Program PWSCF v.5.1.1 starts on 29Dec2015 at 5:11:32 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 61 17 2336 2336 343 Max 62 62 18 2338 2338 348 Sum 2957 2957 827 112153 112153 16561 bravais-lattice index = 14 lattice parameter (alat) = 10.2350 a.u. unit-cell volume = 797.0085 (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 = 411.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.234976 celldm(2)= 1.000000 celldm(3)= 0.860395 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.503523 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.503523 0.863982 0.000000 ) a(3) = ( 0.000000 0.000000 0.860395 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.582794 -0.000000 ) b(2) = ( 0.000000 1.157432 -0.000000 ) b(3) = ( 0.000000 0.000000 1.162257 ) PseudoPot. # 1 for O read from file: /home/autes/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: /home/autes/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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4301975 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2324514), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4649027), wk = 0.0160000 k( 4) = ( 0.0000000 0.2314864 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2314864 0.2324514), wk = 0.0320000 k( 6) = ( 0.0000000 0.2314864 0.4649027), wk = 0.0320000 k( 7) = ( 0.0000000 0.4629728 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4629728 0.2324514), wk = 0.0320000 k( 9) = ( 0.0000000 0.4629728 0.4649027), wk = 0.0320000 k( 10) = ( 0.2000000 0.1165588 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1165588 0.2324514), wk = 0.0320000 k( 12) = ( 0.2000000 0.1165588 0.4649027), wk = 0.0320000 k( 13) = ( 0.2000000 0.3480452 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3480452 0.2324514), wk = 0.0320000 k( 15) = ( 0.2000000 0.3480452 0.4649027), wk = 0.0320000 k( 16) = ( 0.2000000 0.5795316 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5795316 0.2324514), wk = 0.0320000 k( 18) = ( 0.2000000 0.5795316 0.4649027), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3464140 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3464140 0.2324514), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3464140 0.4649027), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1149276 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1149276 0.2324514), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1149276 0.4649027), wk = 0.0320000 k( 25) = ( 0.4000000 0.2331176 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2331176 0.2324514), wk = 0.0320000 k( 27) = ( 0.4000000 0.2331176 0.4649027), wk = 0.0320000 k( 28) = ( 0.4000000 0.4646040 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4646040 0.2324514), wk = 0.0320000 k( 30) = ( 0.4000000 0.4646040 0.4649027), wk = 0.0320000 k( 31) = ( 0.4000000 0.6960904 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6960904 0.2324514), wk = 0.0320000 k( 33) = ( 0.4000000 0.6960904 0.4649027), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2298552 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2298552 0.2324514), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2298552 0.4649027), wk = 0.0320000 k( 37) = ( 0.4000000 0.0016312 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.0016312 0.2324514), wk = 0.0320000 k( 39) = ( 0.4000000 0.0016312 0.4649027), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 112153 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 594, 68) NL pseudopotentials 0.94 Mb ( 297, 208) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2337) G-vector shells 0.01 Mb ( 1199) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.47 Mb ( 594, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.43 Mb ( 208, 2, 68) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.98046, renormalised to 56.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 61.8 secs per-process dynamical memory: 74.