Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 3:14 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 68 68 19 3136 3136 464 Max 69 69 20 3141 3141 468 Sum 2453 2453 687 112943 112943 16783 bravais-lattice index = 14 lattice parameter (alat) = 9.2284 a.u. unit-cell volume = 799.8582 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.228371 celldm(2)= 1.000000 celldm(3)= 1.271644 celldm(4)= 0.356232 celldm(5)= 0.356232 celldm(6)= 0.475848 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.475848 0.879528 0.000000 ) a(3) = ( 0.453000 0.269964 1.157146 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.541026 -0.265258 ) b(2) = ( 0.000000 1.136974 -0.265258 ) b(3) = ( 0.000000 0.000000 0.864195 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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) Li 3.00 6.94100 Li( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2160487), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4320975), wk = 0.0100000 k( 4) = ( 0.0000000 0.2273948 -0.0530516), wk = 0.0200000 k( 5) = ( 0.0000000 0.2273948 0.1629971), wk = 0.0200000 k( 6) = ( 0.0000000 0.2273948 -0.4851490), wk = 0.0200000 k( 7) = ( 0.0000000 0.2273948 -0.2691003), wk = 0.0200000 k( 8) = ( 0.0000000 0.4547895 -0.1061032), wk = 0.0200000 k( 9) = ( 0.0000000 0.4547895 0.1099456), wk = 0.0200000 k( 10) = ( 0.0000000 0.4547895 -0.5382006), wk = 0.0200000 k( 11) = ( 0.0000000 0.4547895 -0.3221519), wk = 0.0200000 k( 12) = ( 0.2000000 -0.1082052 -0.0530516), wk = 0.0200000 k( 13) = ( 0.2000000 -0.1082052 0.1629971), wk = 0.0200000 k( 14) = ( 0.2000000 -0.1082052 -0.4851490), wk = 0.0200000 k( 15) = ( 0.2000000 -0.1082052 -0.2691003), wk = 0.0200000 k( 16) = ( 0.2000000 0.1191895 -0.1061032), wk = 0.0200000 k( 17) = ( 0.2000000 0.1191895 0.1099456), wk = 0.0200000 k( 18) = ( 0.2000000 0.1191895 -0.5382006), wk = 0.0200000 k( 19) = ( 0.2000000 0.1191895 -0.3221519), wk = 0.0200000 k( 20) = ( 0.2000000 0.3465843 -0.1591547), wk = 0.0200000 k( 21) = ( 0.2000000 0.3465843 0.0568940), wk = 0.0200000 k( 22) = ( 0.2000000 0.3465843 -0.5912522), wk = 0.0200000 k( 23) = ( 0.2000000 0.3465843 -0.3752035), wk = 0.0200000 k( 24) = ( 0.2000000 -0.5629948 0.0530516), wk = 0.0200000 k( 25) = ( 0.2000000 -0.5629948 0.2691003), wk = 0.0200000 k( 26) = ( 0.2000000 -0.5629948 -0.3790459), wk = 0.0200000 k( 27) = ( 0.2000000 -0.5629948 -0.1629971), wk = 0.0200000 k( 28) = ( 0.2000000 -0.3356000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.3356000 0.2160487), wk = 0.0200000 k( 30) = ( 0.2000000 -0.3356000 -0.4320975), wk = 0.0200000 k( 31) = ( 0.2000000 -0.3356000 -0.2160487), wk = 0.0200000 k( 32) = ( 0.4000000 -0.2164105 -0.1061032), wk = 0.0200000 k( 33) = ( 0.4000000 -0.2164105 0.1099456), wk = 0.0200000 k( 34) = ( 0.4000000 -0.2164105 -0.5382006), wk = 0.0200000 k( 35) = ( 0.4000000 -0.2164105 -0.3221519), wk = 0.0200000 k( 36) = ( 0.4000000 0.0109843 -0.1591547), wk = 0.0200000 k( 37) = ( 0.4000000 0.0109843 0.0568940), wk = 0.0200000 k( 38) = ( 0.4000000 0.0109843 -0.5912522), wk = 0.0200000 k( 39) = ( 0.4000000 0.0109843 -0.3752035), wk = 0.0200000 k( 40) = ( 0.4000000 0.2383790 -0.2122063), wk = 0.0200000 k( 41) = ( 0.4000000 0.2383790 0.0038424), wk = 0.0200000 k( 42) = ( 0.4000000 0.2383790 -0.6443038), wk = 0.0200000 k( 43) = ( 0.4000000 0.2383790 -0.4282550), wk = 0.0200000 k( 44) = ( 0.4000000 -0.6712000 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.6712000 0.2160487), wk = 0.0200000 k( 46) = ( 0.4000000 -0.6712000 -0.4320975), wk = 0.0200000 k( 47) = ( 0.4000000 -0.6712000 -0.2160487), wk = 0.0200000 k( 48) = ( 0.4000000 -0.4438052 -0.0530516), wk = 0.0200000 k( 49) = ( 0.4000000 -0.4438052 0.1629971), wk = 0.0200000 k( 50) = ( 0.4000000 -0.4438052 -0.4851490), wk = 0.0200000 k( 51) = ( 0.4000000 -0.4438052 -0.2691003), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 112943 G-vectors FFT dimensions: ( 60, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 814, 68) NL pseudopotentials 1.04 Mb ( 407, 168) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3138) G-vector shells 0.02 Mb ( 3055) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.38 Mb ( 814, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.35 Mb ( 168, 2, 68) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.98148, renormalised to 56.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 63.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 29.2 secs total energy = -278.71866411 Ry Harris-Foulkes estimate = -280.06336498 Ry estimated scf accuracy < 1.91351018 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 3.0 total cpu time spent up to now is 50.9 secs total energy = -279.19084193 Ry Harris-Foulkes estimate = -280.05474322 Ry estimated scf accuracy < 1.76920246 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 1.0 total cpu time spent up to now is 64.2 secs total energy = -279.24734816 Ry Harris-Foulkes estimate = -279.36045537 Ry estimated scf accuracy < 0.19893350 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 3.9 total cpu time spent up to now is 87.5 secs total energy = -279.53888098 Ry Harris-Foulkes estimate = -279.67355641 Ry estimated scf accuracy < 0.41434593 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 1.0 total cpu time spent up to now is 100.6 secs total energy = -279.51302121 Ry Harris-Foulkes