Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:36 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 57 33 9 2470 1082 172 Max 58 34 10 2477 1112 180 Sum 2085 1211 353 89089 39413 6387 bravais-lattice index = 14 lattice parameter (alat) = 7.4266 a.u. unit-cell volume = 904.7673 (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 = 47.0000 Ry charge density cutoff = 324.0000 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)= 7.426623 celldm(2)= 1.468186 celldm(3)= 1.689567 celldm(4)= 0.455095 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 1.468186 0.000000 ) a(3) = ( 0.000000 0.768914 1.504463 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.681112 -0.348109 ) b(3) = ( 0.000000 0.000000 0.664689 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 O 6.00 15.99940 O( 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= 62 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1661722), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3323445), wk = 0.0083333 k( 4) = ( 0.0000000 0.1362225 -0.0696218), wk = 0.0166667 k( 5) = ( 0.0000000 0.1362225 0.0965505), wk = 0.0166667 k( 6) = ( 0.0000000 0.1362225 -0.4019663), wk = 0.0166667 k( 7) = ( 0.0000000 0.1362225 -0.2357940), wk = 0.0166667 k( 8) = ( 0.0000000 0.2724450 -0.1392436), wk = 0.0166667 k( 9) = ( 0.0000000 0.2724450 0.0269287), wk = 0.0166667 k( 10) = ( 0.0000000 0.2724450 -0.4715880), wk = 0.0166667 k( 11) = ( 0.0000000 0.2724450 -0.3054158), wk = 0.0166667 k( 12) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 13) = ( 0.1666667 -0.0000000 0.1661722), wk = 0.0166667 k( 14) = ( 0.1666667 -0.0000000 -0.3323445), wk = 0.0166667 k( 15) = ( 0.1666667 0.1362225 -0.0696218), wk = 0.0166667 k( 16) = ( 0.1666667 0.1362225 0.0965505), wk = 0.0166667 k( 17) = ( 0.1666667 0.1362225 -0.4019663), wk = 0.0166667 k( 18) = ( 0.1666667 0.1362225 -0.2357940), wk = 0.0166667 k( 19) = ( 0.1666667 0.2724450 -0.1392436), wk = 0.0166667 k( 20) = ( 0.1666667 0.2724450 0.0269287), wk = 0.0166667 k( 21) = ( 0.1666667 0.2724450 -0.4715880), wk = 0.0166667 k( 22) = ( 0.1666667 0.2724450 -0.3054158), wk = 0.0166667 k( 23) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 24) = ( 0.3333333 -0.0000000 0.1661722), wk = 0.0166667 k( 25) = ( 0.3333333 -0.0000000 -0.3323445), wk = 0.0166667 k( 26) = ( 0.3333333 0.1362225 -0.0696218), wk = 0.0166667 k( 27) = ( 0.3333333 0.1362225 0.0965505), wk = 0.0166667 k( 28) = ( 0.3333333 0.1362225 -0.4019663), wk = 0.0166667 k( 29) = ( 0.3333333 0.1362225 -0.2357940), wk = 0.0166667 k( 30) = ( 0.3333333 0.2724450 -0.1392436), wk = 0.0166667 k( 31) = ( 0.3333333 0.2724450 0.0269287), wk = 0.0166667 k( 32) = ( 0.3333333 0.2724450 -0.4715880), wk = 0.0166667 k( 33) = ( 0.3333333 0.2724450 -0.3054158), wk = 0.0166667 k( 34) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 35) = ( -0.5000000 0.0000000 0.1661722), wk = 0.0166667 k( 36) = ( -0.5000000 0.0000000 -0.3323445), wk = 0.0083333 k( 37) = ( -0.5000000 0.1362225 -0.0696218), wk = 0.0166667 k( 38) = ( -0.5000000 0.1362225 0.0965505), wk = 0.0166667 k( 39) = ( -0.5000000 0.1362225 -0.4019663), wk = 0.0166667 k( 40) = ( -0.5000000 0.1362225 -0.2357940), wk = 0.0166667 k( 41) = ( -0.5000000 0.2724450 -0.1392436), wk = 0.0166667 k( 42) = ( -0.5000000 0.2724450 0.0269287), wk = 0.0166667 k( 43) = ( -0.5000000 0.2724450 -0.4715880), wk = 0.0166667 k( 44) = ( -0.5000000 0.2724450 -0.3054158), wk = 0.0166667 k( 45) = ( 0.1666667 -0.0000000 -0.1661722), wk = 0.0166667 k( 46) = ( 0.1666667 -0.1362225 0.0696218), wk = 0.0166667 k( 47) = ( 0.1666667 -0.1362225 -0.0965505), wk = 0.0166667 k( 48) = ( 0.1666667 -0.1362225 0.4019663), wk = 0.0166667 k( 49) = ( 0.1666667 -0.1362225 0.2357940), wk = 0.0166667 k( 50) = ( 0.1666667 -0.2724450 0.1392436), wk = 0.0166667 k( 51) = ( 0.1666667 -0.2724450 -0.0269287), wk = 0.0166667 k( 52) = ( 0.1666667 -0.2724450 0.4715880), wk = 0.0166667 k( 53) = ( 0.1666667 -0.2724450 0.3054158), wk = 0.0166667 k( 54) = ( 0.3333333 -0.0000000 -0.1661722), wk = 0.0166667 k( 55) = ( 0.3333333 -0.1362225 0.0696218), wk = 0.0166667 k( 56) = ( 0.3333333 -0.1362225 -0.0965505), wk = 0.0166667 k( 57) = ( 0.3333333 -0.1362225 0.4019663), wk = 0.0166667 k( 58) = ( 0.3333333 -0.1362225 0.2357940), wk = 0.0166667 k( 59) = ( 0.3333333 -0.2724450 0.1392436), wk = 0.0166667 k( 60) = ( 0.3333333 -0.2724450 -0.0269287), wk = 0.0166667 k( 61) = ( 0.3333333 -0.2724450 0.4715880), wk = 0.0166667 k( 62) = ( 0.3333333 -0.2724450 0.3054158), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0166667 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0166667 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0166667 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0166667 k( 12) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0166667 k( 13) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0166667 k( 14) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0166667 k( 15) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0166667 k( 16) = ( 0.1666667 0.2000000 0.2500000), wk = 0.0166667 k( 17) = ( 0.1666667 0.2000000 -0.5000000), wk = 0.0166667 k( 18) = ( 0.1666667 0.2000000 -0.2500000), wk = 0.0166667 k( 19) = ( 0.1666667 0.4000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1666667 0.4000000 0.2500000), wk = 0.0166667 k( 21) = ( 0.1666667 0.4000000 -0.5000000), wk = 0.0166667 k( 22) = ( 0.1666667 0.4000000 -0.2500000), wk = 0.0166667 k( 23) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0166667 k( 24) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0166667 k( 25) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0166667 k( 26) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0166667 k( 27) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0166667 k( 28) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0166667 k( 29) = ( 0.3333333 0.2000000 -0.2500000), wk = 0.0166667 k( 30) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0166667 k( 31) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0166667 k( 32) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0166667 k( 33) = ( 0.3333333 0.4000000 -0.2500000), wk = 0.0166667 k( 34) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0083333 k( 35) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0166667 k( 36) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0083333 k( 37) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0166667 k( 38) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0166667 k( 39) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0166667 k( 40) = ( -0.5000000 0.2000000 -0.2500000), wk = 0.0166667 k( 41) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0166667 k( 42) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0166667 k( 43) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0166667 k( 44) = ( -0.5000000 0.4000000 -0.2500000), wk = 0.0166667 k( 45) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0166667 k( 46) = ( 0.1666667 -0.2000000 0.0000000), wk = 0.0166667 k( 47) = ( 0.1666667 -0.2000000 -0.2500000), wk = 0.0166667 k( 48) = ( 0.1666667 -0.2000000 0.5000000), wk = 0.0166667 k( 49) = ( 0.1666667 -0.2000000 0.2500000), wk = 0.0166667 k( 50) = ( 0.1666667 -0.4000000 0.0000000), wk = 0.0166667 k( 51) = ( 0.1666667 -0.4000000 -0.2500000), wk = 0.0166667 k( 52) = ( 0.1666667 -0.4000000 0.5000000), wk = 0.0166667 k( 53) = ( 0.1666667 -0.4000000 0.2500000), wk = 0.0166667 k( 54) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0166667 k( 55) = ( 0.3333333 -0.2000000 0.0000000), wk = 0.0166667 k( 56) = ( 0.3333333 -0.2000000 -0.2500000), wk = 0.0166667 k( 57) = ( 0.3333333 -0.2000000 0.5000000), wk = 0.0166667 k( 58) = ( 0.3333333 -0.2000000 0.2500000), wk = 0.0166667 k( 59) = ( 0.3333333 -0.4000000 0.0000000), wk = 0.0166667 k( 60) = ( 0.3333333 -0.4000000 -0.2500000), wk = 0.0166667 k( 61) = ( 0.3333333 -0.4000000 0.5000000), wk = 0.0166667 k( 62) = ( 0.3333333 -0.4000000 0.2500000), wk = 0.0166667 Dense grid: 89089 G-vectors FFT dimensions: ( 45, 64, 72) Smooth grid: 39413 G-vectors FFT dimensions: ( 36, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 292, 52) NL pseudopotentials 0.25 Mb ( 146, 112) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2477) G-vector shells 0.02 Mb ( 2419) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 292, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.18 Mb ( 112, 2, 52) Arrays for rho mixing 0.70 Mb ( 5760, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 43.99997, renormalised to 44.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 25.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.86E-04, avg # of iterations = 2.9 total cpu time spent up to now is 14.9 secs total energy = -210.49558894 Ry Harris-Foulkes estimate = -210.69690795 Ry estimated scf accuracy < 0.37333096 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-04, avg # of iterations = 2.7 total cpu time spent up to now is 21.3 secs total energy = -210.55507507 Ry Harris-Foulkes estimate = -210.57565290 Ry estimated scf accuracy < 0.03534081 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28.9 secs total energy = -210.55866004 Ry Harris-Foulkes estimate = -210.56703958 Ry estimated scf accuracy < 0.01523001 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 2.7 total cpu time spent up to now is 34.5 secs total energy = -210.54558264 Ry Harris-Foulkes estimate = -210.59187885 Ry estimated scf accuracy < 0.51897862 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 2.2 total cpu time spent up to now is 39.6 secs total energy = -210.56461821 Ry Harris-Foulkes estimate = -210.56573993 Ry estimated scf accuracy < 0.00342347 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-06, avg # of iterations = 2.4 total cpu time spent up to now is 44.8 secs total energy = -210.56515462 Ry Harris-Foulkes estimate = -210.56527002 Ry estimated scf accuracy < 0.00130898 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-06, avg # of iterations = 2.5 total cpu time spent up to now is 49.9 secs total energy = -210.56527288 Ry Harris-Foulkes estimate = -210.56528938 Ry estimated scf accuracy < 0.00021499 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-07, avg # of iterations = 4.9 total cpu time spent up to now is 57.3 secs total energy = -210.56533394 Ry Harris-Foulkes estimate = -210.56533655 Ry estimated scf accuracy < 0.00001762 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-08, avg # of iterations = 3.1 total cpu time spent up to now is 63.4 secs total energy = -210.56533658 Ry Harris-Foulkes estimate = -210.56533699 Ry estimated scf accuracy < 0.00000755 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 1.5 total cpu time spent up to now is 68.1 secs total energy = -210.56533676 Ry Harris-Foulkes estimate = -210.56533691 Ry estimated scf accuracy < 0.00000129 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 3.7 total cpu time spent up to now is 74.1 secs total energy = -210.56533697 Ry Harris-Foulkes estimate = -210.56533704 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 4.0 total cpu time spent up to now is 81.3 secs total energy = -210.56533702 Ry Harris-Foulkes estimate = -210.56533702 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-11, avg # of iterations = 3.3 total cpu time spent up to now is 87.