Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:16: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 24 7 1158 779 125 Max 33 25 8 1163 797 130 Sum 1165 899 267 41721 28353 4567 bravais-lattice index = 14 lattice parameter (alat) = 6.7766 a.u. unit-cell volume = 672.4161 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 6.776557 celldm(2)= 1.339654 celldm(3)= 1.612939 celldm(4)= 0.000000 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 1.339654 0.000000 ) a(3) = ( 0.000000 0.000000 1.612939 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.746461 -0.000000 ) b(3) = ( 0.000000 0.000000 0.619986 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 1.00) 4 Sym. Ops., with inversion, found (note: 4 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 = 2 180 deg rotation - cart. axis [1,0,0] 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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 44 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 0.1549965), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3099931), wk = 0.0083333 k( 4) = ( 0.0000000 0.1492923 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1492923 0.1549965), wk = 0.0166667 k( 6) = ( 0.0000000 0.1492923 -0.3099931), wk = 0.0166667 k( 7) = ( 0.0000000 0.2985845 -0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.2985845 0.1549965), wk = 0.0166667 k( 9) = ( 0.0000000 0.2985845 -0.3099931), wk = 0.0166667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 -0.0000000 0.1549965), wk = 0.0333333 k( 12) = ( 0.1666667 -0.0000000 -0.3099931), wk = 0.0166667 k( 13) = ( 0.1666667 0.1492923 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1492923 0.1549965), wk = 0.0333333 k( 15) = ( 0.1666667 0.1492923 -0.3099931), wk = 0.0333333 k( 16) = ( 0.1666667 0.2985845 -0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.2985845 0.1549965), wk = 0.0333333 k( 18) = ( 0.1666667 0.2985845 -0.3099931), wk = 0.0333333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 -0.0000000 0.1549965), wk = 0.0333333 k( 21) = ( 0.3333333 -0.0000000 -0.3099931), wk = 0.0166667 k( 22) = ( 0.3333333 0.1492923 -0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.1492923 0.1549965), wk = 0.0333333 k( 24) = ( 0.3333333 0.1492923 -0.3099931), wk = 0.0333333 k( 25) = ( 0.3333333 0.2985845 -0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.2985845 0.1549965), wk = 0.0333333 k( 27) = ( 0.3333333 0.2985845 -0.3099931), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.1549965), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.3099931), wk = 0.0083333 k( 31) = ( -0.5000000 0.1492923 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.1492923 0.1549965), wk = 0.0166667 k( 33) = ( -0.5000000 0.1492923 -0.3099931), wk = 0.0166667 k( 34) = ( -0.5000000 0.2985845 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.2985845 0.1549965), wk = 0.0166667 k( 36) = ( -0.5000000 0.2985845 -0.3099931), wk = 0.0166667 k( 37) = ( 0.0000000 0.1492923 -0.1549965), wk = 0.0166667 k( 38) = ( 0.0000000 0.2985845 -0.1549965), wk = 0.0166667 k( 39) = ( -0.1666667 0.1492923 -0.1549965), wk = 0.0333333 k( 40) = ( -0.1666667 0.2985845 -0.1549965), wk = 0.0333333 k( 41) = ( -0.3333333 0.1492923 -0.1549965), wk = 0.0333333 k( 42) = ( -0.3333333 0.2985845 -0.1549965), wk = 0.0333333 k( 43) = ( 0.5000000 0.1492923 -0.1549965), wk = 0.0166667 k( 44) = ( 0.5000000 0.2985845 -0.1549965), 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 0.4000000 0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0166667 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0166667 k( 10) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0333333 k( 12) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0166667 k( 13) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2000000 0.2500000), wk = 0.0333333 k( 15) = ( 0.1666667 0.2000000 -0.5000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.4000000 0.2500000), wk = 0.0333333 k( 18) = ( 0.1666667 0.4000000 -0.5000000), wk = 0.0333333 k( 19) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0333333 k( 21) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0166667 k( 22) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0333333 k( 24) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0333333 k( 25) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0333333 k( 27) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0083333 k( 31) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0166667 k( 33) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0166667 k( 34) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0166667 k( 36) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0166667 k( 37) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0166667 k( 38) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0166667 k( 39) = ( -0.1666667 0.2000000 -0.2500000), wk = 0.0333333 k( 40) = ( -0.1666667 0.4000000 -0.2500000), wk = 0.0333333 k( 41) = ( -0.3333333 0.2000000 -0.2500000), wk = 0.0333333 k( 42) = ( -0.3333333 0.4000000 -0.2500000), wk = 0.0333333 k( 43) = ( 0.5000000 0.2000000 -0.2500000), wk = 0.0166667 k( 44) = ( 0.5000000 0.4000000 -0.2500000), wk = 0.0166667 Dense grid: 41721 G-vectors FFT dimensions: ( 36, 45, 54) Smooth grid: 28353 G-vectors FFT dimensions: ( 30, 40, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 218, 48) NL pseudopotentials 0.21 Mb ( 109, 124) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1161) G-vector shells 0.00 Mb ( 597) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 218, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.18 Mb ( 124, 2, 48) Arrays for rho mixing 0.40 Mb ( 3240, 8) Initial potential from superposition of free atoms starting charge 39.99863, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 24.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.3 secs total energy = -205.57323227 Ry Harris-Foulkes estimate = -205.98123384 Ry estimated scf accuracy < 0.55076494 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 4.4 total cpu time spent up to now is 11.9 secs total energy = -204.74512862 Ry Harris-Foulkes estimate = -207.34476441 Ry estimated scf accuracy < 13.16307467 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 3.0 total cpu time spent up to now is 16.5 secs total energy = -205.91239097 Ry Harris-Foulkes estimate = -205.91936268 Ry estimated scf accuracy < 0.03716866 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-05, avg # of iterations = 2.1 total cpu time spent up to now is 19.5 secs total energy = -205.90828849 Ry Harris-Foulkes estimate = -205.91897752 Ry estimated scf accuracy < 0.05809600 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-05, avg # of iterations = 2.5 total cpu time spent up to now is 22.5 secs total energy = -205.91315418 Ry Harris-Foulkes estimate = -205.91954312 Ry estimated scf accuracy < 0.06736595 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-05, avg # of iterations = 1.0 total cpu time spent up to now is 25.1 secs total energy = -205.91608224 Ry Harris-Foulkes estimate = -205.91614227 Ry estimated scf accuracy < 0.00048850 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 4.8 total cpu time spent up to now is 30.4 secs total energy = -205.91636144 Ry Harris-Foulkes estimate = -205.91640531 Ry estimated scf accuracy < 0.00071080 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 1.0 total cpu time spent up to now is 33.0 secs total energy = -205.91636214 Ry Harris-Foulkes estimate = -205.91637305 Ry estimated scf accuracy < 