estimate = -279.55368933 Ry estimated scf accuracy < 0.14565192 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 2.7 total cpu time spent up to now is 118.9 secs total energy = -279.55392052 Ry Harris-Foulkes estimate = -279.55266285 Ry estimated scf accuracy < 0.00253926 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-06, avg # of iterations = 5.7 total cpu time spent up to now is 144.5 secs total energy = -279.55190874 Ry Harris-Foulkes estimate = -279.55501024 Ry estimated scf accuracy < 0.00806033 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-06, avg # of iterations = 4.3 total cpu time spent up to now is 161.7 secs total energy = -279.55256217 Ry Harris-Foulkes estimate = -279.55261997 Ry estimated scf accuracy < 0.00089448 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 3.6 total cpu time spent up to now is 180.5 secs total energy = -279.55269301 Ry Harris-Foulkes estimate = -279.55277958 Ry estimated scf accuracy < 0.00030017 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-07, avg # of iterations = 1.0 total cpu time spent up to now is 193.8 secs total energy = -279.55265226 Ry Harris-Foulkes estimate = -279.55270258 Ry estimated scf accuracy < 0.00011488 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 3.2 total cpu time spent up to now is 214.7 secs total energy = -279.55271000 Ry Harris-Foulkes estimate = -279.55270377 Ry estimated scf accuracy < 0.00000855 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.3 total cpu time spent up to now is 229.0 secs total energy = -279.55270337 Ry Harris-Foulkes estimate = -279.55271107 Ry estimated scf accuracy < 0.00002574 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 1.0 total cpu time spent up to now is 242.8 secs total energy = -279.55270150 Ry Harris-Foulkes estimate = -279.55270414 Ry estimated scf accuracy < 0.00001029 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 1.6 total cpu time spent up to now is 256.7 secs total energy = -279.55270152 Ry Harris-Foulkes estimate = -279.55270191 Ry estimated scf accuracy < 0.00000414 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 270.8 secs total energy = -279.55270163 Ry Harris-Foulkes estimate = -279.55270172 Ry estimated scf accuracy < 0.00000253 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-09, avg # of iterations = 2.1 total cpu time spent up to now is 285.0 secs total energy = -279.55270163 Ry Harris-Foulkes estimate = -279.55270174 Ry estimated scf accuracy < 0.00000187 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 1.7 total cpu time spent up to now is 298.9 secs total energy = -279.55270076 Ry Harris-Foulkes estimate = -279.55270171 Ry estimated scf accuracy < 0.00000130 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 3.1 total cpu time spent up to now is 321.0 secs total energy = -279.55270105 Ry Harris-Foulkes estimate = -279.55270189 Ry estimated scf accuracy < 0.00000148 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 4.8 total cpu time spent up to now is 338.4 secs total energy = -279.55270139 Ry Harris-Foulkes estimate = -279.55270141 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-11, avg # of iterations = 4.0 total cpu time spent up to now is 362.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14087 PWs) bands (ev): -40.5422 -40.5422 -40.5211 -40.5211 -40.5195 -40.5195 -40.5116 -40.5116 -19.6618 -19.6618 -19.4471 -19.4471 -16.4886 -16.4886 -16.4650 -16.4650 -16.0261 -16.0261 -16.0140 -16.0140 -5.6509 -5.6509 -5.1188 -5.1188 -4.4678 -4.4678 -4.0788 -4.0788 -3.6603 -3.6603 -3.6317 -3.6317 -3.6133 -3.6133 -2.5144 -2.5144 -0.0066 -0.0066 0.2196 0.2196 0.3633 0.3633 0.8053 0.8053 0.8337 0.8337 0.8425 0.8425 1.0252 1.0252 1.0514 1.0514 1.8290 1.8290 2.1945 2.1945 7.6115 7.6115 7.9874 7.9874 8.9701 8.9701 12.0638 12.0638 12.1943 12.1943 12.6518 12.8505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2160 ( 14108 PWs) bands (ev): -40.5400 -40.5400 -40.5271 -40.5271 -40.5154 -40.5154 -40.5118 -40.5118 -19.6315 -19.6315 -19.4798 -19.4798 -16.4852 -16.4852 -16.4685 -16.4685 -16.0241 -16.0241 -16.0155 -16.0155 -5.5907 -5.5907 -5.2320 -5.2320 -4.2652 -4.2652 -3.9386 -3.9386 -3.7255 -3.7255 -3.6459 -3.6459 -3.6204 -3.6204 -2.8003 -2.8003 0.0733 0.0733 0.3075 0.3075 0.3757 0.3757 0.6850 0.6850 0.8019 0.8019 0.8200 0.8200 1.0195 1.0195 1.0464 1.0464 1.8693 1.8693 2.1267 2.1267 7.7813 7.7813 8.3374 8.3374 8.8735 8.8735 11.0322 11.0322 12.4577 12.4577 12.6969 12.6969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4321 ( 14110 PWs) bands (ev): -40.5344 -40.5344 -40.5344 -40.5344 -40.5128 -40.5128 -40.5128 -40.5128 -19.5568 -19.5568 -19.5568 -19.5568 -16.4770 -16.4770 -16.4770 -16.4770 -16.0195 -16.0195 -16.0195 -16.0195 -5.4307 -5.4307 -5.4307 -5.4307 -3.9545 -3.9545 -3.9545 -3.9545 -3.6479 -3.6479 -3.6479 -3.6479 -3.4165 -3.4165 -3.4165 -3.4165 0.2737 0.2737 0.2737 0.2737 0.4901 0.4901 0.4901 0.4901 0.7687 0.7687 0.7687 0.7687 1.0299 1.0299 1.0299 1.0299 1.9843 1.9843 1.9843 1.9843 8.1878 8.1878 8.1878 8.1878 9.7026 9.7026 9.7026 9.7026 12.5134 12.5134 12.5134 12.5134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2274-0.0531 ( 14103 PWs) bands (ev): -40.5402 -40.5402 -40.5233 -40.5233 -40.5185 -40.5185 -40.5123 -40.5123 -19.6483 -19.6483 -19.4478 -19.4478 -16.5124 -16.5124 -16.4561 -16.4561 -16.0509 -16.0509 -16.0198 -16.0198 -5.5406 -5.5406 -5.1901 -5.1901 -4.3329 -4.3329 -4.0590 -4.0590 -3.6161 -3.6161 -3.5710 -3.5710 -3.5237 -3.5237 -2.5526 -2.5526 -0.1643 -0.1643 0.1779 0.1779 0.3581 0.3581 0.5095 0.5095 0.7130 0.7130 0.8163 0.8163 0.9466 0.9466 1.1731 1.1731 1.8999 1.8999 2.2070 2.2070 7.7705 7.7705 8.3578 8.3578 8.8821 8.8821 11.5858 11.5858 11.8865 11.8865 12.2560 12.2560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2274 0.1630 ( 14118 PWs) bands (ev): -40.5388 -40.5388 -40.5261 -40.5261 -40.5172 -40.5172 -40.5122 -40.5122 -19.6257 -19.6257 -19.4718 -19.4718 -16.4990 -16.4990 -16.4696 -16.4696 -16.0442 -16.0442 -16.0271 -16.0271 -5.5656 -5.5656 -5.1299 -5.1299 -4.3153 -4.3153 -3.9281 -3.9281 -3.6385 -3.6385 -3.5565 -3.5565 -3.5118 -3.5118 -2.8066 -2.8066 -0.1015 -0.1015 0.2180 0.2180 0.3151 0.3151 0.5679 0.5679 0.6191 0.6191 0.7673 0.7673 1.0109 1.0109 1.1229 1.1229 1.8874 1.8874 2.2219 2.2219 7.8543 7.8543 8.5440 8.5440 8.8781 8.8781 11.4115 11.4115 11.9965 11.9965 12.1130 12.1130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2274-0.4851 ( 14103 PWs) bands (ev): -40.5342 -40.5342 -40.5324 -40.5324 -40.5147 -40.5147 -40.5130 -40.5130 -19.5585 -19.5585 -19.5413 -19.5413 -16.5051 -16.5051 -16.4643 -16.4643 -16.0418 -16.0418 -16.0282 -16.0282 -5.4944 -5.4944 -5.2487 -5.2487 -4.0784 -4.0784 -3.7819 -3.7819 -3.5949 -3.5949 -3.5309 -3.5309 -3.4424 -3.4424 -3.3575 -3.3575 0.0582 0.0582 0.2286 0.2286 0.3607 0.3607 0.4636 0.4636 0.5849 0.5849 0.7202 0.7202 0.9961 0.9961 1.0872 1.0872 1.9586 1.9586 2.1252 2.1252 8.2029 8.2029 8.3274 8.3274 9.6659 9.6659 10.1269 10.1269 12.1371 12.1371 12.3193 12.3193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2274-0.2691 ( 14095 PWs) bands (ev): -40.5378 -40.5378 -40.5282 -40.5282 -40.5153 -40.5153 -40.5130 -40.5130 -19.6140 -19.6140 -19.4844 -19.4844 -16.5162 -16.5162 -16.4532 -16.4532 -16.0494 -16.0494 -16.0200 -16.0200 -5.4268 -5.4268 -5.3443 -5.3443 -4.0561 -4.0561 -3.9292 -3.9292 -3.8035 -3.8035 -3.5470 -3.5470 -3.5143 -3.5143 -2.8434 -2.8434 -0.0437 -0.0437 0.2300 0.2300 0.3046 0.3046 0.5675 0.5675 0.6867 0.6867 0.6927 0.6927 0.9191 0.9191 1.1529 1.1529 1.9913 1.9913 2.0898 2.0898 7.9668 7.9668 8.6295 8.6295 8.9439 8.9439 10.7457 10.7457 12.0368 12.0368 12.3511 12.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4548-0.1061 ( 14108 PWs) bands (ev): -40.5350 -40.5350 -40.5284 -40.5284 -40.5167 -40.5167 -40.5140 -40.5140 -19.6259 -19.6259 -19.4489 -19.4489 -16.5469 -16.5469 -16.4480 -16.4480 -16.0889 -16.0889 -16.0291 -16.0291 -5.3644 -5.3644 -5.2619 -5.2619 -4.1687 -4.1687 -3.9118 -3.9118 -3.6737 -3.6737 -3.4515 -3.4515 -3.3485 -3.3485 -2.6091 -2.6091 -0.2365 -0.2365 -0.0813 -0.0813 0.1026 0.1026 0.3088 0.3088 0.5695 0.5695 0.6902 0.6902 0.8704 0.8704 1.3165 1.3165 2.0649 2.0649 2.1935 2.1935 8.0859 8.0859 8.6988 8.6988 9.1061 9.1061 10.9218 10.9218 11.1360 11.1360 12.0643 12.0643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4548 0.1099 ( 14116 PWs) bands (ev): -40.5348 -40.5348 -40.5277 -40.5277 -40.5179 -40.5179 -40.5138 -40.5138 -19.6043 -19.6043 -19.4716 -19.4716 -16.5298 -16.5298 -16.4636 -16.4636 -16.0819 -16.0819 -16.0386 -16.0386 -5.4194 -5.4194 -5.1647 -5.1647 -4.1253 -4.1253 -3.9246 -3.9246 -3.5147 -3.5147 -3.4875 -3.4875 -3.3510 -3.3510 -2.8519 -2.8519 -0.2826 -0.2826 -0.0187 -0.0187 0.1694 0.1694 0.2190 0.2190 0.5905 0.5905 0.7313 0.7313 0.8810 0.8810 1.2321 1.2321 1.9785 1.9785 2.2868 2.2868 8.1153 8.1153 8.6189 8.6189 9.3707 9.3707 11.1336 11.1336 11.2972 11.2972 11.9865 11.9866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4548-0.5382 ( 14132 PWs) bands (ev): -40.5329 -40.5329 -40.5296 -40.5296 -40.5175 -40.5175 -40.5142 -40.5142 -19.5444 -19.5444 -19.5330 -19.5330 -16.5212 -16.5212 -16.4722 -16.4722 -16.0751 -16.0751 -16.0459 -16.0459 -5.4249 -5.4249 -5.1455 -5.1455 -4.0913 -4.0913 -3.5864 -3.5864 -3.5359 -3.5359 -3.4225 -3.4225 -3.3595 -3.3595 -3.3292 -3.3292 -0.2908 -0.2908 0.0503 0.0503 0.2049 0.2049 0.2675 0.2675 0.5513 0.5513 0.5990 0.5990 0.9684 0.9684 1.1407 1.1407 1.9781 1.9781 2.2850 2.2850 8.2940 8.2940 8.4217 8.4217 9.9416 9.9416 10.9413 10.9413 11.3382 11.3382 11.8591 11.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4548-0.3222 ( 14114 PWs) bands (ev): -40.5330 -40.5330 -40.5304 -40.5304 -40.5163 -40.5163 -40.5146 -40.5146 -19.5969 -19.5969 -19.4794 -19.4794 -16.5416 -16.5416 -16.4533 -16.4533 -16.0844 -16.0844 -16.0341 -16.0341 -5.3787 -5.3787 -5.2349 -5.2349 -3.9605 -3.9605 -3.9043 -3.9043 -3.7226 -3.7226 -3.4278 -3.4278 -3.3459 -3.3459 -2.8723 -2.8723 -0.2434 -0.2434 -0.0163 -0.0163 0.1483 0.1483 0.2829 0.2829 0.5660 0.5660 0.6923 0.6923 0.8129 0.8129 1.2657 1.2657 2.0638 2.0638 2.1927 2.1927 8.2054 8.2054 8.5475 8.5475 9.6578 9.6578 10.6311 10.6311 11.2057 11.2057 12.0926 12.0926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1082-0.0531 ( 14103 PWs) bands (ev): -40.5402 -40.5402 -40.5233 -40.5233 -40.5185 -40.5185 -40.5123 -40.5123 -19.6483 -19.6483 -19.4478 -19.4478 -16.5124 -16.5124 -16.4561 -16.4561 -16.0509 -16.0509 -16.0198 -16.0198 -5.5406 -5.5406 -5.1901 -5.1901 -4.3329 -4.3329 -4.0590 -4.0590 -3.6161 -3.6161 -3.5710 -3.5710 -3.5237 -3.5237 -2.5526 -2.5526 -0.1643 -0.1643 0.1779 0.1779 0.3581 0.3581 0.5095 0.5095 0.7130 0.7130 0.8163 0.8163 0.9466 0.9466 1.1731 1.1731 1.8999 1.8999 2.2070 2.2070 7.7705 7.7705 8.3578 8.3578 8.8821 