Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:36:26 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 36 processors 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 42 13 2416 973 167 Max 78 43 14 2419 1000 169 Sum 2805 1543 477 87051 35497 6059 bravais-lattice index = 14 lattice parameter (alat) = 10.5770 a.u. unit-cell volume = 897.1171 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 44.0000 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)= 10.577011 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.402450 celldm(5)= -0.402450 celldm(6)= -0.195100 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.195100 0.980783 0.000000 ) a(3) = ( -0.402450 -0.490392 0.773014 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.198923 0.646819 ) b(2) = ( 0.000000 1.019593 0.646819 ) b(3) = ( 0.000000 0.000000 1.293638 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 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 K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5975500 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4903917 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5975500 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4903917 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2587277), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5174553), wk = 0.0160000 k( 4) = ( 0.0000000 0.2039186 0.1293638), wk = 0.0320000 k( 5) = ( 0.0000000 0.2039186 0.3880915), wk = 0.0320000 k( 6) = ( 0.0000000 0.2039186 0.6468192), wk = 0.0160000 k( 7) = ( 0.0000000 0.4078373 0.2587277), wk = 0.0320000 k( 8) = ( 0.0000000 0.4078373 0.5174553), wk = 0.0320000 k( 9) = ( 0.0000000 0.4078373 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0397845 0.1293638), wk = 0.0320000 k( 11) = ( 0.2000000 0.0397845 0.3880915), wk = 0.0320000 k( 12) = ( 0.2000000 0.0397845 0.6468192), wk = 0.0160000 k( 13) = ( 0.2000000 0.2437032 0.2587277), wk = 0.0320000 k( 14) = ( 0.2000000 0.2437032 0.5174553), wk = 0.0320000 k( 15) = ( 0.2000000 0.2437032 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4476218 0.3880915), wk = 0.0320000 k( 17) = ( 0.2000000 0.4476218 0.6468192), wk = 0.0160000 k( 18) = ( 0.2000000 0.4476218 -0.1293638), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3680527 -0.1293638), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3680527 0.3880915), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3680527 -0.6468192), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1641341 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1641341 0.2587277), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1641341 0.5174553), wk = 0.0320000 k( 25) = ( 0.4000000 0.0795691 0.2587277), wk = 0.0320000 k( 26) = ( 0.4000000 0.0795691 0.5174553), wk = 0.0320000 k( 27) = ( 0.4000000 0.0795691 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2834877 0.3880915), wk = 0.0320000 k( 29) = ( 0.4000000 0.2834877 0.6468192), wk = 0.0160000 k( 30) = ( 0.4000000 0.2834877 -0.1293638), wk = 0.0320000 k( 31) = ( 0.4000000 0.4874063 0.5174553), wk = 0.0320000 k( 32) = ( 0.4000000 0.4874063 1.0349107), wk = 0.0320000 k( 33) = ( 0.4000000 0.4874063 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.3282682 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.3282682 0.2587277), wk = 0.0320000 k( 36) = ( 0.4000000 -0.3282682 0.5174553), wk = 0.0320000 k( 37) = ( 0.4000000 -0.1243496 0.1293638), wk = 0.0320000 k( 38) = ( 0.4000000 -0.1243496 0.3880915), wk = 0.0320000 k( 39) = ( 0.4000000 -0.1243496 0.6468192), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 87051 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 35497 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 250, 58) NL pseudopotentials 0.29 Mb ( 125, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2418) G-vector shells 0.01 Mb ( 1072) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 250, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.27 Mb ( 152, 2, 58) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 47.96229, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 34.