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4913 PWs) bands (ev): -27.1348 -27.1348 -27.0909 -27.0909 -26.7443 -26.7443 -26.7437 -26.7437 -10.9316 -10.9316 -10.7283 -10.7283 -10.2657 -10.2657 -10.2035 -10.2035 -8.5637 -8.5637 -8.4303 -8.4303 -7.8288 -7.8288 -7.5359 -7.5359 -7.2957 -7.2957 -7.2144 -7.2144 -6.6017 -6.6017 -6.4915 -6.4915 -6.2922 -6.2922 -5.7363 -5.7363 -5.3473 -5.3473 -5.3005 -5.3005 1.4819 1.4819 1.7730 1.7730 1.8305 1.8305 2.1721 2.1721 2.3024 2.3024 2.4431 2.4431 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 0.9842 0.9842 0.4771 0.4771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1662 ( 4894 PWs) bands (ev): -27.1284 -27.1284 -27.0973 -27.0973 -26.7442 -26.7442 -26.7437 -26.7437 -10.9018 -10.9018 -10.7576 -10.7576 -10.2513 -10.2513 -10.2071 -10.2071 -8.5502 -8.5502 -8.4557 -8.4557 -7.8249 -7.8249 -7.6453 -7.6453 -7.2918 -7.2918 -7.2342 -7.2342 -6.4576 -6.4576 -6.4062 -6.4062 -6.3161 -6.3161 -5.8198 -5.8198 -5.3327 -5.3327 -5.3001 -5.3001 1.5497 1.5497 1.7625 1.7625 1.8510 1.8510 2.0856 2.0856 2.3148 2.3148 2.4139 2.4139 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 0.9927 0.9927 0.1690 0.1690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3323 ( 4916 PWs) bands (ev): -27.1129 -27.1129 -27.1129 -27.1129 -26.7440 -26.7440 -26.7440 -26.7440 -10.8295 -10.8295 -10.8295 -10.8295 -10.2239 -10.2239 -10.2239 -10.2239 -8.5089 -8.5089 -8.5089 -8.5089 -7.7780 -7.7780 -7.7780 -7.7780 -7.2709 -7.2709 -7.2709 -7.2709 -6.3836 -6.3836 -6.3836 -6.3836 -6.0650 -6.0650 -6.0650 -6.0650 -5.3090 -5.3090 -5.3090 -5.3090 1.6926 1.6926 1.6926 1.6926 1.9272 1.9272 1.9273 1.9273 2.3560 2.3560 2.3561 2.3561 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 0.0007 0.0007 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1362-0.0696 ( 4907 PWs) bands (ev): -27.1256 -27.1256 -27.0913 -27.0913 -26.7538 -26.7538 -26.7439 -26.7439 -10.9172 -10.9172 -10.7236 -10.7236 -10.2842 -10.2842 -10.2036 -10.2036 -8.5086 -8.5086 -8.3959 -8.3959 -7.8212 -7.8212 -7.5502 -7.5502 -7.3292 -7.3292 -7.2134 -7.2134 -6.7216 -6.7216 -6.5061 -6.5061 -6.2359 -6.2359 -5.7369 -5.7369 -5.3428 -5.3428 -5.2933 -5.2933 1.5043 1.5043 1.8189 1.8189 1.8701 1.8701 2.1141 2.1141 2.2360 2.2360 2.5052 2.5052 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 0.6819 0.6819 0.0475 0.0475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1362 0.0966 ( 4920 PWs) bands (ev): -27.1255 -27.1255 -27.0913 -27.0913 -26.7508 -26.7508 -26.7470 -26.7470 -10.8948 -10.8948 -10.7445 -10.7445 -10.2622 -10.2622 -10.2269 -10.2269 -8.5011 -8.5011 -8.4036 -8.4036 -7.7915 -7.7915 -7.6102 -7.6102 -7.3081 -7.3081 -7.2436 -7.2436 -6.6390 -6.6390 -6.5859 -6.5859 -6.1692 -6.1692 -5.7776 -5.7776 -5.3272 -5.3272 -5.2952 -5.2952 1.5587 1.5587 1.7979 1.7979 1.8682 1.8682 2.0824 2.0824 2.3369 2.3369 2.4028 2.4028 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 0.9094 0.9094 0.0541 0.0541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1362-0.4020 ( 4921 PWs) bands (ev): -27.1154 -27.1154 -27.1012 -27.1012 -26.7567 -26.7567 -26.7414 -26.7414 -10.8287 -10.8287 -10.8099 -10.8099 -10.2541 -10.2541 -10.2232 -10.2232 -8.4707 -8.4707 -8.4443 -8.4443 -7.7615 -7.7615 -7.7560 -7.7560 -7.2904 -7.2904 -7.2678 -7.2678 -6.6111 -6.6111 -6.4493 -6.4493 -6.0389 -6.0389 -5.9511 -5.9511 -5.3062 -5.3062 -5.3007 -5.3007 1.7243 1.7243 1.7305 1.7305 1.8848 1.8848 1.9654 1.9654 2.2687 2.2687 2.4468 2.4468 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 0.9996 0.9996 0.9993 0.9993 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1362-0.2358 ( 4893 PWs) bands (ev): -27.1155 -27.1155 -27.1013 -27.1013 -26.7579 -26.7579 -26.7401 -26.7401 -10.8821 -10.8821 -10.7579 -10.7579 -10.2776 -10.2776 -10.1985 -10.1985 -8.4880 -8.4880 -8.4268 -8.4268 -7.8307 -7.8307 -7.6662 -7.6662 -7.3215 -7.3215 -7.2298 -7.2298 -6.6154 -6.6154 -6.4315 -6.4315 -6.1796 -6.1796 -5.8407 -5.8407 -5.3291 -5.3291 -5.2913 -5.2913 1.5899 1.5899 1.8214 1.8214 1.8925 1.8925 1.9995 1.9995 2.2042 2.2042 2.5146 2.5146 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 0.6418 0.6418 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2724-0.1392 ( 4907 PWs) bands (ev): -27.1094 -27.1094 -27.0920 -27.0920 -26.7715 -26.7715 -26.7434 -26.7434 -10.8908 -10.8908 -10.7156 -10.7156 -10.3182 -10.3182 -10.2043 -10.2043 -8.4054 -8.4054 -8.3279 -8.3279 -7.8344 -7.8344 -7.5821 -7.5821 -7.3550 -7.3550 -7.2113 -7.2113 -6.8788 -6.8788 -6.5501 -6.5501 -6.1893 -6.1893 -5.7309 -5.7309 -5.3335 -5.3335 -5.2831 -5.2831 1.6100 1.6100 1.8066 1.8066 1.9069 1.9069 2.0431 2.0431 2.2020 2.2020 2.5810 2.5810 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 0.8416 0.8416 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2724 0.0269 ( 4927 PWs) bands (ev): -27.1104 -27.1104 -27.0916 -27.0916 -26.7636 -26.7636 -26.7507 -26.7507 -10.8694 -10.8694 -10.7368 -10.7368 -10.2964 -10.2964 -10.2301 -10.2301 -8.4019 -8.4019 -8.3370 -8.3370 -7.7725 -7.7725 -7.5899 -7.5899 -7.3592 -7.3592 -7.2593 -7.2593 -6.8545 -6.8545 -6.6363 -6.6363 -6.0917 -6.0917 -5.7736 -5.7736 -5.3203 -5.3203 -5.2840 -5.2840 1.6221 1.6221 1.8830 1.8830 1.8933 1.8933 1.9910 1.9910 2.2687 2.2687 2.4941 2.4941 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 0.0189 0.0189 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2724-0.4716 ( 4934 PWs) bands (ev): -27.1056 -27.1056 -27.0964 -27.0964 -26.7621 -26.7621 -26.7523 -26.7523 -10.8092 -10.8092 -10.7962 -10.7962 -10.2725 -10.2725 -10.2519 -10.2519 -8.3791 -8.3791 -8.3636 -8.3636 -7.7129 -7.7129 -7.6928 -7.6928 -7.3212 -7.3212 -7.3202 -7.3202 -6.7629 -6.7629 -6.6826 -6.6826 -5.9415 -5.9415 -5.9094 -5.9094 -5.2966 -5.2966 -5.2940 -5.2940 1.7598 1.7598 1.8493 1.8493 1.8589 1.8589 1.9207 1.9207 2.3354 2.3354 2.4203 2.4203 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 0.9940 0.9940 0.1870 0.1870 0.1020 0.1020 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2724-0.3054 ( 4914 PWs) bands (ev): -27.1036 -27.1036 -27.0978 -27.0978 -26.7709 -26.7709 -26.7440 -26.7440 -10.8602 -10.8602 -10.7454 -10.7454 -10.3078 -10.3078 -10.2125 -10.2125 -8.3900 -8.3900 -8.3471 -8.3471 -7.8187 -7.8187 -7.6372 -7.6372 -7.3433 -7.3433 -7.2432 -7.2432 -6.8408 -6.8408 -6.5571 -6.5571 -6.0969 -6.0969 -5.8019 -5.8019 -5.3203 -5.3203 -5.2821 -5.2821 1.7200 1.7200 1.7850 1.7850 1.9125 1.9125 1.9492 1.9492 2.2237 2.2237 2.5516 2.5516 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 0.9997 0.9997 0.9628 0.9628 0.0022 0.0022 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 4922 PWs) bands (ev): -27.1290 -27.1290 -27.0909 -27.0909 -26.7420 -26.7420 -26.7415 -26.7415 -10.9665 -10.9665 -10.8014 -10.8014 -10.2985 -10.2985 -10.2475 -10.2475 -8.5392 -8.5392 -8.4234 -8.4234 -7.9135 -7.9135 -7.6034 -7.6034 -7.3339 -7.3339 -7.2645 -7.2645 -6.4560 -6.4560 -6.3915 -6.3915 -6.2847 -6.2847 -5.6971 -5.6971 -5.2819 -5.2819 -5.2518 -5.2518 1.6144 1.6144 1.7330 1.7330 1.7498 1.7498 2.2747 2.2747 2.4320 2.4320 2.5514 2.5514 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 0.9992 0.9992 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1662 ( 4918 PWs) bands (ev): -27.1234 -27.1234 -27.0965 -27.0965 -26.7419 -26.7419 -26.7416 -26.7416 -10.9447 -10.9447 -10.8276 -10.8276 -10.2879 -10.2879 -10.2513 -10.2513 -8.5267 -8.5267 -8.4418 -8.4418 -7.8889 -7.8889 -7.6749 -7.6749 -7.3297 -7.3297 -7.2785 -7.2785 -6.4265 -6.4265 -6.3081 -6.3081 -6.2592 -6.2592 -5.7756 -5.7756 -5.2715 -5.2715 -5.2503 -5.2503 1.6577 1.6577 1.6995 1.6995 1.8014 1.8014 2.1948 2.1948 2.4348 2.4348 2.5268 2.5268 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 0.9999 0.9999 0.8860 0.8860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3323 ( 4910 PWs) bands (ev): -27.1100 -27.1100 -27.1099 -27.1099 -26.7418 -26.7418 -26.7417 -26.7417 -10.8884 -10.8884 -10.8883 -10.8883 -10.2664 -10.2664 -10.2660 -10.2660 -8.4880 -8.4880 -8.4866 -8.4866 -7.8031 -7.8031 -7.8031 -7.8031 -7.3095 -7.3095 -7.3083 -7.3083 -6.3643 -6.3643 -6.3639 -6.3639 -5.9928 -5.9928 -5.9928 -5.9928 -5.2552 -5.2552 -5.2548 -5.2548 1.6803 1.6803 1.6823 1.6823 1.9812 1.9812 1.9828 1.9828 2.4717 2.4717 2.4760 2.4760 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 0.1362-0.0696 ( 4925 PWs) bands (ev): -27.1204 -27.1204 -27.0907 -27.0907 -26.7510 -26.7510 -26.7424 -26.7424 -10.9532 -10.9532 -10.7949 -10.7949 -10.3178 -10.3178 -10.2512 -10.2512 -8.4859 -8.4859 -8.3848 -8.3848 -7.8949 -7.8949 -7.6124 -7.6124 -7.3683 -7.3683 -7.2596 -7.2596 -6.6007 -6.6007 -6.4879 -6.4879 -6.1475 -6.1475 -5.6904 -5.6904 -5.2786 -5.2786 -5.2447 -5.2447 1.6238 1.6238 1.7341 1.7341 1.8638 1.8638 2.2252 2.2252 2.3673 2.3673 2.6052 2.6052 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 0.9991 0.9991 0.0732 0.0732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1362 0.0966 ( 4927 PWs) bands (ev): -27.1203 -27.1203 -27.0907 -27.0907 -26.7483 -26.7483 -26.7450 -26.7450 -10.9349 -10.9349 -10.8130 -10.8130 -10.2998 -10.2998 -10.2710 -10.2710 -8.4772 -8.4772 -8.3923 -8.3923 -7.8680 -7.8680 -7.6519 -7.6519 -7.3420 -7.3420 -7.2899 -7.2899 -6.5500 -6.5500 -6.5424 -6.5424 -6.0967 -6.0967 -5.7309 -5.7309 -5.2660 -5.2660 -5.2448 -5.2448 1.6797 1.6797 1.7537 1.7537 1.8148 1.8148 2.1990 2.1990 2.4488 2.4488 2.5159 2.5159 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 0.9961 0.9961 0.7443 0.7443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1362-0.4020 ( 4917 PWs) bands (ev): -27.1116 -27.1116 -27.0993 -27.0993 -26.7534 -26.7534 -26.7401 -26.7401 -10.8837 -10.8837 -10.8693 -10.8693 -10.2948 -10.2948 -10.2681 -10.2681 -8.4501 -8.4501 -8.4237 -8.4237 -7.8122 -7.8122 -7.7641 -7.7641 -7.3355 -7.3355 -7.3023 -7.3023 -6.5697 -6.5697 -6.4340 -6.4340 -5.9641 -5.9641 -5.8872 -5.8872 -5.2530 -5.2530 -5.2456 -5.2456 1.7022 1.7022 1.7664 1.7664 1.8958 1.8958 2.0672 2.0672 2.3881 2.3881 2.5478 2.5478 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 0.9999 0.9999 0.9903 0.9903 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1362-0.2358 ( 4904 PWs) bands (ev): -27.1116 -27.1116 -27.0993 -27.0993 -26.7545 -26.7545 -26.7390 -26.7390 -10.9277 -10.9277 -10.8254 -10.8254 -10.3134 -10.3134 -10.2477 -10.2477 -8.4663 -8.4663 -8.4093 -8.4093 -7.8690 -7.8690 -7.6973 -7.6973 -7.3643 -7.3643 -7.2690 -7.2690 -6.5675 -6.5675 -6.4286 -6.4286 -6.0778 -6.0778 -5.7849 -5.7849 -5.2694 -5.2694 -5.2415 -5.2415 1.6671 1.6671 1.7231 1.7231 1.9271 1.9271 2.1177 2.1177 2.3309 2.3309 2.6093 2.6093 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 0.9996 0.9996 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2724-0.1392 ( 4912 PWs) bands (ev): -27.1054 -27.1054 -27.0903 -27.0903 -26.7673 -26.7673 -26.7429 -26.7429 -10.9289 -10.9289 -10.7842 -10.7842 -10.3518 -10.3518 -10.2577 -10.2577 -8.3892 -8.3892 -8.3119 -8.3119 -7.8706 -7.8706 -7.6353 -7.6353 -7.4081 -7.4081 -7.2544 -7.2544 -6.8046 -6.8046 -6.5566 -6.5566 -6.0659 -6.0659 -5.6769 -5.6769 -5.2707 -5.2707 -5.2347 -5.2347 1.6921 1.6921 1.7793 1.7793 1.9648 1.9648 2.1489 2.1489 2.2976 2.2976 2.6689 2.6689 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 0.9753 0.9753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2724 0.0269 ( 4931 PWs) bands (ev): -27.1062 -27.1062 -27.0899 -27.0899 -26.7605 -26.7605 -26.7493 -26.7493 -10.9103 -10.9103 -10.8013 -10.8013 -10.3343 -10.3343 -10.2798 -10.2798 -8.3823 -8.3823 -8.3198 -8.3198 -7.8303 -7.8303 -7.6481 -7.6481 -7.3978 -7.3978 -7.2923 -7.2923 -6.7723 -6.7723 -6.6247 -6.6247 -6.0000 -6.0000 -5.7181 -5.7181 -5.2596 -5.2596 -5.2336 -5.2336 1.7121 1.7121 1.8265 1.8265 1.9360 1.9360 2.1218 2.1218 2.3627 2.3627 2.5948 2.5948 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 0.9998 0.9998 0.5521 0.5521 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2724-0.4716 ( 4916 PWs) bands (ev): -27.1020 -27.1020 -27.0941 -27.0941 -26.7592 -26.7592 -26.7507 -26.7507 -10.8615 -10.8615 -10.8514 -10.8514 -10.3155 -10.3155 -10.2979 -10.2979 -8.3594 -8.3594 -8.3427 -8.3427 -7.7726 -7.7726 -7.7260 -7.7260 -7.3638 -7.3638 -7.3386 -7.3386 -6.7217 -6.7217 -6.6541 -6.6541 -5.8717 -5.8717 -5.8421 -5.8421 -5.2425 -5.2425 -5.2386 -5.2386 1.8003 1.8003 1.8307 1.8307 1.9259 1.9259 2.0263 2.0263 2.4334 2.4334 2.5205 2.5205 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 0.8938 0.8938 0.4746 0.4746 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2724-0.3054 ( 4909 PWs) bands (ev): -27.1004 -27.1004 -27.0953 -27.0953 -26.7668 -26.7668 -26.7435 -26.7435 -10.9048 -10.9048 -10.8096 -10.8096 -10.3439 -10.3439 -10.2649 -10.2649 -8.3733 -8.3733 -8.3277 -8.3277 -7.8426 -7.8426 -7.6814 -7.6814 -7.3977 -7.3977 -7.2777 -7.2777 -6.7825 -6.7825 -6.5614 -6.5614 -5.9942 -5.9942 -5.7426 -5.7426 -5.2607 -5.2607 -5.2321 -5.2321 1.7576 1.7576 1.7739 1.7739 1.9889 1.9889 2.0706 2.0706 2.3016 2.3016 2.6420 2.6420 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 0.9949 0.9949 0.9832 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4930 PWs) bands (ev): -27.1151 -27.1151 -27.0931 -27.0931 -26.7374 -26.7374 -26.7371 -26.7371 -11.0329 -11.0329 -10.9485 -10.9485 -10.3639 -10.3639 -10.3373 -10.3373 -8.4782 -8.4782 -8.4113 -8.4113 -7.9787 -7.9787 -7.7551 -7.7551 -7.3937 -7.3937 -7.3536 -7.3536 -6.3828 -6.3828 -6.2874 -6.2874 -6.0230 -6.0230 -5.6626 -5.6626 -5.1686 -5.1686 -5.1629 -5.1629 1.5520 1.5520 1.5896 1.5896 2.0568 2.0568 2.4491 2.4491 2.7102 2.7102 2.7747 2.7747 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 0.1662 ( 4924 PWs) bands (ev): -27.1119 -27.1119 -27.0963 -27.0963 -26.7374 -26.7374 -26.7372 -26.7372 -11.0271 -11.0271 -10.9672 -10.9672 -10.3601 -10.3601 -10.3407 -10.3407 -8.4698 -8.4698 -8.4180 -8.4180 -7.9344 -7.9344 -7.7698 -7.7698 -7.3871 -7.3871 -7.3554 -7.3554 -6.3684 -6.3684 -6.3011 -6.3011 -5.9867 -5.9867 -5.7263 -5.7263 -5.1645 -5.1645 -5.1597 -5.1597 1.5392 1.5392 1.5662 1.5662 2.1106 2.1106 2.4095 2.4095 2.6926 2.6926 2.7530 2.7530 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 = 0.3333-0.0000-0.3323 ( 4908 PWs) bands (ev): -27.1041 -27.1041 -27.1040 -27.1040 -26.7373 -26.7373 -26.7373 -26.7373 -11.0036 -11.0036 -11.0035 -11.0035 -10.3505 -10.3505 -10.3500 -10.3500 -8.4443 -8.4443 -8.4419 -8.4419 -7.8378 -7.8378 -7.8377 -7.8377 -7.3697 -7.3697 -7.3676 -7.3676 -6.3347 -6.3347 -6.3340 -6.3340 -5.8696 -5.8696 -5.8695 -5.8695 -5.1589 -5.1589 -5.1582 -5.1582 1.5328 1.5328 1.5358 1.5358 2.2627 2.2627 2.2633 2.2633 2.7052 2.7052 2.7101 2.7101 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 0.1362-0.0696 ( 4942 PWs) bands (ev): -27.1082 -27.1082 -27.0911 -27.0911 -26.7447 -26.7447 -26.7397 -26.7397 -11.0210 -11.0210 -10.9392 -10.9392 -10.3834 -10.3834 -10.3483 -10.3483 -8.4275 -8.4275 -8.3651 -8.3651 -7.9532 -7.9532 -7.7532 -7.7532 -7.4177 -7.4177 -7.3488 -7.3488 -6.4755 -6.4755 -6.4564 -6.4564 -5.9109 -5.9109 -5.6382 -5.6382 -5.1664 -5.1664 -5.1564 -5.1564 1.5982 1.5982 1.6422 1.6422 2.0986 2.0986 2.4233 2.4233 2.6642 2.6642 2.8043 2.8043 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 0.1362 0.0966 ( 4928 PWs) bands (ev): -27.1082 -27.1082 -27.0911 -27.0911 -26.7431 -26.7431 -26.7412 -26.7412 -11.0123 -11.0123 -10.9501 -10.9501 -10.3747 -10.3747 -10.3597 -10.3597 -8.4189 -8.4189 -8.3694 -8.3694 -7.9315 -7.9315 -7.7660 -7.7660 -7.3963 -7.3963 -7.3689 -7.3689 -6.4847 -6.4847 -6.4452 -6.4452 -5.8985 -5.8985 -5.6744 -5.6744 -5.1601 -5.1601 -5.1522 -5.1522 1.6050 1.6050 1.6447 1.6447 2.1089 2.1089 2.4160 2.4160 2.6954 2.6954 2.7445 2.7445 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 0.1362-0.4020 ( 4921 PWs) bands (ev): -27.1031 -27.1031 -27.0960 -27.0960 -26.7461 -26.7461 -26.7384 -26.7384 -10.9919 -10.9919 -10.9855 -10.9855 -10.3740 -10.3740 -10.3588 -10.3588 -8.4027 -8.4027 -8.3843 -8.3843 -7.8541 -7.8541 -7.8082 -7.8082 -7.3957 -7.3957 -7.3669 -7.3669 -6.4974 -6.4974 -6.4239 -6.4239 -5.8260 -5.8260 -5.7825 -5.7825 -5.1556 -5.1556 -5.1497 -5.1497 1.5805 1.5805 1.6218 1.6218 2.2216 2.2216 2.3222 2.3222 2.6518 2.6518 2.7477 2.7477 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 0.1362-0.2358 ( 4923 PWs) bands (ev): -27.1032 -27.1032 -27.0960 -27.0960 -26.7467 -26.7467 -26.7378 -26.7378 -11.0145 -11.0145 -10.9608 -10.9608 -10.3826 -10.3826 -10.3475 -10.3475 -8.4143 -8.4143 -8.3774 -8.3774 -7.8965 -7.8965 -7.7744 -7.7744 -7.4158 -7.4158 -7.3474 -7.3474 -6.4944 -6.4944 -6.4294 -6.4294 -5.8760 -5.8760 -5.7090 -5.7090 -5.1627 -5.1627 -5.1526 -5.1526 1.5745 1.5745 1.6199 1.6199 2.1808 2.1808 2.3634 2.3634 2.6278 2.6278 2.7962 2.7962 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 0.2724-0.1392 ( 4929 PWs) bands (ev): -27.0965 -27.0965 -27.0878 -27.0878 -26.7575 -26.7575 -26.7435 -26.7435 -11.0000 -11.0000 -10.9237 -10.9237 -10.4163 -10.4163 -10.3667 -10.3667 -8.3396 -8.3396 -8.2840 -8.2840 -7.8986 -7.8986 -7.7476 -7.7476 -7.4600 -7.4600 -7.3479 -7.3479 -6.6955 -6.6955 -6.5771 -6.5771 -5.8230 -5.8230 -5.6068 -5.6068 -5.1594 -5.1594 -5.1481 -5.1481 1.6923 1.6923 1.7323 1.7323 2.2021 2.2021 2.3635 2.3635 2.6005 2.6005 2.8371 2.8371 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2724 0.0269 ( 4935 PWs) bands (ev): -27.0969 -27.0969 -27.0875 -27.0875 -26.7536 -26.7536 -26.7472 -26.7472 -10.9886 -10.9886 -10.9317 -10.9317 -10.4084 -10.4084 -10.3797 -10.3797 -8.3289 -8.3289 -8.2851 -8.2851 -7.8910 -7.8910 -7.7667 -7.7667 -7.4363 -7.4363 -7.3665 -7.3665 -6.6650 -6.6650 -6.6101 -6.6101 -5.8057 -5.8057 -5.6403 -5.6403 -5.1528 -5.1528 -5.1429 -5.1429 1.7158 1.7158 1.7473 1.7473 2.1830 2.1830 2.3725 2.3725 2.6219 2.6219 2.7883 2.7883 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 0.9998 0.9998 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2724-0.4716 ( 4935 PWs) bands (ev): -27.0945 -27.0945 -27.0899 -27.0899 -26.7529 -26.7529 -26.7479 -26.7479 -10.9651 -10.9651 -10.9604 -10.9604 -10.3998 -10.3998 -10.3898 -10.3898 -8.3110 -8.3110 -8.2976 -8.2976 -7.8424 -7.8424 -7.8026 -7.8026 -7.4105 -7.4105 -7.3907 -7.3907 -6.6556 -6.6556 -6.6186 -6.6186 -5.7437 -5.7437 -5.7259 -5.7259 -5.1448 -5.1448 -5.1414 -5.1414 1.7163 1.7163 1.7463 1.7463 2.2380 2.2380 2.3075 2.3075 2.6649 2.6649 2.7266 2.7266 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 0.9998 0.9998 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2724-0.3054 ( 4939 PWs) bands (ev): -27.0936 -27.0936 -27.0907 -27.0907 -26.7572 -26.7572 -26.7438 -26.7438 -10.9898 -10.9898 -10.9391 -10.9391 -10.4133 -10.4133 -10.3713 -10.3713 -8.3262 -8.3262 -8.2917 -8.2917 -7.8656 -7.8656 -7.7678 -7.7678 -7.4497 -7.4497 -7.3575 -7.3575 -6.6903 -6.6903 -6.5802 -6.5802 -5.7980 -5.7980 -5.6567 -5.6567 -5.1538 -5.1538 -5.1435 -5.1435 1.6872 1.6872 1.7348 1.7348 2.2525 2.2525 2.3301 