0.00014948 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-07, avg # of iterations = 1.1 total cpu time spent up to now is 35.5 secs total energy = -205.91636576 Ry Harris-Foulkes estimate = -205.91636689 Ry estimated scf accuracy < 0.00001178 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-08, avg # of iterations = 3.9 total cpu time spent up to now is 39.2 secs total energy = -205.91636828 Ry Harris-Foulkes estimate = -205.91636843 Ry estimated scf accuracy < 0.00000258 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-09, avg # of iterations = 1.2 total cpu time spent up to now is 41.8 secs total energy = -205.91636824 Ry Harris-Foulkes estimate = -205.91636834 Ry estimated scf accuracy < 0.00000108 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 1.1 total cpu time spent up to now is 44.4 secs total energy = -205.91636829 Ry Harris-Foulkes estimate = -205.91636829 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 4.2 total cpu time spent up to now is 49.7 secs total energy = -205.91636830 Ry Harris-Foulkes estimate = -205.91636831 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 2.3 total cpu time spent up to now is 52.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3551 PWs) bands (ev): -6.0521 -6.0521 -3.8368 -3.8368 -2.7933 -2.7933 -2.2346 -2.2346 3.0148 3.0148 4.2430 4.2430 5.3514 5.3514 5.4456 5.4456 6.5033 6.5033 6.6315 6.6315 6.8277 6.8277 6.9756 6.9756 7.0246 7.0246 8.7983 8.7983 9.0663 9.0663 9.2199 9.2199 9.2335 9.2335 9.2457 9.2457 9.3087 9.3087 9.6526 9.6526 10.9406 10.9406 11.2417 11.2417 12.6430 12.6430 12.7969 12.7969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1550 ( 3536 PWs) bands (ev): -5.8407 -5.8407 -4.4087 -4.4087 -2.4829 -2.4829 -2.2210 -2.2210 3.1918 3.1918 4.6228 4.6228 4.8115 4.8115 5.7598 5.7598 5.9360 5.9360 6.5457 6.5457 6.7454 6.7454 7.1522 7.1522 7.9291 7.9291 8.3593 8.3593 8.9706 8.9706 8.9951 8.9951 9.2131 9.2131 9.4231 9.4231 9.4817 9.4817 9.7275 9.7275 10.8564 10.8564 10.9051 10.9051 12.4539 12.4539 12.5267 12.5267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3100 ( 3568 PWs) bands (ev): -5.2443 -5.2443 -5.2443 -5.2443 -2.2505 -2.2505 -2.2505 -2.2505 3.7617 3.7617 3.7617 3.7617 5.4581 5.4581 5.4581 5.4581 6.6307 6.6307 6.6307 6.6307 6.8836 6.8836 6.8836 6.8836 7.6504 7.6504 7.6504 7.6504 9.1182 9.1182 9.1182 9.1182 9.2512 9.2512 9.2512 9.2512 9.7194 9.7194 9.7194 9.7194 10.8118 10.8118 10.8118 10.8118 12.2451 12.2451 12.2451 12.2451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1493-0.0000 ( 3541 PWs) bands (ev): -5.8403 -5.8403 -3.8357 -3.8357 -2.8153 -2.8153 -2.7400 -2.7400 3.7853 3.7853 3.9337 3.9337 3.9561 3.9561 6.3077 6.3077 6.4404 6.4404 6.7797 6.7797 7.1817 7.1817 7.2807 7.2807 7.5205 7.5205 8.9031 8.9031 8.9967 8.9967 9.1074 9.1074 9.2064 9.2064 9.2775 9.2775 9.4745 9.4745 9.8063 9.8063 11.0893 11.0893 11.4899 11.4899 11.8845 11.8845 12.4306 12.4306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1493 0.1550 ( 3549 PWs) bands (ev): -5.6346 -5.6346 -4.2884 -4.2884 -2.8352 -2.8352 -2.5628 -2.5628 3.6582 3.6582 3.9612 3.9612 4.7337 4.7337 6.3343 6.3343 6.4046 6.4046 6.6529 6.6529 6.7589 6.7589 7.4399 7.4399 7.5654 7.5654 8.5869 8.5869 8.9667 8.9667 9.1270 9.1270 9.2165 9.2165 9.2748 9.2748 9.3054 9.3054 9.8960 9.8960 10.9598 10.9598 11.3219 11.3219 12.1910 12.1910 12.3627 12.3627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1493-0.3100 ( 3540 PWs) bands (ev): -5.0599 -5.0599 -5.0599 -5.0599 -2.6467 -2.6467 -2.6467 -2.6467 3.8486 3.8486 3.8486 3.8486 5.9131 5.9131 5.9131 5.9131 6.4843 6.4843 6.4843 6.4843 6.8022 6.8022 6.8022 6.8022 7.9654 7.9654 7.9654 7.9654 8.9072 8.9072 8.9072 8.9072 9.2735 9.2735 9.2735 9.2735 9.6379 9.6379 9.6379 9.6379 11.0459 11.0459 11.0459 11.0459 12.3574 