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 8.7 secs total energy = -235.82452448 Ry Harris-Foulkes estimate = -237.81305963 Ry estimated scf accuracy < 2.47547563 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 5.6 total cpu time spent up to now is 16.3 secs total energy = -235.17315795 Ry Harris-Foulkes estimate = -243.82035198 Ry estimated scf accuracy < 36.18253539 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 3.2 total cpu time spent up to now is 22.4 secs total energy = -237.31295301 Ry Harris-Foulkes estimate = -237.63664961 Ry estimated scf accuracy < 1.95441013 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 2.1 total cpu time spent up to now is 26.9 secs total energy = -237.43869242 Ry Harris-Foulkes estimate = -237.47056324 Ry estimated scf accuracy < 0.15392101 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 4.5 total cpu time spent up to now is 32.8 secs total energy = -237.47820140 Ry Harris-Foulkes estimate = -237.54260866 Ry estimated scf accuracy < 0.73203690 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 1.5 total cpu time spent up to now is 37.1 secs total energy = -237.50621186 Ry Harris-Foulkes estimate = -237.50753710 Ry estimated scf accuracy < 0.00394897 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 4.7 total cpu time spent up to now is 43.6 secs total energy = -237.49720671 Ry Harris-Foulkes estimate = -237.51115796 Ry estimated scf accuracy < 0.11930921 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 2.5 total cpu time spent up to now is 48.8 secs total energy = -237.50653951 Ry Harris-Foulkes estimate = -237.51050934 Ry estimated scf accuracy < 0.07620072 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 1.1 total cpu time spent up to now is 52.9 secs total energy = -237.50720604 Ry Harris-Foulkes estimate = -237.50781890 Ry estimated scf accuracy < 0.00893815 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 1.0 total cpu time spent up to now is 57.0 secs total energy = -237.50750859 Ry Harris-Foulkes estimate = -237.50750993 Ry estimated scf accuracy < 0.00005609 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 4.5 total cpu time spent up to now is 63.1 secs total energy = -237.50748983 Ry Harris-Foulkes estimate = -237.50753586 Ry estimated scf accuracy < 0.00063278 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 67.8 secs total energy = -237.50751310 Ry Harris-Foulkes estimate = -237.50751517 Ry estimated scf accuracy < 0.00001090 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 1.4 total cpu time spent up to now is 72.1 secs total energy = -237.50751309 Ry Harris-Foulkes estimate = -237.50751366 Ry estimated scf accuracy < 0.00000219 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.3 total cpu time spent up to now is 77.1 secs total energy = -237.50751334 Ry Harris-Foulkes estimate = -237.50751345 Ry estimated scf accuracy < 0.00000094 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 1.7 total cpu time spent up to now is 81.8 secs total energy = -237.50751339 Ry Harris-Foulkes estimate = -237.50751345 Ry estimated scf accuracy < 0.00000044 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-10, avg # of iterations = 1.3 total cpu time spent up to now is 86.2 secs total energy = -237.50751342 Ry Harris-Foulkes estimate = -237.50751343 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-11, avg # of iterations = 2.6 total cpu time spent up to now is 91.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4423 PWs) bands (ev): -26.5309 -26.5309 -26.3189 -26.3189 -15.4401 -15.4401 -12.5165 -12.5165 -11.1187 -11.1187 -11.0490 -11.0490 -10.7729 -10.7729 -10.4733 -10.4733 -9.9103 -9.9103 -9.8513 -9.8513 -9.6968 -9.6968 -7.6330 -7.6330 -7.5259 -7.5259 -2.7118 -2.7118 -0.4247 -0.4247 -0.4176 -0.4176 -0.3447 -0.3447 0.3259 0.3259 0.6025 0.6025 1.0739 1.0739 1.2941 1.2941 1.5267 1.5267 1.5335 1.5335 1.5661 1.5661 1.5994 1.5994 2.0957 2.0957 2.1094 2.1094 2.5925 2.5925 2.5964 2.5964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2587 ( 4415 PWs) bands (ev): -26.5268 -26.5268 -26.3226 -26.3226 -15.4449 -15.4449 -12.5140 -12.5140 -11.3783 -11.3783 -11.1697 -11.1697 -10.8194 -10.8194 -10.2241 -10.2241 -9.9047 -9.9047 -9.7658 -9.7658 -9.0642 -9.0642 -8.0367 -8.0367 -7.7402 -7.7402 -2.7175 -2.7175 -0.5841 -0.5841 -0.1999 -0.1999 -0.0800 -0.0800 0.3215 0.3215 0.4298 0.4298 1.0489 1.0489 1.2984 1.2984 1.4552 1.4552 1.5527 1.5527 1.6818 1.6818 1.9143 1.9143 1.9561 1.9561 2.2490 2.2490 2.3675 2.3675 2.5145 2.5145 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5175 ( 4416 PWs) bands (ev): -26.5203 -26.5203 -26.3284 -26.3284 -15.4525 -15.4525 -12.5100 -12.5100 -11.7030 -11.7030 -11.5299 -11.5299 -10.0911 -10.0911 -9.9116 -9.9116 -9.7370 -9.7370 -9.7225 -9.7225 -9.0339 -9.0339 -8.3616 -8.3616 -8.0779 -8.0779 -2.7260 -2.7260 -0.7875 -0.7875 0.2514 0.2514 0.2903 0.2903 0.3641 0.3641 0.4233 0.4233 0.8169 0.8169 0.8345 0.8345 1.4217 1.4217 1.8046 1.8046 1.8626 1.8626 1.8734 1.8734 1.8894 1.8894 2.2741 2.2741 2.3997 2.3997 2.5106 2.5106 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 0.7700 0.7700 0.0451 0.0451 0.0209 0.0209 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2039 0.1294 ( 4418 PWs) bands (ev): -26.5112 -26.5112 -26.3399 -26.3399 -15.2724 -15.2724 -13.0923 -13.0923 -11.1946 -11.1946 -11.1329 -11.1329 -10.7700 -10.7700 -10.6038 -10.6038 -9.5547 -9.5547 -9.4208 -9.4208 -9.1143 -9.1143 -7.8004 -7.8004 -7.6956 -7.6956 -3.8400 -3.8400 -0.3224 -0.3224 -0.2373 -0.2373 -0.2119 -0.2119 0.5063 0.5063 1.0216 1.0216 1.2288 1.2288 1.2802 1.2802 1.3377 1.3377 1.5774 1.5774 1.6855 1.6855 1.8809 1.8809 2.0254 2.0254 2.0388 2.0388 2.5226 2.5226 2.5796 2.5796 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 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2039 0.3881 ( 4411 PWs) bands (ev): -26.5047 -26.5047 -26.3458 -26.3458 -15.2800 -15.2800 -13.0867 -13.0867 -11.5074 -11.5074 -11.3882 -11.3882 -10.5462 -10.5462 -10.3255 -10.3255 -9.3222 -9.3222 -9.1083 -9.1083 -8.7121 -8.7121 -8.4281 -8.4281 -8.0268 -8.0268 -3.8465 -3.8465 -0.5141 -0.5141 0.1320 0.1320 0.1618 0.1618 0.3247 0.3247 0.8013 0.8013 1.1127 1.1127 1.1431 1.1431 1.5780 1.5780 1.6678 1.6678 1.7703 1.7703 1.9378 1.9378 2.1395 2.1395 2.1738 2.1738 2.2850 2.2850 2.4142 2.4142 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 0.9766 0.9766 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2039 0.6468 ( 4432 PWs) bands (ev): -26.5008 -26.5008 -26.3494 -26.3494 -15.2847 -15.2847 -13.0832 -13.0832 -11.7064 -11.7064 -11.5307 -11.5307 -10.1981 -10.1981 -9.6976 -9.6976 -9.5864 -9.5864 -9.1439 -9.1439 -9.0848 -9.0848 -8.2980 -8.2980 -8.1364 -8.1364 -3.8504 -3.8504 -0.6205 -0.6205 0.3351 0.3351 0.4360 0.4360 0.5146 0.5146 0.5604 0.5604 0.7712 0.7712 1.0503 1.0503 1.6317 1.6317 1.6804 1.6804 1.7761 1.7761 2.0638 2.0638 2.0771 2.0771 2.1575 2.1575 2.3788 2.3788 2.4784 2.4784 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 0.9645 0.9645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4078 0.2587 ( 4429 PWs) bands (ev): -26.4593 -26.4593 -26.3939 -26.3939 -14.7829 -14.7829 -14.0165 -14.0165 -11.2912 -11.2912 -11.2590 -11.2590 -10.7608 -10.7608 -10.7186 -10.7186 -8.9934 -8.9934 -8.9004 -8.9004 -8.2077 -8.2077 -8.1219 -8.1219 -7.5378 -7.5378 -5.7050 -5.7050 0.0012 0.0012 0.0890 0.0890 0.1492 0.1492 0.4330 0.4330 0.6930 0.6930 0.9303 0.9303 1.2275 1.2275 1.2830 1.2830 1.7934 1.7934 1.8020 1.8020 1.9048 1.9048 2.0398 2.0398 2.3634 2.3634 2.4287 2.4287 3.0630 3.0630 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 0.8838 0.8838 0.8024 0.8024 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4078 0.5175 ( 4426 PWs) bands (ev): -26.4530 -26.4530 -26.4000 -26.4000 -14.7902 -14.7902 -14.0098 -14.0098 -11.5153 -11.5153 -11.3869 -11.3869 -10.6107 -10.6107 -10.2790 -10.2790 -9.2609 -9.2609 -8.7191 -8.7191 -8.4275 -8.4275 -8.0682 -8.0682 -7.5305 -7.5305 -5.7111 -5.7111 -0.0839 -0.0839 0.1763 0.1763 0.2659 0.2659 0.5497 0.5497 0.6697 0.6697 0.8247 0.8247 1.0785 1.0785 1.1600 1.1600 1.6985 1.6985 1.9686 1.9686 2.0440 2.0440 2.2231 2.2231 2.2955 2.2955 2.3596 2.3596 3.0253 3.0253 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4078 0.0000 ( 4425 PWs) bands (ev): -26.4632 -26.4632 -26.3901 -26.3901 -14.7784 -14.7784 -14.0207 -14.0207 -11.3955 -11.3955 -11.1620 -11.1620 -10.8664 -10.8664 -10.2130 -10.2130 -9.7133 -9.7133 -9.0326 -9.0326 -8.0656 -8.0656 -7.7666 -7.7666 -7.5414 -7.5414 -5.7011 -5.7011 -0.1270 -0.1270 -0.0434 -0.0434 0.2803 0.2803 0.4726 0.4726 0.7135 0.7135 0.9007 0.9007 1.3058 1.3058 1.3683 1.3683 1.5737 1.5737 1.6799 1.6799 1.8247 1.8247 2.1154 2.1154 2.4525 2.4525 2.5491 2.5491 3.1157 3.1157 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 0.4331 0.4331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0398 0.1294 ( 4418 PWs) bands (ev): -26.5112 -26.5112 -26.3399 -26.3399 -15.2724 -15.2724 -13.0923 -13.0923 -11.1946 -11.1946 -11.1329 -11.1329 -10.7700 -10.7700 -10.6038 -10.6038 -9.5547 -9.5547 -9.4208 -9.4208 -9.1143 -9.1143 -7.8004 -7.8004 -7.6956 -7.6956 -3.8400 -3.8400 -0.3224 -0.3224 -0.2373 -0.2373 -0.2119 -0.2119 0.5063 0.5063 1.0216 1.0216 1.2288 1.2288 1.2802 1.2802 1.3377 1.3377 1.5774 1.5774 1.6855 1.6855 1.8809 1.8809 2.0254 2.0254 2.0388 2.0388 2.5226 2.5226 2.5796 2.5796 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 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0398 0.3881 ( 4411 PWs) bands (ev): -26.5047 -26.5047 -26.3458 -26.3458 -15.2800 -15.2800 -13.0867 -13.0867 -11.5074 -11.5074 -11.3882 -11.3882 -10.5462 -10.5462 -10.3255 -10.3255 -9.3222 -9.3222 -9.1083 -9.1083 -8.7121 -8.7121 -8.4281 -8.4281 -8.0268 -8.0268 -3.8465 -3.8465 -0.5141 -0.5141 0.1320 0.1320 0.1618 0.1618 0.3247 0.3247 0.8013 0.8013 1.1127 1.1127 1.1431 1.1431 1.5780 1.5780 1.6678 1.6678 1.7703 1.7703 1.9378 1.9378 2.1395 2.1395 2.1738 2.1738 2.2850 2.2850 2.4142 2.4142 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 0.9766 0.9766 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0398 0.6468 ( 4432 PWs) bands (ev): -26.5008 -26.5008 -26.3494 -26.3494 -15.2847 -15.2847 -13.0832 -13.0832 -11.7064 -11.7064 -11.5307 -11.5307 -10.1981 -10.1981 -9.6976 -9.6976 -9.5864 -9.5864 -9.1439 -9.1439 -9.0848 -9.0848 -8.2980 -8.2980 -8.1364 -8.1364 -3.8504 -3.8504 -0.6205 -0.6205 0.3351 0.3351 0.4360 0.4360 0.5146 0.5146 0.5604 0.5604 0.7712 0.7712 1.0503 1.0503 1.6317 1.6317 1.6804 1.6804 1.7761 1.7761 2.0638 2.0638 2.0771 2.0771 2.1575 2.1575 2.3788 2.3788 2.4784 2.4784 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 0.9645 0.9645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2437 0.2587 ( 4425 PWs) bands (ev): -26.4632 -26.4632 -26.3901 -26.3901 -14.7784 -14.7784 -14.0207 -14.0207 -11.3955 -11.3955 -11.1620 -11.1620 -10.8664 -10.8664 -10.2130 -10.2130 -9.7133 -9.7133 -9.0326 -9.0326 -8.0656 -8.0656 -7.7666 -7.7666 -7.5414 -7.5414 -5.7011 -5.7011 -0.1270 -0.1270 -0.0434 -0.0434 0.2803 0.2803 0.4726 0.4726 0.7135 0.7135 0.9007 0.9007 1.3058 1.3058 1.3683 1.3683 1.5737 1.5737 1.6798 1.6798 1.8247 1.8247 2.1154 2.1154 2.4525 2.4525 2.5491 2.5491 3.1157 3.1157 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 0.4331 0.4331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2437 0.5175 ( 4419 PWs) bands (ev): -26.4568 -26.4568 -26.3961 -26.3961 -14.7856 -14.7856 -14.0138 -14.0138 -11.6428 -11.6428 -11.5958 -11.5958 -10.1239 -10.1239 -9.7189 -9.7189 -9.6877 -9.6877 -9.0743 -9.0743 -8.3274 -8.3274 -8.1175 -8.1175 -7.5349 -7.5349 -5.7070 -5.7070 -0.2643 -0.2643 0.2318 0.2318 0.4058 0.4058 0.5277 0.5277 0.5604 0.5604 0.7914 0.7914 0.8137 0.8137 1.3427 1.3427 1.8452 1.8452 1.9766 1.9766 2.1289 2.1289 2.3038 2.3038 2.3612 2.3612 2.4593 2.4593 2.9351 2.9351 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 0.1449 0.1449 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 = 0.2000 0.2437 0.0000 ( 4414 PWs) bands (ev): -26.4671 -26.4671 -26.3864 -26.3864 -14.7740 -14.7740 -14.0250 -14.0250 -11.1692 -11.1692 -11.0989 -11.0989 -10.7216 -10.7216 -10.4975 -10.4975 -9.8002 -9.8002 -9.6406 -9.6406 -7.6610 -7.6610 -7.5516 -7.5516 -7.5428 -7.5428 -5.6973 -5.6973 -0.3493 -0.3493 0.0778 0.0778 0.0903 0.0903 0.6347 0.6347 1.1580 1.1580 1.2315 1.2315 1.2550 1.2550 1.2628 1.2628 1.2814 1.2814 1.3180 1.3180 1.7669 1.7669 1.7790 1.7790 2.6434 2.6434 2.6498 2.6498 3.2802 3.2802 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 0.9816 0.9816 0.9565 0.9565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4476 0.3881 ( 4426 PWs) bands (ev): -26.4530 -26.4530 -26.4000 -26.4000 -14.7902 -14.7902 -14.0098 -14.0098 -11.5153 -11.5153 -11.3869 -11.3869 -10.6107 -10.6107 -10.2790 -10.2790 -9.2609 -9.2609 -8.7191 -8.7191 -8.4275 -8.4275 -8.0682 -8.0682 -7.5305 -7.5305 -5.7111 -5.7111 -0.0839 -0.0839 0.1762 0.1762 0.2659 0.2659 0.5497 0.5497 0.6697 0.6697 0.8247 0.8247 1.0785 1.0785 1.1600 1.1600 1.6985 1.6985 1.9686 1.9686 2.0440 2.0440 2.2231 2.2231 2.2955 2.2955 2.3596 2.3596 3.0253 3.0253 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4476 0.6468 ( 4419 PWs) bands (ev): -26.4568 -26.4568 -26.3961 -26.3961 -14.7856 -14.7856 -14.0138 -14.0138 -11.6428 -11.6428 -11.5958 -11.5958 -10.1239 -10.1239 -9.7189 -9.7189 -9.6877 -9.6877 -9.0743 -9.0743 -8.3274 -8.3274 -8.1175 -8.1175 -7.5349 -7.5349 -5.7070 -5.7070 -0.2643 -0.2643 0.2318 0.2318 0.4058 0.4058 0.5277 0.5277 0.5604 0.5604 0.7914 0.7914 0.8137 0.8137 1.3427 1.3427 1.8452 1.8452 1.9766 1.9766 2.1289 2.1289 2.3038 2.3038 2.3612 2.3612 2.4592 2.4592 2.9350 2.9350 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 0.1449 0.1449 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 = 0.2000 0.4476-0.1294 ( 4415 PWs) bands (ev): -26.4469 -26.4469 -26.4062 -26.4062 -14.7978 -14.7978 -14.0032 -14.0032 -11.2548 -11.2548 -11.1833 -11.1833 -10.7658 -10.7658 -10.5763 -10.5763 -9.4831 -9.4831 -9.3458 -9.3458 -7.8428 -7.8428 -7.7355 -7.7355 -7.5204 -7.5204 -5.7175 -5.7175 -0.2122 -0.2122 0.3300 0.3300 0.4951 0.4951 0.5214 0.5214 0.7757 0.7757 0.7991 0.7991 1.1749 1.1749 1.2968 1.2968 1.3308 1.3308 1.6091 1.6091 1.8272 1.8272 1.8926 1.8926 2.5125 2.5125 2.5273 2.5273 3.1517 3.1517 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 0.3887 0.3887 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3681-0.1294 ( 4411 PWs) bands (ev): -26.5047 -26.5047 -26.3458 -26.3458 -15.2800 -15.2800 -13.0867 -13.0867 -11.5074 -11.5074 -11.3882 -11.3882 -10.5462 -10.5462 -10.3255 -10.3255 -9.3222 -9.3222 -9.1083 -9.1083 -8.7121 -8.7121 -8.4280 -8.4280 -8.0268 -8.0268 -3.8465 -3.8465 -0.5141 -0.5141 0.1320 0.1320 0.1618 0.1618 0.3247 0.3247 0.8013 0.8013 1.1127 1.1127 1.1431 1.1431 1.5780 1.5780 1.6678 1.6678 1.7703 1.7703 1.9378 1.9378 2.1395 2.1395 2.1738 2.1738 2.2850 2.2850 2.4142 2.4142 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 0.9766 0.9766 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3681 0.3881 ( 4430 PWs) bands (ev): -26.4985 -26.4985 -26.3519 -26.3519 -15.2879 -15.2879 -13.0812 -13.0812 -11.3618 -11.3618 -11.2247 -11.2247 -10.8228 -10.8228 -10.6410 -10.6410 -9.1090 -9.1090 -8.9671 -8.9671 -8.8323 -8.8323 -8.2337 -8.2337 -8.1527 -8.1527 -3.8539 -3.8539 -0.2215 -0.2215 0.0171 0.0171 0.1600 0.1600 0.2918 0.2918 1.0906 1.0906 1.1942 1.1942 1.2517 1.2517 1.4660 1.4660 1.5533 1.5533 1.6935 1.6935 1.7838 1.7838 2.0114 2.0114 2.0585 2.0585 2.2005 2.2005 2.3624 2.3624 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 0.9999 0.9999 0.9393 0.9393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3681-0.6468 ( 4423 PWs) bands (ev): -26.4946 -26.4946 -26.3557 -26.3557 -15.2927 -15.2927 -13.0778 -13.0778 -11.4676 -11.4676 -11.1007 -11.1007 -10.9472 -10.9472 -10.2060 -10.2060 -9.6111 -9.6111 -9.1017 -9.1017 -8.9694 -8.9694 -8.1016 -8.1016 -7.7976 -7.7976 -3.8583 -3.8583 -0.2066 -0.2066 -0.0497 -0.0497 0.4196 0.4196 0.4377 0.4377 0.8693 0.8693 1.1323 1.1323 1.1712 1.1712 1.4403 1.4403 1.5237 1.5237 1.6950 1.6950 1.7282 1.7282 1.8587 1.8587 2.1093 2.1093 2.3066 2.3066 2.3356 2.3356 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 0.9999 0.9999 0.9989 0.9989 0.0590 0.0590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1641-0.0000 ( 4415 PWs) bands (ev): -26.5268 -26.5268 -26.3226 -26.3226 -15.4449 -15.4449 -12.5140 -12.5140 -11.3783 -11.3783 -11.1697 -11.1697 -10.8194 -10.8194 -10.2241 -10.2241 -9.9047 -9.9047 -9.7658 -9.7658 -9.0642 -9.0642 -8.0367 -8.0367 -7.7402 -7.7402 -2.7175 -2.7175 -0.5841 -0.5841 -0.1999 -0.1999 -0.0800 -0.0800 0.3215 0.3215 0.4298 0.4298 1.0489 1.0489 1.2984 1.2984 1.4552 1.4552 1.5527 1.5527 1.6818 1.6818 1.9143 1.9143 1.9561 1.9561 2.2490 2.2490 2.3675 2.3675 2.5145 2.5145 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1641 