2.3301 2.5790 2.5790 2.8143 2.8143 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4920 PWs) bands (ev): -27.1012 -27.1012 -27.1012 -27.1012 -26.7350 -26.7350 -26.7350 -26.7350 -11.0434 -11.0434 -11.0434 -11.0434 -10.3896 -10.3896 -10.3896 -10.3896 -8.4237 -8.4237 -8.4237 -8.4237 -7.9084 -7.9084 -7.9084 -7.9084 -7.4061 -7.4061 -7.4061 -7.4061 -6.3210 -6.3210 -6.3210 -6.3210 -5.7559 -5.7559 -5.7559 -5.7559 -5.1211 -5.1211 -5.1211 -5.1211 1.5005 1.5005 1.5005 1.5005 2.4040 2.4040 2.4040 2.4040 2.8747 2.8747 2.8747 2.8748 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 0.1662 ( 4928 PWs) bands (ev): -27.1011 -27.1011 -27.1011 -27.1011 -26.7350 -26.7350 -26.7350 -26.7350 -11.0517 -11.0517 -11.0516 -11.0516 -10.3910 -10.3910 -10.3906 -10.3906 -8.4231 -8.4231 -8.4212 -8.4212 -7.8791 -7.8791 -7.8790 -7.8790 -7.4000 -7.4000 -7.3984 -7.3984 -6.3220 -6.3220 -6.3215 -6.3215 -5.7864 -5.7864 -5.7862 -5.7862 -5.1184 -5.1184 -5.1179 -5.1179 1.4757 1.4757 1.4779 1.4779 2.4176 2.4176 2.4181 2.4181 2.8502 2.8502 2.8535 2.8535 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 0.0000-0.3323 ( 4908 PWs) bands (ev): -27.1011 -27.1011 -27.1011 -27.1011 -26.7351 -26.7351 -26.7351 -26.7351 -11.0599 -11.0599 -11.0598 -11.0598 -10.3922 -10.3922 -10.3917 -10.3917 -8.4219 -8.4219 -8.4191 -8.4191 -7.8491 -7.8491 -7.8491 -7.8491 -7.3935 -7.3935 -7.3912 -7.3912 -6.3228 -6.3228 -6.3220 -6.3220 -5.8171 -5.8171 -5.8170 -5.8170 -5.1160 -5.1160 -5.1152 -5.1152 1.4521 1.4521 1.4551 1.4551 2.4328 2.4328 2.4332 2.4332 2.8250 2.8250 2.8296 2.8296 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 0.1362-0.0696 ( 4928 PWs) bands (ev): -27.0967 -27.0967 -27.0967 -27.0967 -26.7399 -26.7399 -26.7399 -26.7399 -11.0326 -11.0326 -11.0324 -11.0324 -10.4066 -10.4066 -10.4064 -10.4064 -8.3741 -8.3741 -8.3730 -8.3730 -7.8930 -7.8930 -7.8920 -7.8920 -7.4130 -7.4130 -7.4120 -7.4120 -6.4440 -6.4440 -6.4421 -6.4421 -5.7028 -5.7028 -5.7021 -5.7021 -5.1172 -5.1172 -5.1170 -5.1170 1.5612 1.5612 1.5617 1.5617 2.4092 2.4092 2.4105 2.4105 2.8648 2.8648 2.8662 2.8662 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 0.1362 0.0966 ( 4930 PWs) bands (ev): -27.0967 -27.0967 -27.0967 -27.0967 -26.7399 -26.7399 -26.7399 -26.7399 -11.0341 -11.0341 -11.0340 -11.0340 -10.4081 -10.4081 -10.4080 -10.4080 -8.3712 -8.3712 -8.3705 -8.3705 -7.8844 -7.8844 -7.8833 -7.8833 -7.4117 -7.4117 -7.4109 -7.4109 -6.4403 -6.4403 -6.4379 -6.4379 -5.7232 -5.7232 -5.7228 -5.7228 -5.1125 -5.1125 -5.1117 -5.1117 1.5600 1.5600 1.5620 1.5620 2.4195 2.4195 2.4203 2.4203 2.8457 2.8457 2.8479 2.8479 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 0.1362-0.4020 ( 4928 PWs) bands (ev): -27.0967 -27.0967 -27.0967 -27.0967 -26.7400 -26.7400 -26.7399 -26.7399 -11.0437 -11.0437 -11.0437 -11.0437 -10.4088 -10.4088 -10.4084 -10.4084 -8.3717 -8.3717 -8.3695 -8.3695 -7.8470 -7.8470 -7.8465 -7.8465 -7.4073 -7.4073 -7.4052 -7.4052 -6.4454 -6.4454 -6.4439 -6.4439 -5.7515 -5.7515 -5.7515 -5.7515 -5.1100 -5.1100 -5.1090 -5.1090 1.5291 1.5291 1.5322 1.5322 2.4396 2.4396 2.4398 2.4398 2.8193 2.8193 2.8238 2.8238 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 0.1362-0.2358 ( 4924 PWs) bands (ev): -27.0967 -27.0967 -27.0967 -27.0967 -26.7400 -26.7400 -26.7400 -26.7400 -11.0422 -11.0422 -11.0421 -11.0421 -10.4073 -10.4073 -10.4069 -10.4069 -8.3743 -8.3743 -8.3720 -8.3720 -7.8559 -7.8559 -7.8556 -7.8556 -7.4087 -7.4087 -7.4066 -7.4066 -6.4487 -6.4487 -6.4484 -6.4484 -5.7314 -5.7314 -5.7308 -5.7308 -5.1144 -5.1144 -5.1138 -5.1138 1.5298 1.5298 1.5323 1.5323 2.4271 2.4271 2.4281 2.4281 2.8406 2.8406 2.8445 2.8445 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 0.2724-0.1392 ( 4960 PWs) bands (ev): -27.0893 -27.0893 -27.0893 -27.0893 -26.7482 -26.7482 -26.7482 -26.7482 -11.0138 -11.0138 -11.0137 -11.0137 -10.4348 -10.4348 -10.4346 -10.4346 -8.2887 -8.2887 -8.2879 -8.2879 -7.8540 -7.8540 -7.8533 -7.8533 -7.4328 -7.4328 -7.4319 -7.4319 -6.6212 -6.6212 -6.6200 -6.6200 -5.6452 -5.6452 -5.6449 -5.6449 -5.1099 -5.1099 -5.1098 -5.1098 1.6768 1.6768 1.6773 1.6773 2.4291 2.4291 2.4302 2.4302 2.8454 2.8454 2.8467 2.8467 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 0.2724 0.0269 ( 4930 PWs) bands (ev): -27.0893 -27.0893 -27.0893 -27.0893 -26.7482 -26.7482 -26.7481 -26.7481 -11.0118 -11.0118 -11.0116 -11.0116 -10.4372 -10.4372 -10.4371 -10.4371 -8.2803 -8.2803 -8.2801 -8.2801 -7.8676 -7.8676 -7.8658 -7.8658 -7.4247 -7.4247 -7.4244 -7.4244 -6.6179 -6.6179 -6.6150 -6.6150 -5.6607 -5.6607 -5.6606 -5.6606 -5.1044 -5.1044 -5.1034 -5.1034 1.6914 1.6914 1.6935 1.6935 2.4295 2.4295 2.4313 2.4313 2.8297 2.8297 2.8313 2.8313 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 0.2724-0.4716 ( 4926 PWs) bands (ev): -27.0893 -27.0893 -27.0892 -27.0892 -26.7482 -26.7482 -26.7481 -26.7481 -11.0152 -11.0152 -11.0151 -11.0151 -10.4384 -10.4384 -10.4383 -10.4383 -8.2776 -8.2776 -8.2764 -8.2764 -7.8541 -7.8541 -7.8522 -7.8522 -7.4220 -7.4220 -7.4207 -7.4207 -6.6189 -6.6189 -6.6158 -6.6158 -5.6810 -5.6810 -5.6810 -5.6810 -5.1001 -5.1001 -5.0988 -5.0988 1.6825 1.6825 1.6859 1.6859 2.4408 2.4408 2.4427 2.4427 2.8118 2.8118 2.8158 2.8158 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 0.2724-0.3054 ( 4946 PWs) bands (ev): -27.0893 -27.0893 -27.0892 -27.0892 -26.7482 -26.7482 -26.7482 -26.7482 -11.0173 -11.0173 -11.0172 -11.0172 -10.4360 -10.4360 -10.4358 -10.4358 -8.2857 -8.2857 -8.2842 -8.2842 -7.8407 -7.8407 -7.8400 -7.8400 -7.4294 -7.4294 -7.4280 -7.4280 -6.6226 -6.6226 -6.6214 -6.6214 -5.6656 -5.6656 -5.6653 -5.6653 -5.1055 -5.1055 -5.1046 -5.1046 1.6670 1.6670 1.6697 1.6697 2.4433 2.4433 2.4434 2.4434 2.8252 2.8252 2.8283 2.8283 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 = 0.1667-0.0000-0.1662 ( 4918 PWs) bands (ev): -27.1234 -27.1234 -27.0965 -27.0965 -26.7419 -26.7419 -26.7416 -26.7416 -10.9447 -10.9447 -10.8276 -10.8276 -10.2879 -10.2879 -10.2513 -10.2513 -8.5267 -8.5267 -8.4418 -8.4418 -7.8889 -7.8889 -7.6749 -7.6749 -7.3297 -7.3297 -7.2785 -7.2785 -6.4265 -6.4265 -6.3081 -6.3081 -6.2592 -6.2592 -5.7756 -5.7756 -5.2715 -5.2715 -5.2503 -5.2503 1.6577 1.6577 1.6995 1.6995 1.8014 1.8014 2.1948 2.1948 2.4348 2.4348 2.5268 2.5268 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 0.9999 0.9999 0.8860 0.8860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1362 0.0696 ( 4925 PWs) bands (ev): -27.1204 -27.1204 -27.0907 -27.0907 -26.7510 -26.7510 -26.7424 -26.7424 -10.9532 -10.9532 -10.7949 -10.7949 -10.3178 -10.3178 -10.2512 -10.2512 -8.4859 -8.4859 -8.3848 -8.3848 -7.8949 -7.8949 -7.6124 -7.6124 -7.3683 -7.3683 -7.2596 -7.2596 -6.6007 -6.6007 -6.4879 -6.4879 -6.1475 -6.1475 -5.6904 -5.6904 -5.2786 -5.2786 -5.2447 -5.2447 1.6238 1.6238 1.7341 1.7341 1.8638 1.8638 2.2252 2.2252 2.3673 2.3673 2.6052 2.6052 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 0.9991 0.9991 0.0732 0.0732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1362-0.0966 ( 4927 PWs) bands (ev): -27.1203 -27.1203 -27.0907 -27.0907 -26.7483 -26.7483 -26.7450 -26.7450 -10.9349 -10.9349 -10.8130 -10.8130 -10.2998 -10.2998 -10.2710 -10.2710 -8.4772 -8.4772 -8.3923 -8.3923 -7.8680 -7.8680 -7.6519 -7.6519 -7.3420 -7.3420 -7.2899 -7.2899 -6.5500 -6.5500 -6.5424 -6.5424 -6.0967 -6.0967 -5.7309 -5.7309 -5.2660 -5.2660 -5.2448 -5.2448 1.6797 1.6797 1.7537 1.7537 1.8148 1.8148 2.1990 2.1990 2.4488 2.4488 2.5159 2.5159 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 0.9961 0.9961 0.7443 0.7443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1362 0.4020 ( 4917 PWs) bands (ev): -27.1116 -27.1116 -27.0993 -27.0993 -26.7534 -26.7534 -26.7401 -26.7401 -10.8837 -10.8837 -10.8693 -10.8693 -10.2948 -10.2948 -10.2681 -10.2681 -8.4501 -8.4501 -8.4237 -8.4237 -7.8122 -7.8122 -7.7641 -7.7641 -7.3355 -7.3355 -7.3024 -7.3024 -6.5697 -6.5697 -6.4340 -6.4340 -5.9641 -5.9641 -5.8872 -5.8872 -5.2530 -5.2530 -5.2456 -5.2456 1.7022 1.7022 1.7664 1.7664 1.8958 1.8958 2.0672 2.0672 2.3881 2.3881 2.5478 2.5478 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 0.9999 0.9999 0.9903 0.9903 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1362 0.2358 ( 4904 PWs) bands (ev): -27.1116 -27.1116 -27.0993 -27.0993 -26.7545 -26.7545 -26.7390 -26.7390 -10.9277 -10.9277 -10.8254 -10.8254 -10.3134 -10.3134 -10.2477 -10.2477 -8.4663 -8.4663 -8.4093 -8.4093 -7.8690 -7.8690 -7.6973 -7.6973 -7.3643 -7.3643 -7.2690 -7.2690 -6.5675 -6.5675 -6.4286 -6.4286 -6.0778 -6.0778 -5.7849 -5.7849 -5.2694 -5.2694 -5.2415 -5.2415 1.6671 1.6671 1.7231 1.7231 1.9271 1.9271 2.1177 2.1177 2.3309 2.3309 2.6093 2.6093 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 0.9996 0.9996 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2724 0.1392 ( 4912 PWs) bands (ev): -27.1054 -27.1054 -27.0903 -27.0903 -26.7673 -26.7673 -26.7429 -26.7429 -10.9289 -10.9289 -10.7842 -10.7842 -10.3518 -10.3518 -10.2577 -10.2577 -8.3892 -8.3892 -8.3119 -8.3119 -7.8706 -7.8706 -7.6353 -7.6353 -7.4081 -7.4081 -7.2544 -7.2544 -6.8046 -6.8046 -6.5566 -6.5566 -6.0659 -6.0659 -5.6769 -5.6769 -5.2707 -5.2707 -5.2347 -5.2347 1.6921 1.6921 1.7793 1.7793 1.9648 1.9648 2.1489 2.1489 2.2976 2.2976 2.6689 2.6689 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 0.9753 0.9753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2724-0.0269 ( 4931 PWs) bands (ev): -27.1062 -27.1062 -27.0899 -27.0899 -26.7605 -26.7605 -26.7493 -26.7493 -10.9103 -10.9103 -10.8013 -10.8013 -10.3343 -10.3343 -10.2798 -10.2798 -8.3823 -8.3823 -8.3198 -8.3198 -7.8303 -7.8303 -7.6481 -7.6481 -7.3978 -7.3978 -7.2923 -7.2923 -6.7723 -6.7723 -6.6247 -6.6247 -6.0000 -6.0000 -5.7181 -5.7181 -5.2596 -5.2596 -5.2336 -5.2336 1.7121 1.7121 1.8264 1.8264 1.9360 1.9360 2.1218 2.1218 2.3627 2.3627 2.5948 2.5948 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 0.9998 0.9998 0.5522 0.5522 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2724 0.4716 ( 4916 PWs) bands (ev): -27.1020 -27.1020 -27.0941 -27.0941 -26.7592 -26.7592 -26.7507 -26.7507 -10.8615 -10.8615 -10.8514 -10.8514 -10.3155 -10.3155 -10.2979 -10.2979 -8.3594 -8.3594 -8.3427 -8.3427 -7.7726 -7.7726 -7.7260 -7.7260 -7.3638 -7.3638 -7.3386 -7.3386 -6.7217 -6.7217 -6.6541 -6.6541 -5.8717 -5.8717 -5.8421 -5.8421 -5.2425 -5.2425 -5.2386 -5.2386 1.8003 1.8003 1.8307 1.8307 1.9259 1.9259 2.0263 2.0263 2.4334 2.4334 2.5205 2.5205 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 0.8938 0.8938 0.4746 0.4746 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2724 0.3054 ( 4909 PWs) bands (ev): -27.1004 -27.1004 -27.0953 -27.0953 -26.7668 -26.7668 -26.7435 -26.7435 -10.9048 -10.9048 -10.8096 -10.8096 -10.3439 -10.3439 -10.2649 -10.2649 -8.3733 -8.3733 -8.3277 -8.3277 -7.8426 -7.8426 -7.6814 -7.6814 -7.3977 -7.3977 -7.2777 -7.2777 -6.7825 -6.7825 -6.5614 -6.5614 -5.9942 -5.9942 -5.7426 -5.7426 -5.2607 -5.2607 -5.2321 -5.2321 1.7576 1.7576 1.7739 1.7739 1.9890 1.9890 2.0706 2.0706 2.3016 2.3016 2.6420 2.6420 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 0.9949 0.9949 0.9832 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.1662 ( 4924 PWs) bands (ev): -27.1119 -27.1119 -27.0963 -27.0963 -26.7374 -26.7374 -26.7372 -26.7372 -11.0271 -11.0271 -10.9672 -10.9672 -10.3601 -10.3601 -10.3407 -10.3407 -8.4698 -8.4698 -8.4180 -8.4180 -7.9344 -7.9344 -7.7698 -7.7698 -7.3871 -7.3871 -7.3554 -7.3554 -6.3684 -6.3684 -6.3011 -6.3011 -5.9867 -5.9867 -5.7263 -5.7263 -5.1645 -5.1645 -5.1597 -5.1597 1.5392 1.5392 1.5662 1.5662 2.1106 2.1106 2.4095 2.4095 2.6926 2.6926 2.7530 2.7530 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 = 0.3333-0.1362 0.0696 ( 4942 PWs) bands (ev): -27.1082 -27.1082 -27.0911 -27.0911 -26.7447 -26.7447 -26.7397 -26.7397 -11.0210 -11.0210 -10.9392 -10.9392 -10.3834 -10.3834 -10.3483 -10.3483 -8.4275 -8.4275 -8.3651 -8.3651 -7.9532 -7.9532 -7.7532 -7.7532 -7.4177 -7.4177 -7.3488 -7.3488 -6.4755 -6.4755 -6.4564 -6.4564 -5.9109 -5.9109 -5.6382 -5.6382 -5.1664 -5.1664 -5.1564 -5.1564 1.5982 1.5982 1.6422 1.6422 