8.8821 11.5858 11.5858 11.8865 11.8865 12.2560 12.2560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1082 0.1630 ( 14118 PWs) bands (ev): -40.5388 -40.5388 -40.5261 -40.5261 -40.5172 -40.5172 -40.5122 -40.5122 -19.6257 -19.6257 -19.4718 -19.4718 -16.4990 -16.4990 -16.4696 -16.4696 -16.0442 -16.0442 -16.0271 -16.0271 -5.5656 -5.5656 -5.1299 -5.1299 -4.3153 -4.3153 -3.9281 -3.9281 -3.6385 -3.6385 -3.5565 -3.5565 -3.5118 -3.5118 -2.8066 -2.8066 -0.1015 -0.1015 0.2180 0.2180 0.3151 0.3151 0.5679 0.5679 0.6191 0.6191 0.7673 0.7673 1.0109 1.0109 1.1229 1.1229 1.8874 1.8874 2.2219 2.2219 7.8543 7.8543 8.5440 8.5440 8.8781 8.8781 11.4115 11.4115 11.9965 11.9965 12.1130 12.1130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1082-0.4851 ( 14103 PWs) bands (ev): -40.5342 -40.5342 -40.5324 -40.5324 -40.5147 -40.5147 -40.5130 -40.5130 -19.5585 -19.5585 -19.5413 -19.5413 -16.5051 -16.5051 -16.4643 -16.4643 -16.0418 -16.0418 -16.0282 -16.0282 -5.4944 -5.4944 -5.2487 -5.2487 -4.0784 -4.0784 -3.7819 -3.7819 -3.5949 -3.5949 -3.5309 -3.5309 -3.4424 -3.4424 -3.3575 -3.3575 0.0582 0.0582 0.2286 0.2286 0.3607 0.3607 0.4636 0.4636 0.5849 0.5849 0.7202 0.7202 0.9961 0.9961 1.0872 1.0872 1.9586 1.9586 2.1252 2.1252 8.2029 8.2029 8.3274 8.3274 9.6659 9.6659 10.1269 10.1269 12.1371 12.1371 12.3193 12.3193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1082-0.2691 ( 14095 PWs) bands (ev): -40.5378 -40.5378 -40.5282 -40.5282 -40.5153 -40.5153 -40.5130 -40.5130 -19.6140 -19.6140 -19.4844 -19.4844 -16.5162 -16.5162 -16.4532 -16.4532 -16.0494 -16.0494 -16.0200 -16.0200 -5.4268 -5.4268 -5.3443 -5.3443 -4.0561 -4.0561 -3.9292 -3.9292 -3.8035 -3.8035 -3.5470 -3.5470 -3.5143 -3.5143 -2.8434 -2.8434 -0.0437 -0.0437 0.2300 0.2300 0.3046 0.3046 0.5675 0.5675 0.6867 0.6867 0.6927 0.6927 0.9191 0.9191 1.1529 1.1529 1.9913 1.9913 2.0898 2.0898 7.9668 7.9668 8.6295 8.6295 8.9439 8.9439 10.7456 10.7456 12.0368 12.0368 12.3511 12.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1192-0.1061 ( 14129 PWs) bands (ev): -40.5410 -40.5410 -40.5230 -40.5230 -40.5177 -40.5177 -40.5127 -40.5127 -19.6426 -19.6426 -19.4519 -19.4519 -16.5277 -16.5277 -16.4511 -16.4511 -16.0430 -16.0430 -16.0184 -16.0184 -5.4632 -5.4632 -5.3020 -5.3020 -4.2438 -4.2438 -3.9825 -3.9825 -3.6953 -3.6953 -3.6607 -3.6607 -3.5713 -3.5713 -2.5854 -2.5854 -0.2781 -0.2781 0.3716 0.3716 0.4057 0.4057 0.5530 0.5530 0.6906 0.6906 0.8641 0.8641 1.0832 1.0832 1.0888 1.0888 1.9632 1.9632 2.1366 2.1366 7.6134 7.6134 8.3407 8.3407 8.7575 8.7575 11.6353 11.6353 12.1362 12.1362 12.2969 12.2969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1192 0.1099 ( 14129 PWs) bands (ev): -40.5398 -40.5398 -40.5252 -40.5252 -40.5173 -40.5173 -40.5121 -40.5121 -19.6272 -19.6272 -19.4681 -19.4681 -16.4903 -16.4903 -16.4888 -16.4888 -16.0337 -16.0337 -16.0285 -16.0285 -5.5725 -5.5725 -5.1239 -5.1239 -4.2548 -4.2548 -3.9800 -3.9800 -3.6297 -3.6297 -3.6191 -3.6191 -3.5660 -3.5660 -2.8252 -2.8252 -0.2074 -0.2074 0.2776 0.2776 0.4572 0.4572 0.6133 0.6133 0.6805 0.6805 0.7274 0.7274 1.1206 1.1206 1.1237 1.1237 1.9104 1.9104 2.2106 2.2106 7.6167 7.6167 8.4061 8.4061 8.8522 8.8522 11.5397 11.5397 12.2439 12.2439 12.5891 12.5892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1192-0.5382 ( 14119 PWs) bands (ev): -40.5351 -40.5351 -40.5322 -40.5322 -40.5149 -40.5149 -40.5122 -40.5122 -19.5660 -19.5660 -19.5316 -19.5316 -16.5268 -16.5268 -16.4523 -16.4523 -16.0396 -16.0396 -16.0222 -16.0222 -5.5708 -5.5708 -5.1082 -5.1082 -4.1594 -4.1594 -3.7337 -3.7337 -3.6511 -3.6511 -3.6054 -3.6054 -3.4590 -3.4590 -3.3581 -3.3581 -0.0018 -0.0018 0.1494 0.1494 0.3319 0.3319 0.6364 0.6364 0.7093 0.7093 0.7760 0.7760 1.0663 1.0663 1.0962 1.0962 1.9306 1.9306 2.1785 2.1785 7.9485 7.9485 8.2265 8.2265 9.5774 9.5774 10.2643 10.2643 12.2158 12.2158 12.3606 12.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1192-0.3222 ( 14103 PWs) bands (ev): -40.5381 -40.5381 -40.5287 -40.5287 -40.5139 -40.5139 -40.5136 -40.5136 -19.6037 -19.6037 -19.4932 -19.4932 -16.5427 -16.5427 -16.4360 -16.4360 -16.0454 -16.0454 -16.0157 -16.0157 -5.4691 -5.4691 -5.2767 -5.2767 -4.0077 -4.0077 -3.9204 -3.9204 -3.7852 -3.7852 -3.7054 -3.7054 -3.5276 -3.5276 -2.8893 -2.8893 -0.1388 -0.1388 0.2433 0.2433 0.3317 0.3317 0.6874 0.6874 0.7083 0.7083 0.8250 0.8250 1.0319 1.0319 1.0614 1.0614 2.0180 2.0180 2.0701 2.0701 7.8782 7.8782 8.4362 8.4362 8.9899 8.9899 10.6614 10.6614 12.1672 12.1672 12.1891 12.1891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3466-0.1592 ( 14109 PWs) bands (ev): -40.5381 -40.5381 -40.5254 -40.5254 -40.5165 -40.5165 -40.5142 -40.5142 -19.6227 -19.6227 -19.4540 -19.4540 -16.5619 -16.5619 -16.4402 -16.4402 -16.0756 -16.0756 -16.0227 -16.0227 -5.3826 -5.3826 -5.2359 -5.2359 -4.2114 -4.2114 -3.8040 -3.8040 -3.7692 -3.7692 -3.5515 -3.5515 -3.4834 -3.4834 -2.6382 -2.6382 -0.2725 -0.2725 -0.0055 -0.0055 0.2580 0.2580 0.4434 0.4434 0.5625 0.5625 0.8521 0.8521 0.9606 0.9606 1.2574 1.2574 2.1066 2.1066 2.1316 2.1316 7.8443 7.8443 8.6004 8.6004 8.7807 8.7807 11.3278 11.3278 11.5988 11.5988 12.0301 12.