Program PWSCF v.5.1.1 starts on 7Dec2015 at 0: 4:23 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 2337 2337 344 Max 62 62 18 2340 2340 346 Sum 2957 2957 831 112209 112209 16565 bravais-lattice index = 14 lattice parameter (alat) = 10.2378 a.u. unit-cell volume = 797.3712 (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)= 10.237783 celldm(2)= 1.000000 celldm(3)= 0.860344 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.503979 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.503979 0.863716 0.000000 ) a(3) = ( 0.000000 0.000000 0.860344 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.583501 -0.000000 ) b(2) = ( 0.000000 1.157788 -0.000000 ) b(3) = ( 0.000000 0.000000 1.162326 ) 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 ) ( 0.4301719 ) 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 0.2324652), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4649304), wk = 0.0160000 k( 4) = ( 0.0000000 0.2315577 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2315577 0.2324652), wk = 0.0320000 k( 6) = ( 0.0000000 0.2315577 0.4649304), wk = 0.0320000 k( 7) = ( 0.0000000 0.4631154 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4631154 0.2324652), wk = 0.0320000 k( 9) = ( 0.0000000 0.4631154 0.4649304), wk = 0.0320000 k( 10) = ( 0.2000000 0.1167003 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1167003 0.2324652), wk = 0.0320000 k( 12) = ( 0.2000000 0.1167003 0.4649304), wk = 0.0320000 k( 13) = ( 0.2000000 0.3482580 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3482580 0.2324652), wk = 0.0320000 k( 15) = ( 0.2000000 0.3482580 0.4649304), wk = 0.0320000 k( 16) = ( 0.2000000 0.5798156 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5798156 0.2324652), wk = 0.0320000 k( 18) = ( 0.2000000 0.5798156 0.4649304), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3464151 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3464151 0.2324652), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3464151 0.4649304), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1148574 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1148574 0.2324652), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1148574 0.4649304), wk = 0.0320000 k( 25) = ( 0.4000000 0.2334006 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2334006 0.2324652), wk = 0.0320000 k( 27) = ( 0.4000000 0.2334006 0.4649304), wk = 0.0320000 k( 28) = ( 0.4000000 0.4649583 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4649583 0.2324652), wk = 0.0320000 k( 30) = ( 0.4000000 0.4649583 0.4649304), wk = 0.0320000 k( 31) = ( 0.4000000 0.6965159 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6965159 0.2324652), wk = 0.0320000 k( 33) = ( 0.4000000 0.6965159 0.4649304), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2297148 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2297148 0.2324652), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2297148 0.4649304), wk = 0.0320000 k( 37) = ( 0.4000000 0.0018429 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.0018429 0.2324652), wk = 0.0320000 k( 39) = ( 0.4000000 0.0018429 0.4649304), 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: 