0.2587 ( 4414 PWs) bands (ev): -26.5228 -26.5228 -26.3263 -26.3263 -15.4497 -15.4497 -12.5114 -12.5114 -11.3370 -11.3370 -11.1977 -11.1977 -10.7655 -10.7655 -10.7112 -10.7112 -9.9048 -9.9048 -9.0339 -9.0339 -8.9086 -8.9086 -8.1846 -8.1846 -8.0935 -8.0935 -2.7241 -2.7241 -0.4648 -0.4648 -0.2251 -0.2251 0.0329 0.0329 0.2944 0.2944 0.4306 0.4306 1.2284 1.2284 1.2642 1.2642 1.4890 1.4890 1.5379 1.5379 1.7583 1.7583 1.8940 1.8940 2.0348 2.0348 2.0518 2.0518 2.1391 2.1391 2.4632 2.4632 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 0.9901 0.9901 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1641 0.5175 ( 4428 PWs) bands (ev): -26.5164 -26.5164 -26.3323 -26.3323 -15.4576 -15.4576 -12.5074 -12.5074 -11.5721 -11.5721 -11.3293 -11.3293 -10.6592 -10.6592 -10.2417 -10.2417 -9.8966 -9.8966 -9.2254 -9.2254 -8.7194 -8.7194 -8.4191 -8.4191 -8.0797 -8.0797 -2.7337 -2.7337 -0.5625 -0.5625 0.1746 0.1746 0.2037 0.2037 0.2174 0.2174 0.5923 0.5923 0.8391 0.8391 1.2058 1.2058 1.4111 1.4111 1.6390 1.6390 1.7739 1.7739 1.8272 1.8272 1.9487 1.9487 2.0935 2.0935 2.2629 2.2629 2.2887 2.2887 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 0.9698 0.9698 0.3885 0.3885 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0796 0.2587 ( 4429 PWs) bands (ev): -26.4593 -26.4593 -26.3939 -26.3939 -14.7829 -14.7829 -14.0165 -14.0165 -11.2912 -11.2912 -11.2590 -11.2590 -10.7608 -10.7608 -10.7186 -10.7186 -8.9934 -8.9934 -8.9004 -8.9004 -8.2077 -8.2077 -8.1219 -8.1219 -7.5378 -7.5378 -5.7050 -5.7050 0.0012 0.0012 0.0890 0.0890 0.1492 0.1492 0.4330 0.4330 0.6930 0.6930 0.9303 0.9303 1.2275 1.2275 1.2830 1.2830 1.7934 1.7934 1.8020 1.8020 1.9048 1.9048 2.0398 2.0398 2.3634 2.3634 2.4287 2.4287 3.0630 3.0630 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 0.8838 0.8838 0.8024 0.8024 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0796 0.5175 ( 4426 PWs) bands (ev): -26.4530 -26.4530 -26.4000 -26.4000 -14.7902 -14.7902 -14.0098 -14.0098 -11.5153 -11.5153 -11.3869 -11.3869 -10.6107 -10.6107 -10.2790 -10.2790 -9.2609 -9.2609 -8.7191 -8.7191 -8.4275 -8.4275 -8.0682 -8.0682 -7.5305 -7.5305 -5.7111 -5.7111 -0.0839 -0.0839 0.1763 0.1763 0.2659 0.2659 0.5497 0.5497 0.6697 0.6697 0.8247 0.8247 1.0785 1.0785 1.1600 1.1600 1.6985 1.6985 1.9686 1.9686 2.0440 2.0440 2.2231 2.2231 2.2955 2.2955 2.3596 2.3596 3.0253 3.0253 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0796-0.0000 ( 4425 PWs) bands (ev): -26.4632 -26.4632 -26.3901 -26.3901 -14.7784 -14.7784 -14.0207 -14.0207 -11.3955 -11.3955 -11.1620 -11.1620 -10.8664 -10.8664 -10.2130 -10.2130 -9.7133 -9.7133 -9.0326 -9.0326 -8.0656 -8.0656 -7.7666 -7.7666 -7.5414 -7.5414 -5.7011 -5.7011 -0.1270 -0.1270 -0.0434 -0.0434 0.2803 0.2803 0.4726 0.4726 0.7135 0.7135 0.9007 0.9007 1.3058 1.3058 1.3683 1.3683 1.5737 1.5737 1.6799 1.6799 1.8247 1.8247 2.1154 2.1154 2.4525 2.4525 2.5491 2.5491 3.1157 3.1157 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 0.4331 0.4331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2835 0.3881 ( 4426 PWs) bands (ev): -26.4530 -26.4530 -26.4000 -26.4000 -14.7902 -14.7902 -14.0098 -14.0098 -11.5153 -11.5153 -11.3869 -11.3869 -10.6107 -10.6107 -10.2790 -10.2790 -9.2609 -9.2609 -8.7191 -8.7191 -8.4275 -8.4275 -8.0682 -8.0682 -7.5305 -7.5305 -5.7111 -5.7111 -0.0839 -0.0839 0.1762 0.1762 0.2659 0.2659 0.5497 0.5497 0.6697 0.6697 0.8247 0.8247 1.0785 1.0785 1.1600 1.1600 1.6985 1.6985 1.9686 1.9686 2.0440 2.0440 2.2231 2.2231 2.2955 2.2955 2.3596 2.3596 3.0253 3.0253 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2835 0.6468 ( 4419 PWs) bands (ev): -26.4568 -26.4568 -26.3961 -26.3961 -14.7856 -14.7856 -14.0138 -14.0138 -11.6428 -11.6428 -11.5958 -11.5958 -10.1239 -10.1239 -9.7189 -9.7189 -9.6877 -9.6877 -9.0743 -9.0743 -8.3274 -8.3274 -8.1175 -8.1175 -7.5349 -7.5349 -5.7070 -5.7070 -0.2643 -0.2643 0.2318 0.2318 0.4058 0.4058 0.5277 0.5277 0.5604 0.5604 0.7914 0.7914 0.8137 0.8137 1.3427 1.3427 1.8452 1.8452 1.9766 1.9766 2.1289 2.1289 2.3038 2.3038 2.3612 2.3612 2.4592 2.4592 2.9350 2.9350 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 0.1449 0.1449 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 = 0.4000 0.2835-0.1294 ( 4415 PWs) bands (ev): -26.4469 -26.4469 -26.4062 -26.4062 -14.7978 -14.7978 -14.0032 -14.0032 -11.2548 -11.2548 -11.1833 -11.1833 -10.7658 -10.7658 -10.5763 -10.5763 -9.4831 -9.4831 -9.3458 -9.3458 -7.8428 -7.8428 -7.7355 -7.7355 -7.5204 -7.5204 -5.7175 -5.7175 -0.2122 -0.2122 0.3300 0.3300 0.4951 0.4951 0.5214 0.5214 0.7757 0.7757 0.7991 0.7991 1.1749 1.1749 1.2968 1.2968 1.3308 1.3308 1.6091 1.6091 1.8272 1.8272 1.8926 1.8926 2.5125 2.5125 2.5273 2.5273 3.1517 3.1517 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 0.3887 0.3887 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4874 0.5175 ( 4432 PWs) bands (ev): -26.5008 -26.5008 -26.3494 -26.3494 -15.2847 -15.2847 -13.0832 -13.0832 -11.7064 -11.7064 -11.5307 -11.5307 -10.1981 -10.1981 -9.6976 -9.6976 -9.5864 -9.5864 -9.1439 -9.1439 -9.0848 -9.0848 -8.2980 -8.2980 -8.1364 -8.1364 -3.8504 -3.8504 -0.6205 -0.6205 0.3351 0.3351 0.4360 0.4360 0.5146 0.5146 0.5604 0.5604 0.7712 0.7712 1.0503 1.0503 1.6317 1.6317 1.6804 1.6804 1.7761 1.7761 2.0638 2.0638 2.0771 2.0771 2.1575 2.1575 2.3788 2.3788 2.4784 2.4784 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 0.9645 0.9645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4874 1.0349 ( 4423 PWs) bands (ev): -26.4946 -26.4946 -26.3557 -26.3557 -15.2927 -15.2927 -13.0778 -13.0778 -11.4675 -11.4675 -11.1007 -11.1007 -10.9472 -10.9472 -10.2060 -10.2060 -9.6111 -9.6111 -9.1017 -9.1017 -8.9694 -8.9694 -8.1016 -8.1016 -7.7976 -7.7976 -3.8583 -3.8583 -0.2066 -0.2066 -0.0497 -0.0497 0.4196 0.4196 0.4377 0.4377 0.8693 0.8693 1.1323 1.1323 1.1712 1.1712 1.4403 1.4403 1.5237 1.5237 1.6950 1.6950 1.7282 1.7282 1.8587 1.8587 2.1093 2.1093 2.3066 2.3066 2.3356 2.3356 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 0.9999 0.9999 0.9989 0.9989 0.0590 0.0590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4874-0.0000 ( 4422 PWs) bands (ev): -26.4908 -26.4908 -26.3595 -26.3595 -15.2977 -15.2977 -13.0745 -13.0745 -11.2529 -11.2529 -11.1834 -11.1834 -10.6465 -10.6465 -10.5364 -10.5364 -9.6979 -9.6979 -9.5357 -9.5357 -9.0960 -9.0960 -7.6868 -7.6868 -7.5864 -7.5864 -3.8631 -3.8631 -0.3165 -0.3165 0.3553 0.3553 0.3671 0.3671 0.6133 0.6133 0.6716 0.6716 1.2012 1.2012 1.2591 1.2591 1.2851 1.2851 1.3570 1.3570 1.5181 1.5181 1.7263 1.7263 1.8128 1.8128 1.8233 1.8233 2.3859 2.3859 2.3939 2.3939 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 0.9991 0.9991 0.6472 0.6472 0.4591 0.4591 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3283-0.0000 ( 4416 PWs) bands (ev): -26.5203 -26.5203 -26.3284 -26.3284 -15.4525 -15.4525 -12.5100 -12.5100 -11.7030 -11.7030 -11.5299 -11.5299 -10.0910 -10.0910 -9.9116 -9.9116 -9.7370 -9.7370 -9.7225 -9.7225 -9.0339 -9.0339 -8.3616 -8.3616 -8.0779 -8.0779 -2.7260 -2.7260 -0.7875 -0.7875 0.2514 0.2514 0.2903 0.2903 0.3641 0.3641 0.4233 0.4233 0.8169 0.8169 0.8345 0.8345 1.4217 1.4217 1.8046 1.8046 1.8626 1.8626 1.8734 1.8734 1.8894 1.8894 2.2741 2.2741 2.3997 2.3997 2.5106 2.5106 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 0.7700 0.7700 0.0451 0.0451 0.0209 0.0209 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3283 0.2587 ( 4428 PWs) bands (ev): -26.5164 -26.5164 -26.3323 -26.3323 -15.4576 -15.4576 -12.5074 -12.5074 -11.5721 -11.5721 -11.3293 -11.3293 -10.6592 -10.6592 -10.2417 -10.2417 -9.8966 -9.8966 -9.2254 -9.2254 -8.7194 -8.7194 -8.4191 -8.4191 -8.0797 -8.0797 -2.7337 -2.7337 -0.5625 -0.5625 0.1746 0.1746 0.2037 0.2037 0.2174 0.2174 0.5923 0.5923 0.8391 0.8391 1.2058 1.2058 1.4111 1.4111 1.6390 1.6390 1.7739 1.7739 1.8272 1.8272 1.9487 1.9487 2.0935 2.0935 2.2629 2.2629 2.2887 2.2887 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 0.9698 0.9698 0.3885 0.3885 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3283 0.5175 ( 4424 PWs) bands (ev): -26.5102 -26.5102 -26.3384 -26.3384 -15.4657 -15.4657 -12.5032 -12.5032 -11.3086 -11.3086 -11.2138 -11.2138 -10.7428 -10.7428 -10.5630 -10.5630 -9.8886 -9.8886 -9.4368 -9.4368 -9.2879 -9.2879 -7.8541 -7.8541 -7.7554 -7.7554 -2.7448 -2.7448 -0.1811 -0.1811 -0.0662 -0.0662 0.1655 0.1655 0.3201 0.3201 0.7335 0.7335 0.9826 0.9826 