Program PWSCF v.5.1.1 starts on 13Dec2015 at 21:13:34 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 2343 2343 345 Max 62 62 18 2346 2346 350 Sum 2945 2945 827 112517 112517 16609 bravais-lattice index = 14 lattice parameter (alat) = 10.2266 a.u. unit-cell volume = 799.8508 (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)= 10.226561 celldm(2)= 1.000000 celldm(3)= 0.864799 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.502153 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.502153 0.864779 0.000000 ) a(3) = ( 0.000000 0.000000 0.864799 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.580672 -0.000000 ) b(2) = ( 0.000000 1.156365 -0.000000 ) b(3) = ( 0.000000 0.000000 1.156338 ) 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 ) ( 0.4323994 ) 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 0.2312677), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4625353), wk = 0.0160000 k( 4) = ( 0.0000000 0.2312730 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2312730 0.2312677), wk = 0.0320000 k( 6) = ( 0.0000000 0.2312730 0.4625353), wk = 0.0320000 k( 7) = ( 0.0000000 0.4625460 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4625460 0.2312677), wk = 0.0320000 k( 9) = ( 0.0000000 0.4625460 0.4625353), wk = 0.0320000 k( 10) = ( 0.2000000 0.1161344 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1161344 0.2312677), wk = 0.0320000 k( 12) = ( 0.2000000 0.1161344 0.4625353), wk = 0.0320000 k( 13) = ( 0.2000000 0.3474074 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3474074 0.2312677), wk = 0.0320000 k( 15) = ( 0.2000000 0.3474074 0.4625353), wk = 0.0320000 k( 16) = ( 0.2000000 0.5786804 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5786804 0.2312677), wk = 0.0320000 k( 18) = ( 0.2000000 0.5786804 0.4625353), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3464116 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3464116 0.2312677), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3464116 0.4625353), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1151386 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1151386 0.2312677), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1151386 0.4625353), wk = 0.0320000 k( 25) = ( 0.4000000 0.2322688 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2322688 0.2312677), wk = 0.0320000 k( 27) = ( 0.4000000 0.2322688 0.4625353), wk = 0.0320000 k( 28) = ( 0.4000000 0.4635418 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4635418 0.2312677), wk = 0.0320000 k( 30) = ( 0.4000000 0.4635418 0.4625353), wk = 0.0320000 k( 31) = ( 0.4000000 0.6948148 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6948148 0.2312677), wk = 0.0320000 k( 33) = ( 0.4000000 0.6948148 0.4625353), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2302772 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2302772 0.2312677), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2302772 0.4625353), wk = 0.0320000 k( 37) = ( 0.4000000 0.0009958 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.0009958 0.2312677), wk = 0.0320000 k( 39) = ( 0.4000000 0.0009958 0.4625353), 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: 112517 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 598, 68) NL pseudopotentials 0.95 Mb ( 299, 208) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2346) G-vector shells 0.01 Mb ( 1150) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.48 Mb ( 598, 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 49.7 secs per-process dynamical memory: 74.5 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 90.7 secs total energy = -277.69031149 Ry Harris-Foulkes estimate = -278.77413844 Ry estimated scf accuracy < 2.65368995 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.74E-03, avg # of iterations = 1.4 total cpu time spent up to now is 113.7 secs total energy = -277.65214914 Ry Harris-Foulkes estimate = -277.90384950 Ry estimated scf accuracy < 0.48472875 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.66E-04, avg # of iterations = 4.7 total cpu time spent up to now is 159.4 secs total energy = -278.00246904 Ry Harris-Foulkes estimate = -278.23433506 Ry estimated scf accuracy < 0.55933124 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.66E-04, avg # of iterations = 1.0 total cpu time spent up to now is 181.2 secs total energy = -277.97290842 Ry Harris-Foulkes estimate = -278.04104416 Ry estimated scf accuracy < 0.12654291 