2.0986 2.0986 2.4233 2.4233 2.6642 2.6642 2.8043 2.8043 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 = 0.3333-0.1362-0.0966 ( 4928 PWs) bands (ev): -27.1082 -27.1082 -27.0911 -27.0911 -26.7431 -26.7431 -26.7412 -26.7412 -11.0123 -11.0123 -10.9501 -10.9501 -10.3747 -10.3747 -10.3597 -10.3597 -8.4189 -8.4189 -8.3694 -8.3694 -7.9315 -7.9315 -7.7660 -7.7660 -7.3963 -7.3963 -7.3689 -7.3689 -6.4847 -6.4847 -6.4452 -6.4452 -5.8985 -5.8985 -5.6744 -5.6744 -5.1601 -5.1601 -5.1522 -5.1522 1.6050 1.6050 1.6447 1.6447 2.1089 2.1089 2.4160 2.4160 2.6954 2.6954 2.7445 2.7445 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 = 0.3333-0.1362 0.4020 ( 4921 PWs) bands (ev): -27.1031 -27.1031 -27.0960 -27.0960 -26.7461 -26.7461 -26.7384 -26.7384 -10.9919 -10.9919 -10.9855 -10.9855 -10.3740 -10.3740 -10.3588 -10.3588 -8.4027 -8.4027 -8.3843 -8.3843 -7.8541 -7.8541 -7.8082 -7.8082 -7.3957 -7.3957 -7.3669 -7.3669 -6.4974 -6.4974 -6.4239 -6.4239 -5.8260 -5.8260 -5.7825 -5.7825 -5.1556 -5.1556 -5.1497 -5.1497 1.5805 1.5805 1.6218 1.6218 2.2216 2.2216 2.3222 2.3222 2.6518 2.6518 2.7477 2.7477 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 = 0.3333-0.1362 0.2358 ( 4923 PWs) bands (ev): -27.1032 -27.1032 -27.0960 -27.0960 -26.7467 -26.7467 -26.7378 -26.7378 -11.0145 -11.0145 -10.9608 -10.9608 -10.3826 -10.3826 -10.3475 -10.3475 -8.4143 -8.4143 -8.3774 -8.3774 -7.8965 -7.8965 -7.7744 -7.7744 -7.4158 -7.4158 -7.3474 -7.3474 -6.4944 -6.4944 -6.4294 -6.4294 -5.8760 -5.8760 -5.7090 -5.7090 -5.1627 -5.1627 -5.1526 -5.1526 1.5745 1.5745 1.6199 1.6199 2.1808 2.1808 2.3634 2.3634 2.6278 2.6278 2.7962 2.7962 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 = 0.3333-0.2724 0.1392 ( 4929 PWs) bands (ev): -27.0965 -27.0965 -27.0878 -27.0878 -26.7575 -26.7575 -26.7435 -26.7435 -11.0000 -11.0000 -10.9237 -10.9237 -10.4163 -10.4163 -10.3667 -10.3667 -8.3396 -8.3396 -8.2840 -8.2840 -7.8986 -7.8986 -7.7476 -7.7476 -7.4600 -7.4600 -7.3479 -7.3479 -6.6955 -6.6955 -6.5771 -6.5771 -5.8230 -5.8230 -5.6068 -5.6068 -5.1594 -5.1594 -5.1481 -5.1481 1.6923 1.6923 1.7323 1.7323 2.2021 2.2021 2.3635 2.3635 2.6005 2.6005 2.8371 2.8371 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2724-0.0269 ( 4935 PWs) bands (ev): -27.0969 -27.0969 -27.0875 -27.0875 -26.7536 -26.7536 -26.7472 -26.7472 -10.9886 -10.9886 -10.9317 -10.9317 -10.4084 -10.4084 -10.3797 -10.3797 -8.3289 -8.3289 -8.2851 -8.2851 -7.8910 -7.8910 -7.7667 -7.7667 -7.4363 -7.4363 -7.3665 -7.3665 -6.6650 -6.6650 -6.6101 -6.6101 -5.8057 -5.8057 -5.6403 -5.6403 -5.1528 -5.1528 -5.1429 -5.1429 1.7158 1.7158 1.7473 1.7473 2.1830 2.1830 2.3725 2.3725 2.6219 2.6219 2.7883 2.7883 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 0.9998 0.9998 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2724 0.4716 ( 4935 PWs) bands (ev): -27.0945 -27.0945 -27.0899 -27.0899 -26.7529 -26.7529 -26.7479 -26.7479 -10.9651 -10.9651 -10.9604 -10.9604 -10.3998 -10.3998 -10.3898 -10.3898 -8.3110 -8.3110 -8.2976 -8.2976 -7.8424 -7.8424 -7.8026 -7.8026 -7.4105 -7.4105 -7.3907 -7.3907 -6.6556 -6.6556 -6.6186 -6.6186 -5.7437 -5.7437 -5.7259 -5.7259 -5.1448 -5.1448 -5.1414 -5.1414 1.7163 1.7163 1.7463 1.7463 2.2380 2.2380 2.3075 2.3075 2.6649 2.6649 2.7266 2.7266 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 0.9998 0.9998 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2724 0.3054 ( 4939 PWs) bands (ev): -27.0936 -27.0936 -27.0907 -27.0907 -26.7572 -26.7572 -26.7438 -26.7438 -10.9898 -10.9898 -10.9391 -10.9391 -10.4133 -10.4133 -10.3713 -10.3713 -8.3262 -8.3262 -8.2917 -8.2917 -7.8657 -7.8657 -7.7678 -7.7678 -7.4497 -7.4497 -7.3575 -7.3575 -6.6903 -6.6903 -6.5802 -6.5802 -5.7981 -5.7981 -5.6567 -5.6567 -5.1538 -5.1538 -5.1435 -5.1435 1.6872 1.6872 1.7348 1.7348 2.2525 2.2525 2.3301 2.3301 2.5790 2.5790 2.8143 2.8143 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.8293 ev ! total energy = -210.56533702 Ry Harris-Foulkes estimate = -210.56533702 Ry estimated scf accuracy < 4.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -148.12050635 Ry hartree contribution = 88.34267618 Ry xc contribution = -51.59764447 Ry ewald contribution = -99.18948296 Ry smearing contrib. (-TS) = -0.00037941 Ry convergence has been achieved in 13 iterations Writing output data file NO.save init_run : 2.14s CPU 2.24s WALL ( 1 calls) electrons : 83.04s CPU 84.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.97s CPU 2.04s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 72.12s CPU 73.41s WALL ( 14 calls) sum_band : 10.59s CPU 10.78s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 0.17s CPU 0.19s WALL ( 14 calls) mix_rho : 0.05s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.15s WALL ( 1798 calls) cegterg : 70.21s CPU 71.24s WALL ( 868 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.55s WALL ( 868 calls) addusdens : 0.18s CPU 0.18s WALL ( 14 calls) Called by *egterg: h_psi : 45.50s CPU 46.33s WALL ( 3546 calls) s_psi : 1.60s CPU 1.66s WALL ( 3546 calls) g_psi : 0.15s CPU 0.11s WALL ( 2616 calls) cdiaghg : 17.05s CPU 17.25s WALL ( 3422 calls) cegterg:over : 2.22s CPU 2.21s WALL ( 2616 calls) cegterg:upda : 1.93s CPU 1.97s WALL ( 2616 calls) cegterg:last : 0.75s CPU 0.72s WALL ( 868 calls) cdiaghg:chol : 0.98s CPU 1.01s WALL ( 3422 calls) cdiaghg:inve : 0.62s CPU 0.60s WALL ( 3422 calls) cdiaghg:para : 1.02s CPU 0.98s WALL ( 6844 calls) Called by h_psi: h_psi:vloc : 40.92s CPU 41.64s WALL ( 3546 calls) h_psi:vnl : 4.42s CPU 4.51s WALL ( 3546 calls) add_vuspsi : 1.58s CPU 1.75s WALL ( 3546 calls) General routines calbec : 3.67s CPU 3.62s WALL ( 4414 calls) fft : 0.13s CPU 0.14s WALL ( 428 calls) ffts : 0.02s CPU 0.02s WALL ( 112 calls) fftw : 45.99s CPU 46.89s WALL ( 541396 calls) interpolate : 0.07s CPU 0.06s WALL ( 112 calls) Parallel routines fft_scatter : 17.54s CPU 18.47s WALL ( 541936 calls) PWSCF : 1m28.76s CPU 1m32.68s WALL This run was terminated on: 20:57: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=