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3466 0.0569 ( 14143 PWs) bands (ev): -40.5374 -40.5374 -40.5259 -40.5259 -40.5174 -40.5174 -40.5135 -40.5135 -19.6082 -19.6082 -19.4691 -19.4691 -16.5242 -16.5242 -16.4785 -16.4785 -16.0611 -16.0611 -16.0379 -16.0379 -5.4069 -5.4069 -5.2076 -5.2076 -4.0596 -4.0596 -3.9299 -3.9299 -3.5906 -3.5906 -3.5493 -3.5493 -3.5272 -3.5272 -2.8716 -2.8716 -0.2916 -0.2916 0.1312 0.1312 0.2098 0.2098 0.4706 0.4706 0.5877 0.5877 0.7253 0.7253 1.0231 1.0231 1.2284 1.2284 2.0334 2.0334 2.2128 2.2128 7.7868 7.7868 8.5256 8.5256 9.0713 9.0713 11.5097 11.5097 11.7386 11.7386 12.0166 12.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3466-0.5913 ( 14125 PWs) bands (ev): -40.5338 -40.5338 -40.5307 -40.5307 -40.5164 -40.5164 -40.5134 -40.5134 -19.5536 -19.5536 -19.5254 -19.5254 -16.5340 -16.5340 -16.4681 -16.4681 -16.0618 -16.0618 -16.0383 -16.0383 -5.4788 -5.4788 -5.0738 -5.0738 -4.0565 -4.0565 -3.7217 -3.7217 -3.5882 -3.5882 -3.5066 -3.5066 -3.4429 -3.4429 -3.3335 -3.3335 -0.2231 -0.2231 0.0866 0.0866 0.2689 0.2689 0.3736 0.3736 0.6246 0.6246 0.6897 0.6897 1.0651 1.0651 1.1720 1.1720 1.9899 1.9899 2.2617 2.2617 7.9769 7.9769 8.3090 8.3090 9.8122 9.8122 10.5758 10.5758 11.7833 11.7833 12.1536 12.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3466-0.3752 ( 14105 PWs) bands (ev): -40.5356 -40.5356 -40.5291 -40.5291 -40.5156 -40.5156 -40.5140 -40.5140 -19.5889 -19.5889 -19.4894 -19.4894 -16.5661 -16.5661 -16.4353 -16.4353 -16.0762 -16.0762 -16.0232 -16.0232 -5.4659 -5.4659 -5.0933 -5.0933 -4.0183 -4.0183 -3.9734 -3.9734 -3.7197 -3.7197 -3.4908 -3.4908 -3.4596 -3.4596 -2.9165 -2.9165 -0.1173 -0.1173 -0.0952 -0.0952 0.1497 0.1497 0.4952 0.4952 0.5887 0.5887 0.8593 0.8593 0.9233 0.9233 1.2248 1.2248 2.0195 2.0195 2.2245 2.2245 8.0454 8.0454 8.3628 8.3628 9.3638 9.3638 10.6267 10.6267 11.6867 11.6867 12.1232 12.1232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5630 0.0531 ( 14112 PWs) bands (ev): -40.5328 -40.5328 -40.5303 -40.5303 -40.5164 -40.5164 -40.5146 -40.5146 -19.6161 -19.6161 -19.4512 -19.4512 -16.5664 -16.5664 -16.4387 -16.4387 -16.1042 -16.1042 -16.0273 -16.0273 -5.3829 -5.3829 -5.1254 -5.1254 -4.1981 -4.1981 -3.9554 -3.9554 -3.5911 -3.5911 -3.4401 -3.4401 -3.3341 -3.3341 -2.6411 -2.6411 -0.2334 -0.2334 -0.1925 -0.1925 -0.0072 -0.0072 0.3165 0.3165 0.4145 0.4145 0.8037 0.8037 0.9398 0.9398 1.3303 1.3303 2.0415 2.0415 2.2799 2.2799 8.1519 8.1519 8.6104 8.6104 9.2130 9.2130 10.6739 10.6739 11.2611 11.2611 11.8981 11.8981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5630 0.2691 ( 14127 PWs) bands (ev): -40.5329 -40.5329 -40.5296 -40.5296 -40.5161 -40.5161 -40.5156 -40.5156 -19.5947 -19.5947 -19.4735 -19.4735 -16.5428 -16.5428 -16.4648 -16.4648 -16.0881 -16.0881 -16.0417 -16.0417 -5.3127 -5.3127 -5.2381 -5.2381 -3.9884 -3.9884 -3.7892 -3.7892 -3.7205 -3.7205 -3.4382 -3.4382 -3.3650 -3.3650 -2.8827 -2.8827 -0.2535 -0.2535 -0.1585 -0.1585 0.0841 0.0841 0.3405 0.3405 0.4606 0.4606 0.7455 0.7455 0.8681 0.8681 1.2790 1.2790 2.1439 2.1439 2.1788 2.1788 8.1509 8.1509 8.5077 8.5077 9.6772 9.6772 10.8769 10.8769 11.1911 11.1911 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5630-0.3790 ( 14143 PWs) bands (ev): -40.5320 -40.5320 -40.5298 -40.5298 -40.5172 -40.5172 -40.5151 -40.5151 -19.5383 -19.5383 -19.5313 -19.5313 -16.5184 -16.5184 -16.4888 -16.4888 -16.0749 -16.0749 -16.0563 -16.0563 -5.3512 -5.3512 -5.1788 -5.1788 -3.9356 -3.9356 -3.6598 -3.6598 -3.4800 -3.4800 -3.4309 -3.4309 -3.4015 -3.4015 -3.3506 -3.3506 -0.3026 -0.3026 -0.0734 -0.0734 0.1452 0.1452 0.3129 0.3129 0.5088 0.5088 0.5776 0.5776 1.0319 1.0319 1.1474 1.1474 2.0669 2.0669 2.2582 2.2582 8.2611 8.2611 8.3487 8.3487 10.2970 10.2970 11.0064 11.0064 11.2210 11.2210 11.3482 11.3482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5630-0.1630 ( 14127 PWs) bands (ev): -40.5315 -40.5315 -40.5310 -40.5310 -40.5172 -40.5172 -40.5145 -40.5145 -19.5902 -19.5902 -19.4783 -19.4783 -16.5551 -16.5551 -16.4496 -16.4496 -16.0985 -16.0985 -16.0343 -16.0343 -5.3971 -5.3971 -5.0877 -5.0877 -4.0963 -4.0963 -3.9393 -3.9393 -3.5329 -3.5329 -3.4319 -3.4319 -3.3387 -3.3387 -2.8994 -2.8994 -0.2762 -0.2762 -0.0881 -0.0881 0.0008 0.0008 0.2394 0.2394 0.4698 0.4698 0.8426 0.8426 0.9019 0.9019 1.2631 1.2631 2.0103 2.0103 2.3135 2.3135 8.2159 8.2159 8.4794 8.4794 9.6978 9.6978 10.6300 10.6300 11.3147 11.3147 11.7306 11.7307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3356-0.0000 ( 14131 PWs) bands (ev): -40.5361 -40.5361 -40.5270 -40.5270 -40.5180 -40.5180 -40.5131 -40.5131 -19.6320 -19.6320 -19.4474 -19.4474 -16.5371 -16.5371 -16.4466 -16.4466 -16.0884 -16.0884 -16.0267 -16.0267 -5.4388 -5.4388 -5.1469 -5.1469 -4.3114 -4.3114 -4.0361 -4.0361 -3.5033 -3.5033 -3.4888 -3.4888 -3.3435 -3.3435 -2.5909 -2.5909 -0.1867 -0.1867 -0.1313 -0.1313 0.1402 0.1402 0.3076 0.3076 0.5112 0.5112 0.8531 0.8531 0.9085 0.9085 1.2492 1.2492 1.9448 1.9448 2.2912 2.2912 8.1011 8.1011 8.7834 8.7834 8.9000 8.9000 10.9014 10.9014 11.4893 11.4893 11.6541 11.6541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3356 0.2160 ( 14121 PWs) bands (ev): -40.5348 -40.5348 -40.5285 -40.5285 -40.5172 -40.5172 -40.5138 -40.5138 -19.6057 -19.6057 -19.4752 -19.4752 -16.5247 -16.5247 -16.4608 -16.4608 -16.0787 -16.0787 -16.0350 -16.0350 -5.4083 -5.4083 -5.2075 -5.2075 -4.1464 -4.1464 -3.9057 -3.9057 -3.6160 -3.6160 -3.4353 -3.4353 -3.3584 -3.3584 -2.8480 -2.8480 -0.1709 -0.1709 0.0088 0.0088 0.0755 0.0755 0.3428 0.3428 0.5589 0.5589 0.6880 0.6880 0.9311 0.9311 1.1942 1.1942 1.9917 1.9917 2.2365 2.2365 8.1872 8.1872 8.6583 