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 101.0 secs total energy = -277.71599505 Ry Harris-Foulkes estimate = -278.79267061 Ry estimated scf accuracy < 2.64115029 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-03, avg # of iterations = 1.3 total cpu time spent up to now is 123.7 secs total energy = -277.64401079 Ry Harris-Foulkes estimate = -277.91711771 Ry estimated scf accuracy < 0.51199239 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-04, avg # of iterations = 4.4 total cpu time spent up to now is 171.1 secs total energy = -278.03853324 Ry Harris-Foulkes estimate = -278.26348009 Ry estimated scf accuracy < 0.60656132 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 195.3 secs total energy = -277.97091835 Ry Harris-Foulkes estimate = -278.06915040 Ry estimated scf accuracy < 0.17904632 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 3.5 total cpu time spent up to now is 237.3 secs total energy = -278.09851428 Ry Harris-Foulkes estimate = -278.17181335 Ry estimated scf accuracy < 0.23055290 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 1.0 total cpu time spent up to now is 265.3 secs total energy = -278.05044635 Ry Harris-Foulkes estimate = -278.10554652 Ry estimated scf accuracy < 0.08633415 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 3.4 total cpu time spent up to now is 309.8 secs total energy = -278.08691881 Ry Harris-Foulkes estimate = -278.12433139 Ry estimated scf accuracy < 0.06800978 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 2.9 total cpu time spent up to now is 337.6 secs total energy = -278.09688137 Ry Harris-Foulkes estimate = -278.09659899 Ry estimated scf accuracy < 0.00206241 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-06, avg # of iterations = 4.5 total cpu time spent up to now is 390.5 secs total energy = -278.10436293 Ry Harris-Foulkes estimate = -278.10555437 Ry estimated scf accuracy < 0.00217491 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-06, avg # of iterations = 3.0 total cpu time spent up to now is 419.6 secs total energy = -278.10481410 Ry Harris-Foulkes estimate = -278.10470355 Ry estimated scf accuracy < 0.00004209 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-08, avg # of iterations = 4.0 total cpu time spent up to now is 469.7 secs total energy = -278.10494811 Ry Harris-Foulkes estimate = -278.10495125 Ry estimated scf accuracy < 0.00014854 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-08, avg # of iterations = 1.0 total cpu time spent up to now is 494.5 secs total energy = -278.10489987 Ry Harris-Foulkes estimate = -278.10494818 Ry estimated scf accuracy < 0.00014149 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-08, avg # of iterations = 3.5 total cpu time spent up to now is 525.0 secs total energy = -278.10490999 Ry Harris-Foulkes estimate = -278.10490853 Ry estimated scf accuracy < 0.00003165 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.65E-08, avg # of iterations = 2.1 total cpu time spent up to now is 551.1 secs total energy = -278.10490794 Ry Harris-Foulkes estimate = -278.10491131 Ry estimated scf accuracy < 0.00003165 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.65E-08, avg # of iterations = 1.1 total cpu time spent up to now is 577.4 secs total energy = -278.10490299 Ry Harris-Foulkes estimate = -278.10490897 Ry estimated scf accuracy < 0.00002030 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 3.0 total cpu time spent up to now is 609.0 secs total energy = -278.10490743 Ry Harris-Foulkes estimate = -278.10490813 Ry estimated scf accuracy < 0.00000102 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 4.1 total cpu time spent up to now is 656.5 secs total energy = -278.10490800 Ry Harris-Foulkes estimate = -278.10490928 Ry estimated scf accuracy < 0.00000325 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 5.1 total cpu time spent up to now is 696.9 secs total energy = -278.10490836 Ry Harris-Foulkes estimate = -278.10490839 Ry estimated scf accuracy < 0.00000022 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 3.2 total cpu time spent up to now is 727.6 secs total energy = -278.10490839 Ry Harris-Foulkes estimate = -278.10490841 Ry estimated scf accuracy < 0.00000011 Ry iteration # 20 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 752.4 secs total energy = -278.10490838 Ry Harris-Foulkes estimate = -278.10490840 Ry estimated scf accuracy < 0.00000007 Ry iteration # 21 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 3.0 total cpu time spent up to now is 780.8 secs total energy = -278.10490838 Ry Harris-Foulkes estimate = -278.10490839 Ry estimated scf accuracy < 0.00000004 Ry iteration # 22 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-11, avg # of iterations = 3.0 total cpu time spent up to now is 812.