Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:31 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 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 43 23 7 2493 999 162 Max 44 24 8 2496 1022 168 Sum 1553 841 255 89807 36411 5977 bravais-lattice index = 14 lattice parameter (alat) = 7.1186 a.u. unit-cell volume = 924.2891 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 7.118598 celldm(2)= 1.190603 celldm(3)= 2.243695 celldm(4)= 0.282844 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.190603 0.000000 ) a(3) = ( 0.000000 0.634615 2.152076 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.839911 -0.247677 ) b(3) = ( 0.000000 0.000000 0.464668 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 S 6.00 32.06500 S( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1548892), wk = 0.0185185 k( 3) = ( 0.0000000 0.1399851 -0.0412795), wk = 0.0185185 k( 4) = ( 0.0000000 0.1399851 0.1136097), wk = 0.0185185 k( 5) = ( 0.0000000 0.1399851 -0.1961687), wk = 0.0185185 k( 6) = ( 0.0000000 0.2799703 -0.0825590), wk = 0.0185185 k( 7) = ( 0.0000000 0.2799703 0.0723301), wk = 0.0185185 k( 8) = ( 0.0000000 0.2799703 -0.2374482), wk = 0.0185185 k( 9) = ( 0.0000000 -0.4199554 0.1238386), wk = 0.0092593 k( 10) = ( 0.0000000 -0.4199554 0.2787278), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0000000 0.1548892), wk = 0.0185185 k( 13) = ( 0.1666667 0.1399851 -0.0412795), wk = 0.0185185 k( 14) = ( 0.1666667 0.1399851 0.1136097), wk = 0.0185185 k( 15) = ( 0.1666667 0.1399851 -0.1961687), wk = 0.0185185 k( 16) = ( 0.1666667 0.2799703 -0.0825590), wk = 0.0185185 k( 17) = ( 0.1666667 0.2799703 0.0723301), wk = 0.0185185 k( 18) = ( 0.1666667 0.2799703 -0.2374482), wk = 0.0185185 k( 19) = ( 0.1666667 -0.4199554 0.1238386), wk = 0.0185185 k( 20) = ( 0.1666667 -0.4199554 0.2787278), wk = 0.0185185 k( 21) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 -0.0000000 0.1548892), wk = 0.0185185 k( 23) = ( 0.3333333 0.1399851 -0.0412795), wk = 0.0185185 k( 24) = ( 0.3333333 0.1399851 0.1136097), wk = 0.0185185 k( 25) = ( 0.3333333 0.1399851 -0.1961687), wk = 0.0185185 k( 26) = ( 0.3333333 0.2799703 -0.0825590), wk = 0.0185185 k( 27) = ( 0.3333333 0.2799703 0.0723301), wk = 0.0185185 k( 28) = ( 0.3333333 0.2799703 -0.2374482), wk = 0.0185185 k( 29) = ( 0.3333333 -0.4199554 0.1238386), wk = 0.0185185 k( 30) = ( 0.3333333 -0.4199554 0.2787278), wk = 0.0185185 k( 31) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 0.0000000 0.1548892), wk = 0.0185185 k( 33) = ( -0.5000000 0.1399851 -0.0412795), wk = 0.0185185 k( 34) = ( -0.5000000 0.1399851 0.1136097), wk = 0.0185185 k( 35) = ( -0.5000000 0.1399851 -0.1961687), wk = 0.0185185 k( 36) = ( -0.5000000 0.2799703 -0.0825590), wk = 0.0185185 k( 37) = ( -0.5000000 0.2799703 0.0723301), wk = 0.0185185 k( 38) = ( -0.5000000 0.2799703 -0.2374482), wk = 0.0185185 k( 39) = ( -0.5000000 -0.4199554 0.1238386), wk = 0.0092593 k( 40) = ( -0.5000000 -0.4199554 0.2787278), wk = 0.0185185 k( 41) = ( 0.1666667 -0.0000000 -0.1548892), wk = 0.0185185 k( 42) = ( 0.1666667 -0.1399851 0.0412795), wk = 0.0185185 k( 43) = ( 0.1666667 -0.1399851 -0.1136097), wk = 0.0185185 k( 44) = ( 0.1666667 -0.1399851 0.1961687), wk = 0.0185185 k( 45) = ( 0.1666667 -0.2799703 0.0825590), wk = 0.0185185 k( 46) = ( 0.1666667 -0.2799703 -0.0723301), wk = 0.0185185 k( 47) = ( 0.1666667 -0.2799703 0.2374482), wk = 0.0185185 k( 48) = ( 0.1666667 0.4199554 -0.2787278), wk = 0.0185185 k( 49) = ( 0.3333333 -0.0000000 -0.1548892), wk = 0.0185185 k( 50) = ( 0.3333333 -0.1399851 0.0412795), wk = 0.0185185 k( 51) = ( 0.3333333 -0.1399851 -0.1136097), wk = 0.0185185 k( 52) = ( 0.3333333 -0.1399851 0.1961687), wk = 0.0185185 k( 53) = ( 0.3333333 -0.2799703 0.0825590), wk = 0.0185185 k( 54) = ( 0.3333333 -0.2799703 -0.0723301), wk = 0.0185185 k( 55) = ( 0.3333333 -0.2799703 0.2374482), wk = 0.0185185 k( 56) = ( 0.3333333 0.4199554 -0.2787278), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 15) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 18) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 23) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 31) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 33) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 34) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 36) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 37) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 39) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 41) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0185185 k( 42) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 43) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 44) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 45) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 46) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 48) = ( 0.1666667 0.5000000 -0.3333333), wk = 0.0185185 k( 49) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0185185 k( 50) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0185185 k( 51) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 53) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 54) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185 k( 55) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 56) = ( 0.3333333 0.5000000 -0.3333333), wk = 0.0185185 Dense grid: 89807 G-vectors FFT dimensions: ( 45, 50, 96) Smooth grid: 36411 G-vectors FFT dimensions: ( 32, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 264, 52) NL pseudopotentials 0.39 Mb ( 132, 192) Each V/rho on FFT grid 0.10 Mb ( 6750) Each G-vector array 0.02 Mb ( 2496) G-vector shells 0.02 Mb ( 2489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 264, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.30 Mb ( 192, 2, 52) Arrays for rho mixing 0.82 Mb ( 6750, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 43.99984, renormalised to 44.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 32.7 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 9.9 secs total energy = -164.53881767 Ry Harris-Foulkes estimate = -165.45412467 Ry estimated scf accuracy < 1.25017819 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 3.0 total cpu time spent up to now is 17.3 secs total energy = -164.72965590 Ry Harris-Foulkes estimate = -165.65210045 Ry estimated scf accuracy < 2.05461875 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 2.0 total cpu time spent up to now is 23.1 secs total energy = -165.12681460 Ry Harris-Foulkes estimate = -165.13269718 Ry estimated scf accuracy < 0.01316850 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-05, avg # of iterations = 3.4 total cpu time spent up to now is 30.8 secs total energy = -165.13515377 Ry Harris-Foulkes estimate = -165.13721026 Ry estimated scf accuracy < 0.00447442 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.0 total cpu time spent up to now is 36.5 secs total energy = -165.13578188 Ry Harris-Foulkes estimate = -165.13581787 Ry estimated scf accuracy < 0.00013350 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 3.0 total cpu time spent up to now is 43.0 secs total energy = -165.13581064 Ry Harris-Foulkes estimate = -165.13581122 Ry estimated scf accuracy < 0.00000497 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 2.2 total cpu time spent up to now is 48.9 secs total energy = -165.13581177 Ry Harris-Foulkes estimate = -165.13581181 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-10, avg # of iterations = 2.9 total cpu time spent up to now is 55.5 secs total energy = -165.13581183 Ry Harris-Foulkes estimate = -165.13581184 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-11, avg # of iterations = 2.7 total cpu time spent up to now is 61.6 secs total energy = -165.13581183 Ry Harris-Foulkes estimate = -165.13581184 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-11, avg # of iterations = 2.0 total cpu time spent up to now is 67.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4589 PWs) bands (ev): -17.2085 -17.2085 -17.1031 -17.1031 -11.6082 -11.6082 -11.3962 -11.3962 -9.7745 -9.7745 -9.4443 -9.4443 -4.1005 -4.1005 -3.9833 -3.9833 -3.9485 -3.9485 -3.4468 -3.4468 -2.2679 -2.2679 -1.5861 -1.5861 -1.5769 -1.5769 -1.5652 -1.5652 0.2598 0.2598 1.3667 1.3667 1.6134 1.6134 2.0193 2.0193 2.4303 2.4303 2.4427 2.4427 2.8746 2.8746 2.8984 2.8984 6.2567 6.2567 6.4435 6.4435 6.7240 6.7240 7.5649 7.5649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1549 ( 4569 PWs) bands (ev): -17.1829 -17.1829 -17.1302 -17.1302 -11.5506 -11.5506 -11.4446 -11.4446 -9.7050 -9.7050 -9.5409 -9.5409 -4.0010 -4.0010 -3.9455 -3.9455 -3.8651 -3.8651 -3.5792 -3.5792 -2.2507 -2.2507 -2.0085 -2.0085 -1.5042 -1.5042 -1.3888 -1.3888 0.5496 0.5496 1.1222 1.1222 1.7911 1.7911 2.1147 2.1147 2.2454 2.2454 2.3385 2.3385 2.8796 2.8796 2.8858 2.8858 6.4574 6.4574 6.4842 6.4842 6.6640 6.6640 7.1913 7.1913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1400-0.0413 ( 4565 PWs) bands (ev): -17.1775 -17.1775 -17.0792 -17.0792 -11.6714 -11.6714 -11.4827 -11.4827 -9.8041 -9.8041 -9.5522 -9.5522 -3.9095 -3.9095 -3.8825 -3.8825 -3.8280 -3.8280 -3.6320 -3.6320 -2.2391 -2.2391 -1.5234 -1.5234 -1.4955 -1.4955 -1.4463 -1.4463 0.6206 0.6206 1.0732 1.0732 1.8745 1.8745 2.0923 2.0923 2.4000 2.4000 2.4458 2.4458 2.7913 2.7913 2.8132 