1.1234 1.1234 1.2903 1.2903 1.5555 1.5555 1.5844 1.5844 1.7225 1.7225 2.0044 2.0044 2.0238 2.0238 2.0603 2.0603 2.1824 2.1824 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1243 0.1294 ( 4411 PWs) bands (ev): -26.5047 -26.5047 -26.3458 -26.3458 -15.2800 -15.2800 -13.0867 -13.0867 -11.5074 -11.5074 -11.3882 -11.3882 -10.5462 -10.5462 -10.3255 -10.3255 -9.3222 -9.3222 -9.1083 -9.1083 -8.7121 -8.7121 -8.4280 -8.4280 -8.0268 -8.0268 -3.8465 -3.8465 -0.5141 -0.5141 0.1320 0.1320 0.1618 0.1618 0.3247 0.3247 0.8013 0.8013 1.1127 1.1127 1.1431 1.1431 1.5780 1.5780 1.6678 1.6678 1.7703 1.7703 1.9378 1.9378 2.1395 2.1395 2.1738 2.1738 2.2850 2.2850 2.4142 2.4142 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 0.9766 0.9766 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1243 0.3881 ( 4430 PWs) bands (ev): -26.4985 -26.4985 -26.3519 -26.3519 -15.2879 -15.2879 -13.0812 -13.0812 -11.3618 -11.3618 -11.2247 -11.2247 -10.8228 -10.8228 -10.6410 -10.6410 -9.1090 -9.1090 -8.9671 -8.9671 -8.8323 -8.8323 -8.2337 -8.2337 -8.1527 -8.1527 -3.8539 -3.8539 -0.2215 -0.2215 0.0171 0.0171 0.1600 0.1600 0.2918 0.2918 1.0906 1.0906 1.1942 1.1942 1.2517 1.2517 1.4660 1.4660 1.5533 1.5533 1.6935 1.6935 1.7838 1.7838 2.0114 2.0114 2.0585 2.0585 2.2005 2.2005 2.3624 2.3624 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 0.9999 0.9999 0.9393 0.9393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1243 0.6468 ( 4423 PWs) bands (ev): -26.4946 -26.4946 -26.3557 -26.3557 -15.2927 -15.2927 -13.0778 -13.0778 -11.4676 -11.4676 -11.1007 -11.1007 -10.9472 -10.9472 -10.2060 -10.2060 -9.6111 -9.6111 -9.1017 -9.1017 -8.9694 -8.9694 -8.1016 -8.1016 -7.7976 -7.7976 -3.8583 -3.8583 -0.2066 -0.2066 -0.0497 -0.0497 0.4196 0.4196 0.4377 0.4377 0.8693 0.8693 1.1323 1.1323 1.1712 1.1712 1.4403 1.4403 1.5237 1.5237 1.6950 1.6950 1.7282 1.7282 1.8587 1.8587 2.1093 2.1093 2.3066 2.3066 2.3356 2.3356 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 0.9999 0.9999 0.9989 0.9989 0.0590 0.0590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.8210 ev ! total energy = -237.50751343 Ry Harris-Foulkes estimate = -237.50751343 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.88744834 Ry hartree contribution = 65.35794994 Ry xc contribution = -54.95582383 Ry ewald contribution = -154.02151612 Ry smearing contrib. (-TS) = -0.00067507 Ry convergence has been achieved in 17 iterations Writing output data file KN3.save init_run : 2.20s CPU 2.31s WALL ( 1 calls) electrons : 86.08s CPU 87.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 2.03s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 71.38s CPU 72.45s WALL ( 17 calls) sum_band : 13.57s CPU 13.77s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.09s CPU 0.09s WALL ( 18 calls) newd : 0.93s CPU 0.95s WALL ( 18 calls) mix_rho : 0.08s CPU 0.07s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 1365 calls) cegterg : 68.69s CPU 69.55s WALL ( 663 calls) Called by sum_band: sum_band:bec : 1.86s CPU 1.88s WALL ( 663 calls) addusdens : 0.67s CPU 0.68s WALL ( 17 calls) Called by *egterg: h_psi : 48.67s CPU 49.27s WALL ( 2486 calls) s_psi : 2.07s CPU 2.16s WALL ( 2486 calls) g_psi : 0.06s CPU 0.08s WALL ( 1784 calls) cdiaghg : 14.14s CPU 14.21s WALL ( 2447 calls) cegterg:over : 1.78s CPU 1.73s WALL ( 1784 calls) cegterg:upda : 1.44s CPU 1.49s WALL ( 1784 calls) cegterg:last : 0.56s CPU 0.59s WALL ( 663 calls) cdiaghg:chol : 0.93s CPU 0.84s WALL ( 2447 calls) cdiaghg:inve : 0.48s CPU 0.49s WALL ( 2447 calls) cdiaghg:para : 0.84s CPU 0.83s WALL ( 4894 calls) Called by h_psi: h_psi:vloc : 43.03s CPU 43.54s WALL ( 2486 calls) h_psi:vnl : 5.52s CPU 5.60s WALL ( 2486 calls) add_vuspsi : 2.72s CPU 2.63s WALL ( 2486 calls) General routines calbec : 3.81s CPU 4.03s WALL ( 3149 calls) fft : 0.19s CPU 0.20s WALL ( 542 calls) ffts : 0.03s CPU 0.03s WALL ( 140 calls) fftw : 48.62s CPU 49.40s WALL ( 445496 calls) interpolate : 0.09s CPU 0.09s WALL ( 140 calls) Parallel routines fft_scatter : 17.14s CPU 17.44s WALL ( 446178 calls) PWSCF : 1m31.36s CPU 1m34.05s WALL This run was terminated on: 19:38: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=