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14049 PWs) bands (ev): -38.7146 -38.7146 -38.6900 -38.6900 -38.6877 -38.6877 -38.6850 -38.6850 -15.9652 -15.9652 -14.4530 -14.4530 -13.4322 -13.4322 -13.1945 -13.1945 -12.7990 -12.7990 -12.7660 -12.7660 -4.2100 -4.2100 -2.2461 -2.2461 -1.1740 -1.1740 -1.0958 -1.0958 -0.9357 -0.9357 0.4087 0.4087 0.6583 0.6583 0.7626 0.7626 0.9928 0.9928 1.4328 1.4328 1.9336 1.9336 2.1437 2.1437 2.1872 2.1872 2.5916 2.5916 2.6435 2.6435 2.8454 2.8454 3.0417 3.0417 3.1881 3.1881 8.8789 8.8789 12.3463 12.3463 12.4437 12.4437 13.2860 13.2860 13.3116 13.3116 13.4510 13.4510 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 0.2325 ( 14103 PWs) bands (ev): -38.7117 -38.7117 -38.6898 -38.6898 -38.6879 -38.6879 -38.6878 -38.6878 -15.8464 -15.8464 -14.6358 -14.6358 -13.3980 -13.3980 -13.2119 -13.2119 -12.7976 -12.7976 -12.7709 -12.7709 -4.0101 -4.0101 -2.5395 -2.5395 -1.0561 -1.0561 -0.9810 -0.9810 -0.7609 -0.7609 0.3852 0.3852 0.5315 0.5315 0.5538 0.5538 1.2048 1.2048 1.6013 1.6013 1.7457 1.7457 2.0783 2.0783 2.2711 2.2711 2.5345 2.5345 2.5393 2.5393 2.6232 2.6232 3.2221 3.2221 3.2903 3.2903 9.3717 9.3717 12.3882 12.3882 12.7208 12.7208 13.0123 13.0123 13.2199 13.2199 13.3502 13.3502 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 0.4649 ( 14134 PWs) bands (ev): -38.7043 -38.7043 -38.6952 -38.6952 -38.6892 -38.6892 -38.6885 -38.6885 -15.5165 -15.5165 -15.0607 -15.0607 -13.3287 -13.3287 -13.2604 -13.2604 -12.7921 -12.7921 -12.7820 -12.7820 -3.5694 -3.5694 -3.0669 -3.0669 -0.6512 -0.6512 -0.5496 -0.5496 -0.3793 -0.3793 -0.1595 -0.1595 0.1388 0.1388 0.3018 0.3018 1.3824 1.3824 1.5388 1.5388 1.8672 1.8672 1.8923 1.8923 2.3436 2.3436 2.4044 2.4044 2.4687 2.4687 2.5288 2.5288 3.4585 3.4585 3.4686 3.4686 10.4779 10.4779 11.6627 11.6627 12.7262 12.7262 12.8635 12.8635 13.0195 13.0195 13.2176 13.2177 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 0.2315-0.0000 ( 14075 PWs) bands (ev): -38.7128 -38.7128 -38.6945 -38.6945 -38.6855 -38.6855 -38.6845 -38.6845 -15.9511 -15.9511 -14.4562 -14.4559 -13.5088 -13.5086 -13.1315 -13.1312 -12.8110 -12.8107 -12.7659 -12.7659 -4.1917 -4.1915 -2.2351 -2.2350 -1.3117 -1.3103 -0.9902 -0.9888 -0.7581 -0.7564 0.3854 0.3985 0.6776 0.6824 0.8150 0.8236 1.0061 1.0114 1.5436 1.5485 1.8713 1.8777 1.9693 1.9730 2.1022 2.1039 2.4253 2.4307 2.7042 2.7093 2.8283 2.8384 2.9637 2.9735 3.2148 3.2282 9.3189 9.3192 12.4035 12.4107 12.5542 12.5587 12.8378 12.8386 13.0260 13.0286 13.6204 13.6241 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 0.2315 0.2325 ( 14066 PWs) bands (ev): -38.7101 -38.7101 -38.6936 -38.6936 -38.6875 -38.6875 -38.6860 -38.6860 -15.8333 -15.8333 -14.6363 -14.6361 -13.4624 -13.4623 -13.1628 -13.1626 -12.8095 -12.8093 -12.7725 -12.7724 -3.9967 -3.9966 -2.5181 -2.5181 -1.1483 -1.1471 -0.8890 -0.8873 -0.6020 -0.6009 0.3420 0.3439 0.4607 0.4713 0.7547 0.7647 1.1352 1.1368 1.5881 1.5934 1.7390 1.7425 1.9631 1.9705 2.1385 2.1449 2.4150 2.4215 2.6053 2.6075 2.7667 2.7718 3.0833 3.0911 3.3138 3.3222 9.7219 9.7221 12.2740 12.2820 12.4793 12.4814 12.7372 12.7411 12.9671 12.9683 13.2562 13.2591 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 0.2315 0.4649 ( 14073 PWs) bands (ev): -38.7030 -38.7030 -38.6944 -38.6944 -38.6912 -38.6912 -38.6884 -38.6884 -15.5062 -15.5062 -15.0554 -15.0553 -13.3600 -13.3599 -13.2479 -13.2477 -12.8021 -12.8020 -12.7877 -12.7876 -3.5552 -3.5551 -3.0413 -3.0412 -0.6753 -0.6735 -0.5426 -0.5393 -0.3172 -0.3163 -0.1021 -0.0975 0.1810 0.1854 0.3874 0.3925 1.3232 1.3251 1.5195 1.5250 1.6756 1.6815 1.8504 1.8537 2.3250 2.3291 2.4479 2.4517 2.5188 2.5243 2.6566 2.6583 3.3226 3.3259 3.4290 3.4309 10.6898 10.6909 11.7512 11.7519 12.1747 12.1785 12.5030 12.5043 12.7444 12.7481 12.8156 12.8174 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 0.4630-0.0000 ( 14079 PWs) bands (ev): -38.7080 -38.7080 -38.7012 -38.7012 -38.6847 -38.6847 -38.6834 -38.6834 -15.9277 -15.9277 -14.4622 -14.4620 -13.5960 -13.5958 -13.0663 -13.0661 -12.8264 -12.8262 -12.7687 -12.7686 -4.1604 -4.1603 -2.2235 -2.2235 -1.4147 -1.4140 -0.7470 -0.7442 -0.6504 -0.6476 0.5029 0.5061 0.6892 0.6914 0.9030 0.9056 1.0519 1.0566 1.4043 1.4055 1.6860 1.6873 1.7973 1.8014 2.1237 2.1247 2.2597 2.2621 2.6687 2.6777 2.8037 2.8147 2.9729 2.9806 3.2565 3.2653 10.2999 10.3010 11.7022 11.7049 12.3227 12.3275 12.4191 12.4245 13.2300 13.2333 13.7169 13.7185 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 0.4630 0.2325 ( 14058 PWs) bands (ev): -38.7057 -38.7057 -38.6995 -38.6995 -38.6867 -38.6867 -38.6852 -38.6852 -15.8114 -15.8114 -14.6376 -14.6375 -13.5371 -13.5370 -13.1125 -13.1123 -12.8264 -12.8262 -12.7773 -12.7772 -3.9738 -3.9737 -2.4806 -2.4805 -1.2142 -1.2134 -0.6669 -0.6651 -0.5223 -0.5209 0.3425 0.3455 0.5481 0.5518 0.9179 0.9185 1.0558 1.0582 1.3956 1.4004 1.6291 1.6368 1.7082 1.7169 2.2058 2.2103 2.3855 2.3874 2.6988 2.7065 2.8433 2.8519 2.9999 3.0058 3.2507 3.2578 10.4946 10.4949 11.5992 11.6003 12.0704 12.0736 12.2972 12.2999 12.9512 12.9539 13.4434 13.4466 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 0.4630 0.4649 ( 14049 PWs) bands (ev): -38.6998 -38.6998 -38.6952 -38.6952 -38.6923 -38.6923 -38.6897 -38.6897 -15.4891 -15.4891 -15.0467 -15.0467 -13.3994 -13.3993 -13.2388 -13.2387 -12.8176 -12.8174 -12.7977 -12.7976 -3.5292 -3.5291 -2.9946 -2.9945 -0.7136 -0.7130 -0.4333 -0.4287 -0.3529 -0.3490 0.0362 0.0411 0.2902 0.2927 0.4952 0.4991 1.1614 1.1635 1.3605 1.3645 1.6197 1.6237 1.6945 1.6980 2.4665 2.4681 2.5374 2.5411 2.6771 2.6810 2.8400 2.8419 3.0714 3.0741 3.2263 3.2276 11.1049 11.1061 11.5555 11.5566 11.8175 11.8183 12.0410 12.0424 12.3889 12.3936 12.4670 12.4708 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 0.1166-0.0000 ( 14075 PWs) bands (ev): -38.7128 -38.7128 -38.6945 -38.6945 -38.6855 -38.6855 -38.6845 -38.6845 -15.9511 -15.9511 -14.4562 -14.4559 -13.5088 -13.5086 -13.1315 -13.1312 -12.8110 -12.8108 -12.7659 -12.7659 -4.1917 -4.1915 -2.2351 -2.2350 -1.3117 -1.3103 -0.9902 -0.9888 -0.7581 -0.7564 0.3854 0.3985 0.6776 0.6824 0.8150 0.8236 1.0061 1.0114 1.5436 1.5485 1.8713 1.8777 1.9693 1.9730 2.1022 2.1039 2.4253 2.4307 2.7042 2.7093 2.8283 2.8384 2.9637 2.9735 3.2148 3.2282 9.3189 9.3192 12.4035 12.4107 12.5542 12.5587 12.8378 12.8386 13.0260 13.0286 13.6204 13.6241 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 0.1166 0.2325 ( 14066 PWs) bands (ev): -38.7101 -38.7101 -38.6936 -38.6936 -38.6874 -38.6874 -38.6860 -38.6860 -15.8333 -15.8333 -14.6363 -14.6361 -13.4624 -13.4623 -13.1628 -13.1626 -12.8095 -12.8093 -12.7725 -12.7724 -3.9967 -3.9966 -2.5181 -2.5181 -1.1483 -1.1471 -0.8890 -0.8873 -0.6020 -0.6009 0.3420 0.3439 0.4607 0.4713 0.7547 0.7647 1.1352 1.1368 1.5881 1.5934 1.7390 1.7425 1.9631 1.9705 2.1385 2.1449 2.4150 2.4215 2.6053 2.6075 2.7668 2.7718 3.0833 3.0911 3.3138 3.3222 9.7219 9.7221 12.2740 12.2820 12.4793 12.4814 12.7372 12.7411 12.9671 12.9683 13.2562 13.2591 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 0.1166 0.4649 ( 14073 PWs) bands (ev): -38.7030 -38.7030 -38.6944 -38.6944 -38.6912 -38.6912 -38.6884 -38.6884 -15.5062 -15.5062 -15.0554 -15.0553 -13.3600 -13.3599 -13.2479 -13.2477 -12.8021 -12.8020 -12.7877 -12.7876 -3.5552 -3.5551 -3.0413 -3.0412 -0.6753 -0.6735 -0.5426 -0.5393 -0.3172 -0.3163 -0.1021 -0.0975 0.1810 0.1854 0.3874 0.3925 1.3232 1.3251 1.5195 1.5250 1.6756 1.6815 1.8504 1.8537 2.3250 2.3291 2.4479 2.4517 2.5188 2.5243 2.6566 2.6584 3.3226 3.3259 3.4290 3.4309 10.6898 10.6909 11.7512 11.7519 12.1747 12.1785 12.5030 12.5043 12.7444 12.7481 12.8156 12.8174 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 0.3480-0.0000 ( 14053 PWs) bands (ev): -38.7086 -38.7086 -38.7006 -38.7006 -38.6847 -38.6847 -38.6834 -38.6834 -15.9305 -15.9305 -14.4619 -14.4616 -13.5913 -13.5911 -13.0615 -13.0614 -12.8491 -12.8491 -12.7487 -12.7487 -4.1605 -4.1604 -2.2171 -2.2170 -1.3905 -1.3892 -0.8561 -0.8559 -0.6777 -0.6776 0.5531 0.5643 0.5971 0.6001 0.9791 0.9805 1.0457 1.0554 1.4733 1.4831 1.7511 1.7599 1.7944 1.7975 2.0311 2.0369 2.2770 2.2862 2.6915 2.6992 2.7263 2.7335 3.0187 3.0251 3.3015 3.3109 10.0489 10.0496 11.8663 11.8692 12.5355 12.5400 12.5790 12.5845 13.0830 13.0845 13.2637 13.2640 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 0.3480 0.2325 ( 14071 PWs) bands (ev): -38.7063 -38.7063 -38.6989 -38.6989 -38.6870 -38.6870 -38.6850 -38.6850 -15.8140 -15.8140 -14.6378 -14.6377 -13.5333 -13.5332 -13.1111 -13.1110 -12.8413 -12.8413 -12.7601 -12.7600 -3.9722 -3.9722 -2.4789 -2.4789 -1.1802 -1.1792 -0.7942 -0.7941 -0.5180 -0.5176 0.2898 0.2912 0.5039 0.5111 0.9917 0.9996 1.1505 1.1510 1.3845 1.3962 1.6654 1.6736 1.7489 1.7512 2.1731 2.1780 2.3418 2.3478 2.7292 2.7329 2.7483 2.7544 3.0314 3.0357 3.3260 3.3323 10.2916 10.2922 11.6018 11.6035 12.4368 12.4409 12.4607 12.4618 12.9641 12.9648 13.1580 13.1635 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 0.3480 0.4649 ( 14074 PWs) bands (ev): -38.7003 -38.7003 -38.6946 -38.6946 -38.6929 -38.6929 -38.6892 -38.6892 -15.4912 -15.4912 -15.0480 -15.0479 -13.3982 -13.3981 -13.2396 -13.2395 -12.8191 -12.8190 -12.7880 -12.7880 -3.5273 -3.5272 -2.9945 -2.9945 -0.6001 -0.5995 -0.5792 -0.5791 -0.2272 -0.2259 -0.1919 -0.1910 0.2186 0.2217 0.4929 0.4987 1.3918 1.3919 1.4607 1.4677 1.6104 1.6138 1.6260 1.6282 2.4329 2.4359 2.5237 2.5274 2.6601 2.6611 2.6892 2.6897 3.1556 3.1582 3.3248 3.3256 10.9674 10.9696 11.4305 11.4317 12.0554 12.0562 12.2689 12.2745 12.4071 12.4090 12.6602 12.6608 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 0.5795-0.0000 ( 14089 PWs) bands (ev): -38.7068 -38.7068 -38.7023 -38.7023 -38.6851 -38.6851 -38.6830 -38.6830 -15.9233 -15.9233 -14.4627 -14.4626 -13.6012 -13.6012 -13.0514 -13.0510 -12.8879 -12.8874 -12.7277 -12.7275 -4.1587 -4.1586 -2.2347 -2.2344 -1.3837 -1.3833 -0.6815 -0.6790 -0.6021 -0.5992 0.5618 0.5648 0.6924 0.6926 0.7774 0.7777 1.0393 1.0454 1.3826 1.3887 1.6033 1.6070 1.8638 1.8673 2.1434 2.1481 2.2782 2.2858 2.5675 2.5730 2.7178 2.7199 3.0360 3.0393 3.3147 3.3179 10.5968 10.5986 11.4376 11.4400 12.2468 12.2520 12.5094 12.5138 13.2229 13.2268 13.4629 13.4641 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 0.5795 0.2325 ( 14061 PWs) bands (ev): -38.7046 -38.7046 -38.7006 -38.7006 -38.6867 -38.6867 -38.6852 -38.6852 -15.8072 -15.8072 -14.6373 -14.6372 -13.5414 -13.5414 -13.1013 -13.1011 -12.8767 -12.8763 -12.7458 -12.7457 -3.9743 -3.9742 -2.4827 -2.4826 -1.1611 -1.1607 -0.6081 -0.6070 -0.4855 -0.4840 0.3348 0.3362 0.4825 0.4847 0.9174 0.9207 1.0276 1.0306 1.4111 1.4175 1.5851 1.5935 1.6834 1.6933 2.2817 2.2844 2.3784 2.3841 2.6665 2.6701 2.7478 2.7507 3.0861 3.0903 3.2448 3.2487 10.6095 10.6123 11.3905 11.3938 12.0994 12.1009 12.2896 12.2910 12.9814 12.9832 13.1264 13.1291 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 0.5795 0.4649 ( 14074 PWs) bands (ev): -38.6986 -38.6986 -38.6962 -38.6962 -38.6915 -38.6915 -38.6906 -38.6906 -15.4857 -15.4857 -15.0447 -15.0447 -13.4008 -13.4007 -13.2347 -13.2347 -12.8410 -12.8409 -12.7906 -12.7906 -3.5288 -3.5288 -2.9905 -2.9904 -0.6191 -0.6179 -0.3839 -0.3812 -0.3230 -0.3200 -0.0310 -0.0267 0.2036 0.2048 0.5455 0.5478 1.1615 1.1631 1.3793 1.3828 1.5719 1.5768 1.6450 1.6487 2.5006 2.5025 2.6063 2.6087 2.7460 2.7471 2.8517 2.8532 3.0577 3.0628 3.0890 3.0935 10.9258 10.9286 11.3079 11.3108 11.9168 11.9185 12.1083 12.1101 12.2469 12.2498 12.4862 12.4878 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 = 0.2000-0.3464 0.0000 ( 14053 PWs) bands (ev): -38.7117 -38.7117 -38.6956 -38.6956 -38.6865 -38.6865 -38.6835 -38.6835 -15.9398 -15.9398 -14.4572 -14.4570 -13.5300 -13.5298 -13.1117 -13.1108 -12.8823 -12.8813 -12.7220 -12.7219 -4.1890 -4.1888 -2.2637 -2.2635 -1.3040 -1.3031 -0.8482 -0.8452 -0.4966 -0.4926 0.4103 0.4137 0.6010 0.6093 0.6886 0.6967 1.1008 1.1027 1.4931 1.4963 1.7697 1.7799 1.8083 1.8197 2.2219 2.2246 2.3788 2.3826 2.5905 2.5982 2.7607 2.7673 2.9790 2.9930 3.2127 3.2264 9.8776 9.8787 12.2098 12.2111 12.3822 12.3885 12.6689 12.6714 12.9976 13.0002 13.5857 13.5880 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 = 0.2000-0.3464 0.2325 ( 14072 PWs) bands (ev): -38.7090 -38.7090 -38.6947 -38.6947 -38.6875 -38.6875 -38.6859 -38.6859 -15.8225 -15.8225 -14.6352 -14.6351 -13.4794 -13.4793 -13.1444 -13.1438 -12.8735 -12.8728 -12.7413 -12.7412 -4.0004 -4.0002 -2.5294 -2.5293 -1.1153 -1.1144 -0.7228 -0.7202 -0.3978 -0.3953 0.3263 0.3295 0.4759 0.4797 0.7313 0.7351 1.0303 1.0320 1.3964 1.4039 1.7735 1.7816 1.8345 1.8401 2.2112 2.2152 2.4127 2.4145 2.6259 2.6350 2.7971 2.8041 3.0099 3.0200 3.2419 3.2517 10.1370 10.1377 11.8884 11.8902 12.2716 12.2771 12.5222 12.5251 12.7177 12.7217 13.3234 13.3266 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 = 0.2000-0.3464 0.4649 ( 14073 PWs) bands (ev): -38.7020 -38.7020 -38.6936 -38.6936 -38.6921 -38.6921 -38.6893 -38.6893 -15.4973 -15.4973 -15.0500 -15.0500 -13.3655 -13.3654 -13.2388 -13.2386 -12.8404 -12.8401 -12.7887 -12.7887 -3.5604 -3.5603 -3.0405 -3.0405 -0.6210 -0.6190 -0.4381 -0.4332 -0.2600 -0.2557 0.0382 0.0448 0.2919 0.2954 0.4857 0.4900 1.0262 1.0289 1.2097 1.2147 1.7144 1.7204 1.8362 1.8396 2.3551 2.3579 2.4871 2.4928 2.6666 2.6725 2.7786 2.7813 3.1547 3.1580 3.2812 3.2832 10.8388 10.8396 11.5160 11.5167 12.0242 12.0279 12.1332 12.1366 12.3410 12.3477 12.5551 12.5590 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 = 0.2000-0.1149-0.0000 ( 14079 PWs) bands (ev): -38.7139 -38.7139 -38.6907 -38.6907 -38.6885 -38.6885 -38.6842 -38.6842 -15.9567 -15.9567 -14.4536 -14.4536 -13.4558 -13.4556 -13.1765 -13.1757 -12.8463 -12.8455 -12.7355 -12.7354 -4.2083 -4.2081 -2.2691 -2.2689 -1.1912 -1.1902 -1.0804 -1.0778 -0.6251 -0.6219 0.4281 0.4312 0.4679 0.4737 0.7597 0.7662 1.0698 1.0744 1.6119 1.6154 1.6685 1.6757 2.0754 2.0774 2.2383 2.2431 2.4701 2.4705 2.6555 2.6588 2.8067 2.8138 3.0488 3.0519 3.0984 3.1033 9.2636 9.2641 12.4901 12.4936 12.5224 12.5228 12.8685 12.8694 13.0758 13.0766 13.6563 13.6591 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 = 0.2000-0.1149 0.2325 ( 14079 PWs) bands (ev): -38.7111 -38.7111 -38.6904 -38.6904 -38.6890 -38.6890 -38.6867 -38.6867 -15.8384 -15.8384 -14.6349 -14.6348 -13.4168 -13.4167 -13.1957 -13.1951 -12.8405 -12.8399 -12.7497 -12.7497 -4.0134 -4.0132 -2.5518 -2.5517 -1.0487 -1.0477 -0.9331 -0.9312 -0.5047 -0.5029 0.2964 0.2992 0.5636 0.5667 0.6021 0.6045 1.0848 1.0866 1.5439 1.5515 1.7854 1.7857 2.0596 2.0636 2.1137 2.1145 2.4241 2.4248 2.6396 2.6402 2.7256 2.7289 3.1533 3.1547 3.2116 3.2140 9.6766 9.6767 12.2192 12.2198 12.6402 12.6436 12.7142 12.7152 12.9957 12.9971 13.3446 13.3477 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 = 0.2000-0.1149 0.4649 ( 14084 PWs) bands (ev): -38.7037 -38.7037 -38.6946 -38.6946 -38.6897 -38.6897 -38.6889 -38.6889 -15.5098 -15.5098 -15.0566 -15.0566 -13.3349 -13.3349 -13.2525 -13.2522 -12.8193 -12.8190 -12.7839 -12.7839 -3.5754 -3.5753 -3.0701 -3.0701 -0.6133 -0.6114 -0.5452 -0.5422 -0.1955 -0.1952 -0.1267 -0.1236 0.2705 0.2708 0.3401 0.3441 1.1797 1.1807 1.3288 1.3331 1.8657 1.8689 1.9246 1.9278 2.2169 2.2191 2.3790 2.3820 2.5885 2.5892 2.6804 2.6820 3.3570 3.3570 3.3819 3.3823 10.6540 10.6550 11.6533 11.6545 12.2890 12.2904 12.3656 12.3660 12.7737 12.7776 12.7938 12.7964 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 0.2331-0.0000 ( 14079 PWs) bands (ev): -38.7080 -38.7080 -38.7012 -38.7012 -38.6847 -38.6847 -38.6834 -38.6834 -15.9277 -15.9277 -14.4622 -14.4620 -13.5960 -13.5959 -13.0663 -13.0660 -12.8264 -12.8262 -12.7687 -12.7686 -4.1604 -4.1603 -2.2235 -2.2235 -1.4147 -1.4140 -0.7470 -0.7442 -0.6504 -0.6476 0.5029 0.5061 0.6892 0.6914 0.9030 0.9056 1.0519 1.0566 1.4043 1.4055 1.6860 1.6874 1.7973 1.8014 2.1237 2.1247 2.2597 2.2621 2.6687 2.6776 2.8037 2.8147 2.9729 2.9806 3.2565 3.2653 10.2999 10.3010 11.7022 11.7049 12.3227 12.3275 12.4191 12.4245 13.2300 13.2333 13.7169 13.7185 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 0.2331 0.2325 ( 14058 PWs) bands (ev): -38.7057 -38.7057 -38.6995 -38.6995 -38.6867 -38.6867 -38.6852 -38.6852 -15.8114 -15.8114 -14.6376 -14.6375 -13.5371 -13.5370 -13.1125 -13.1123 -12.8264 -12.8263 -12.7773 -12.7772 -3.9738 -3.9737 -2.4806 -2.4805 -1.2142 -1.2134 -0.6669 -0.6651 -0.5223 -0.5209 0.3425 0.3455 0.5481 0.5518 0.9179 0.9185 1.0558 1.0582 1.3956 1.4004 1.6291 1.6368 1.7082 1.7169 2.2058 2.2103 2.3855 2.3874 2.6988 2.7065 2.8433 2.8519 2.9999 3.0058 3.2507 3.2578 10.4946 10.4949 11.5992 11.6003 12.0704 12.0737 12.2972 12.2999 12.9512 12.9539 13.4434 13.4466 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 0.2331 0.4649 ( 14049 PWs) bands (ev): -38.6998 -38.6998 -38.6952 -38.6952 -38.6923 -38.6923 -38.6897 -38.6897 -15.4891 -15.4891 -15.0467 -15.0467 -13.3994 -13.3993 -13.2388 -13.2387 -12.8176 -12.8174 -12.7977 -12.7976 -3.5292 -3.5291 -2.9946 -2.9945 -0.7136 -0.7130 -0.4333 -0.4287 -0.3529 -0.3490 0.0362 0.0411 0.2902 0.2927 0.4952 0.4991 1.1614 1.1635 1.3605 1.3645 1.6197 1.6237 1.6945 1.6980 2.4665 2.4681 2.5374 2.5411 2.6771 2.6809 2.8400 2.8419 3.0714 3.0741 3.2263 3.2276 11.1049 11.1061 11.5555 11.5566 11.8175 11.8183 12.0410 12.0424 12.3889 12.3936 12.4670 12.4708 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 0.4646-0.0000 ( 14089 PWs) bands (ev): -38.7068 -38.7068 -38.7023 -38.7023 -38.6851 -38.6851 -38.6830 -38.6830 -15.9233 -15.9233 -14.4627 -14.4626 -13.6012 -13.6012 -13.0514 -13.0510 -12.8879 -12.8874 -12.7277 -12.7275 -4.1587 -4.1586 -2.2347 -2.2344 -1.3836 -1.3833 -0.6815 -0.6790 -0.6022 -0.5992 0.5618 0.5648 0.6924 0.6926 0.7774 0.7778 1.0393 1.0454 1.3826 1.3887 1.6033 1.6071 1.8638 1.8673 2.1434 2.1482 2.2782 2.2858 2.5675 2.5730 2.7178 2.7199 3.0360 3.0393 3.3147 3.3179 10.5968 10.5986 11.4376 11.4400 12.2468 12.2520 12.5094 12.5138 13.2229 13.2268 13.4629 13.4641 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 0.4646 0.2325 ( 14061 PWs) bands (ev): -38.7046 -38.7046 -38.7006 -38.7006 -38.6867 -38.6867 -38.6852 -38.6852 -15.8072 -15.8072 -14.6373 -14.6372 -13.5414 -13.5414 -13.1013 -13.1011 -12.8767 -12.8763 -12.7458 -12.7457 -3.9743 -3.9742 -2.4827 -2.4826 -1.1611 -1.1607 -0.6081 -0.6070 -0.4855 -0.4840 0.3348 0.3362 0.4825 0.4847 0.9174 0.9207 1.0276 1.0306 1.4111 1.4175 1.5851 1.5935 1.6834 1.6933 2.2817 2.2844 2.3784 2.3841 2.6665 2.6701 2.7478 2.7507 3.0861 3.0903 3.2448 3.2487 10.6095 10.6123 11.3905 11.3938 12.0994 12.1009 12.2896 12.2910 12.9814 12.9832 13.1264 13.1291 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 0.4646 0.4649 ( 14074 PWs) bands (ev): -38.6986 -38.6986 -38.6962 -38.6962 -38.6915 -38.6915 -38.6906 -38.6906 -15.4857 -15.4857 -15.0447 -15.0447 -13.4008 -13.4008 -13.2347 -13.2347 -12.8410 -12.8409 -12.7906 -12.7906 -3.5288 -3.5288 -2.9905 -2.9904 -0.6191 -0.6178 -0.3839 -0.3812 -0.3230 -0.3200 -0.0311 -0.0267 0.2036 0.2048 0.5455 0.5478 1.1615 1.1631 1.3793 1.3828 1.5719 1.5768 1.6450 1.6487 2.5006 2.5025 2.6063 2.6087 2.7460 2.7471 2.8517 2.8532 3.0577 3.0628 3.0890 3.0935 10.9258 10.9286 11.3079 11.3108 11.9168 11.9185 12.1083 12.1101 12.2469 12.2498 12.4862 12.4878 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 0.6961-0.0000 ( 14074 PWs) bands (ev): -38.7110 -38.7110 -38.6963 -38.6963 -38.6869 -38.6869 -38.6830 -38.6830 -15.9328 -15.9328 -14.4578 -14.4577 -13.5418 -13.5417 -13.0784 -13.0784 -12.9490 -12.9490 -12.6929 -12.6929 -4.1865 -4.1864 -2.2814 -2.2812 -1.2762 -1.2761 -0.6378 -0.6377 -0.5007 -0.4990 0.4109 0.4141 0.5973 0.6006 0.8282 0.8346 0.8650 0.8672 1.4449 1.4476 1.6846 1.6863 1.9286 1.9310 2.2887 2.2887 2.3393 2.3561 2.3796 2.3946 2.6956 2.6981 3.0275 3.0380 3.2792 3.2902 10.2587 10.2602 12.0056 12.0095 12.1729 12.1739 12.5712 12.5769 13.2006 13.2120 13.4586 13.5528 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 0.6961 0.2325 ( 14048 PWs) bands (ev): -38.7083 -38.7083 -38.6954 -38.6954 -38.6878 -38.6878 -38.6857 -38.6857 -15.8158 -15.8158 -14.6346 -14.6345 -13.4892 -13.4891 -13.1205 -13.1205 -12.9272 -12.9271 -12.7202 -12.7202 -4.0016 -4.0015 -2.5354 -2.5354 -1.0556 -1.0554 -0.4892 -0.4889 -0.4418 -0.4403 0.3136 0.3155 0.4017 0.4023 0.8426 0.8449 0.8667 0.8679 1.3855 1.3874 1.6876 1.6905 1.8535 1.8582 2.3531 2.3640 2.4367 2.4392 2.4669 2.4761 2.6932 2.6980 3.0669 3.0754 3.2585 3.2678 10.3602 10.3621 11.6646 11.6668 12.1379 12.1387 12.4397 12.4434 12.6657 12.6733 13.1837 13.1845 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 0.6961 0.4649 ( 14072 PWs) bands (ev): -38.7013 -38.7013 -38.6930 -38.6930 -38.6926 -38.6926 -38.6901 -38.6901 -15.4919 -15.4918 -15.0467 -15.0467 -13.3688 -13.3687 -13.2306 -13.2305 -12.8675 -12.8675 -12.7885 -12.7885 -3.5616 -3.5616 -3.0376 -3.0376 -0.4975 -0.4965 -0.2908 -0.2899 -0.2558 -0.2549 0.0376 0.0377 0.1543 0.1545 0.5406 0.5406 0.9820 0.9823 1.2024 1.2033 1.6318 1.6365 1.7830 1.7833 2.4481 2.4491 2.5793 2.5832 2.6692 2.6729 2.8221 2.8246 3.0235 3.0257 3.2206 3.2216 10.7892 10.7918 11.2850 11.2864 11.9298 11.9310 12.0586 12.0636 12.2143 12.2150 12.6123 12.6125 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 = 0.4000-0.2299 0.0000 ( 14060 PWs) bands (ev): -38.7127 -38.7127 -38.6918 -38.6918 -38.6894 -38.6894 -38.6833 -38.6833 -15.9428 -15.9428 -14.4547 -14.4546 -13.4896 -13.4895 -13.1262 -13.1253 -12.9427 -12.9418 -12.6903 -12.6902 -4.2042 -4.2041 -2.3052 -2.3051 -1.2098 -1.2092 -0.7900 -0.7870 -0.3785 -0.3742 0.2725 0.2747 0.6199 0.6230 0.6376 0.6414 1.1651 1.1699 1.3112 1.3126 1.8591 1.8603 1.8788 1.8792 2.3166 2.3189 2.3583 2.3589 2.4403 2.4438 2.6822 2.6845 3.0960 3.0979 3.1583 3.1602 9.9605 9.9612 12.2747 12.2773 12.5030 12.5048 12.5309 12.5319 12.8569 12.8599 13.5519 13.5530 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 = 0.4000-0.2299 0.2325 ( 14043 PWs) bands (ev): -38.7099 -38.7099 -38.6915 -38.6915 -38.6896 -38.6896 -38.6861 -38.6861 -15.8252 -15.8252 -14.6334 -14.6334 -13.4443 -13.4443 -13.1547 -13.1541 -12.9238 -12.9232 -12.7181 -12.7181 -4.0171 -4.0170 -2.5682 -2.5682 -1.0165 -1.0159 -0.6439 -0.6414 -0.2821 -0.2790 0.2108 0.2132 0.4592 0.4622 0.6877 0.6915 1.0932 1.0993 1.2001 1.2003 1.8468 1.8484 1.9882 1.9890 2.2110 2.2115 2.3753 2.3773 2.5764 2.5788 2.6369 2.6385 3.1165 3.1181 3.2166 3.2177 10.2021 10.2022 11.8694 11.8699 12.2217 12.2227 12.4040 12.4048 12.8156 12.8179 13.3012 13.3017 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 = 0.4000-0.2299 0.4649 ( 14054 PWs) bands (ev): -38.7026 -38.7026 -38.6935 -38.6935 -38.6908 -38.6908 -38.6900 -38.6900 -15.4990 -15.4990 -15.0500 -15.0500 -13.3444 -13.3444 -13.2357 -13.2355 -12.8668 -12.8666 -12.7877 -12.7876 -3.5818 -3.5817 -3.0709 -3.0709 -0.4905 -0.4891 -0.4033 -0.4014 -0.0840 -0.0828 -0.0081 -0.0075 0.2900 0.2913 0.5012 0.5052 0.9684 0.9727 1.0046 1.0057 1.7487 1.7508 1.8931 1.8950 2.3211 2.3231 2.4804 2.4822 2.6675 2.6689 2.7084 2.7090 3.1619 3.1619 3.2909 3.2912 10.8787 10.8795 11.3937 11.3941 11.8548 11.8560 12.0794 12.0795 12.3594 12.3610 12.6957 12.6975 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 0.0016-0.0000 ( 14053 PWs) bands (ev): -38.7117 -38.7117 -38.6956 -38.6956 -38.6865 -38.6865 -38.6835 -38.6835 -15.9398 -15.9398 -14.4572 -14.4570 -13.5300 -13.5298 -13.1117 -13.1108 -12.8823 -12.8813 -12.7220 -12.7219 -4.1890 -4.1888 -2.2637 -2.2635 -1.3040 -1.3031 -0.8482 -0.8452 -0.4966 -0.4926 0.4103 0.4137 0.6010 0.6093 0.6886 0.6967 1.1008 1.1027 1.4931 1.4963 1.7697 1.7799 1.8083 1.8197 2.2219 2.2246 2.3788 2.3826 2.5905 2.5982 2.7607 2.7673 2.9790 2.9930 3.2127 3.2264 9.8776 9.8787 12.2098 12.2111 12.3822 12.3885 12.6689 12.6714 12.9976 13.0002 13.5857 13.5880 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 0.0016 0.2325 ( 14072 PWs) bands (ev): -38.7090 -38.7090 -38.6947 -38.6947 -38.6875 -38.6875 -38.6859 -38.6859 -15.8225 -15.8225 -14.6352 -14.6351 -13.4794 -13.4793 -13.1444 -13.1438 -12.8735 -12.8728 -12.7413 -12.7412 -4.0004 -4.0002 -2.5294 -2.5293 -1.1153 -1.1144 -0.7228 -0.7202 -0.3978 -0.3953 0.3263 0.3295 0.4759 0.4797 0.7313 0.7351 1.0303 1.0320 1.3964 1.4039 1.7735 1.7816 1.8345 1.8401 2.2112 2.2153 2.4127 2.4145 2.6259 2.6350 2.7971 2.8041 3.0099 3.0200 3.2419 3.2517 10.1370 10.1377 11.8884 11.8902 12.2716 12.2771 12.5222 12.5251 12.7177 12.7217 13.3234 13.3266 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 0.0016 0.4649 ( 14073 PWs) bands (ev): -38.7020 -38.7020 -38.6936 -38.6936 -38.6921 -38.6921 -38.6893 -38.6893 -15.4973 -15.4973 -15.0500 -15.0500 -13.3655 -13.3654 -13.2388 -13.2386 -12.8404 -12.8401 -12.7887 -12.7887 -3.5604 -3.5603 -3.0405 -3.0405 -0.6210 -0.6190 -0.4381 -0.4332 -0.2600 -0.2557 0.0382 0.0448 0.2919 0.2954 0.4857 0.4900 1.0262 1.0289 1.2097 1.2147 1.7144 1.7204 1.8362 1.8396 2.3551 2.3579 2.4871 2.4928 2.6666 2.6725 2.7786 2.7813 3.1547 3.1580 3.2812 3.2832 10.8388 10.8396 11.5160 11.5167 12.0242 12.0279 12.1332 12.1366 12.3410 12.3477 12.5551 12.5590 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 7.1848 ev ! total energy = -278.10490838 Ry Harris-Foulkes estimate = -278.10490838 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.31328195 Ry hartree contribution = 78.19751148 Ry xc contribution = -73.07232083 Ry ewald contribution = -176.91681708 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file Li2SiO3.save init_run : 17.02s CPU 30.80s WALL ( 1 calls) electrons : 737.95s CPU 750.62s WALL ( 1 calls) Called by init_run: wfcinit : 12.07s CPU 13.03s WALL ( 1 calls) potinit : 0.46s CPU 2.49s WALL ( 1 calls) Called by electrons: c_bands : 643.65s CPU 652.41s WALL ( 22 calls) sum_band : 86.34s CPU 87.58s WALL ( 22 calls) v_of_rho : 0.67s CPU 2.07s WALL ( 23 calls) v_h : 0.03s CPU 0.04s WALL ( 23 calls) v_xc : 0.64s CPU 1.54s WALL ( 23 calls) newd : 7.02s CPU 7.49s WALL ( 23 calls) mix_rho : 0.47s CPU 1.89s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.82s CPU 2.21s WALL ( 1755 calls) cegterg : 616.31s CPU 624.73s WALL ( 858 calls) Called by sum_band: sum_band:bec : 4.70s CPU 4.87s WALL ( 858 calls) addusdens : 2.82s CPU 2.82s WALL ( 22 calls) Called by *egterg: h_psi : 388.47s CPU 391.85s WALL ( 3408 calls) s_psi : 37.14s CPU 37.19s WALL ( 3408 calls) g_psi : 1.00s CPU 1.08s WALL ( 2511 calls) cdiaghg : 98.76s CPU 98.51s WALL ( 3369 calls) cegterg:over : 42.99s CPU 42.45s WALL ( 2511 calls) cegterg:upda : 16.98s CPU 17.78s WALL ( 2511 calls) cegterg:last : 9.18s CPU 9.46s WALL ( 890 calls) Called by h_psi: h_psi:vloc : 308.27s CPU 310.42s WALL ( 3408 calls) h_psi:vnl : 78.90s CPU 79.92s WALL ( 3408 calls) add_vuspsi : 32.12s CPU 33.04s WALL ( 3408 calls) General routines calbec : 63.06s CPU 62.94s WALL ( 4266 calls) fft : 0.84s CPU 2.06s WALL ( 433 calls) fftw : 338.25s CPU 340.20s WALL ( 743788 calls) Parallel routines fft_scatter : 144.58s CPU 145.27s WALL ( 744221 calls) PWSCF : 12m51.04s CPU 14m 0.18s WALL This run was terminated on: 5:25:29 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=