5633 -1.5633 -1.5053 -1.5053 -1.5031 -1.5031 -1.4654 -1.4654 -1.3202 -1.3202 -1.2548 -1.2548 -1.1284 -1.1284 -0.9790 -0.9790 -0.9279 -0.9279 -0.9278 -0.9278 -0.7373 -0.7373 -0.6801 -0.6801 -0.6275 -0.6275 -0.6220 -0.6220 -0.6092 -0.6092 5.8133 5.8142 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 0.9846 0.9846 0.4882 0.4882 0.0195 0.0195 0.0131 0.0131 0.0052 0.0052 0.0000 0.0000 the Fermi energy is -0.6808 ev ! total energy = -515.31088671 Ry Harris-Foulkes estimate = -515.31088671 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -317.74754273 Ry hartree contribution = 200.82492034 Ry xc contribution = -157.90304261 Ry ewald contribution = -240.48353680 Ry smearing contrib. (-TS) = -0.00168491 Ry convergence has been achieved in 17 iterations Writing output data file ZnxNClx2.save init_run : 4.56s CPU 4.77s WALL ( 1 calls) electrons : 183.50s CPU 185.99s WALL ( 1 calls) Called by init_run: wfcinit : 3.89s CPU 3.99s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 149.93s CPU 152.00s WALL ( 18 calls) sum_band : 30.99s CPU 31.35s WALL ( 18 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 18 calls) v_h : 0.04s CPU 0.02s WALL ( 18 calls) v_xc : 0.16s CPU 0.17s WALL ( 18 calls) newd : 2.26s CPU 2.29s WALL ( 18 calls) mix_rho : 0.13s CPU 0.13s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.45s WALL ( 1332 calls) cegterg : 143.81s CPU 145.44s WALL ( 648 calls) Called by sum_band: sum_band:bec : 4.75s CPU 4.76s WALL ( 648 calls) addusdens : 1.60s CPU 1.60s WALL ( 18 calls) Called by *egterg: h_psi : 104.35s CPU 105.96s WALL ( 1938 calls) s_psi : 6.21s CPU 6.25s WALL ( 1938 calls) g_psi : 0.12s CPU 0.12s WALL ( 1254 calls) cdiaghg : 24.46s CPU 24.45s WALL ( 1866 calls) cegterg:over : 4.29s CPU 4.30s WALL ( 1254 calls) cegterg:upda : 2.38s CPU 2.48s WALL ( 1254 calls) cegterg:last : 1.41s CPU 1.43s WALL ( 648 calls) cdiaghg:chol : 1.06s CPU 1.10s WALL ( 1866 calls) cdiaghg:inve : 0.62s CPU 0.66s WALL ( 1866 calls) cdiaghg:para : 1.38s CPU 1.38s WALL ( 3732 calls) Called by h_psi: h_psi:vloc : 89.93s CPU 91.59s WALL ( 1938 calls) h_psi:vnl : 14.22s CPU 14.16s WALL ( 1938 calls) add_vuspsi : 7.27s CPU 7.36s WALL ( 1938 calls) General routines calbec : 9.92s CPU 9.78s WALL ( 2586 calls) fft : 0.47s CPU 0.48s WALL ( 552 calls) ffts : 0.05s CPU 0.05s WALL ( 144 calls) fftw : 104.19s CPU 106.07s WALL ( 615640 calls) interpolate : 0.16s CPU 0.17s WALL ( 144 calls) Parallel routines fft_scatter : 67.17s CPU 68.38s WALL ( 616336 calls) PWSCF : 3m16.50s CPU 3m23.68s WALL This run was terminated on: 6:31:49 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=