12.3574 12.3574 12.3574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2986-0.0000 ( 3536 PWs) bands (ev): -5.2295 -5.2295 -4.3492 -4.3492 -3.0850 -3.0850 -2.9237 -2.9237 3.1614 3.1614 3.1958 3.1958 5.8630 5.8630 6.2698 6.2698 6.4548 6.4548 6.8042 6.8042 7.2277 7.2277 7.9005 7.9005 7.9893 7.9893 8.5115 8.5115 8.8101 8.8101 9.2070 9.2070 9.3089 9.3089 9.3463 9.3463 9.6410 9.6410 10.1190 10.1190 11.3418 11.3418 11.4511 11.4511 11.7864 11.7864 12.0915 12.0915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2986 0.1550 ( 3555 PWs) bands (ev): -5.0469 -5.0469 -4.2990 -4.2990 -3.4233 -3.4233 -3.0411 -3.0411 3.4190 3.4190 3.8370 3.8370 5.4505 5.4505 6.2769 6.2769 6.4052 6.4052 6.6573 6.6573 7.3527 7.3527 8.0964 8.0964 8.2034 8.2034 8.5026 8.5026 8.6850 8.6850 8.9781 8.9781 9.1722 9.1722 9.3039 9.3039 9.3621 9.3621 9.8675 9.8675 11.0452 11.0452 11.6416 11.6416 11.8871 11.8871 12.1276 12.1276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2986-0.3100 ( 3554 PWs) bands (ev): -4.5820 -4.5820 -4.5819 -4.5819 -3.4279 -3.4279 -3.4279 -3.4279 4.1691 4.1691 4.1691 4.1691 5.5601 5.5601 5.5601 5.5601 6.3235 6.3235 6.3235 6.3235 7.8845 7.8845 7.8845 7.8845 8.5454 8.5454 8.5454 8.5454 8.7775 8.7775 8.7775 8.7775 9.1734 9.1734 9.1734 9.1734 9.3421 9.3421 9.3421 9.3421 10.9771 10.9771 10.9771 10.9771 12.0467 12.0467 12.0467 12.0467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 3555 PWs) bands (ev): -5.8379 -5.8379 -3.8381 -3.8381 -2.6889 -2.6889 -2.1965 -2.1965 3.2912 3.2912 4.2436 4.2436 5.2286 5.2286 5.4254 5.4254 5.6939 5.6939 6.4791 6.4791 6.6339 6.6339 6.9803 6.9803 7.3256 7.3256 7.6871 7.6871 8.7305 8.7305 9.0542 9.0542 9.1629 9.1629 9.1775 9.1775 9.8129 9.8129 9.9124 9.9124 11.0620 11.0620 11.2809 11.2809 11.8377 11.8377 12.4567 12.4567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1550 ( 3537 PWs) bands (ev): -5.6355 -5.6355 -4.3103 -4.3103 -2.4681 -2.4681 -2.1999 -2.1999 3.4469 3.4469 4.7735 4.7735 4.9298 4.9298 5.1181 5.1181 5.7675 5.7675 6.0552 6.0552 6.4828 6.4828 7.3314 7.3314 7.4231 7.4231 7.9184 7.9184 8.8351 8.8351 8.9016 8.9016 9.1624 9.1624 9.4883 9.4883 9.7076 9.7076 9.9028 9.9028 11.0338 11.0338 11.3438 11.3438 11.7485 11.7485 11.8553 11.8553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3100 ( 3540 PWs) bands (ev): -5.0713 -5.0713 -5.0712 -5.0712 -2.2610 -2.2610 -2.2588 -2.2588 3.9508 3.9508 3.9655 3.9655 5.2915 5.2915 5.2996 5.2996 6.1178 6.1178 6.1350 6.1350 6.5036 6.5036 6.5301 6.5301 7.6459 7.6459 7.7181 7.7181 8.9323 8.9323 8.9362 8.9362 9.3091 9.3091 9.3506 9.3506 9.9112 9.9112 9.9208 9.9208 11.2082 11.2082 11.2207 11.2207 11.6954 11.6954 11.7592 11.7592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1493-0.0000 ( 3541 PWs) bands (ev): -5.6345 -5.6345 -3.8328 -3.8328 -2.7236 -2.7236 -2.6431 -2.6431 3.9590 3.9590 4.0241 4.0241 4.0573 4.0573 5.5441 5.5441 6.3002 6.3002 6.7329 6.7329 6.8337 6.8337 7.1788 7.1788 7.3587 7.3587 7.8311 7.8311 8.8146 8.8146 8.9018 8.9018 9.2404 9.2404 9.3085 9.3085 9.7671 9.7671 9.9686 9.9686 11.2951 11.2951 11.4230 11.4230 11.5704 11.5704 12.0333 12.0333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1493 0.1550 ( 3548 PWs) bands (ev): -5.4383 -5.4383 -4.2038 -4.2038 -2.7541 -2.7541 -2.5233 -2.5233 3.7963 3.7963 4.0552 4.0552 4.5903 4.5903 5.8035 5.8035 6.1232 6.1232 6.5031 6.5031 6.7447 6.7447 7.0688 7.0688 7.3814 7.3814 7.9299 7.9299 8.7977 8.7977 9.0163 9.0163 9.2217 9.2217 9.4025 9.4025 9.5977 9.5977 9.9541 9.9541 11.0984 11.0984 11.3605 11.3605 11.6145 11.6145 11.8400 11.8400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1493-0.3100 ( 3546 PWs) bands (ev): -4.8979 -4.8979 -4.8979 -4.8979 -2.6046 -2.6046 -2.6029 -2.6029 3.8626 3.8626 3.8772 3.8772 5.6079 5.6079 5.6356 5.6356 6.1249 6.1249 6.1423 6.1423 