112209 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 592, 68) NL pseudopotentials 0.94 Mb ( 296, 208) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2338) G-vector shells 0.01 Mb ( 1200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.46 Mb ( 592, 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 62.0 secs per-process dynamical memory: 74.2 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 102.8 secs total energy = -277.71888951 Ry Harris-Foulkes estimate = -278.79403141 Ry estimated scf accuracy < 2.63812884 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-03, avg # of iterations = 1.2 total cpu time spent up to now is 125.9 secs total energy = -277.63655797 Ry Harris-Foulkes estimate = -277.91579994 Ry estimated scf accuracy < 0.51985978 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-04, avg # of iterations = 4.5 total cpu time spent up to now is 172.1 secs total energy = -278.04026593 Ry Harris-Foulkes estimate = -278.26907275 Ry estimated scf accuracy < 0.62762734 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 194.1 secs total energy = -277.96806276 Ry Harris-Foulkes estimate = -278.07057700 Ry estimated scf accuracy < 0.19121911 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 3.4 total cpu time spent up to now is 232.0 secs total energy = -278.10326252 Ry Harris-Foulkes estimate = -278.16362056 Ry estimated scf accuracy < 0.20381626 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 254.0 secs total energy = -278.05350163 Ry Harris-Foulkes estimate = -278.10853969 Ry estimated scf accuracy < 0.08403518 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 3.6 total cpu time spent up to now is 294.7 secs total energy = -278.08839069 Ry Harris-Foulkes estimate = -278.12452868 Ry estimated scf accuracy < 0.06960941 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 1.9 total cpu time spent up to now is 319.9 secs total energy = -278.09516878 Ry Harris-Foulkes estimate = -278.09585488 Ry estimated scf accuracy < 0.00532793 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.51E-06, avg # of iterations = 4.2 total cpu time spent up to now is 365.0 secs total energy = -278.10430800 Ry Harris-Foulkes estimate = -278.10530914 Ry estimated scf accuracy < 0.00250738 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.48E-06, avg # of iterations = 1.0 total cpu time spent up to now is 387.0 secs total energy = -278.10401404 Ry Harris-Foulkes estimate = -278.10443219 Ry estimated scf accuracy < 0.00062750 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 3.6 total cpu time spent up to now is 427.0 secs total energy = -278.10443596 Ry Harris-Foulkes estimate = -278.10482259 Ry estimated scf accuracy < 0.00085341 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 2.0 total cpu time spent up to now is 450.6 secs total energy = -278.10442448 Ry Harris-Foulkes estimate = -278.10449544 Ry estimated scf accuracy < 0.00014275 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 3.1 total cpu time spent up to now is 486.7 secs total energy = -278.10457246 Ry Harris-Foulkes estimate = -278.10458929 Ry estimated scf accuracy < 0.00008439 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 