8.6583 9.3287 9.3287 11.0000 11.0000 11.2204 11.2204 11.8509 11.8509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3356-0.4321 ( 14114 PWs) bands (ev): -40.5317 -40.5317 -40.5317 -40.5317 -40.5154 -40.5154 -40.5154 -40.5154 -19.5412 -19.5412 -19.5412 -19.5412 -16.4937 -16.4937 -16.4937 -16.4937 -16.0561 -16.0561 -16.0561 -16.0561 -5.3213 -5.3213 -5.3212 -5.3212 -3.8691 -3.8691 -3.8681 -3.8681 -3.4487 -3.4487 -3.4470 -3.4470 -3.3576 -3.3576 -3.3573 -3.3573 -0.0747 -0.0747 -0.0745 -0.0745 0.3275 0.3275 0.3286 0.3286 0.5031 0.5031 0.5035 0.5035 1.0443 1.0443 1.0466 1.0466 2.1100 2.1100 2.1117 2.1117 8.4118 8.4118 8.4126 8.4126 10.2242 10.2242 10.2248 10.2248 11.7206 11.7206 11.7216 11.7216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3356-0.2160 ( 14121 PWs) bands (ev): -40.5348 -40.5348 -40.5285 -40.5285 -40.5172 -40.5172 -40.5138 -40.5138 -19.6057 -19.6057 -19.4752 -19.4752 -16.5247 -16.5247 -16.4608 -16.4608 -16.0787 -16.0787 -16.0350 -16.0350 -5.4083 -5.4083 -5.2075 -5.2075 -4.1464 -4.1464 -3.9057 -3.9057 -3.6160 -3.6160 -3.4353 -3.4353 -3.3584 -3.3584 -2.8480 -2.8480 -0.1709 -0.1709 0.0088 0.0088 0.0755 0.0755 0.3428 0.3428 0.5589 0.5589 0.6880 0.6880 0.9311 0.9311 1.1942 1.1942 1.9917 1.9917 2.2365 2.2365 8.1872 8.1872 8.6583 8.6583 9.3287 9.3287 11.0000 11.0000 11.2204 11.2204 11.8509 11.8509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2164-0.1061 ( 14108 PWs) bands (ev): -40.5350 -40.5350 -40.5284 -40.5284 -40.5167 -40.5167 -40.5141 -40.5141 -19.6259 -19.6259 -19.4489 -19.4489 -16.5469 -16.5469 -16.4480 -16.4480 -16.0889 -16.0889 -16.0291 -16.0291 -5.3644 -5.3644 -5.2619 -5.2619 -4.1687 -4.1687 -3.9118 -3.9118 -3.6737 -3.6737 -3.4515 -3.4515 -3.3485 -3.3485 -2.6091 -2.6091 -0.2365 -0.2365 -0.0813 -0.0813 0.1026 0.1026 0.3088 0.3088 0.5695 0.5695 0.6902 0.6902 0.8704 0.8704 1.3165 1.3165 2.0649 2.0649 2.1935 2.1935 8.0859 8.0859 8.6988 8.6988 9.1061 9.1061 10.9218 10.9218 11.1360 11.1360 12.0643 12.0643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2164 0.1099 ( 14116 PWs) bands (ev): -40.5348 -40.5348 -40.5277 -40.5277 -40.5179 -40.5179 -40.5138 -40.5138 -19.6043 -19.6043 -19.4716 -19.4716 -16.5298 -16.5298 -16.4636 -16.4636 -16.0819 -16.0819 -16.0386 -16.0386 -5.4194 -5.4194 -5.1647 -5.1647 -4.1253 -4.1253 -3.9246 -3.9246 -3.5147 -3.5147 -3.4875 -3.4875 -3.3510 -3.3510 -2.8519 -2.8519 -0.2826 -0.2826 -0.0187 -0.0187 0.1694 0.1694 0.2190 0.2190 0.5905 0.5905 0.7313 0.7313 0.8810 0.8810 1.2321 1.2321 1.9785 1.9785 2.2868 2.2868 8.1153 8.1153 8.6189 8.6189 9.3707 9.3707 11.1336 11.1336 11.2972 11.2972 11.9866 11.9866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2164-0.5382 ( 14132 PWs) bands (ev): -40.5329 -40.5329 -40.5296 -40.5296 -40.5175 -40.5175 -40.5142 -40.5142 -19.5444 -19.5444 -19.5330 -19.5330 -16.5212 -16.5212 -16.4722 -16.4722 -16.0751 -16.0751 -16.0459 -16.0459 -5.4249 -5.4249 -5.1455 -5.1455 -4.0913 -4.0913 -3.5864 -3.5864 -3.5359 -3.5359 -3.4225 -3.4225 -3.3595 -3.3595 -3.3292 -3.3292 -0.2908 -0.2908 0.0503 0.0503 0.2049 0.2049 0.2675 0.2675 0.5513 0.5513 0.5990 0.5990 0.9684 0.9684 1.1407 1.1407 1.9781 1.9781 2.2850 2.2850 8.2941 8.2941 8.4217 8.4217 9.9416 9.9416 10.9413 10.9413 11.3382 11.3382 11.8591 11.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2164-0.3222 ( 14114 PWs) bands (ev): -40.5330 -40.5330 -40.5304 -40.5304 -40.5163 -40.5163 -40.5146 -40.5146 -19.5969 -19.5969 -19.4794 -19.4794 -16.5416 -16.5416 -16.4533 -16.4533 -16.0844 -16.0844 -16.0341 -16.0341 -5.3787 -5.3787 -5.2349 -5.2349 -3.9605 -3.9605 -3.9043 -3.9043 -3.7226 -3.7226 -3.4278 -3.4278 -3.3459 -3.3459 -2.8723 -2.8723 -0.2434 -0.2434 -0.0163 -0.0163 0.1483 0.1483 0.2829 0.2829 0.5660 0.5660 0.6923 0.6923 0.8129 0.8129 1.2657 1.2657 2.0638 2.0638 2.1927 2.1927 8.2054 8.2054 8.5475 8.5475 9.6578 9.6578 10.6311 10.6311 11.2057 11.2057 12.0926 12.0926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0110-0.1592 ( 14109 PWs) bands (ev): -40.5381 -40.5381 -40.5254 -40.5254 -40.5165 -40.5165 -40.5142 -40.5142 -19.6227 -19.6227 -19.4540 -19.4540 -16.5619 -16.5619 -16.4402 -16.4402 -16.0756 -16.0756 -16.0227 -16.0227 -5.3826 -5.3826 -5.2359 -5.2359 -4.2114 -4.2114 -3.8040 -3.8040 -3.7692 -3.7692 -3.5515 -3.5515 -3.4834 -3.4834 -2.6382 -2.6382 -0.2725 -0.2725 -0.0055 -0.0055 0.2580 0.2580 0.4434 0.4434 0.5625 0.5625 0.8521 0.8521 0.9606 0.9606 1.2574 1.2574 2.1066 2.1066 2.1316 2.1316 7.8443 7.8443 8.6004 8.6004 8.7807 8.7807 11.3278 11.3278 11.5988 11.5988 12.0301 12.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0110 0.0569 ( 14143 PWs) bands (ev): -40.5374 -40.5374 -40.5259 -40.5259 -40.5174 -40.5174 -40.5135 -40.5135 -19.6082 -19.6082 -19.4691 -19.4691 -16.5242 -16.5242 -16.4785 -16.4785 -16.0611 -16.0611 -16.0379 -16.0379 -5.4069 -5.4069 -5.2076 -5.2076 -4.0596 -4.0596 -3.9299 -3.9299 -3.5906 -3.5906 -3.5493 -3.5493 -3.5271 -3.5271 -2.8716 -2.8716 -0.2916 -0.2916 0.1312 0.1312 0.2098 0.2098 0.4706 0.4706 0.5877 0.5877 0.7253 0.7253 1.0231 1.0231 1.2284 1.2284 2.0334 2.0334 2.2128 2.2128 7.7868 7.7868 8.5256 8.5256 9.0713 9.0713 11.5097 11.5097 11.7386 11.7386 12.0166 12.