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 3.9 total cpu time spent up to now is 223.2 secs total energy = -278.06194590 Ry Harris-Foulkes estimate = -278.18114075 Ry estimated scf accuracy < 0.31327353 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.9 total cpu time spent up to now is 248.4 secs total energy = -278.04899420 Ry Harris-Foulkes estimate = -278.08017023 Ry estimated scf accuracy < 0.06907805 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 3.3 total cpu time spent up to now is 283.5 secs total energy = -278.09757652 Ry Harris-Foulkes estimate = -278.09519436 Ry estimated scf accuracy < 0.01417459 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 2.4 total cpu time spent up to now is 307.6 secs total energy = -278.08880485 Ry Harris-Foulkes estimate = -278.09794076 Ry estimated scf accuracy < 0.02058394 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 1.7 total cpu time spent up to now is 330.3 secs total energy = -278.09014064 Ry Harris-Foulkes estimate = -278.09035317 Ry estimated scf accuracy < 0.00335508 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.99E-06, avg # of iterations = 3.0 total cpu time spent up to now is 365.4 secs total energy = -278.09145146 Ry Harris-Foulkes estimate = -278.09138151 Ry estimated scf accuracy < 0.00023950 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.28E-07, avg # of iterations = 2.3 total cpu time spent up to now is 388.9 secs total energy = -278.09136676 Ry Harris-Foulkes estimate = -278.09145874 Ry estimated scf accuracy < 0.00039297 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 410.6 secs total energy = -278.09134490 Ry Harris-Foulkes estimate = -278.09137516 Ry estimated scf accuracy < 0.00020535 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 1.2 total cpu time spent up to now is 432.6 secs total energy = -278.09133803 Ry Harris-Foulkes estimate = -278.09135163 Ry estimated scf accuracy < 0.00011366 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 454.4 secs total energy = -278.09133155 Ry Harris-Foulkes estimate = -278.09134045 Ry estimated scf accuracy < 0.00007604 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 1.3 total cpu time spent up to now is 476.6 secs total energy = -278.09131534 Ry Harris-Foulkes estimate = -278.09133353 Ry estimated scf accuracy < 0.00004775 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.53E-08, avg # of iterations = 3.1 total cpu time spent up to now is 508.8 secs total energy = -278.09132716 Ry Harris-Foulkes estimate = -278.09132794 Ry estimated scf accuracy < 0.00000430 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.67E-09, avg # of iterations = 3.9 total cpu time spent up to now is 547.8 secs total energy = -278.09135658 Ry Harris-Foulkes estimate = -278.09133203 Ry estimated scf accuracy < 0.00001858 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.67E-09, avg # of iterations = 4.0 total cpu time spent up to now is 589.7 secs total energy = -278.09128473 Ry Harris-Foulkes estimate = -278.09136837 Ry estimated scf accuracy < 0.00014901 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.67E-09, avg # of iterations = 4.0 total cpu time spent up to now is 635.5 secs total energy = -278.09132620 Ry Harris-Foulkes estimate = -278.09133152 Ry estimated scf accuracy < 0.00001476 Ry iteration # 20 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.67E-09, avg # of iterations = 4.0 total cpu time spent up to now is 668.6 secs total energy = -278.09132560 Ry Harris-Foulkes estimate = -278.09132801 Ry estimated scf accuracy < 0.00000424 Ry iteration # 21 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.57E-09, avg # of iterations = 4.2 total cpu time spent up to now is 700.5 secs total energy = -278.09132700 Ry Harris-Foulkes estimate = -278.09132725 Ry estimated scf accuracy < 0.00000065 Ry iteration # 22 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 3.2 total cpu time spent up to now is 726.8 secs total energy = -278.09132703 Ry Harris-Foulkes estimate = -278.09132711 Ry estimated scf accuracy < 0.00000014 Ry iteration # 23 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 3.8 total cpu time spent up to now is 764.2 secs total energy = -278.09132713 Ry Harris-Foulkes estimate = -278.09132719 Ry estimated scf accuracy < 0.00000017 Ry iteration # 24 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 1.0 total cpu time spent up to now is 786.0 secs total energy = -278.09132712 Ry Harris-Foulkes estimate = -278.09132714 Ry estimated scf accuracy < 0.00000005 Ry iteration # 25 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.40E-11, avg # of iterations = 3.1 total cpu time spent up to now is 816.