6.7640 6.7640 6.7909 6.7909 7.6996 7.6996 7.7505 7.7505 8.7290 8.7290 8.7308 8.7308 9.3544 9.3544 9.3833 9.3833 9.8140 9.8140 9.8231 9.8231 11.1186 11.1186 11.1345 11.1345 11.6577 11.6577 11.6676 11.6676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2986-0.0000 ( 3542 PWs) bands (ev): -5.0533 -5.0533 -4.2473 -4.2473 -3.0070 -3.0070 -2.8552 -2.8552 3.3563 3.3563 3.4446 3.4446 5.4118 5.4118 5.9218 5.9218 6.1223 6.1223 6.7034 6.7034 6.9894 6.9894 7.1539 7.1539 7.5214 7.5214 8.1708 8.1708 8.8702 8.8702 9.1498 9.1498 9.2990 9.2990 9.4161 9.4161 9.7884 9.7884 9.9314 9.9314 10.8623 10.8623 11.0372 11.0372 11.7708 11.7708 12.0315 12.0315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2986 0.1550 ( 3546 PWs) bands (ev): -4.8828 -4.8828 -4.2138 -4.2138 -3.2789 -3.2789 -2.9646 -2.9646 3.5349 3.5349 3.8978 3.8978 5.0084 5.0084 5.7263 5.7263 6.4008 6.4008 6.4921 6.4921 7.1935 7.1935 7.5269 7.5269 7.8299 7.8299 8.0230 8.0230 8.6110 8.6110 8.8789 8.8789 9.3079 9.3079 9.3403 9.3403 9.6073 9.6073 9.8411 9.8411 10.8807 10.8807 11.5055 11.5055 11.6701 11.6701 11.8071 11.8071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2986-0.3100 ( 3544 PWs) bands (ev): -4.4619 -4.4619 -4.4617 -4.4617 -3.2930 -3.2930 -3.2924 -3.2924 4.0898 4.0898 4.1026 4.1026 4.9406 4.9406 4.9561 4.9561 6.7325 6.7325 6.7491 6.7491 7.4469 7.4469 7.4908 7.4908 7.9721 7.9721 7.9843 7.9843 8.5132 8.5132 8.5614 8.5614 9.3860 9.3860 9.3921 9.3921 9.5192 9.5192 9.5217 9.5217 11.0967 11.0967 11.1138 11.1138 11.6394 11.6394 11.6564 11.6564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 3544 PWs) bands (ev): -5.2567 -5.2567 -3.9943 -3.9943 -2.4398 -2.4398 -2.1446 -2.1446 3.8142 3.8142 4.0902 4.0902 5.0088 5.0088 5.0584 5.0584 5.5464 5.5464 5.8067 5.8067 5.9249 5.9249 6.7446 6.7446 6.9300 6.9300 7.7962 7.7962 8.5654 8.5654 8.6248 8.6248 9.0797 9.0797 9.2896 9.2896 9.7671 9.7671 9.8422 9.8422 10.9119 10.9119 11.2384 11.2384 11.4097 11.4097 11.8481 11.8481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1550 ( 3534 PWs) bands (ev): -5.0904 -5.0904 -4.1892 -4.1892 -2.4363 -2.4363 -2.2012 -2.2012 3.8528 3.8528 4.1665 4.1665 4.4158 4.4158 5.3604 5.3604 5.5971 5.5971 5.8222 5.8222 6.3688 6.3688 6.6981 6.6981 7.2537 7.2537 7.5749 7.5749 8.5254 8.5254 8.5478 8.5478 9.1030 9.1030 9.3891 9.3891 9.6795 9.6795 9.8031 9.8031 10.8521 10.8521 10.8965 10.8965 11.5479 11.5479 11.7036 11.7036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3100 ( 3530 PWs) bands (ev): -4.6589 -4.6589 -4.6584 -4.6584 -2.3395 -2.3395 -2.3365 -2.3365 3.8639 3.8639 3.9286 3.9286 4.7394 4.7394 4.7957 4.7957 6.2403 6.2403 6.2663 6.2663 6.3279 6.3279 6.3668 6.3668 7.5541 7.5541 7.5877 7.5877 8.5239 8.5239 8.5263 8.5263 9.0162 9.0162 9.0561 9.0561 9.7925 9.7925 9.8076 9.8076 10.6312 10.6312 10.6695 10.6695 12.1279 12.1279 12.1441 12.1441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1493-0.0000 ( 3533 PWs) bands (ev): -5.0827 -5.0827 -3.9525 -3.9525 -2.5201 -2.5201 -2.4545 -2.4545 4.0340 4.0340 4.1273 4.1273 4.3000 4.3000 4.9892 4.9892 5.6444 5.6444 6.2827 6.2827 6.3963 6.3963 6.5474 6.5474 7.0365 7.0365 7.1980 7.1980 8.6703 8.6703 8.7472 8.7472 9.1605 9.1605 9.3582 9.3582 9.7705 9.7705 9.8310 9.8310 10.9969 10.9969 11.1919 11.1919 11.4111 11.4111 11.5794 11.5794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1493 0.1550 ( 3534 PWs) bands (ev): -4.9239 -4.9239 -4.1059 -4.1059 -2.5850 -2.5850 -2.4598 -2.4598 3.5809 3.5809 3.9181 3.9181 4.7596 4.7596 5.1365 5.1365 5.6171 5.6171 6.3289 6.3289 6.4004 6.4004 6.8074 6.8074 7.1065 7.1065 7.5395 7.5395 8.5786 8.5786 8.7676 8.7676 9.1081 9.1081 9.3640 9.3640 9.6787 9.6787 9.7914 9.7914 10.6689 10.6689 11.1019 11.1019 11.4518 11.4518 12.1884 12.1884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1493-0.3100 ( 3524 PWs) bands (ev): -4.5195 -4.5195 -4.5191 -4.5191 -2.5495 -2.5495 -2.5473 -2.5473 3.5084 3.5084 3.5327 3.5327 5.0831 5.0831 5.1007 5.1007 5.9856 5.9856 6.0163 6.0163 6.6929 6.6929 6.7453 6.7453 7.6201 7.6201 7.6425 7.6425 8.5725 8.5725 8.5767 8.5767 9.1669 9.1669 9.2040 9.2040 9.7037 9.7037 9.7130 9.7130 10.7504 10.7504 10.7782 10.7782 11.9315 11.9315 11.9521 11.9521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2986-0.0000 ( 3541 PWs) bands (ev): -4.6077 -4.6077 -4.0727 -4.0727 -2.8469 -2.8469 -2.7333 -2.7333 3.7853 3.7853 4.1168 4.1168 4.7262 4.7262 4.8985 4.8985 5.4280 5.4280 5.9117 5.9117 6.3552 6.3552 6.6872 6.6872 7.1924 7.1924 7.3397 7.3397 8.8920 8.8920 9.1229 9.1229 9.1999 9.1999 9.4032 9.4032 9.6986 9.6986 9.7214 9.7214 10.7917 10.7917 10.9691 10.9691 11.5412 11.5412 11.8263 11.8263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2986 0.1550 ( 3542 PWs) bands (ev): -4.4801 -4.4801 -4.0630 -4.0630 -2.9562 -2.9562 -2.8183 -2.8183 3.5035 3.5035 4.0142 4.0142 4.2033 4.2033 4.9114 4.9114 5.6743 5.6743 6.3879 6.3879 6.9119 6.9119 7.0460 7.0460 7.3037 7.3037 7.4284 7.4284 8.8627 8.8627 8.9488 8.9488 9.2445 9.2445 9.3711 9.3711 9.6621 9.6621 9.6836 9.6836 10.8109 10.8109 11.2873 11.2873 11.5335 11.5335 11.7350 11.7350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2986-0.3100 ( 3540 PWs) bands (ev): -4.2016 -4.2016 -4.2015 -4.2015 -2.9861 -2.9861 -2.9854 -2.9854 3.5758 3.5758 3.5875 3.5875 4.2405 4.2405 4.2495 4.2495 6.6382 6.6382 6.6889 6.6889 7.1042 7.1042 7.1739 7.1739 7.6813 7.6813 7.6898 7.6898 8.6199 8.6199 8.6298 8.6298 9.4090 9.4090 9.4157 9.4157 9.5667 9.5667 9.5761 9.5761 11.1468 11.1468 11.1550 11.1550 11.6742 11.6742 11.7089 11.7089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 3542 PWs) bands (ev): -4.5229 -4.5229 -4.5229 -4.5229 -2.2125 -2.2125 -2.2124 -2.2124 3.9925 3.9925 3.9925 3.9925 5.0562 5.0562 5.0563 5.0563 5.2557 5.2557 5.2557 5.2557 6.1446 6.1446 6.1446 6.1446 7.3425 7.3425 7.3425 7.3425 8.6045 8.6045 8.6045 8.6045 9.2804 9.2804 9.2804 9.2804 9.5752 9.5752 9.5752 9.5752 11.1087 11.1087 11.1087 11.1087 11.3741 11.3741 11.3741 11.3741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1550 ( 3556 PWs) bands (ev): -4.4633 -4.4633 -4.4627 -4.4627 -2.3198 -2.3198 -2.3179 -2.3179 3.6332 3.6332 3.6608 3.6608 4.9802 4.9802 5.0370 5.0370 5.9310 5.9310 6.0576 6.0576 6.4295 6.4295 6.4408 6.4408 6.9992 6.9992 7.0002 7.0002 8.4153 8.4153 8.4266 8.4266 9.1548 9.1548 9.1796 9.1796 9.5779 9.5779 9.5959 9.5959 10.6845 10.6845 10.7085 10.7085 11.9423 11.9423 11.9725 11.9725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3100 ( 3516 PWs) bands (ev): -4.3978 -4.3978 -4.3969 -4.3969 -2.4319 -2.4319 -2.4292 -2.4292 3.4144 3.4144 3.4563 3.4563 5.1190 5.1190 5.1316 5.1316 6.2344 6.2344 6.3175 6.3175 6.3793 6.3793 6.3880 6.3880 7.4521 7.4521 7.4888 7.4888 8.2607 8.2607 8.2634 8.2634 8.7673 8.7673 8.8030 8.8030 9.5826 9.5826 9.6027 9.6027 10.4306 10.4306 10.4728 10.4728 12.0528 12.0528 12.0767 12.0767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1493 0.0000 ( 3546 PWs) bands (ev): -4.4078 -4.4078 -4.4076 -4.4076 -2.3879 -2.3879 -2.3841 -2.3841 4.0544 4.0544 4.0833 4.0833 4.5220 4.5220 4.5512 4.5512 5.6938 5.6938 5.7033 5.7033 6.1935 6.1935 6.2029 6.2029 7.1859 7.1859 7.1946 7.1946 8.5334 8.5334 8.5771 8.5771 9.3007 9.3007 9.3177 9.3177 9.5875 9.5875 9.6018 9.6018 10.9269 10.9269 10.9373 10.9373 11.3504 11.3504 11.3504 11.3504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1493 0.1550 ( 3542 PWs) bands (ev): -4.3518 -4.3518 -4.3492 -4.3492 -2.4668 -2.4668 -2.4639 -2.4639 3.3075 3.3075 3.5897 3.5897 5.0181 5.0181 5.2189 5.2189 5.4075 5.4075 6.0810 6.0810 6.3120 6.3120 6.6718 6.6718 7.0915 7.0915 7.2405 7.2405 8.5831 8.5831 8.6869 8.6869 