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0110-0.5913 ( 14125 PWs) bands (ev): -40.5338 -40.5338 -40.5307 -40.5307 -40.5164 -40.5164 -40.5134 -40.5134 -19.5536 -19.5536 -19.5254 -19.5254 -16.5340 -16.5340 -16.4681 -16.4681 -16.0618 -16.0618 -16.0383 -16.0383 -5.4788 -5.4788 -5.0738 -5.0738 -4.0565 -4.0565 -3.7217 -3.7217 -3.5882 -3.5882 -3.5066 -3.5066 -3.4429 -3.4429 -3.3335 -3.3335 -0.2231 -0.2231 0.0866 0.0866 0.2689 0.2689 0.3736 0.3736 0.6246 0.6246 0.6897 0.6897 1.0651 1.0651 1.1720 1.1720 1.9899 1.9899 2.2617 2.2617 7.9769 7.9769 8.3090 8.3090 9.8122 9.8122 10.5758 10.5758 11.7833 11.7833 12.1536 12.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0110-0.3752 ( 14105 PWs) bands (ev): -40.5356 -40.5356 -40.5291 -40.5291 -40.5156 -40.5156 -40.5140 -40.5140 -19.5889 -19.5889 -19.4894 -19.4894 -16.5661 -16.5661 -16.4353 -16.4353 -16.0762 -16.0762 -16.0232 -16.0232 -5.4659 -5.4659 -5.0933 -5.0933 -4.0183 -4.0183 -3.9734 -3.9734 -3.7197 -3.7197 -3.4908 -3.4908 -3.4596 -3.4596 -2.9165 -2.9165 -0.1173 -0.1173 -0.0952 -0.0952 0.1497 0.1497 0.4952 0.4952 0.5887 0.5887 0.8593 0.8593 0.9233 0.9233 1.2248 1.2248 2.0195 2.0195 2.2245 2.2245 8.0454 8.0454 8.3628 8.3628 9.3638 9.3638 10.6267 10.6267 11.6867 11.6867 12.1231 12.1231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2384-0.2122 ( 14113 PWs) bands (ev): -40.5387 -40.5387 -40.5244 -40.5244 -40.5162 -40.5162 -40.5148 -40.5148 -19.6108 -19.6108 -19.4595 -19.4595 -16.5913 -16.5913 -16.4275 -16.4275 -16.0719 -16.0719 -16.0256 -16.0256 -5.4216 -5.4216 -5.0864 -5.0864 -4.2626 -4.2626 -3.8414 -3.8414 -3.7525 -3.7525 -3.5913 -3.5913 -3.4680 -3.4680 -2.6861 -2.6861 -0.2428 -0.2428 -0.0308 -0.0308 0.1324 0.1324 0.4484 0.4484 0.5936 0.5936 1.0233 1.0233 1.1056 1.1056 1.1115 1.1115 2.0870 2.0870 2.2106 2.2106 7.8355 7.8355 8.4228 8.4228 8.7343 8.7343 11.4999 11.4999 11.8345 11.8345 12.0110 12.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2384 0.0038 ( 14153 PWs) bands (ev): -40.5376 -40.5376 -40.5262 -40.5262 -40.5164 -40.5164 -40.5141 -40.5141 -19.5966 -19.5966 -19.4744 -19.4744 -16.5514 -16.5514 -16.4685 -16.4685 -16.0613 -16.0613 -16.0364 -16.0364 -5.2996 -5.2996 -5.2550 -5.2550 -4.1116 -4.1116 -3.7275 -3.7275 -3.7054 -3.7054 -3.6517 -3.6517 -3.5156 -3.5156 -2.9225 -2.9225 -0.2786 -0.2786 0.0682 0.0682 0.2823 0.2823 0.4094 0.4094 0.5302 0.5302 0.8419 0.8419 1.1789 1.1789 1.1828 1.1828 2.1333 2.1333 2.1528 2.1528 7.7378 7.7378 8.3345 8.3345 9.1236 9.1236 11.4123 11.4123 11.7870 11.7870 12.0739 12.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2384-0.6443 ( 14140 PWs) bands (ev): -40.5335 -40.5335 -40.5315 -40.5315 -40.5155 -40.5155 -40.5137 -40.5137 -19.5468 -19.5468 -19.5253 -19.5253 -16.5334 -16.5334 -16.4868 -16.4868 -16.0546 -16.0546 -16.0434 -16.0434 -5.3988 -5.3988 -5.1262 -5.1262 -3.8919 -3.8919 -3.7793 -3.7793 -3.6988 -3.6988 -3.5896 -3.5896 -3.4077 -3.4077 -3.3624 -3.3624 -0.2373 -0.2373 0.0916 0.0916 0.2581 0.2581 0.4900 0.4900 0.5086 0.5086 0.7147 0.7147 1.1936 1.1936 1.2027 1.2027 2.0698 2.0698 2.2229 2.2229 7.8543 7.8543 8.1456 8.1456 9.9898 9.9898 10.3847 10.3847 12.0122 12.0122 12.0695 12.0695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2384-0.4283 ( 14149 PWs) bands (ev): -40.5364 -40.5364 -40.5282 -40.5282 -40.5152 -40.5152 -40.5144 -40.5144 -19.5816 -19.5816 -19.4899 -19.4899 -16.5840 -16.5840 -16.4352 -16.4352 -16.0692 -16.0692 -16.0286 -16.0286 -5.4573 -5.4573 -5.0182 -5.0182 -4.0636 -4.0636 -3.9413 -3.9413 -3.7561 -3.7561 -3.5785 -3.5785 -3.4172 -3.4172 -2.9458 -2.9458 -0.1462 -0.1462 -0.0517 -0.0517 0.0974 0.0974 0.4095 0.4095 0.6348 0.6348 0.9983 0.9983 1.0785 1.0785 1.1276 1.1276 2.0548 2.0548 2.2492 2.2492 7.9928 7.9928 8.1823 8.1823 9.2570 9.2570 10.8369 10.8369 11.8575 11.8575 12.1467 12.1467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6712-0.0000 ( 14116 PWs) bands (ev): -40.5367 -40.5367 -40.5263 -40.5263 -40.5156 -40.5156 -40.5156 -40.5156 -19.6067 -19.6067 -19.4577 -19.4577 -16.5937 -16.5937 -16.4270 -16.4270 -16.0940 -16.0940 -16.0241 -16.0241 -5.4203 -5.4203 -5.0012 -5.0012 -4.2454 -4.2454 -3.9274 -3.9274 -3.7112 -3.7112 -3.4742 -3.4742 -3.4090 -3.4090 -2.6869 -2.6869 -0.1887 -0.1887 -0.1449 -0.1449 0.0063 0.0063 0.3179 0.3179 0.5187 0.5187 0.8882 0.8882 1.0781 1.0781 1.2702 1.2702 2.0648 2.0648 2.2845 2.2845 7.9868 7.9868 8.4616 8.4616 8.9058 8.9058 11.1228 11.1228 11.7750 11.7750 11.8828 11.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6712 0.2160 ( 14129 PWs) bands (ev): -40.5353 -40.5353 -40.5280 -40.5280 -40.5158 -40.5158 -40.5151 -40.5151 -19.5853 -19.5853 -19.4800 -19.4800 -16.5699 -16.5699 -16.4521 -16.4521 -16.0836 -16.0836 -16.0341 -16.0341 -5.3770 -5.3770 -5.0873 -5.0873 -4.0580 -4.0580 -3.8482 -3.8482 -3.7022 -3.7022 -3.5081 -3.5081 -3.4354 -3.4354 -2.9325 -2.9325 -0.1992 -0.1992 -0.1012 -0.1012 0.0957 0.0957 0.3159 0.3159 0.4791 0.4791 0.9074 0.9074 1.0163 1.0163 1.2642 1.2642 2.0940 2.0940 2.2505 2.2505 7.9888 7.9888 8.3113 8.3113 9.3887 9.3887 11.0513 11.0513 11.6261 11.6261 11.8724 11.8724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6712-0.4321 ( 14148 PWs) bands (ev): -40.5317 -40.5317 -40.5317 -40.5317 -40.5154 -40.5154 -40.5153 -40.5153 -19.5332 -19.5332 -19.5332 -19.5332 -16.5117 -16.5117 -16.5117 -16.5117 -16.0587 -16.0587 -16.0587 -16.0587 -5.2512 -5.2512 -5.2512 -5.2512 -3.7421 -3.7421 -3.7416 -3.7416 -3.6309 -3.6309 -3.6289 -3.6289 -3.3879 -3.3879 -3.3860 -3.3860 -0.1533 -0.1533 -0.1532 -0.1532 0.2902 0.2902 0.2920 0.2920 0.5852 0.5852 0.5864 0.5864 1.1807 1.1807 1.1819 1.1819 2.1694 2.1694 2.1707 2.1707 