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14045 PWs) bands (ev): -38.6628 -38.6628 -38.6412 -38.6412 -38.6380 -38.6380 -38.6371 -38.6371 -16.4169 -16.4169 -14.9784 -14.9784 -13.1515 -13.1515 -13.0343 -13.0343 -12.5510 -12.5510 -12.5110 -12.5110 -4.7733 -4.7733 -2.6613 -2.6613 -1.5017 -1.5017 -1.3665 -1.3665 -0.8470 -0.8470 0.2876 0.2876 0.5125 0.5125 0.6434 0.6434 1.0789 1.0789 1.5337 1.5337 1.9139 1.9139 2.2030 2.2030 2.2188 2.2188 2.7434 2.7434 2.8272 2.8272 2.9127 2.9127 3.1448 3.1448 3.3423 3.3423 8.7628 8.7628 12.1019 12.1019 12.1765 12.1765 13.0679 13.0679 13.3389 13.3389 13.4149 13.4149 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 0.2313 ( 14149 PWs) bands (ev): -38.6604 -38.6604 -38.6409 -38.6409 -38.6395 -38.6395 -38.6383 -38.6383 -16.3011 -16.3011 -15.1438 -15.1438 -13.1395 -13.1395 -13.0447 -13.0447 -12.5493 -12.5493 -12.5170 -12.5170 -4.5581 -4.5581 -2.9366 -2.9366 -1.3647 -1.3647 -1.2431 -1.2431 -0.6986 -0.6986 0.1861 0.1861 0.3399 0.3399 0.5446 0.5446 1.2440 1.2440 1.6638 1.6638 1.7623 1.7623 2.1223 2.1223 2.3409 2.3409 2.6423 2.6423 2.7405 2.7405 2.7689 2.7689 3.3024 3.3024 3.4142 3.4142 9.2385 9.2385 12.1296 12.1296 12.4057 12.4057 12.9216 12.9216 13.0033 13.0033 13.4434 13.4434 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 0.4625 ( 14188 PWs) bands (ev): -38.6539 -38.6539 -38.6459 -38.6459 -38.6401 -38.6401 -38.6391 -38.6391 -15.9804 -15.9804 -15.5422 -15.5422 -13.1089 -13.1089 -13.0726 -13.0726 -12.5428 -12.5428 -12.5305 -12.5305 -4.0613 -4.0613 -3.4885 -3.4885 -0.8916 -0.8916 -0.8640 -0.8640 -0.3922 -0.3922 -0.3723 -0.3723 0.0296 0.0296 0.1905 0.1905 1.4277 1.4277 1.5784 1.5784 1.9557 1.9557 2.0176 2.0176 2.4403 2.4403 2.5137 2.5137 2.6419 2.6419 2.6493 2.6493 3.5192 3.5192 3.5442 3.5442 10.3050 10.3050 11.4320 11.4320 12.5034 12.5034 12.7636 12.7636 12.9278 12.9280 13.0914 13.0922 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 0.2313-0.0000 ( 14132 PWs) bands (ev): -38.6612 -38.6612 -38.6448 -38.6448 -38.6370 -38.6370 -38.6361 -38.6361 -16.4081 -16.4081 -14.9790 -14.9789 -13.2450 -13.2448 -12.9461 -12.9459 -12.5669 -12.5667 -12.5138 -12.5137 -4.7573 -4.7571 -2.6533 -2.6532 -1.5879 -1.5868 -1.2662 -1.2652 -0.7275 -0.7260 0.3298 0.3413 0.4696 0.4730 0.8033 0.8131 0.9660 0.9704 1.6004 1.6074 1.8576 1.8640 2.0683 2.0723 2.2191 2.2208 2.5938 2.6006 2.7854 2.7892 2.9284 2.9413 3.0813 3.0917 3.3508 3.3634 9.2106 9.2115 12.1323 12.1401 12.2694 12.2778 12.6462 12.6477 13.0572 13.0597 13.5380 13.5420 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 0.2313 0.2313 ( 14130 PWs) bands (ev): -38.6589 -38.6589 -38.6440 -38.6440 -38.6391 -38.6391 -38.6371 -38.6371 -16.2928 -16.2928 -15.1431 -15.1430 -13.2159 -13.2158 -12.9742 -12.9740 -12.5650 -12.5648 -12.5216 -12.5216 -4.5451 -4.5450 -2.9201 -2.9201 -1.4222 -1.4213 -1.1571 -1.1560 -0.5898 -0.5888 0.1568 0.1595 0.3654 0.3759 0.6607 0.6706 1.1402 1.1429 1.6321 1.6397 1.7729 1.7751 2.0804 2.0884 2.2374 2.2440 2.5671 2.5742 2.6950 2.6980 2.9086 2.9150 3.1819 3.1897 3.4220 3.4308 9.5976 9.5979 12.0156 12.0246 12.2727 12.2758 12.4823 12.4890 12.8946 12.8962 13.2452 13.2479 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 0.2313 0.4625 ( 14115 PWs) bands (ev): -38.6528 -38.6528 -38.6453 -38.6453 -38.6417 -38.6417 -38.6392 -38.6392 -15.9739 -15.9739 -15.5386 -15.5385 -13.1405 -13.1405 -13.0482 -13.0481 -12.5564 -12.5563 -12.5396 -12.5396 -4.0476 -4.0475 -3.4673 -3.4672 -0.9209 -0.9187 -0.8222 -0.8191 -0.4402 -0.4356 -0.2885 -0.2809 0.0964 0.1003 0.2927 0.2971 1.3674 1.3684 1.5793 1.5835 1.7957 1.8017 1.9648 1.9688 2.4286 2.4330 2.5557 2.5565 2.6378 2.6424 2.7944 2.7951 3.3990 3.4021 3.5041 3.5066 10.5266 10.5272 11.5223 11.5242 12.0164 12.0184 12.3871 12.3902 12.5476 12.5502 12.7419 12.7446 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 0.4625-0.0000 ( 14119 PWs) bands (ev): -38.6569 -38.6569 -38.6507 -38.6507 -38.6365 -38.6365 -38.6350 -38.6350 -16.3935 -16.3935 -14.9800 -14.9800 -13.3300 -13.3300 -12.8697 -12.8695 -12.5892 -12.5891 -12.5211 -12.5210 -4.7300 -4.7299 -2.6438 -2.6438 -1.6836 -1.6831 -1.0439 -1.0429 -0.6422 -0.6409 0.4966 0.4991 0.5623 0.5688 0.7788 0.7822 0.9576 0.9648 1.5118 1.5174 1.7373 1.7499 1.8057 1.8169 2.2921 2.2929 2.4057 2.4086 2.7669 2.7726 2.9472 2.9532 3.0724 3.0811 3.3712 3.3804 