2.8132 6.1314 6.1314 6.3862 6.3862 6.4910 6.4910 7.3372 7.3372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1400 0.1136 ( 4569 PWs) bands (ev): -17.1596 -17.1596 -17.0982 -17.0982 -11.6198 -11.6198 -11.5245 -11.5245 -9.8291 -9.8291 -9.5439 -9.5439 -4.1530 -4.1530 -3.7554 -3.7554 -3.7306 -3.7306 -3.4803 -3.4803 -2.1867 -2.1867 -1.9089 -1.9089 -1.4994 -1.4994 -1.2739 -1.2739 0.4875 0.4875 1.3923 1.3923 1.9576 1.9576 2.0810 2.0810 2.1721 2.1721 2.4078 2.4078 2.7645 2.7645 2.8378 2.8378 6.2347 6.2347 6.4664 6.4664 6.6456 6.6457 6.9333 6.9333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1400-0.1962 ( 4563 PWs) bands (ev): -17.1476 -17.1476 -17.1106 -17.1106 -11.6192 -11.6192 -11.5257 -11.5257 -9.7063 -9.7063 -9.6719 -9.6719 -4.1295 -4.1295 -3.8067 -3.8067 -3.6684 -3.6684 -3.4917 -3.4917 -2.2347 -2.2347 -1.8909 -1.8909 -1.3945 -1.3945 -1.3910 -1.3910 0.7342 0.7342 1.1002 1.1002 1.8646 1.8646 2.1616 2.1616 2.3059 2.3059 2.3748 2.3748 2.7463 2.7463 2.8396 2.8396 6.2667 6.2667 6.3315 6.3315 6.5201 6.5201 7.1231 7.1231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2800-0.0826 ( 4581 PWs) bands (ev): -17.1133 -17.1133 -17.0297 -17.0297 -11.8140 -11.8140 -11.6693 -11.6693 -9.8187 -9.8187 -9.7164 -9.7164 -4.4818 -4.4818 -3.6892 -3.6892 -3.6157 -3.6157 -3.1854 -3.1854 -1.7833 -1.7833 -1.3827 -1.3827 -1.3703 -1.3703 -1.0034 -1.0034 0.4745 0.4745 1.2222 1.2222 2.1286 2.1286 2.1878 2.1878 2.2461 2.2461 2.4501 2.4501 2.6448 2.6448 2.6489 2.6489 6.0270 6.0270 6.0583 6.0583 6.2175 6.2175 6.9037 6.9037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2800 0.0723 ( 4557 PWs) bands (ev): -17.0992 -17.0992 -17.0447 -17.0447 -11.7736 -11.7736 -11.6982 -11.6982 -9.8812 -9.8812 -9.6766 -9.6766 -4.1590 -4.1590 -4.0367 -4.0367 -3.4985 -3.4985 -3.3132 -3.3132 -1.6625 -1.6625 -1.5240 -1.5240 -1.4213 -1.4213 -0.9559 -0.9559 0.7970 0.7970 1.0164 1.0164 1.9711 1.9711 2.2238 2.2238 2.2546 2.2546 2.4304 2.4304 2.6425 2.6425 2.7348 2.7348 5.9483 5.9483 6.1906 6.1906 6.3744 6.3744 6.6839 6.6839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2800-0.2374 ( 4555 PWs) bands (ev): -17.0866 -17.0866 -17.0576 -17.0576 -11.7716 -11.7716 -11.7019 -11.7019 -9.8277 -9.8277 -9.7244 -9.7244 -4.5329 -4.5329 -3.5649 -3.5649 -3.5437 -3.5437 -3.2565 -3.2565 -1.7554 -1.7554 -1.4670 -1.4670 -1.2779 -1.2779 -1.1718 -1.1718 0.4309 0.4309 1.4607 1.4607 2.0628 2.0628 2.0708 2.0708 2.3531 2.3531 2.3840 2.3840 2.5974 2.5974 2.6930 2.6930 5.8706 5.8706 6.2345 6.2345 6.3097 6.3097 6.7765 6.7765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4200 0.1238 ( 4574 PWs) bands (ev): -17.0799 -17.0799 -17.0041 -17.0041 -11.8916 -11.8916 -11.7680 -11.7680 -9.8070 -9.8070 -9.7787 -9.7787 -4.7503 -4.7503 -3.6329 -3.6329 -3.5547 -3.5547 -3.0020 -3.0020 -1.4471 -1.4471 -1.3358 -1.3358 -1.1347 -1.1347 -0.5880 -0.5880 0.1036 0.1036 1.5164 1.5164 1.8331 1.8331 2.1830 2.1830 2.3579 2.3579 2.4133 2.4133 2.5136 2.5136 2.5555 2.5555 5.8034 5.8034 6.0935 6.0935 6.1738 6.1738 6.7948 6.7948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4200 0.2787 ( 4569 PWs) bands (ev): -17.0614 -17.0614 -17.0236 -17.0236 -11.8550 -11.8550 -11.7930 -11.7930 -9.8137 -9.8137 -9.7997 -9.7997 -4.4975 -4.4975 -3.9235 -3.9235 -3.4490 -3.4490 -3.1435 -3.1435 -1.4140 -1.4140 -1.3627 -1.3627 -1.0296 -1.0296 -0.7596 -0.7596 0.4853 0.4853 1.1763 1.1763 1.9168 1.9168 2.1891 2.1891 2.3019 2.3019 2.4227 2.4227 2.5702 2.5702 2.5778 2.5778 5.8304 5.8304 5.9785 5.9785 6.3619 6.3619 6.6796 6.6796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 4563 PWs) bands (ev): -17.1769 -17.1769 -17.0849 -17.0849 -11.5813 -11.5813 -11.3957 -11.3957 -9.7463 -9.7463 -9.4663 -9.4663 -4.0544 -4.0544 -3.9865 -3.9865 -3.9315 -3.9315 -3.4407 -3.4407 -2.2761 -2.2761 -1.9653 -1.9653 -1.7719 -1.7719 -1.6166 -1.6166 0.2717 0.2717 1.3065 1.3065 1.6063 1.6063 2.1695 2.1695 2.3654 2.3654 2.4766 2.4766 2.7630 2.7630 2.7664 2.7664 6.1675 6.1675 6.3063 6.3063 6.7965 6.7965 7.4617 7.4617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1549 ( 4549 PWs) bands (ev): -17.1544 -17.1544 -17.1085 -17.1085 -11.5316 -11.5316 -11.4387 -11.4387 -9.6860 -9.6860 -9.5467 -9.5467 -3.9751 -3.9751 -3.9369 -3.9369 -3.8609 -3.8609 -3.5711 -3.5711 -2.2639 -2.2639 -2.0685 -2.0685 -1.8408 -1.8408 -1.6140 -1.6140 0.5458 0.5458 1.0724 1.0724 1.8113 1.8113 2.1887 2.1887 2.2585 2.2585 2.3964 2.3964 2.7529 2.7529 2.7601 2.7601 6.3235 6.3235 6.3629 6.3629 6.7577 6.7577 7.1553 7.1553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1400-0.0413 ( 4559 PWs) bands (ev): -17.1466 -17.1466 -17.0608 -17.0608 -11.6447 -11.6447 -11.4789 -11.4789 -9.7798 -9.7798 -9.5672 -9.5672 -3.9228 -3.9228 -3.8496 -3.8496 -3.7917 -3.7917 -3.6354 -3.6354 -2.2660 -2.2660 -1.8889 -1.8889 -1.6835 -1.6835 -1.4995 -1.4995 0.6251 0.6251 1.0617 1.0617 1.8330 1.8330 2.2173 2.2173 2.2991 2.2991 2.4686 2.4686 2.6711 2.6711 2.7086 2.7086 6.0423 6.0423 6.2905 6.2905 6.5822 6.5822 7.2529 7.2529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1400 0.1136 ( 4552 PWs) bands (ev): -17.1309 -17.1309 -17.0773 -17.0773 -11.6000 -11.6000 -11.5165 -11.5165 -9.8014 -9.8014 -9.5575 -9.5575 -4.1172 -4.1172 -3.7579 -3.7579 -3.7215 -3.7215 -3.4902 -3.4902 -2.2073 -2.2073 -1.9946 -1.9946 -1.8434 -1.8434 -1.4470 -1.4470 0.4954 0.4954 1.3231 1.3231 1.9483 1.9483 2.1018 2.1018 2.2617 2.2617 2.4259 2.4259 2.5995 2.5995 2.7544 2.7544 6.1476 6.1476 6.3430 6.3430 6.7215 6.7215 6.8878 6.8878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1400-0.1962 ( 4554 PWs) bands (ev): -17.1204 -17.1204 -17.0881 -17.0881 -11.5996 -11.5996 -11.5173 -11.5173 -9.6985 -9.6985 -9.6647 -9.6647 -4.0786 -4.0786 -3.7981 -3.7981 -3.6716 -3.6716 -3.5224 -3.5224 -2.2770 -2.2770 -1.9647 -1.9647 -1.6967 -1.6967 -1.5997 -1.5997 0.7257 0.7257 1.0695 1.0695 1.8811 1.8811 2.2136 2.2136 2.3467 2.3467 2.3715 2.3715 2.5835 2.5835 2.7587 2.7587 6.1325 6.1325 6.3959 6.3959 6.4525 6.4525 7.0764 7.0764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2800-0.0826 ( 4574 PWs) bands (ev): -17.0839 -17.0839 -17.0109 -17.0109 -11.7871 -11.7871 -11.6591 -11.6591 -9.8036 -9.8036 -9.7204 -9.7204 -4.4123 -4.4123 -3.7142 -3.7142 -3.6236 -3.6236 -3.2163 -3.2163 -1.9504 -1.9504 -1.7476 -1.7476 -1.4074 -1.4074 -1.0422 -1.0422 0.4817 0.4817 1.1940 1.1940 2.0421 2.0421 2.1493 2.1493 2.2320 2.2320 2.3589 2.3589 2.6087 2.6087 2.6505 2.6505 5.9062 5.9062 6.1711 6.1711 6.2060 6.2060 6.8304 6.8304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2800 0.0723 ( 4555 PWs) bands (ev): -17.0715 -17.0715 -17.0239 -17.0239 -11.7521 -11.7521 -11.6858 -11.6858 -9.8574 -9.8574 -9.6830 -9.6830 -4.1453 -4.1453 -4.0233 -4.0233 -3.4948 -3.4948 -3.3272 -3.3272 -1.8882 -1.8882 -1.7618 -1.7618 -1.5081 -1.5081 -1.0181 -1.0181 0.7702 0.7702 0.9797 0.9797 1.9422 1.9422 2.1960 2.1960 2.3068 2.3068 2.3332 2.3332 2.5398 2.5398 2.7035 2.7035 5.9556 5.9556 6.1670 6.1670 6.4020 6.4020 6.6091 6.6091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2800-0.2374 ( 4566 PWs) bands (ev): -17.0606 -17.0606 -17.0351 -17.0351 -11.7505 -11.7505 -11.6886 -11.6886 -9.8146 -9.8146 -9.7219 -9.7219 -4.4649 -4.4649 -3.6154 -3.6154 -3.5411 -3.5411 -3.2787 -3.2787 -1.9481 -1.9481 -1.7534 -1.7534 -1.3283 -1.3283 -1.2461 -1.2461 0.4230 0.4230 1.3709 1.3709 2.0161 2.0161 2.1560 2.1560 2.2934 2.2934 2.3559 2.3559 2.4998 2.4998 2.6777 2.6777 5.8949 5.8949 6.1567 6.1567 6.2988 6.2988 6.7264 6.7264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4200 0.1238 ( 4564 PWs) bands (ev): -17.0513 -17.0513 -16.9851 -16.9851 -11.8644 -11.8644 -11.7546 -11.7546 -9.7974 -9.7974 -9.7784 -9.7784 -4.6669 -4.6669 -3.6580 -3.6580 -3.5829 -3.5829 -3.0458 -3.0458 -1.7620 -1.7620 -1.6960 -1.6960 -1.0317 -1.0317 -0.6283 -0.6283 0.1308 0.1308 1.4295 1.4295 1.7862 1.7862 2.1456 2.1456 2.2042 2.2042 2.3586 2.3586 2.5009 2.5009 2.6360 2.6360 5.8074 5.8074 6.0946 6.0946 6.1726 6.1726 6.7103 6.7103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4200 0.2787 ( 4572 PWs) bands (ev): -17.0351 -17.0351 -17.0020 -17.0020 -11.8328 -11.8328 -11.7778 -11.7778 -9.8030 -9.8030 -9.7929 -9.7929 -4.4480 -4.4480 -3.9487 -3.9487 -3.4437 -3.4437 -3.1682 -3.1682 -1.7408 -1.7408 -1.7067 -1.7067 -0.9645 -0.9645 -0.7594 -0.7594 0.4593 0.4593 1.1077 1.1077 1.9004 1.9004 2.1577 2.1577 2.2516 2.2516 2.3134 2.3134 2.5252 2.5252 2.5935 2.5935 5.8781 5.8781 6.0141 6.0141 6.3142 6.3142 6.6133 6.6133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4523 PWs) bands (ev): -17.1072 -17.1072 -17.0532 -17.0532 -11.5163 -11.5163 -11.4066 -11.4066 -9.6802 -9.6802 -9.5263 -9.5263 -3.9825 -3.9825 -3.9129 -3.9129 -3.8997 -3.8997 -3.4339 -3.4339 -2.6022 -2.6022 -2.4658 -2.4658 -1.9289 -1.9289 -1.7320 -1.7320 0.3895 0.3895 1.0589 1.0589 1.7096 1.7096 2.2149 2.2149 2.2226 2.2226 2.2491 2.2491 2.5309 2.5309 2.6154 2.6154 6.1480 6.1480 6.2446 6.2446 6.9460 6.9460 7.2424 7.2424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1549 ( 4546 PWs) bands (ev): -17.0939 -17.0939 -17.0669 -17.0669 -11.4881 -11.4881 -11.4333 -11.4333 -9.6450 -9.6450 -9.5683 -9.5683 -3.9448 -3.9448 -3.9195 -3.9195 -3.7730 -3.7730 -3.5291 -3.5291 -2.5289 -2.5289 -2.4738 -2.4738 -2.0502 -2.0502 -1.8771 -1.8771 0.6100 0.6100 0.9590 0.9590 1.8766 1.8766 2.1495 2.1495 2.2383 2.2383 2.3033 2.3033 2.4891 2.4891 2.5349 2.5349 6.2302 6.2302 6.2751 6.2751 6.8986 