9.1304 9.1304 9.2740 9.2740 9.5854 9.5854 9.6061 9.6061 10.5701 10.5701 11.0956 11.0956 11.6582 11.6582 11.6868 11.6868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1493-0.3100 ( 3520 PWs) bands (ev): -4.2884 -4.2884 -4.2876 -4.2876 -2.5517 -2.5517 -2.5498 -2.5498 3.1449 3.1449 3.1638 3.1638 5.0655 5.0655 5.0938 5.0938 5.8769 5.8769 5.9122 5.9122 6.8015 6.8015 6.8736 6.8736 7.4851 7.4851 7.5038 7.5038 8.6349 8.6349 8.6419 8.6419 8.9333 8.9333 8.9746 8.9746 9.5907 9.5907 9.6052 9.6052 10.6307 10.6307 10.6587 10.6587 12.3017 12.3017 12.3246 12.3246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2986 0.0000 ( 3542 PWs) bands (ev): -4.1666 -4.1666 -4.1658 -4.1658 -2.7278 -2.7278 -2.7215 -2.7215 4.1640 4.1640 4.1719 4.1719 4.5520 4.5520 4.5657 4.5657 5.2781 5.2781 5.3584 5.3584 6.2319 6.2319 6.3231 6.3231 6.8136 6.8136 6.8595 6.8595 8.9990 8.9990 9.0511 9.0511 9.3489 9.3489 9.3754 9.3754 9.6067 9.6067 9.6236 9.6236 11.0025 11.0025 11.0089 11.0089 11.4192 11.4192 11.4985 11.4985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2986 0.1550 ( 3534 PWs) bands (ev): -4.1162 -4.1162 -4.1138 -4.1138 -2.7660 -2.7660 -2.7613 -2.7613 3.4294 3.4294 3.6362 3.6362 4.1330 4.1330 4.2893 4.2893 6.0791 6.0791 6.2749 6.2749 6.6832 6.6832 6.7955 6.7955 7.0316 7.0316 7.0838 7.0838 9.0417 9.0417 9.0822 9.0822 9.1430 9.1430 9.4177 9.4177 9.6027 9.6027 9.6239 9.6239 10.9078 10.9078 11.2494 11.2494 11.3259 11.3259 11.5782 11.5782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2986-0.3100 ( 3544 PWs) bands (ev): -4.0596 -4.0596 -4.0592 -4.0592 -2.8080 -2.8080 -2.8075 -2.8075 3.1947 3.1947 3.1983 3.1983 3.9090 3.9090 3.9135 3.9135 6.6239 6.6239 6.6749 6.6749 7.0138 7.0138 7.0984 7.0984 7.6683 7.6683 7.6751 7.6751 8.7128 8.7128 8.7245 8.7245 9.3924 9.3924 9.4121 9.4121 9.6101 9.6101 9.6134 9.6134 11.1200 11.1200 11.1202 11.1202 11.7097 11.7097 11.7498 11.7498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1493-0.1550 ( 3549 PWs) bands (ev): -5.6346 -5.6346 -4.2884 -4.2884 -2.8352 -2.8352 -2.5628 -2.5628 3.6582 3.6582 3.9612 3.9612 4.7337 4.7337 6.3343 6.3343 6.4046 6.4046 6.6529 6.6529 6.7589 6.7589 7.4399 7.4399 7.5654 7.5654 8.5869 8.5869 8.9667 8.9667 9.1270 9.1270 9.2164 9.2164 9.2748 9.2748 9.3054 9.3054 9.8961 9.8961 10.9598 10.9598 11.3219 11.3219 12.1910 12.1910 12.3627 12.3627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2986-0.1550 ( 3555 PWs) bands (ev): -5.0469 -5.0469 -4.2990 -4.2990 -3.4233 -3.4233 -3.0412 -3.0412 3.4190 3.4190 3.8370 3.8370 5.4505 5.4505 6.2769 6.2769 6.4052 6.4052 6.6573 6.6573 7.3527 7.3527 8.0964 8.0964 8.2034 8.2034 8.5026 8.5026 8.6850 8.6850 8.9781 8.9781 9.1722 9.1722 9.3039 9.3039 9.3621 9.3621 9.8675 9.8675 11.0452 11.0452 11.6416 11.6416 11.8871 11.8871 12.1276 12.1276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1493-0.1550 ( 3548 PWs) bands (ev): -5.4383 -5.4383 -4.2038 -4.2038 -2.7541 -2.7541 -2.5233 -2.5233 3.7963 3.7963 4.0552 4.0552 4.5903 4.5903 5.8035 5.8035 6.1232 6.1232 6.5031 6.5031 6.7447 6.7447 7.0688 7.0688 7.3814 7.3814 7.9299 7.9299 8.7976 8.7976 9.0163 9.0163 9.2217 9.2217 9.4025 9.4025 9.5977 9.5977 9.9541 9.9541 11.0984 11.0984 11.3605 11.3605 11.6145 11.6145 11.8400 11.8400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.2986-0.1550 ( 3546 PWs) bands (ev): -4.8828 -4.8828 -4.2138 -4.2138 -3.2789 -3.2789 -2.9646 -2.9646 3.5349 3.5349 3.8978 3.8978 5.0084 5.0084 5.7264 5.7264 6.4008 6.4008 6.4921 6.4921 7.1935 7.1935 7.5269 7.5269 7.8299 7.8299 8.0230 8.0230 8.6110 8.6110 8.8789 8.8789 9.3078 9.3078 9.3403 9.3403 9.6073 9.6073 9.8411 9.8411 10.8807 10.8807 11.5055 11.5055 11.6701 11.6701 11.8071 11.8071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1493-0.1550 ( 3534 PWs) bands (ev): -4.9239 -4.9239 -4.1059 -4.1059 -2.5850 -2.5850 -2.4598 -2.4598 3.5809 3.5809 3.9181 3.9181 4.7596 4.7596 5.1365 5.1365 5.6171 5.6171 6.3289 6.3289 6.4004 6.4004 6.8074 6.8074 7.1065 7.1065 7.5395 7.5395 8.5786 8.5786 8.7676 8.7676 9.1081 9.1081 9.3640 9.3640 9.6787 9.6787 9.7914 9.7914 10.6689 10.6689 11.1019 11.1019 11.4518 11.4518 12.1884 12.1884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2986-0.1550 ( 3542 PWs) bands (ev): -4.4801 -4.4801 -4.0630 -4.0630 -2.9562 -2.9562 -2.8183 -2.8183 3.5035 3.5035 4.0142 4.0142 4.2033 4.2033 4.9114 4.9114 5.6743 5.6743 6.3879 6.3879 6.9119 6.9119 7.0460 7.0460 7.3037 7.3037 7.4284 7.4284 8.8627 8.8627 8.9488 8.9488 9.2445 9.2445 9.3711 9.3711 9.6621 9.6621 9.6836 9.6836 10.8109 10.8109 11.2873 11.2873 11.5335 11.5335 11.7350 11.7350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1493-0.1550 ( 3542 PWs) bands (ev): -4.3519 -4.3519 -4.3491 -4.3491 -2.4668 -2.4668 -2.4639 -2.4639 3.3075 3.3075 3.5897 3.5897 5.0181 5.0181 5.2189 5.2189 5.4075 5.4075 6.0810 6.0810 6.3120 6.3120 6.6717 6.6717 7.0915 7.0915 7.2406 7.2406 8.5831 8.5831 8.6869 8.6869 9.1304 9.1304 9.2740 9.2740 9.5854 9.5854 9.6061 9.6061 10.5701 10.5701 11.0956 11.0956 11.6582 11.6582 11.6868 11.6868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2986-0.1550 ( 3534 PWs) bands (ev): -4.1163 -4.1163 -4.1138 -4.1138 -2.7660 -2.7660 -2.7613 -2.7613 3.4294 3.4294 3.6362 3.6362 4.1330 4.1330 4.2893 4.2893 6.0791 6.0791 6.2749 6.2749 6.6832 6.6832 6.7955 6.7955 7.0316 7.0316 7.0838 7.0838 9.0417 9.0417 9.0822 9.0822 9.1430 9.1430 9.4177 9.4177 9.6027 9.6027 9.6239 9.6239 10.9078 10.9078 11.2494 11.2494 11.3259 11.3259 11.5782 11.5782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2792 ev ! total energy = -205.91636830 Ry Harris-Foulkes estimate = -205.91636830 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 4.22840795 Ry hartree contribution = 31.84226221 Ry xc contribution = -87.65105653 Ry ewald contribution = -154.33598193 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 14 iterations Writing output data file FeSe2.save init_run : 1.62s CPU 1.72s WALL ( 1 calls) electrons : 48.45s CPU 49.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.22s CPU 1.28s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.20s CPU 42.21s WALL ( 14 calls) sum_band : 6.66s CPU 6.76s WALL ( 14 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.05s CPU 0.03s WALL ( 15 calls) newd : 0.54s CPU 0.53s WALL ( 15 calls) mix_rho : 0.02s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 1276 calls) cegterg : 39.62s CPU 40.15s WALL ( 616 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.47s WALL ( 616 calls) addusdens : 0.26s CPU 0.26s WALL ( 14 calls) Called by *egterg: h_psi : 24.77s CPU 25.43s WALL ( 2182 calls) s_psi : 1.49s CPU 1.42s WALL ( 2182 calls) g_psi : 0.05s CPU 0.06s WALL ( 1522 calls) cdiaghg : 10.72s CPU 10.58s WALL ( 2138 calls) cegterg:over : 1.18s CPU 1.23s WALL ( 1522 calls) cegterg:upda : 0.89s CPU 0.95s WALL ( 1522 calls) cegterg:last : 0.37s CPU 0.37s WALL ( 617 calls) cdiaghg:chol : 0.58s CPU 0.63s WALL ( 2138 calls) cdiaghg:inve : 0.32s CPU 0.37s WALL ( 2138 calls) cdiaghg:para : 0.66s CPU 0.62s WALL ( 4276 calls) Called by h_psi: h_psi:vloc : 21.26s CPU 21.81s WALL ( 2182 calls) h_psi:vnl : 3.48s CPU 3.55s WALL ( 2182 calls) add_vuspsi : 1.74s CPU 1.70s WALL ( 2182 calls) General routines calbec : 2.26s CPU 2.37s WALL ( 2798 calls) fft : 0.09s CPU 0.08s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 23.81s CPU 24.55s WALL ( 372488 calls) interpolate : 0.03s CPU 0.04s WALL ( 116 calls) Parallel routines fft_scatter : 10.00s CPU 10.29s WALL ( 373053 calls) PWSCF : 52.80s CPU 55.47s WALL This run was terminated on: 18:17: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=