10.1956 10.1976 11.4999 11.5043 12.0523 12.0549 12.3876 12.3908 12.8817 12.8839 13.5006 13.5032 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 0.4625 0.2313 ( 14100 PWs) bands (ev): -38.6549 -38.6549 -38.6493 -38.6493 -38.6383 -38.6383 -38.6366 -38.6366 -16.2792 -16.2792 -15.1420 -15.1420 -13.2863 -13.2862 -12.9125 -12.9123 -12.5887 -12.5885 -12.5313 -12.5312 -4.5231 -4.5230 -2.8912 -2.8911 -1.4854 -1.4848 -0.9614 -0.9605 -0.5406 -0.5385 0.1900 0.1954 0.5309 0.5372 0.7572 0.7625 0.9853 0.9871 1.4988 1.5038 1.6963 1.7047 1.8284 1.8381 2.3499 2.3551 2.5143 2.5169 2.7879 2.7927 2.9647 2.9696 3.1016 3.1090 3.3611 3.3689 10.3809 10.3820 11.3899 11.3927 11.8369 11.8401 12.2665 12.2690 12.6458 12.6480 13.3645 13.3678 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 0.4625 0.4625 ( 14117 PWs) bands (ev): -38.6498 -38.6498 -38.6457 -38.6457 -38.6429 -38.6429 -38.6405 -38.6405 -15.9633 -15.9633 -15.5327 -15.5326 -13.1715 -13.1714 -13.0281 -13.0280 -12.5783 -12.5782 -12.5553 -12.5553 -4.0230 -4.0229 -3.4288 -3.4288 -0.9629 -0.9618 -0.6890 -0.6856 -0.5342 -0.5296 -0.1920 -0.1839 0.2916 0.2946 0.3857 0.3903 1.1973 1.1987 1.4196 1.4226 1.7634 1.7675 1.8326 1.8370 2.5787 2.5812 2.6600 2.6642 2.7462 2.7499 2.9510 2.9531 3.1712 3.1742 3.3225 3.3247 10.9592 10.9600 11.3410 11.3422 11.6500 11.6523 11.9774 11.9795 12.1622 12.1659 12.3480 12.3523 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 0.1161-0.0000 ( 14132 PWs) bands (ev): -38.6612 -38.6612 -38.6448 -38.6448 -38.6370 -38.6370 -38.6361 -38.6361 -16.4081 -16.4081 -14.9790 -14.9789 -13.2450 -13.2448 -12.9461 -12.9459 -12.5669 -12.5667 -12.5138 -12.5137 -4.7573 -4.7571 -2.6533 -2.6532 -1.5879 -1.5868 -1.2662 -1.2652 -0.7275 -0.7260 0.3298 0.3413 0.4696 0.4730 0.8033 0.8131 0.9660 0.9704 1.6004 1.6074 1.8576 1.8640 2.0683 2.0723 2.2191 2.2208 2.5938 2.6006 2.7854 2.7892 2.9284 2.9413 3.0813 3.0917 3.3508 3.3634 9.2106 9.2115 12.1323 12.1401 12.2694 12.2778 12.6462 12.6477 13.0572 13.0597 13.5381 13.5420 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 0.1161 0.2313 ( 14130 PWs) bands (ev): -38.6589 -38.6589 -38.6440 -38.6440 -38.6391 -38.6391 -38.6371 -38.6371 -16.2928 -16.2928 -15.1431 -15.1430 -13.2159 -13.2158 -12.9742 -12.9740 -12.5650 -12.5648 -12.5216 -12.5216 -4.5451 -4.5450 -2.9201 -2.9201 -1.4222 -1.4213 -1.1571 -1.1560 -0.5898 -0.5888 0.1568 0.1595 0.3654 0.3759 0.6607 0.6706 1.1402 1.1429 1.6321 1.6397 1.7729 1.7751 2.0804 2.0884 2.2374 2.2440 2.5671 2.5742 2.6950 2.6980 2.9086 2.9150 3.1819 3.1897 3.4220 3.4308 9.5976 9.5979 12.0156 12.0246 12.2727 12.2758 12.4823 12.4890 12.8946 12.8962 13.2452 13.2479 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 0.1161 0.4625 ( 14115 PWs) bands (ev): -38.6528 -38.6528 -38.6453 -38.6453 -38.6417 -38.6417 -38.6392 -38.6392 -15.9739 -15.9739 -15.5386 -15.5385 -13.1405 -13.1405 -13.0482 -13.0481 -12.5564 -12.5563 -12.5396 -12.5396 -4.0476 -4.0475 -3.4673 -3.4672 -0.9209 -0.9187 -0.8222 -0.8191 -0.4402 -0.4356 -0.2885 -0.2809 0.0964 0.1003 0.2927 0.2971 1.3674 1.3684 1.5793 1.5835 1.7957 1.8017 1.9648 1.9688 2.4286 2.4330 2.5557 2.5565 2.6378 2.6424 2.7944 2.7951 3.3990 3.4021 3.5041 3.5066 10.5266 10.5272 11.5223 11.5242 12.0164 12.0184 12.3871 12.3902 12.5476 12.5502 12.7419 12.7446 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 0.3474-0.0000 ( 14121 PWs) bands (ev): -38.6577 -38.6577 -38.6498 -38.6498 -38.6369 -38.6369 -38.6348 -38.6347 -16.3952 -16.3952 -14.9801 -14.9800 -13.3288 -13.3286 -12.8649 -12.8649 -12.6091 -12.6091 -12.5004 -12.5004 -4.7308 -4.7307 -2.6385 -2.6383 -1.6566 -1.6557 -1.1542 -1.1542 -0.6456 -0.6456 0.4544 0.4559 0.4993 0.5092 0.9117 0.9231 0.9361 0.9372 1.5469 1.5624 1.8038 1.8071 1.8655 1.8760 2.2168 2.2212 2.4155 2.4286 2.7924 2.8040 2.8442 2.8523 3.0651 3.0728 3.4502 3.4611 9.9464 9.9480 11.6552 11.6590 12.1755 12.1797 12.4684 12.4739 13.0014 13.0017 13.0436 13.0449 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 0.3474 0.2313 ( 14126 PWs) bands (ev): -38.6557 -38.6557 -38.6484 -38.6484 -38.6388 -38.6388 -38.6362 -38.6362 -16.2808 -16.2808 -15.1423 -15.1423 -13.2859 -13.2859 -12.9116 -12.9115 -12.6009 -12.6009 -12.5130 -12.5130 -4.5227 -4.5227 -2.8892 -2.8891 -1.4537 -1.4530 -1.0738 -1.0738 -0.5122 -0.5118 0.1207 0.1215 0.4406 0.4490 0.7759 0.7850 1.1513 1.1525 1.5037 1.5158 1.8018 1.8059 1.8334 1.8396 2.2911 2.2953 2.4592 2.4672 2.8504 2.8553 2.8598 2.8656 3.0814 3.0868 3.4637 3.4716 10.1801 10.1804 11.3899 11.3926 12.1268 12.1303 12.3213 