6.8986 7.0847 7.0847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1400-0.0413 ( 4545 PWs) bands (ev): -17.0787 -17.0787 -17.0283 -17.0283 -11.5808 -11.5808 -11.4823 -11.4823 -9.7249 -9.7249 -9.6094 -9.6094 -3.9007 -3.9007 -3.7688 -3.7688 -3.7180 -3.7180 -3.6510 -3.6510 -2.5362 -2.5362 -2.4780 -2.4780 -1.8130 -1.8130 -1.6135 -1.6135 0.7035 0.7035 1.0256 1.0256 1.7699 1.7699 2.1126 2.1126 2.1432 2.1432 2.1814 2.1814 2.5230 2.5230 2.6174 2.6174 6.0448 6.0448 6.2262 6.2262 6.7611 6.7611 7.0728 7.0728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1400 0.1136 ( 4550 PWs) bands (ev): -17.0693 -17.0693 -17.0380 -17.0380 -11.5555 -11.5555 -11.5061 -11.5061 -9.7370 -9.7370 -9.6002 -9.6002 -3.9909 -3.9909 -3.7429 -3.7429 -3.7129 -3.7129 -3.5333 -3.5333 -2.4789 -2.4789 -2.4569 -2.4569 -1.9548 -1.9548 -1.6725 -1.6725 0.5807 0.5807 1.1341 1.1341 1.9482 1.9482 2.0428 2.0428 2.1825 2.1825 2.2441 2.2441 2.4549 2.4549 2.6169 2.6169 6.0760 6.0760 6.2354 6.2354 6.8141 6.8141 6.8929 6.8929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1400-0.1962 ( 4549 PWs) bands (ev): -17.0632 -17.0632 -17.0442 -17.0442 -11.5553 -11.5553 -11.5062 -11.5062 -9.6820 -9.6820 -9.6578 -9.6578 -3.9206 -3.9206 -3.7714 -3.7714 -3.6880 -3.6880 -3.5682 -3.5682 -2.5265 -2.5265 -2.4255 -2.4255 -1.8773 -1.8773 -1.8238 -1.8238 0.7548 0.7548 1.0141 1.0141 1.9067 1.9067 2.1012 2.1012 2.2001 2.2001 2.2424 2.2424 2.4739 2.4739 2.5942 2.5942 6.0486 6.0486 6.2121 6.2121 6.7078 6.7078 6.9971 6.9971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2800-0.0826 ( 4546 PWs) bands (ev): -17.0197 -17.0197 -16.9769 -16.9769 -11.7246 -11.7246 -11.6474 -11.6474 -9.7744 -9.7744 -9.7331 -9.7331 -4.2176 -4.2176 -3.8025 -3.8025 -3.5943 -3.5943 -3.3193 -3.3193 -2.3786 -2.3786 -2.2990 -2.2990 -1.3592 -1.3592 -1.1390 -1.1390 0.5569 0.5569 1.0897 1.0897 1.8332 1.8332 1.8939 1.8939 2.0266 2.0266 2.1722 2.1722 2.6192 2.6192 2.6789 2.6789 5.8601 5.8601 6.1077 6.1077 6.4315 6.4315 6.7248 6.7248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2800 0.0723 ( 4557 PWs) bands (ev): -17.0124 -17.0124 -16.9845 -16.9845 -11.7048 -11.7048 -11.6652 -11.6652 -9.8040 -9.8040 -9.7069 -9.7069 -4.0845 -4.0845 -3.9854 -3.9854 -3.4857 -3.4857 -3.3683 -3.3683 -2.3810 -2.3810 -2.3191 -2.3191 -1.3981 -1.3981 -1.1328 -1.1328 0.7702 0.7702 0.9418 0.9418 1.8026 1.8026 1.9231 1.9231 2.0745 2.0745 2.1824 2.1824 2.5576 2.5576 2.6516 2.6516 5.9369 5.9369 6.1149 6.1149 6.5253 6.5253 6.6031 6.6031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2800-0.2374 ( 4569 PWs) bands (ev): -17.0059 -17.0059 -16.9910 -16.9910 -11.7039 -11.7039 -11.6663 -11.6663 -9.7841 -9.7841 -9.7268 -9.7268 -4.2669 -4.2669 -3.7487 -3.7487 -3.5105 -3.5105 -3.3463 -3.3463 -2.3690 -2.3690 -2.3154 -2.3154 -1.3244 -1.3244 -1.3025 -1.3025 0.4667 0.4667 1.1038 1.1038 1.8539 1.8539 2.0272 2.0272 2.2023 2.2023 2.2358 2.2358 2.5099 2.5099 2.6322 2.6322 5.8421 5.8421 6.0096 6.0096 6.4903 6.4903 6.7091 6.7091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4200 0.1238 ( 4572 PWs) bands (ev): -16.9891 -16.9891 -16.9503 -16.9503 -11.8023 -11.8023 -11.7355 -11.7355 -9.7826 -9.7826 -9.7785 -9.7785 -4.4342 -4.4342 -3.8336 -3.8336 -3.5290 -3.5290 -3.1784 -3.1784 -2.2649 -2.2649 -2.2196 -2.2196 -0.9321 -0.9321 -0.7341 -0.7341 0.2573 0.2573 1.0828 1.0828 1.6757 1.6757 1.8635 1.8635 1.9808 1.9808 2.2609 2.2609 2.6007 2.6007 2.6836 2.6836 5.7664 5.7664 6.0192 6.0192 6.3834 6.3834 6.6182 6.6182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4200 0.2787 ( 4569 PWs) bands (ev): -16.9796 -16.9796 -16.9601 -16.9601 -11.7845 -11.7845 -11.7511 -11.7511 -9.7851 -9.7851 -9.7807 -9.7807 -4.3077 -4.3077 -4.0099 -4.0099 -3.4145 -3.4145 -3.2325 -3.2325 -2.2975 -2.2975 -2.2534 -2.2534 -0.8975 -0.8975 -0.7875 -0.7875 0.4896 0.4896 0.9630 0.9630 1.7129 1.7129 1.8613 1.8613 2.1098 2.1098 2.2021 2.2021 2.5100 2.5100 2.5830 2.5830 5.8910 5.8910 5.9766 5.9766 6.4484 6.4484 6.5794 6.5794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4520 PWs) bands (ev): -17.0544 -17.0544 -17.0543 -17.0543 -11.4482 -11.4482 -11.4481 -11.4481 -9.6035 -9.6035 -9.6034 -9.6034 -3.9344 -3.9344 -3.9344 -3.9344 -3.6316 -3.6316 -3.6316 -3.6316 -2.7561 -2.7561 -2.7561 -2.7561 -1.8482 -1.8482 -1.8481 -1.8481 0.6802 0.6802 0.6803 0.6803 1.9408 1.9408 1.9408 1.9408 2.1520 2.1520 2.1521 2.1521 2.4898 2.4898 2.4898 2.4898 6.1973 6.1973 6.1974 6.1974 7.0758 7.0758 7.0758 7.0758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1549 ( 4528 PWs) bands (ev): -17.0544 -17.0544 -17.0543 -17.0543 -11.4488 -11.4488 -11.4487 -11.4487 -9.6038 -9.6038 -9.6036 -9.6036 -3.9254 -3.9254 -3.9191 -3.9191 -3.5761 -3.5761 -3.5695 -3.5695 -2.7745 -2.7745 -2.7740 -2.7740 -1.9869 -1.9869 -1.9862 -1.9862 0.7803 0.7803 0.7895 0.7895 2.0081 2.0081 2.0168 2.0168 2.1922 2.1922 2.1924 2.1924 2.3913 2.3913 2.3917 2.3917 6.2203 6.2203 6.2220 6.2220 7.0023 7.0023 7.0023 7.0023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1400-0.0413 ( 4526 PWs) bands (ev): -17.0280 -17.0280 -17.0279 -17.0279 -11.5166 -11.5166 -11.5165 -11.5165 -9.6656 -9.6656 -9.6655 -9.6655 -3.7866 -3.7866 -3.7825 -3.7825 -3.6702 -3.6702 -3.6660 -3.6660 -2.7576 -2.7576 -2.7566 -2.7566 -1.7298 -1.7298 -1.7283 -1.7283 0.8907 0.8907 0.8910 0.8910 1.8213 1.8213 1.8247 1.8247 2.0542 2.0542 2.0556 2.0556 2.5216 2.5216 2.5227 2.5227 6.1403 6.1403 6.1404 6.1404 6.9100 6.9100 6.9111 6.9111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1400 0.1136 ( 4536 PWs) bands (ev): -17.0280 -17.0280 -17.0279 -17.0279 -11.5172 -11.5172 -11.5171 -11.5171 -9.6649 -9.6649 -9.6648 -9.6648 -3.7759 -3.7759 -3.7702 -3.7702 -3.6799 -3.6799 -3.6748 -3.6748 -2.6983 -2.6983 -2.6982 -2.6982 -1.8286 -1.8286 -1.8281 -1.8281 0.8199 0.8199 0.8286 0.8286 1.9969 1.9969 2.0009 2.0009 2.0730 2.0730 2.0780 2.0780 2.4868 2.4868 2.4880 2.4880 6.1130 6.1130 6.1168 6.1168 6.8789 6.8789 6.8810 6.8810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1400-0.1962 ( 4518 PWs) bands (ev): -17.0280 -17.0280 -17.0279 -17.0279 -11.5171 -11.5171 -11.5170 -11.5170 -9.6660 -9.6660 -9.6658 -9.6658 -3.7490 -3.7490 -3.7355 -3.7355 -3.6722 -3.6722 -3.6593 -3.6593 -2.7309 -2.7309 -2.7299 -2.7299 -1.8774 -1.8774 -1.8762 -1.8762 0.8841 0.8841 0.8931 0.8931 1.9196 1.9196 1.9284 1.9284 2.1669 2.1669 2.1684 2.1684 2.4602 2.4602 2.4615 2.4615 6.0760 6.0760 6.0794 6.0794 6.8868 6.8868 6.8894 6.8894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2800-0.0826 ( 4548 PWs) bands (ev): -16.9734 -16.9734 -16.9733 -16.9733 -11.6675 -11.6675 -11.6674 -11.6674 -9.7511 -9.7511 -9.7511 -9.7511 -3.9669 -3.9669 -3.9654 -3.9654 -3.4876 -3.4876 -3.4858 -3.4858 -2.5687 -2.5687 -2.5673 -2.5673 -1.2498 -1.2498 -1.2480 -1.2480 0.7970 0.7970 0.7981 0.7981 1.7712 1.7712 1.7758 1.7758 1.9778 1.9778 1.9788 1.9788 2.6383 2.6383 2.6422 2.6422 5.9579 5.9579 5.9601 5.9601 6.6064 6.6064 6.6107 6.6107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2800 0.0723 ( 4552 PWs) bands (ev): -16.9733 -16.9733 -16.9733 -16.9733 -11.6681 -11.6681 -11.6680 -11.6680 -9.7497 -9.7497 -9.7495 -9.7495 -3.9904 -3.9904 -3.9871 -3.9871 -3.4458 -3.4458 -3.4404 -3.4404 -2.6006 -2.6006 -2.5998 -2.5998 -1.2605 -1.2605 -1.2603 -1.2603 0.8820 0.8820 0.8882 0.8882 1.6716 1.6716 1.6718 1.6718 2.0582 2.0582 2.0608 2.0608 2.5864 2.5864 2.5883 2.5883 5.9875 5.9875 5.9961 5.9961 6.6067 6.6067 6.6130 6.6130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2800-0.2374 ( 4550 PWs) bands (ev): -16.9733 -16.9733 -16.9732 -16.9732 -11.6680 -11.6680 -11.6679 -11.6679 -9.7507 -9.7507 -9.7505 -9.7505 -3.9817 -3.9817 -3.9797 -3.9797 -3.4371 -3.4371 -3.4335 -3.4335 -2.5815 -2.5815 -2.5808 -2.5808 -1.3143 -1.3143 -1.3120 -1.3120 0.7005 0.7005 0.7054 0.7054 1.8415 1.8415 1.8431 1.8431 2.2294 2.2294 2.2347 2.2347 2.5202 2.5202 2.5228 2.5228 5.8601 5.8601 5.8678 5.8678 6.6510 6.6510 6.6582 6.6582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4200 0.1238 ( 4524 PWs) bands (ev): -16.9451 -16.9451 -16.9450 -16.9450 -11.7485 -11.7485 -11.7484 -11.7484 -9.7782 -9.7782 -9.7782 -9.7782 -4.1147 -4.1147 -4.1147 -4.1147 -3.3799 -3.3799 -3.3798 -3.3798 -2.4603 -2.4603 -2.4603 -2.4603 -0.8372 -0.8372 -0.8371 -0.8371 0.5776 0.5776 0.5776 0.5776 1.6658 1.6658 1.6659 1.6659 2.0910 2.0910 2.0911 2.0911 2.6462 2.6462 2.6463 2.6463 5.8450 5.8450 5.8450 5.8450 6.5456 6.5456 6.5456 6.5456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4200 0.2787 ( 4542 PWs) bands (ev): -16.9451 -16.9451 -16.9450 -16.9450 -11.7491 -11.7491 -11.7490 -11.7490 -9.7769 -9.7769 -9.7767 -9.7767 -4.1280 -4.1280 -4.1253 -4.1253 -3.3313 -3.3313 -3.3266 -3.3266 -2.5337 -2.5337 -2.5335 -2.5335 -0.8393 -0.8393 -0.8382 -0.8382 0.7062 0.7062 0.7102 0.7102 1.6348 1.6348 1.6359 1.6359 2.1193 2.1193 2.1213 2.1213 2.5100 2.5100 2.5113 2.5113 5.9005 5.9005 5.9106 5.9106 6.5538 6.5538 6.5613 6.5613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.1549 ( 4549 PWs) bands (ev): -17.1544 -17.1544 -17.1085 -17.1085 -11.5316 -11.5316 -11.4387 -11.4387 -9.6860 -9.6860 -9.5467 -9.5467 -3.9751 -3.9751 -3.9369 -3.9369 -3.8609 -3.8609 -3.5711 -3.5711 -2.2638 -2.2638 -2.0685 -2.0685 -1.8408 -1.8408 -1.6140 -1.6140 0.5458 0.5458 1.0724 1.0724 1.8113 1.8113 2.1887 2.1887 2.2585 2.2585 2.3964 2.3964 2.7528 2.7528 2.7602 2.7602 6.3235 6.3235 6.3628 6.3628 6.7577 6.7577 7.1553 