508.7 secs total energy = -278.10455409 Ry Harris-Foulkes estimate = -278.10457341 Ry estimated scf accuracy < 0.00005014 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.95E-08, avg # of iterations = 3.3 total cpu time spent up to now is 536.5 secs total energy = -278.10456338 Ry Harris-Foulkes estimate = -278.10456247 Ry estimated scf accuracy < 0.00000222 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 4.0 total cpu time spent up to now is 571.9 secs total energy = -278.10456499 Ry Harris-Foulkes estimate = -278.10456534 Ry estimated scf accuracy < 0.00000224 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 595.8 secs total energy = -278.10456387 Ry Harris-Foulkes estimate = -278.10456502 Ry estimated scf accuracy < 0.00000148 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 3.1 total cpu time spent up to now is 635.1 secs total energy = -278.10456520 Ry Harris-Foulkes estimate = -278.10456550 Ry estimated scf accuracy < 0.00000275 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 1.0 total cpu time spent up to now is 657.1 secs total energy = -278.10456468 Ry Harris-Foulkes estimate = -278.10456521 Ry estimated scf accuracy < 0.00000212 Ry iteration # 20 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 1.2 total cpu time spent up to now is 679.3 secs total energy = -278.10456469 Ry Harris-Foulkes estimate = -278.10456475 Ry estimated scf accuracy < 0.00000085 Ry iteration # 21 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 1.1 total cpu time spent up to now is 701.4 secs total energy = -278.10456484 Ry Harris-Foulkes estimate = -278.10456473 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 = 1.0 total cpu time spent up to now is 723.4 secs total energy = -278.10456459 Ry Harris-Foulkes estimate = -278.10456486 Ry estimated scf accuracy < 0.00000071 Ry iteration # 23 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 3.0 total cpu time spent up to now is 749.1 secs total energy = -278.10456467 Ry Harris-Foulkes estimate = -278.10456467 Ry estimated scf accuracy < 0.00000011 Ry iteration # 24 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-10, avg # of iterations = 3.8 total cpu time spent up to now is 783.0 secs total energy = -278.10456469 Ry Harris-Foulkes estimate = -278.10456470 Ry estimated scf accuracy < 0.00000005 Ry iteration # 25 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.60E-11, avg # of iterations = 1.0 total cpu time spent up to now is 805.0 secs total energy = -278.10456472 Ry Harris-Foulkes estimate = -278.10456470 Ry estimated scf accuracy < 0.00000003 Ry iteration # 26 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 3.6 total cpu time spent up to now is 840.7 secs total energy = -278.10456470 Ry Harris-Foulkes estimate = -278.10456473 Ry estimated scf accuracy < 0.00000013 Ry iteration # 27 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 3.5 total cpu time spent up to now is 871.4 secs total energy = -278.10456471 Ry Harris-Foulkes estimate = -278.10456471 Ry estimated scf accuracy < 0.00000006 Ry iteration # 28 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 1.0 total cpu time spent up to now