12.3213 12.9360 12.9370 12.9386 12.9430 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 0.3474 0.4625 ( 14123 PWs) bands (ev): -38.6504 -38.6504 -38.6446 -38.6446 -38.6440 -38.6440 -38.6399 -38.6399 -15.9646 -15.9646 -15.5335 -15.5335 -13.1733 -13.1733 -13.0308 -13.0308 -12.5773 -12.5773 -12.5438 -12.5438 -4.0220 -4.0219 -3.4287 -3.4287 -0.8828 -0.8825 -0.8193 -0.8192 -0.3942 -0.3940 -0.3460 -0.3458 0.1703 0.1736 0.3475 0.3535 1.4434 1.4439 1.6126 1.6197 1.6894 1.6909 1.7634 1.7635 2.4949 2.4966 2.6472 2.6513 2.7288 2.7311 2.8180 2.8184 3.2504 3.2526 3.4355 3.4377 10.8306 10.8319 11.2413 11.2413 11.8609 11.8622 12.1283 12.1336 12.2040 12.2062 12.5703 12.5711 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 0.5787-0.0000 ( 14139 PWs) bands (ev): -38.6554 -38.6554 -38.6522 -38.6522 -38.6371 -38.6371 -38.6345 -38.6345 -16.3908 -16.3908 -14.9799 -14.9799 -13.3314 -13.3314 -12.8511 -12.8508 -12.6548 -12.6544 -12.4835 -12.4834 -4.7275 -4.7275 -2.6524 -2.6523 -1.6566 -1.6564 -0.9797 -0.9790 -0.5987 -0.5979 0.4593 0.4596 0.5946 0.5988 0.7607 0.7633 0.9327 0.9343 1.5112 1.5160 1.6530 1.6549 1.8487 1.8507 2.3013 2.3074 2.4168 2.4256 2.6710 2.6779 2.8532 2.8597 3.1265 3.1296 3.4561 3.4585 10.5221 10.5243 11.2369 11.2405 12.0268 12.0311 12.4363 12.4393 12.8412 12.8422 13.1987 13.1997 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 0.5787 0.2313 ( 14106 PWs) bands (ev): -38.6534 -38.6534 -38.6507 -38.6507 -38.6385 -38.6385 -38.6364 -38.6364 -16.2766 -16.2766 -15.1415 -15.1415 -13.2866 -13.2866 -12.8974 -12.8972 -12.6430 -12.6427 -12.5032 -12.5032 -4.5222 -4.5222 -2.8939 -2.8939 -1.4428 -1.4425 -0.9080 -0.9074 -0.4936 -0.4918 0.1667 0.1700 0.4719 0.4736 0.7703 0.7737 0.9715 0.9730 1.5166 1.5226 1.6867 1.6929 1.7707 1.7755 2.4048 2.4082 2.4955 2.5029 2.7601 2.7650 2.8870 2.8929 3.1526 3.1565 3.3911 3.3944 10.5198 10.5228 11.1904 11.1946 11.8657 11.8674 12.1856 12.1873 12.7129 12.7155 12.9775 12.9811 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 0.5787 0.4625 ( 14105 PWs) bands (ev): -38.6483 -38.6483 -38.6468 -38.6468 -38.6424 -38.6424 -38.6414 -38.6414 -15.9612 -15.9612 -15.5313 -15.5313 -13.1688 -13.1687 -13.0199 -13.0199 -12.6056 -12.6055 -12.5517 -12.5517 -4.0222 -4.0222 -3.4265 -3.4265 -0.8864 -0.8851 -0.6682 -0.6663 -0.4587 -0.4533 -0.2395 -0.2314 0.2326 0.2330 0.3677 0.3703 1.2178 1.2190 1.4480 1.4508 1.7132 1.7175 1.7699 1.7725 2.6237 2.6257 2.7040 2.7066 2.8177 2.8191 2.9974 2.9992 3.0918 3.0937 3.2443 3.2477 10.8030 10.8060 11.1269 11.1299 11.7088 11.7108 11.9579 11.9608 12.0611 12.0661 12.3504 12.3528 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 ( 14119 PWs) bands (ev): -38.6598 -38.6598 -38.6463 -38.6463 -38.6380 -38.6380 -38.6351 -38.6351 -16.4010 -16.4010 -14.9786 -14.9785 -13.2546 -13.2545 -12.9210 -12.9203 -12.6471 -12.6463 -12.4776 -12.4776 -4.7523 -4.7521 -2.6759 -2.6758 -1.5895 -1.5888 -1.0604 -1.0575 -0.5791 -0.5749 0.3344 0.3381 0.4984 0.5023 0.7227 0.7270 0.9928 0.9974 1.4968 1.5015 1.8081 1.8192 1.8784 1.8892 2.3239 2.3261 2.5227 2.5273 2.6838 2.6887 2.8795 2.8862 3.1346 3.1439 3.3469 3.3558 9.7942 9.7959 12.0884 12.0952 12.1530 12.1597 12.4741 12.4797 12.8297 12.8322 13.4877 13.4886 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 0.2313 ( 14123 PWs) bands (ev): -38.6575 -38.6575 -38.6455 -38.6455 -38.6389 -38.6389 -38.6372 -38.6372 -16.2861 -16.2861 -15.1417 -15.1416 -13.2212 -13.2211 -12.9493 -12.9488 -12.6380 -12.6374 -12.4987 -12.4986 -4.5448 -4.5446 -2.9313 -2.9312 -1.4027 -1.4019 -0.9555 -0.9531 -0.4755 -0.4722 0.1505 0.1549 0.4969 0.5055 0.6273 0.6334 0.9820 0.9836 1.4323 1.4388 1.8277 1.8367 1.8965 1.9024 2.3317 2.3354 2.5418 2.5445 2.7612 2.7691 2.8967 2.9026 3.1749 3.1845 3.3268 3.3363 10.0353 10.0365 11.7625 11.7643 12.0316 12.0364 12.3210 12.3234 12.6037 12.6064 13.1289 13.1315 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 0.4625 ( 14125 PWs) bands (ev): -38.6514 -38.6514 -38.6446 -38.6446 -38.6425 -38.6425 -38.6404 -38.6404 -15.9684 -15.9684 -15.5351 -15.5350 -13.1347 -13.1346 -13.0298 -13.0296 -12.6040 -12.6038 -12.5497 -12.5497 -4.0500 -4.0499 -3.4681 -3.4680 -0.8816 -0.8794 -0.6846 -0.6801 -0.4221 -0.4160 -0.2061 -0.1968 0.2855 0.2893 0.3725 0.3763 1.0778 1.0795 1.2779 1.2819 1.8300 1.8361 1.9143 1.9177 2.4877 2.4911 2.6067 2.6126 2.8097 2.8144 2.9162 2.9182 3.2376 3.2412 3.3289 3.3311 10.6917 10.6923 11.3333 11.3342 11.8154 11.8182 12.0090 12.0131 12.1798 12.1870 12.4362 12.4401 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 = 0.2000-0.1151-0.0000 ( 14145 PWs) bands (ev): -38.6620 -38.6620 -38.6423 -38.6423 -38.6389 -38.6389 -38.6360 -38.6360 -16.4116 -16.4116 -14.9781 -14.9781 -13.1714 -13.1713 -13.0078 -13.0071 -12.6043 -12.6037 -12.4865 -12.4864 -4.7699 -4.7697 -2.6792 -2.6792 -1.5118 -1.5111 -1.2735 -1.2708 -0.6477 -0.6438 0.3138 0.3215 0.3367 0.3368 0.8666 0.8713 0.9285 0.9353 1.6170 1.6247 1.7065 1.7116 2.1397 2.1417 2.2930 2.2975 2.6218 2.6222 2.7830 2.7865 2.9228 2.9307 3.2004 3.2052 3.2173 3.2202 9.1671 9.1680 12.2131 12.2188 12.3142 12.3163 12.8153 12.8167 12.9730 12.9753 13.4653 13.4672 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 = 0.2000-0.1151 0.2313 ( 14147 PWs) bands (ev): -38.6595 -38.6595 -38.6422 -38.6422 -38.6391 -38.6391 -38.6383 -38.6383 -16.2960 -16.2960 -15.1427 -15.1427 -13.1534 -13.1533 -13.0202 -13.0197 -12.5983 -12.5978 -12.5021 -12.5021 -4.5583 -4.5581 -2.9477 -2.9476 -1.3588 -1.3579 -1.1422 -1.1401 -0.5274 -0.5247 0.1252 0.1275 0.3825 0.3850 0.6363 0.6379 1.0823 1.0861 1.5185 1.5259 1.8287 1.8304 2.1381 2.1435 2.1982 2.2010 2.5691 2.5700 2.8047 2.8057 2.8712 2.8753 3.2627 3.2640 3.2996 3.3017 9.5612 9.5615 12.0355 12.0363 12.3676 12.3720 12.5670 12.5677 12.8488 12.8510 13.2864 13.2890 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 = 0.2000-0.1151 0.4625 ( 14119 PWs) bands (ev): -38.6531 -38.6531 -38.6454 -38.6454 -38.6406 -38.6406 -38.6398 -38.6398 -15.9762 -15.9762 -15.5395 -15.5395 -13.1082 -13.1081 -13.0567 -13.0565 -12.5764 -12.5762 -12.5392 -12.5391 -4.0647 -4.0646 -3.4919 -3.4919 -0.8587 -0.8563 -0.8124 -0.8097 -0.3238 -0.3223 -0.3147 -0.3131 0.1327 0.1347 0.2986 0.2987 1.2304 1.2307 1.3671 1.3706 1.9760 1.9789 1.9933 1.9974 2.3362 2.3397 2.5261 2.5297 2.7370 2.7380 2.8166 2.8186 3.4177 3.4180 3.4398 3.4400 10.4892 10.4897 11.4313 11.4322 12.1142 12.1143 12.2498 12.2512 12.6505 12.6518 12.6581 12.6582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2323-0.0000 ( 14119 PWs) bands (ev): -38.6569 -38.6569 -38.6507 -38.6507 -38.6365 -38.6365 -38.6350 -38.6350 -16.3935 -16.3935 -14.9800 -14.9800 -13.3300 -13.3299 -12.8697 -12.8695 -12.5892 -12.5891 -12.5211 -12.5210 -4.7300 -4.7299 -2.6438 -2.6438 -1.6836 -1.6831 -1.0439 -1.0429 -0.6422 -0.6409 0.4966 0.4991 0.5623 0.5688 0.7788 0.7822 0.9576 0.9648 1.5118 1.5174 1.7373 1.7499 1.8057 1.8169 2.2921 2.2929 2.4057 2.4086 2.7669 2.7726 2.9472 2.9532 3.0724 3.0810 3.3712 3.3804 10.1956 10.1976 11.4999 11.5043 12.0523 12.0549 12.3876 12.3908 12.8817 12.8839 13.5006 13.5032 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 0.2323 0.2313 ( 14100 PWs) bands (ev): -38.6549 -38.6549 -38.6493 -38.6493 -38.6383 -38.6383 -38.6366 -38.6366 -16.2792 -16.2792 -15.1420 -15.1420 -13.2863 -13.2862 -12.9125 -12.9123 -12.5887 -12.5885 -12.5313 -12.5312 -4.5231 -4.5230 -2.8912 -2.8911 -1.4854 -1.4848 -0.9614 -0.9605 -0.5406 -0.5385 0.1900 0.1954 0.5309 0.5372 0.7572 0.7625 0.9853 0.9871 1.4988 1.5038 1.6963 1.7047 1.8284 1.8381 2.3499 2.3551 2.5143 2.5169 2.7879 2.7927 2.9647 2.9696 3.1016 3.1090 3.3611 3.3689 10.3809 10.3820 11.3899 11.3927 11.8369 11.8401 12.2665 12.2690 12.6458 12.6480 13.3645 13.3678 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 0.2323 0.4625 ( 14117 PWs) bands (ev): -38.6498 -38.6498 -38.6457 -38.6457 -38.6429 -38.6429 -38.6405 -38.6405 -15.9633 -15.9633 -15.5327 -15.5326 -13.1715 -13.1714 -13.0281 -13.0280 -12.5783 -12.5782 -12.5553 -12.5553 -4.0230 -4.0229 -3.4288 -3.4288 -0.9629 -0.9618 -0.6890 -0.6856 -0.5342 -0.5296 -0.1920 -0.1839 0.2916 0.2946 0.3857 0.3903 1.1973 1.1987 1.4196 1.4226 1.7634 1.7675 1.8326 1.8370 2.5787 2.5812 2.6600 2.6642 2.7462 2.7499 2.9510 2.9531 3.1712 3.1742 3.3225 3.3247 10.9592 10.9600 11.3410 11.3422 11.6500 11.6523 11.9774 11.9795 12.1622 12.1659 12.3480 12.3523 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 0.4635-0.0000 ( 14139 PWs) bands (ev): -38.6554 -38.6554 -38.6522 -38.6522 -38.6371 -38.6371 -38.6345 -38.6345 -16.3908 -16.3908 -14.9799 -14.9799 -13.3314 -13.3314 -12.8511 -12.8508 -12.6548 -12.6544 -12.4835 -12.4834 -4.7275 -4.7275 -2.6524 -2.6523 -1.6566 -1.6564 -0.9797 -0.9790 -0.5987 -0.5979 0.4593 0.4596 0.5946 0.5988 0.7607 0.7633 0.9327 0.9343 1.5112 1.5160 1.6530 1.6549 1.8487 1.8507 2.3013 2.3074 2.4168 2.4256 2.6710 2.6779 2.8532 2.8597 3.1265 3.1296 3.4561 3.4585 10.5221 10.5243 11.2369 11.2405 12.0268 12.0311 12.4363 12.4393 12.8412 12.8422 13.1987 13.1997 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 0.4635 0.2313 ( 