8.0830 8.0830 8.0830 8.0830 10.4044 10.4044 10.4047 10.4047 11.6562 11.6562 11.6568 11.6568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6712-0.2160 ( 14129 PWs) bands (ev): -40.5353 -40.5353 -40.5280 -40.5280 -40.5158 -40.5158 -40.5151 -40.5151 -19.5853 -19.5853 -19.4800 -19.4800 -16.5699 -16.5699 -16.4521 -16.4521 -16.0836 -16.0836 -16.0341 -16.0341 -5.3770 -5.3770 -5.0873 -5.0873 -4.0580 -4.0580 -3.8482 -3.8482 -3.7022 -3.7022 -3.5081 -3.5081 -3.4354 -3.4354 -2.9324 -2.9324 -0.1992 -0.1992 -0.1012 -0.1012 0.0957 0.0957 0.3159 0.3159 0.4791 0.4791 0.9074 0.9074 1.0163 1.0163 1.2642 1.2642 2.0940 2.0940 2.2505 2.2505 7.9888 7.9888 8.3113 8.3113 9.3887 9.3887 11.0513 11.0513 11.6261 11.6261 11.8724 11.8724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4438-0.0531 ( 14112 PWs) bands (ev): -40.5328 -40.5328 -40.5303 -40.5303 -40.5164 -40.5164 -40.5146 -40.5146 -19.6161 -19.6161 -19.4512 -19.4512 -16.5664 -16.5664 -16.4387 -16.4387 -16.1042 -16.1042 -16.0273 -16.0273 -5.3829 -5.3829 -5.1253 -5.1253 -4.1982 -4.1982 -3.9554 -3.9554 -3.5911 -3.5911 -3.4401 -3.4401 -3.3341 -3.3341 -2.6411 -2.6411 -0.2334 -0.2334 -0.1925 -0.1925 -0.0072 -0.0072 0.3165 0.3165 0.4145 0.4145 0.8037 0.8037 0.9398 0.9398 1.3303 1.3303 2.0415 2.0415 2.2799 2.2799 8.1519 8.1519 8.6104 8.6104 9.2130 9.2130 10.6739 10.6739 11.2611 11.2611 11.8981 11.8981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4438 0.1630 ( 14127 PWs) bands (ev): -40.5315 -40.5315 -40.5310 -40.5310 -40.5172 -40.5172 -40.5145 -40.5145 -19.5902 -19.5902 -19.4783 -19.4783 -16.5551 -16.5551 -16.4496 -16.4496 -16.0985 -16.0985 -16.0343 -16.0343 -5.3971 -5.3971 -5.0877 -5.0877 -4.0963 -4.0963 -3.9393 -3.9393 -3.5329 -3.5329 -3.4319 -3.4319 -3.3387 -3.3387 -2.8994 -2.8994 -0.2762 -0.2762 -0.0881 -0.0881 0.0008 0.0008 0.2394 0.2394 0.4698 0.4698 0.8426 0.8426 0.9019 0.9019 1.2631 1.2631 2.0103 2.0103 2.3135 2.3135 8.2159 8.2159 8.4794 8.4794 9.6978 9.6978 10.6300 10.6300 11.3147 11.3147 11.7307 11.7307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4438-0.4851 ( 14143 PWs) bands (ev): -40.5320 -40.5320 -40.5298 -40.5298 -40.5172 -40.5172 -40.5151 -40.5151 -19.5383 -19.5383 -19.5313 -19.5313 -16.5184 -16.5184 -16.4888 -16.4888 -16.0749 -16.0749 -16.0563 -16.0563 -5.3512 -5.3512 -5.1788 -5.1788 -3.9356 -3.9356 -3.6598 -3.6598 -3.4800 -3.4800 -3.4309 -3.4309 -3.4015 -3.4015 -3.3506 -3.3506 -0.3026 -0.3026 -0.0734 -0.0734 0.1452 0.1452 0.3129 0.3129 0.5088 0.5088 0.5776 0.5776 1.0319 1.0319 1.1474 1.1474 2.0669 2.0669 2.2582 2.2582 8.2611 8.2611 8.3487 8.3487 10.2970 10.2970 11.0064 11.0064 11.2210 11.2210 11.3482 11.3482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4438-0.2691 ( 14127 PWs) bands (ev): -40.5329 -40.5329 -40.5296 -40.5296 -40.5161 -40.5161 -40.5156 -40.5156 -19.5947 -19.5947 -19.4735 -19.4735 -16.5428 -16.5428 -16.4648 -16.4648 -16.0881 -16.0881 -16.0417 -16.0417 -5.3127 -5.3127 -5.2381 -5.2381 -3.9884 -3.9884 -3.7892 -3.7892 -3.7205 -3.7205 -3.4382 -3.4382 -3.3650 -3.3650 -2.8827 -2.8827 -0.2535 -0.2535 -0.1585 -0.1585 0.0841 0.0841 0.3405 0.3405 0.4606 0.4606 0.7455 0.7455 0.8681 0.8681 1.2790 1.2790 2.1439 2.1439 2.1788 2.1788 8.1509 8.1509 8.5077 8.5077 9.6772 9.6772 10.8770 10.8770 11.1911 11.1911 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.1968 ev ! total energy = -279.55270146 Ry Harris-Foulkes estimate = -279.55270146 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -147.81014738 Ry hartree contribution = 94.81722181 Ry xc contribution = -69.33140036 Ry ewald contribution = -157.22837553 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file Li2CO3.save init_run : 7.66s CPU 8.06s WALL ( 1 calls) electrons : 339.04s CPU 353.53s WALL ( 1 calls) Called by init_run: wfcinit : 7.37s CPU 7.62s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 292.57s CPU 306.48s WALL ( 20 calls) sum_band : 45.68s CPU 46.06s WALL ( 20 calls) v_of_rho : 0.13s CPU 0.15s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.12s CPU 0.14s WALL ( 21 calls) newd : 0.49s CPU 0.51s WALL ( 21 calls) mix_rho : 0.15s CPU 0.15s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.26s CPU 1.34s WALL ( 2091 calls) cegterg : 283.12s CPU 294.03s WALL ( 1020 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.16s WALL ( 1020 calls) addusdens : 0.42s CPU 0.45s WALL ( 20 calls) Called by *egterg: h_psi : 214.14s CPU 216.18s WALL ( 3926 calls) s_psi : 9.44s CPU 9.44s WALL ( 3926 calls) g_psi : 0.60s CPU 0.57s WALL ( 2855 calls) cdiaghg : 31.89s CPU 32.22s WALL ( 3875 calls) cegterg:over : 12.40s CPU 12.28s WALL ( 2855 calls) cegterg:upda : 10.16s CPU 10.33s WALL ( 2855 calls) cegterg:last : 3.60s CPU 3.71s WALL ( 1020 calls) cdiaghg:chol : 1.99s CPU 1.92s WALL ( 3875 calls) cdiaghg:inve : 1.25s CPU 1.24s WALL ( 3875 calls) cdiaghg:para : 2.10s CPU 2.15s WALL ( 7750 calls) Called by h_psi: h_psi:vloc : 193.24s CPU 195.30s WALL ( 3926 calls) h_psi:vnl : 20.20s CPU 20.07s WALL ( 3926 calls) add_vuspsi : 9.65s CPU 9.67s WALL ( 3926 calls) General routines calbec : 14.34s CPU 14.13s WALL ( 4946 calls) fft : 0.17s CPU 0.18s WALL ( 395 calls) fftw : 218.22s CPU 220.28s WALL ( 880808 calls) Parallel routines fft_scatter : 63.70s CPU 64.06s WALL ( 881203 calls) PWSCF : 5m54.57s CPU 6m15.66s WALL This run was terminated on: 17: 9:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=