is 894.1 secs total energy = -278.10456471 Ry Harris-Foulkes estimate = -278.10456471 Ry estimated scf accuracy < 0.00000007 Ry iteration # 29 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 1.0 total cpu time spent up to now is 916.9 secs total energy = -278.10456473 Ry Harris-Foulkes estimate = -278.10456471 Ry estimated scf accuracy < 0.00000007 Ry iteration # 30 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 1.7 total cpu time spent up to now is 940.0 secs total energy = -278.10456469 Ry Harris-Foulkes estimate = -278.10456473 Ry estimated scf accuracy < 0.00000012 Ry iteration # 31 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 966.1 secs total energy = -278.10456469 Ry Harris-Foulkes estimate = -278.10456470 Ry estimated scf accuracy < 0.00000004 Ry iteration # 32 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 995.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14053 PWs) bands (ev): -38.7256 -38.7256 -38.7010 -38.7010 -38.6989 -38.6989 -38.6961 -38.6961 -15.9774 -15.9774 -14.4557 -14.4557 -13.4390 -13.4390 -13.2039 -13.2039 -12.8037 -12.8037 -12.7667 -12.7667 -4.2390 -4.2390 -2.2527 -2.2527 -1.1775 -1.1775 -1.1046 -1.1046 -0.9349 -0.9349 0.4274 0.4274 0.6437 0.6437 0.7610 0.7610 0.9878 0.9878 1.4225 1.4225 1.9281 1.9281 2.1431 2.1431 2.1846 2.1846 2.5904 2.5904 2.6449 2.6449 2.8324 2.8324 3.0338 3.0338 3.1943 3.1943 8.8809 8.8809 12.3465 12.3465 12.4322 12.4322 13.2596 13.2596 13.3107 13.3107 13.4684 13.4684 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 ( 14105 PWs) bands (ev): -38.7228 -38.7228 -38.7008 -38.7008 -38.6991 -38.6991 -38.6989 -38.6989 -15.8583 -15.8583 -14.6408 -14.6408 -13.4037 -13.4037 -13.2205 -13.2205 -12.8019 -12.8019 -12.7720 -12.7720 -4.0366 -4.0366 -2.5462 -2.5462 -1.0593 -1.0593 -0.9887 -0.9887 -0.7605 -0.7605 0.3837 0.3837 0.5226 0.5226 0.5664 0.5664 1.1992 1.1992 1.5893 1.5893 1.7405 1.7405 2.0704 2.0704 2.2692 2.2692 2.5333 2.5333 2.5368 2.5368 2.6162 2.6162 3.2174 3.2174 3.2959 3.2959 9.3720 9.3720 12.3902 12.3902 12.7093 12.7093 13.0110 13.0110 13.2243 13.2243 13.3256 13.3256 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): -38.7154 -38.7154 -38.7063 -38.7063 -38.7003 -38.7003 -38.6996 -38.6996 -15.5273 -15.5273 -15.0692 -15.0692 -13.3341 -13.3341 -13.2672 -13.2672 -12.7955 -12.7955 -12.7841 -12.7841 -3.5885 -3.5885 -3.0778 -3.0778 -0.6561 -0.6561 -0.5531 -0.5531 -0.3809 -0.3809 -0.1618 -0.1618 0.1349 0.1349 0.3036 0.3036 1.3753 1.3753 1.5320 1.5320 1.8590 1.8590 1.8831 1.8831 2.3422 2.3422 2.4030 2.4030 2.4632 2.4632 2.5250 2.5250 3.4569 3.4569 3.4709 3.4709 10.4746 10.4746 11.6612 11.6612 12.7492 12.7492 12.8746 12.8746 13.0284 13.0284 13.2032 13.2032 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 0.2316-0.0000 ( 14083 PWs) bands (ev): -38.7239 -38.7239 -38.7056 -38.7056 -38.6966 -38.6966 -38.6956 -38.6956 -15.9634 -15.9634 -14.4586 -14.4583 -13.5174 -13.5171 -13.1394 -13.1391 -12.8155 -12.8152 -12.7668 -12.7667 -4.2209 -4.2207 -2.2422 -2.2421 -1.3145 -1.3131 -0.9978 -0.9965 -0.7569 -0.7553 0.3897 0.4030 0.6750 0.6797 0.8154 0.8242 1.0018 1.0071 1.5325 1.5371 1.8634 1.8701 1.9672 1.9708 2.1026 2.1043 2.4230 2.4286 2.7016 2.7067 