7.1553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1400 0.0413 ( 4559 PWs) bands (ev): -17.1466 -17.1466 -17.0608 -17.0608 -11.6447 -11.6447 -11.4789 -11.4789 -9.7798 -9.7798 -9.5672 -9.5672 -3.9227 -3.9227 -3.8496 -3.8496 -3.7917 -3.7917 -3.6353 -3.6353 -2.2660 -2.2660 -1.8889 -1.8889 -1.6835 -1.6835 -1.4995 -1.4995 0.6251 0.6251 1.0617 1.0617 1.8330 1.8330 2.2173 2.2173 2.2991 2.2991 2.4685 2.4685 2.6711 2.6711 2.7086 2.7086 6.0423 6.0423 6.2905 6.2905 6.5822 6.5822 7.2529 7.2529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1400-0.1136 ( 4552 PWs) bands (ev): -17.1309 -17.1309 -17.0773 -17.0773 -11.6000 -11.6000 -11.5165 -11.5165 -9.8014 -9.8014 -9.5575 -9.5575 -4.1172 -4.1172 -3.7578 -3.7578 -3.7215 -3.7215 -3.4902 -3.4902 -2.2073 -2.2073 -1.9946 -1.9946 -1.8434 -1.8434 -1.4471 -1.4471 0.4954 0.4954 1.3231 1.3231 1.9483 1.9483 2.1018 2.1018 2.2617 2.2617 2.4258 2.4258 2.5995 2.5995 2.7544 2.7544 6.1476 6.1476 6.3430 6.3430 6.7215 6.7215 6.8877 6.8877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1400 0.1962 ( 4554 PWs) bands (ev): -17.1204 -17.1204 -17.0881 -17.0881 -11.5996 -11.5996 -11.5173 -11.5173 -9.6985 -9.6985 -9.6647 -9.6647 -4.0786 -4.0786 -3.7981 -3.7981 -3.6716 -3.6716 -3.5224 -3.5224 -2.2771 -2.2771 -1.9647 -1.9647 -1.6967 -1.6967 -1.5998 -1.5998 0.7257 0.7257 1.0696 1.0696 1.8811 1.8811 2.2136 2.2136 2.3467 2.3467 2.3715 2.3715 2.5835 2.5835 2.7587 2.7587 6.1325 6.1325 6.3959 6.3959 6.4526 6.4526 7.0764 7.0764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2800 0.0826 ( 4574 PWs) bands (ev): -17.0839 -17.0839 -17.0109 -17.0109 -11.7871 -11.7871 -11.6591 -11.6591 -9.8036 -9.8036 -9.7204 -9.7204 -4.4123 -4.4123 -3.7142 -3.7142 -3.6236 -3.6236 -3.2163 -3.2163 -1.9504 -1.9504 -1.7475 -1.7475 -1.4075 -1.4075 -1.0422 -1.0422 0.4817 0.4817 1.1940 1.1940 2.0422 2.0422 2.1492 2.1492 2.2320 2.2320 2.3589 2.3589 2.6087 2.6087 2.6505 2.6505 5.9062 5.9062 6.1711 6.1711 6.2059 6.2059 6.8304 6.8304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2800-0.0723 ( 4555 PWs) bands (ev): -17.0715 -17.0715 -17.0239 -17.0239 -11.7521 -11.7521 -11.6858 -11.6858 -9.8574 -9.8574 -9.6830 -9.6830 -4.1453 -4.1453 -4.0233 -4.0233 -3.4948 -3.4948 -3.3272 -3.3272 -1.8882 -1.8882 -1.7618 -1.7618 -1.5081 -1.5081 -1.0181 -1.0181 0.7702 0.7702 0.9797 0.9797 1.9423 1.9423 2.1960 2.1960 2.3068 2.3068 2.3332 2.3332 2.5398 2.5398 2.7035 2.7035 5.9556 5.9556 6.1670 6.1670 6.4020 6.4020 6.6091 6.6091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2800 0.2374 ( 4566 PWs) bands (ev): -17.0606 -17.0606 -17.0351 -17.0351 -11.7505 -11.7505 -11.6886 -11.6886 -9.8146 -9.8146 -9.7219 -9.7219 -4.4649 -4.4649 -3.6155 -3.6155 -3.5411 -3.5411 -3.2787 -3.2787 -1.9482 -1.9482 -1.7534 -1.7534 -1.3283 -1.3283 -1.2461 -1.2461 0.4230 0.4230 1.3709 1.3709 2.0161 2.0161 2.1560 2.1560 2.2933 2.2933 2.3560 2.3560 2.4998 2.4998 2.6777 2.6777 5.8949 5.8949 6.1567 6.1567 6.2988 6.2988 6.7264 6.7264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4200-0.2787 ( 4572 PWs) bands (ev): -17.0351 -17.0351 -17.0020 -17.0020 -11.8328 -11.8328 -11.7778 -11.7778 -9.8030 -9.8030 -9.7929 -9.7929 -4.4480 -4.4480 -3.9487 -3.9487 -3.4437 -3.4437 -3.1682 -3.1682 -1.7408 -1.7408 -1.7067 -1.7067 -0.9645 -0.9645 -0.7594 -0.7594 0.4593 0.4593 1.1077 1.1077 1.9004 1.9004 2.1577 2.1577 2.2516 2.2516 2.3133 2.3133 2.5252 2.5252 2.5935 2.5935 5.8782 5.8782 6.0141 6.0141 6.3142 6.3142 6.6133 6.6133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.1549 ( 4546 PWs) bands (ev): -17.0939 -17.0939 -17.0669 -17.0669 -11.4881 -11.4881 -11.4333 -11.4333 -9.6450 -9.6450 -9.5683 -9.5683 -3.9448 -3.9448 -3.9195 -3.9195 -3.7730 -3.7730 -3.5291 -3.5291 -2.5289 -2.5289 -2.4738 -2.4738 -2.0501 -2.0501 -1.8771 -1.8771 0.6100 0.6100 0.9590 0.9590 1.8766 1.8766 2.1495 2.1495 2.2383 2.2383 2.3032 2.3032 2.4891 2.4891 2.5349 2.5349 6.2302 6.2302 6.2751 6.2751 6.8986 6.8986 7.0847 7.0847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1400 0.0413 ( 4545 PWs) bands (ev): -17.0787 -17.0787 -17.0283 -17.0283 -11.5808 -11.5808 -11.4823 -11.4823 -9.7249 -9.7249 -9.6094 -9.6094 -3.9007 -3.9007 -3.7688 -3.7688 -3.7180 -3.7180 -3.6510 -3.6510 -2.5362 -2.5362 -2.4780 -2.4780 -1.8130 -1.8130 -1.6135 -1.6135 0.7035 0.7035 1.0256 1.0256 1.7699 1.7699 2.1127 2.1127 2.1432 2.1432 2.1814 2.1814 2.5230 2.5230 2.6174 2.6174 6.0448 6.0448 6.2262 6.2262 6.7611 6.7611 7.0728 7.0728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1400-0.1136 ( 4550 PWs) bands (ev): -17.0693 -17.0693 -17.0380 -17.0380 -11.5555 -11.5555 -11.5061 -11.5061 -9.7370 -9.7370 -9.6002 -9.6002 -3.9909 -3.9909 -3.7429 -3.7429 -3.7129 -3.7129 -3.5333 -3.5333 -2.4789 -2.4789 -2.4568 -2.4568 -1.9547 -1.9547 -1.6726 -1.6726 0.5807 0.5807 1.1341 1.1341 1.9482 1.9482 2.0428 2.0428 2.1824 2.1824 2.2441 2.2441 2.4549 2.4549 2.6169 2.6169 6.0759 6.0759 6.2354 6.2354 6.8140 6.8140 6.8929 6.8929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1400 0.1962 ( 4549 PWs) bands (ev): -17.0632 -17.0632 -17.0442 -17.0442 -11.5553 -11.5553 -11.5062 -11.5062 -9.6820 -9.6820 -9.6578 -9.6578 -3.9206 -3.9206 -3.7715 -3.7715 -3.6880 -3.6880 -3.5682 -3.5682 -2.5266 -2.5266 -2.4254 -2.4254 -1.8774 -1.8774 -1.8237 -1.8237 0.7548 0.7548 1.0141 1.0141 1.9067 1.9067 2.1012 2.1012 2.2001 2.2001 2.2425 2.2425 2.4739 2.4739 2.5943 2.5943 6.0486 6.0486 6.2121 6.2121 6.7078 6.7078 6.9971 6.9971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2800 0.0826 ( 4546 PWs) bands (ev): -17.0197 -17.0197 -16.9769 -16.9769 -11.7246 -11.7246 -11.6474 -11.6474 -9.7744 -9.7744 -9.7331 -9.7331 -4.2176 -4.2176 -3.8025 -3.8025 -3.5943 -3.5943 -3.3193 -3.3193 -2.3786 -2.3786 -2.2990 -2.2990 -1.3592 -1.3592 -1.1389 -1.1389 0.5569 0.5569 1.0897 1.0897 1.8332 1.8332 1.8939 1.8939 2.0266 2.0266 2.1721 2.1721 2.6192 2.6192 2.6789 2.6789 5.8601 5.8601 6.1077 6.1077 6.4315 6.4315 6.7248 6.7248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2800-0.0723 ( 4557 PWs) bands (ev): -17.0124 -17.0124 -16.9845 -16.9845 -11.7048 -11.7048 -11.6652 -11.6652 -9.8040 -9.8040 -9.7069 -9.7069 -4.0845 -4.0845 -3.9855 -3.9855 -3.4857 -3.4857 -3.3683 -3.3683 -2.3811 -2.3811 -2.3191 -2.3191 -1.3981 -1.3981 -1.1329 -1.1329 0.7703 0.7703 0.9418 0.9418 1.8027 1.8027 1.9230 1.9230 2.0744 2.0744 2.1824 2.1824 2.5576 2.5576 2.6516 2.6516 5.9369 5.9369 6.1150 6.1150 6.5253 6.5253 6.6031 6.6031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2800 0.2374 ( 4569 PWs) bands (ev): -17.0059 -17.0059 -16.9910 -16.9910 -11.7039 -11.7039 -11.6663 -11.6663 -9.7841 -9.7841 -9.7268 -9.7268 -4.2669 -4.2669 -3.7487 -3.7487 -3.5105 -3.5105 -3.3463 -3.3463 -2.3690 -2.3690 -2.3154 -2.3154 -1.3244 -1.3244 -1.3026 -1.3026 0.4667 0.4667 1.1038 1.1038 1.8539 1.8539 2.0272 2.0272 2.2023 2.2023 2.2358 2.2358 2.5099 2.5099 2.6322 2.6322 5.8421 5.8421 6.0096 6.0096 6.4903 6.4903 6.7091 6.7091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4200-0.2787 ( 4569 PWs) bands (ev): -16.9796 -16.9796 -16.9601 -16.9601 -11.7845 -11.7845 -11.7511 -11.7511 -9.7852 -9.7852 -9.7807 -9.7807 -4.3077 -4.3077 -4.0099 -4.0099 -3.4145 -3.4145 -3.2325 -3.2325 -2.2975 -2.2975 -2.2534 -2.2534 -0.8974 -0.8974 -0.7875 -0.7875 0.4896 0.4896 0.9630 0.9630 1.7129 1.7129 1.8613 1.8613 2.1098 2.1098 2.2021 2.2021 2.5100 2.5100 2.5830 2.5830 5.8910 5.8910 5.9766 5.9766 6.4484 6.4484 6.5794 6.5794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.4886 ev ! total energy = -165.13581184 Ry Harris-Foulkes estimate = -165.13581184 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -58.47096944 Ry hartree contribution = 48.26427237 Ry xc contribution = -43.03044428 Ry ewald contribution = -111.89867048 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SN.save init_run : 2.06s CPU 2.16s WALL ( 1 calls) electrons : 62.70s CPU 63.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.83s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 53.30s CPU 54.20s WALL ( 10 calls) sum_band : 8.52s CPU 8.63s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 0.83s CPU 0.86s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 1176 calls) cegterg : 49.78s CPU 50.58s WALL ( 560 calls) Called by sum_band: sum_band:bec : 2.59s CPU 2.59s WALL ( 560 calls) addusdens : 0.48s CPU 0.49s WALL ( 10 calls) Called by *egterg: h_psi : 29.65s CPU 30.34s WALL ( 2053 calls) s_psi : 5.42s CPU 5.51s WALL ( 2053 calls) g_psi : 0.07s CPU 0.09s WALL ( 1437 calls) cdiaghg : 10.81s CPU 10.95s WALL ( 1997 calls) cegterg:over : 1.90s CPU 1.87s WALL ( 1437 calls) cegterg:upda : 1.41s CPU 1.36s WALL ( 1437 calls) cegterg:last : 0.49s CPU 0.52s WALL ( 560 calls) cdiaghg:chol : 0.63s CPU 0.67s WALL ( 1997 calls) cdiaghg:inve : 0.37s CPU 0.38s WALL ( 1997 calls) cdiaghg:para : 0.66s CPU 0.63s WALL ( 3994 calls) Called by h_psi: h_psi:vloc : 23.04s CPU 23.56s WALL ( 2053 calls) h_psi:vnl : 6.53s CPU 6.67s WALL ( 2053 calls) add_vuspsi : 3.34s CPU 3.40s WALL ( 2053 calls) General routines calbec : 4.15s CPU 4.26s WALL ( 2613 calls) fft : 0.08s CPU 0.10s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 24.75s CPU 25.31s WALL ( 400604 calls) interpolate : 0.04s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 11.70s CPU 12.07s WALL ( 401013 calls) PWSCF : 1m 8.50s CPU 1m12.37s WALL This run was terminated on: 20:56:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=