14106 PWs) bands (ev): -38.6534 -38.6534 -38.6507 -38.6507 -38.6385 -38.6385 -38.6364 -38.6364 -16.2766 -16.2766 -15.1415 -15.1415 -13.2866 -13.2866 -12.8974 -12.8972 -12.6430 -12.6427 -12.5032 -12.5032 -4.5222 -4.5222 -2.8939 -2.8939 -1.4428 -1.4425 -0.9080 -0.9074 -0.4936 -0.4918 0.1667 0.1700 0.4719 0.4736 0.7703 0.7737 0.9715 0.9730 1.5166 1.5226 1.6867 1.6929 1.7707 1.7755 2.4048 2.4082 2.4955 2.5029 2.7601 2.7650 2.8870 2.8929 3.1526 3.1565 3.3911 3.3944 10.5198 10.5228 11.1904 11.1946 11.8657 11.8674 12.1856 12.1873 12.7129 12.7155 12.9775 12.9811 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 0.4635 0.4625 ( 14105 PWs) bands (ev): -38.6483 -38.6483 -38.6468 -38.6468 -38.6424 -38.6424 -38.6414 -38.6414 -15.9612 -15.9612 -15.5313 -15.5313 -13.1688 -13.1687 -13.0199 -13.0199 -12.6056 -12.6055 -12.5517 -12.5517 -4.0222 -4.0222 -3.4265 -3.4265 -0.8864 -0.8851 -0.6682 -0.6663 -0.4587 -0.4533 -0.2395 -0.2314 0.2326 0.2330 0.3677 0.3703 1.2178 1.2190 1.4480 1.4508 1.7132 1.7175 1.7699 1.7725 2.6238 2.6257 2.7040 2.7066 2.8177 2.8191 2.9974 2.9992 3.0918 3.0937 3.2443 3.2477 10.8030 10.8060 11.1269 11.1299 11.7088 11.7108 11.9579 11.9608 12.0611 12.0661 12.3504 12.3528 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 0.6948-0.0000 ( 14140 PWs) bands (ev): -38.6588 -38.6588 -38.6471 -38.6471 -38.6388 -38.6388 -38.6345 -38.6345 -16.3967 -16.3966 -14.9784 -14.9783 -13.2611 -13.2610 -12.8790 -12.8790 -12.7241 -12.7241 -12.4525 -12.4525 -4.7485 -4.7484 -2.6897 -2.6896 -1.5688 -1.5688 -0.8339 -0.8329 -0.6278 -0.6276 0.2593 0.2601 0.6126 0.6126 0.7444 0.7455 0.9361 0.9367 1.4351 1.4363 1.7059 1.7081 1.9579 1.9622 2.3949 2.3973 2.4076 2.4197 2.5344 2.5450 2.8141 2.8142 3.1713 3.1750 3.4453 3.4501 10.2129 10.2147 11.8346 11.8408 12.0439 12.0452 12.4028 12.4088 13.0195 13.0215 13.0987 13.1057 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 0.6948 0.2313 ( 14105 PWs) bands (ev): -38.6564 -38.6564 -38.6463 -38.6463 -38.6395 -38.6395 -38.6368 -38.6368 -16.2820 -16.2820 -15.1409 -15.1408 -13.2252 -13.2252 -12.9167 -12.9167 -12.7013 -12.7013 -12.4818 -12.4818 -4.5438 -4.5437 -2.9373 -2.9373 -1.3619 -1.3617 -0.7570 -0.7561 -0.5018 -0.5013 0.1244 0.1248 0.4522 0.4534 0.6698 0.6707 0.9586 0.9591 1.4114 1.4121 1.7063 1.7101 1.9320 1.9358 2.4470 2.4558 2.5363 2.5363 2.6053 2.6137 2.8098 2.8118 3.2306 3.2343 3.3719 3.3767 10.2857 10.2877 11.5158 11.5188 11.9992 12.0002 12.1908 12.1915 12.5678 12.5690 12.8974 12.8985 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 0.6948 0.4625 ( 14108 PWs) bands (ev): -38.6503 -38.6503 -38.6441 -38.6441 -38.6428 -38.6428 -38.6416 -38.6416 -15.9650 -15.9650 -15.5329 -15.5328 -13.1314 -13.1314 -13.0139 -13.0138 -12.6386 -12.6386 -12.5549 -12.5548 -4.0502 -4.0502 -3.4669 -3.4669 -0.8144 -0.8139 -0.5309 -0.5303 -0.3982 -0.3972 -0.1967 -0.1966 0.2202 0.2213 0.3432 0.3438 1.0777 1.0781 1.2727 1.2730 1.7280 1.7319 1.8663 1.8665 2.5690 2.5698 2.6929 2.6968 2.8359 2.8438 2.9187 2.9255 3.1598 3.1612 3.2505 3.2528 10.6658 10.6683 11.1116 11.1125 11.7216 11.7240 11.8832 11.8846 12.0776 12.0783 12.4616 12.4618 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 = 0.4000-0.2303-0.0000 ( 14122 PWs) bands (ev): -38.6605 -38.6605 -38.6435 -38.6435 -38.6404 -38.6404 -38.6348 -38.6348 -16.4029 -16.4029 -14.9776 -14.9776 -13.2005 -13.2004 -12.9385 -12.9378 -12.7158 -12.7151 -12.4497 -12.4497 -4.7632 -4.7631 -2.7073 -2.7073 -1.5211 -1.5207 -0.9342 -0.9299 -0.5611 -0.5551 0.1570 0.1594 0.5813 0.5827 0.6911 0.6941 1.1806 1.1829 1.2262 1.2317 1.8633 1.8637 1.9563 1.9596 2.3478 2.3496 2.4769 2.4773 2.5646 2.5671 2.8301 2.8332 3.1953 3.1974 3.3625 3.3642 9.9167 9.9177 12.2407 12.2441 12.3245 12.3302 12.3379 12.3408 12.6628 12.6686 13.2040 13.2076 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 = 0.4000-0.2303 0.2313 ( 14098 PWs) bands (ev): -38.6580 -38.6580 -38.6432 -38.6432 -38.6406 -38.6406 -38.6372 -38.6372 -16.2878 -16.2878 -15.1410 -15.1410 -13.1742 -13.1741 -12.9609 -12.9604 -12.6963 -12.6957 -12.4796 -12.4796 -4.5575 -4.5574 -2.9629 -2.9629 -1.3359 -1.3354 -0.8171 -0.8137 -0.4473 -0.4427 0.0650 0.0666 0.5391 0.5411 0.5658 0.5678 1.1361 1.1372 1.1660 1.1714 1.8478 1.8497 2.0260 2.0266 2.3143 2.3150 2.5189 2.5214 2.6701 2.6733 2.8074 2.8099 3.2832 3.2842 3.3029 3.3041 10.1268 10.1272 11.7646 11.7652 12.0849 12.0854 12.2399 12.2401 12.5817 12.5860 13.0070 13.0090 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 = 0.4000-0.2303 0.4625 ( 14120 PWs) bands (ev): -38.6516 -38.6516 -38.6440 -38.6440 -38.6420 -38.6420 -38.6413 -38.6413 -15.9694 -15.9694 -15.5352 -15.5352 -13.1063 -13.1063 -13.0242 -13.0240 -12.6372 -12.6370 -12.5539 -12.5538 -4.0680 -4.0679 -3.4943 -3.4943 -0.8208 -0.8196 -0.5645 -0.5605 -0.3320 -0.3278 -0.1926 -0.1918 0.3188 0.3199 0.3298 0.3318 1.0622 1.0627 1.0798 1.0826 1.8236 1.8260 1.9487 1.9504 2.4519 2.4544 2.6066 2.6091 2.8477 2.8482 2.8550 2.8554 3.2378 3.2379 3.3257 3.3259 10.7281 10.7285 11.2311 11.2316 11.6648 11.6652 11.9220 11.9224 12.2525 12.2536 12.5338 12.5354 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 0.0010-0.0000 ( 14119 PWs) bands (ev): -38.6598 -38.6598 -38.6463 -38.6463 -38.6380 -38.6380 -38.6351 -38.6351 -16.4010 -16.4010 -14.9786 -14.9785 -13.2546 -13.2545 -12.9210 -12.9203 -12.6471 -12.6463 -12.4776 -12.4776 -4.7523 -4.7521 -2.6759 -2.6758 -1.5895 -1.5888 -1.0604 -1.0575 -0.5791 -0.5749 0.3344 0.3381 0.4984 0.5023 0.7227 0.7270 0.9928 0.9974 1.4968 1.5015 1.8081 1.8192 1.8784 1.8892 2.3239 2.3261 2.5227 2.5273 2.6838 2.6887 2.8795 2.8862 3.1346 3.1439 3.3469 3.3558 9.7942 9.7959 12.0884 12.0952 12.1530 12.1597 12.4741 12.4797 12.8297 12.8322 13.4876 13.4886 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 0.0010 0.2313 ( 14123 PWs) bands (ev): -38.6575 -38.6575 -38.6455 -38.6455 -38.6389 -38.6389 -38.6372 -38.6372 -16.2861 -16.2861 -15.1417 -15.1416 -13.2212 -13.2211 -12.9493 -12.9488 -12.6380 -12.6374 -12.4987 -12.4986 -4.5448 -4.5446 -2.9313 -2.9312 -1.4027 -1.4019 -0.9555 -0.9531 -0.4755 -0.4722 0.1505 0.1549 0.4969 0.5055 0.6273 0.6334 0.9820 0.9836 1.4323 1.4388 1.8277 1.8367 1.8965 1.9024 2.3317 2.3354 2.5418 2.5445 2.7612 2.7691 2.8967 2.9026 3.1749 3.1845 3.3268 3.3363 10.0353 10.0365 11.7625 11.7643 12.0316 12.0364 12.3210 12.3234 12.6037 12.6064 13.1289 13.1315 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 0.0010 0.4625 ( 14125 PWs) bands (ev): -38.6514 -38.6514 -38.6446 -38.6446 -38.6425 -38.6425 -38.6404 -38.6404 -15.9684 -15.9684 -15.5351 -15.5350 -13.1347 -13.1346 -13.0298 -13.0296 -12.6040 -12.6038 -12.5497 -12.5497 -4.0500 -4.0499 -3.4681 -3.4680 -0.8816 -0.8794 -0.6846 -0.6801 -0.4221 -0.4160 -0.2061 -0.1968 0.2855 0.2893 0.3725 0.3763 1.0778 1.0795 1.2779 1.2819 1.8300 1.8361 1.9143 1.9177 2.4877 2.4911 2.6067 2.6126 2.8097 2.8144 2.9162 2.9182 3.2376 3.2412 3.3289 3.3311 10.6917 10.6923 11.3333 11.3342 11.8154 11.8182 12.0090 12.0131 12.1798 12.1870 12.4362 12.4401 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 7.0368 ev ! total energy = -278.09132714 Ry Harris-Foulkes estimate = -278.09132715 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.18792086 Ry hartree contribution = 78.01973748 Ry xc contribution = -72.98282597 Ry ewald contribution = -176.94031779 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 25 iterations Writing output data file Li2SiO3.save init_run : 23.22s CPU 34.30s WALL ( 1 calls) electrons : 753.61s CPU 767.59s WALL ( 1 calls) Called by init_run: wfcinit : 11.99s CPU 13.00s WALL ( 1 calls) potinit : 0.35s CPU 1.81s WALL ( 1 calls) Called by electrons: c_bands : 653.38s CPU 663.36s WALL ( 25 calls) sum_band : 92.15s CPU 93.28s WALL ( 25 calls) v_of_rho : 0.56s CPU 1.43s WALL ( 26 calls) v_h : 0.04s CPU 0.04s WALL ( 26 calls) v_xc : 0.51s CPU 1.03s WALL ( 26 calls) newd : 7.28s CPU 7.41s WALL ( 26 calls) mix_rho : 0.61s CPU 2.00s WALL ( 25 calls) Called by c_bands: init_us_2 : 1.90s CPU 2.35s WALL ( 1989 calls) cegterg : 626.16s CPU 635.90s WALL ( 975 calls) Called by sum_band: sum_band:bec : 4.82s CPU 5.03s WALL ( 975 calls) addusdens : 2.85s CPU 2.85s WALL ( 25 calls) Called by *egterg: h_psi : 394.29s CPU 398.03s WALL ( 3768 calls) s_psi : 36.94s CPU 37.07s WALL ( 3768 calls) g_psi : 0.95s CPU 0.96s WALL ( 2754 calls) cdiaghg : 98.32s CPU 97.80s WALL ( 3729 calls) cegterg:over : 45.86s CPU 45.24s WALL ( 2754 calls) cegterg:upda : 17.23s CPU 18.17s WALL ( 2754 calls) cegterg:last : 8.00s CPU 8.32s WALL ( 975 calls) Called by h_psi: h_psi:vloc : 312.12s CPU 314.24s WALL ( 3768 calls) h_psi:vnl : 80.99s CPU 82.27s WALL ( 3768 calls) add_vuspsi : 31.89s CPU 32.94s WALL ( 3768 calls) General routines calbec : 66.80s CPU 66.79s WALL ( 4743 calls) fft : 0.71s CPU 2.10s WALL ( 490 calls) fftw : 345.48s CPU 346.92s WALL ( 843096 calls) Parallel routines fft_scatter : 152.39s CPU 152.41s WALL ( 843586 calls) PWSCF : 13m13.48s CPU 13m59.10s WALL This run was terminated on: 21:27:32 13Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=