2.8197 2.8302 2.9591 2.9685 3.2185 3.2316 9.3205 9.3210 12.3971 12.4045 12.5468 12.5517 12.8370 12.8378 13.0143 13.0167 13.6372 13.6407 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 0.2316 0.2325 ( 14078 PWs) bands (ev): -38.7212 -38.7212 -38.7047 -38.7047 -38.6986 -38.6986 -38.6971 -38.6971 -15.8452 -15.8452 -14.6412 -14.6410 -13.4696 -13.4695 -13.1703 -13.1700 -12.8136 -12.8134 -12.7737 -12.7737 -4.0230 -4.0229 -2.5250 -2.5249 -1.1511 -1.1499 -0.8961 -0.8945 -0.6024 -0.6013 0.3393 0.3411 0.4591 0.4693 0.7597 0.7693 1.1317 1.1333 1.5764 1.5816 1.7322 1.7358 1.9577 1.9652 2.1365 2.1429 2.4117 2.4182 2.6023 2.6045 2.7614 2.7665 3.0808 3.0885 3.3166 3.3250 9.7221 9.7223 12.2660 12.2740 12.4863 12.4885 12.7293 12.7334 12.9643 12.9655 13.2499 13.2527 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 0.2316 0.4649 ( 14080 PWs) bands (ev): -38.7141 -38.7141 -38.7055 -38.7055 -38.7023 -38.7023 -38.6995 -38.6995 -15.5170 -15.5170 -15.0639 -15.0638 -13.3660 -13.3659 -13.2543 -13.2542 -12.8053 -12.8052 -12.7898 -12.7897 -3.5737 -3.5736 -3.0518 -3.0518 -0.6803 -0.6786 -0.5462 -0.5431 -0.3203 -0.3194 -0.1049 -0.1004 0.1782 0.1824 0.3859 0.3909 1.3183 1.3203 1.5135 1.5191 1.6674 1.6734 1.8435 1.8469 2.3226 2.3268 2.4456 2.4492 2.5145 2.5199 2.6534 2.6551 3.3214 3.3247 3.4295 3.4313 10.6861 10.6871 11.7460 11.7468 12.1881 12.1919 12.5161 12.5175 12.7360 12.7401 12.8057 12.8079 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 0.4631-0.0000 ( 14083 PWs) bands (ev): -38.7191 -38.7191 -38.7123 -38.7123 -38.6958 -38.6958 -38.6945 -38.6945 -15.9401 -15.9401 -14.4642 -14.4640 -13.6060 -13.6059 -13.0731 -13.0729 -12.8308 -12.8307 -12.7695 -12.7694 -4.1899 -4.1898 -2.2318 -2.2317 -1.4171 -1.4164 -0.7522 -0.7498 -0.6488 -0.6463 0.5029 0.5061 0.6805 0.6826 0.9063 0.9091 1.0582 1.0627 1.4026 1.4036 1.6770 1.6788 1.7831 1.7875 2.1236 2.1245 2.2553 2.2577 2.6580 2.6661 2.8031 2.8133 2.9716 2.9791 3.2597 3.2684 10.3020 10.3032 11.7021 11.7050 12.3163 12.3214 12.4098 12.4154 13.2228 13.2261 13.7046 13.7065 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 0.4631 0.2325 ( 14069 PWs) bands (ev): -38.7168 -38.7168 -38.7106 -38.7106 -38.6978 -38.6978 -38.6964 -38.6964 -15.8234 -15.8234 -14.6423 -14.6422 -13.5452 -13.5452 -13.1192 -13.1190 -12.8304 -12.8302 -12.7784 -12.7783 -3.9999 -3.9998 -2.4878 -2.4877 -1.2174 -1.2167 -0.6739 -0.6722 -0.5221 -0.5208 0.3399 0.3428 0.5408 0.5443 0.9196 0.9203 1.0631 1.0655 1.3890 1.3938 1.6185 1.6256 1.7018 1.7104 2.2037 2.2082 2.3814 2.3833 2.6911 2.6983 2.8414 2.8495 2.9973 3.0032 3.2533 3.2603 10.4962 10.4966 11.5992 11.6005 12.0583 12.0615 12.2962 12.2987 12.9507 12.9534 13.4496 13.4529 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 0.4631 0.4649 ( 14056 PWs) bands (ev): -38.7108 -38.7108 -38.7063 -38.7063 -38.7034 -38.7034 -38.7008 -38.7008 -15.4999 -15.4999 -15.0552 -15.0552 -13.4059 -13.4058 -13.2452 -13.2451 -12.8205 -12.8204 -12.7996 -12.7995 -3.5468 -3.5468 -3.0044 -3.0043 -0.7198 -0.7191 -0.4373 -0.4327 -0.3571 -0.3532 0.0340 0.0388 0.2832 0.2857 0.4884 0.4923 1.1622 1.1643 1.3575 1.3616 1.6132 1.6171 1.6893 1.6929 2.4650 2.4666 2.5360 2.5397 2.6705 2.6742 2.8364 2.8382 3.0689 3.0717 3.2258 3.2270 11.1030 11.1041 11.5526 11.5536 11.8162 11.8171 12.0451 12.0464 12.3884 12.3931 12.4726 12.4762 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 0.1167-0.0000 ( 14083 PWs) bands (ev): -38.7239 -38.7239 -38.7056 -38.7056 -38.6966 -38.6966 -38.6956 -38.6956 -15.9634 -15.9634 -14.4586 -14.4583 -13.5174 -13.5171 -13.1394 -13.1391 -12.8155 -12.8152 -12.7668 -12.7667 -4.2209 -4.2207 -2.2422 -2.2421 -1.3145 -1.3131 -0.9978 -0.9965 -0.7569 -0.7553 0.3897 0.4030 0.6750 0.6797 0.8154 0.8242 1.0018 1.0071 1.5325 1.5371 1.8634 1.8701 1.9672 1.9708 2.1026 2.1043 2.4230 2.4286 2.7016 2.7067 2.8197 2.8303 2.9591 2.9685 3.2185 3.2316 9.3205 9.3210 12.3971 12.4045 12.5468 12.5517 12.8370 12.8378 13.0143 13.0167 13.6372 13.6407 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 0.1167 0.2325 ( 14078 PWs) bands (ev): -38.7212 -38.7212 -38.7047 -38.7047 -38.6986 -38.6986 -38.6971 -38.6971 -15.8452 -15.8452 -14.6412 -14.6410 -13.4696 -13.4695 -13.1703 -13.1700 -12.8136 -12.8134 -12.7737 -12.7737 -4.0230 -4.0229 -2.5250 -2.5249 -1.1511 -1.1499 -0.8961 -0.8945 -0.6024 -0.6013 0.3393 0.3411 0.4591 0.4693 0.7597 0.7693 1.1317 1.1333 1.5764 1.5816 1.7322 1.7358 1.9577 1.9652 2.1365 2.1429 2.4117 2.4182 2.6023 2.6045 2.7614 2.7665 3.0808 3.0885 3.3166 3.3250 9.7221 9.7223 12.2660 12.2740 12.4863 12.4885 12.7293 12.7334 12.9643 12.9655 13.2499 13.2527 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 0.1167 0.4649 ( 14080 PWs) bands (ev): -38.7141 -38.7141 -38.7055 -38.7055 -38.7023 -38.7023 -38.6995 -38.6995 -15.5170 -15.5170 -15.0639 -15.0638 -13.3660 -13.3659 -13.2543 -13.2542 -12.8053 -12.8052 -12.7898 -12.7897 -3.5737 -3.5736 -3.0518 -3.0518 -0.6803 -0.6786 -0.5462 -0.5431 -0.3203 -0.3194 -0.1049 -0.1004 0.1782 0.1824 0.3859 0.3909 1.3183 1.3203 1.5135 1.5191 1.6674 1.6734 1.8435 1.8469 2.3226 2.3268 2.4456 2.4492 2.5145 2.5199 2.6534 2.6551 3.3214 3.3247 3.4295 3.4313 10.6861 10.6871 11.7460 11.7468 12.1881 12.1919 12.5161 12.5175 12.7360 12.7401 12.8057 12.8079 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 0.3483-0.0000 ( 14061 PWs) bands (ev): -38.7196 -38.7196 -38.7117 -38.7117 -38.6958 -38.6958 -38.6945 -38.6945 -15.9428 -15.9428 -14.4639 -14.4636 -13.6014 -13.6012 -13.0686 -13.0685 -12.8516 -12.8516 -12.7511 -12.7511 -4.1900 -4.1899 -2.2254 -2.2253 -1.3920 -1.3907 -0.8655 -0.8653 -0.6728 -0.6727 0.5497 0.5605 0.5925 0.5955 0.9785 0.9798 1.0547 1.0640 1.4739 1.4837 1.7392 1.7484 1.7821 1.7852 2.0314 2.0372 2.2720 2.2811 2.6783 2.6860 2.7279 2.7351 3.0154 3.0217 3.3060 3.3154 10.0491 10.0499 11.8701 11.8731 12.5166 12.5210 12.5817 12.5871 13.0634 13.0648 13.2691 13.2695 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 0.3483 0.2325 ( 14075 PWs) bands (ev): -38.7174 -38.7174 -38.7100 -38.7100 -38.6981 -38.6981 -38.6961 -38.6961 -15.8260 -15.8260 -14.6425 -14.6424 -13.5416 -13.5415 -13.1179 -13.1178 -12.8438 -12.8438 -12.7625 -12.7625 -3.9984 -3.9984 -2.4860 -2.4860 -1.1824 -1.1815 -0.8026 -0.8025 -0.5172 -0.5168 0.2858 0.2872 0.4984 0.5051 1.0021 1.0097 1.1494 1.1499 1.3754 1.3871 1.6581 1.6663 1.7414 1.7437 2.1687 2.1737 2.3372 2.3432 2.7215 2.7253 2.7495 2.7556 3.0267 3.0310 3.3295 3.3358 10.2902 10.2907 11.6034 11.6052 12.4213 12.4251 12.4616 12.4624 12.9504 12.9511 13.1712 13.1767 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 0.3483 0.4649 ( 14082 PWs) bands (ev): -38.7114 -38.7114 -38.7057 -38.7057 -38.7040 -38.7040 -38.7004 -38.7004 -15.5021 -15.5021 -15.0565 -15.0564 -13.4047 -13.4046 -13.2459 -13.2459 -12.8215 -12.8215 -12.7905 -12.7905 -3.5450 -3.5449 -3.0043 -3.0043 -0.6040 -0.6033 -0.5854 -0.5853 -0.2316 -0.2303 -0.1964 -0.1956 0.2152 0.2182 0.4889 0.4946 1.3900 1.3901 1.4535 1.4604 1.6065 1.6101 1.6206 1.6230 2.4276 2.4306 2.5216 2.5252 2.6579 2.6589 2.6876 2.6880 3.1525 3.1551 3.3242 3.3251 10.9599 10.9619 11.4283 11.4294 12.0678 12.0686 12.2806 12.2863 12.3978 12.3996 12.6529 12.6535 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 0.5798-0.0000 ( 14093 PWs) bands (ev): -38.7179 -38.7179 -38.7134 -38.7134 -38.6962 -38.6962 -38.6942 -38.6942 -15.9357 -15.9357 -14.4646 -14.4645 -13.6111 -13.6111 -13.0587 -13.0583 -12.8906 -12.8901 -12.7298 -12.7296 -4.1884 -4.1883 -2.2427 -2.2424 -1.3853 -1.3850 -0.6870 -0.6848 -0.6008 -0.5982 0.5601 0.5630 0.6842 0.6845 0.7758 0.7760 1.0510 1.0569 1.3824 1.3887 1.5957 1.5994 1.8491 1.8525 2.1420 2.1471 2.2736 2.2809 2.5553 2.5609 2.7173 2.7196 3.0350 3.0381 3.3173 3.3203 10.6017 10.6036 11.4360 11.4384 12.2362 12.2414 12.5089 12.5132 13.2062 13.2099 13.4457 13.4470 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 0.5798 0.2325 ( 14062 PWs) bands (ev): -38.7156 -38.7156 -38.7117 -38.7117 -38.6979 -38.6979 -38.6963 -38.6963 -15.8193 -15.8193 -14.6419 -14.6419 -13.5495 -13.5495 -13.1085 -13.1082 -12.8792 -12.8789 -12.7479 -12.7478 -4.0004 -4.0003 -2.4899 -2.4898 -1.1640 -1.1636 -0.6168 -0.6158 -0.4837 -0.4824 0.3313 0.3327 0.4751 0.4772 0.9172 0.9204 1.0363 1.0392 1.4074 1.4139 1.5788 1.5875 1.6718 1.6820 2.2784 2.2812 2.3746 2.3802 2.6567 2.6603 2.7473 2.7503 3.0833 3.0872 3.2468 3.2505 10.6145 10.6172 11.3884 11.3917 12.0867 12.0883 12.2913 12.2926 12.9788 12.9805 13.1225 13.1251 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 0.5798 0.4649 ( 14075 PWs) bands (ev): -38.7097 -38.7097 -38.7073 -38.7073 -38.7026 -38.7026 -38.7017 -38.7017 -15.4966 -15.4966 -15.0532 -15.0532 -13.4073 -13.4073 -13.2413 -13.2413 -12.8434 -12.8433 -12.7928 -12.7928 -3.5464 -3.5464 -3.0005 -3.0004 -0.6244 -0.6232 -0.3886 -0.3860 -0.3265 -0.3236 -0.0342 -0.0299 0.1960 0.1972 0.5399 0.5421 1.1612 1.1628 1.3767 1.3802 1.5652 1.5702 1.6407 1.6443 2.5001 2.5020 2.6044 2.6067 2.7380 2.7390 2.8512 2.8526 3.0523 3.0562 3.0898 3.0932 10.9263 10.9291 11.3006 11.3034 11.9243 11.9261 12.1073 12.1088 12.2545 12.2574 12.4806 12.4821 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 ( 14063 PWs) bands (ev): -38.7228 -38.7228 -38.7067 -38.7067 -38.6976 -38.6976 -38.6946 -38.6946 -15.9523 -15.9523 -14.4594 -14.4592 -13.5381 -13.5379 -13.1199 -13.1191 -12.8860 -12.8851 -12.7235 -12.7234 -4.2184 -4.2181 -2.2702 -2.2701 -1.3064 -1.3055 -0.8518 -0.8489 -0.5001 -0.4962 0.4100 0.4132 0.6031 0.6113 0.6886 0.6969 1.0964 1.0983 1.4874 1.4905 1.7626 1.7717 1.8010 1.8113 2.2206 2.2232 2.3778 2.3813 2.5834 2.5907 2.7581 2.7645 2.9771 2.9910 3.2125 3.2261 9.8817 9.8829 12.2044 12.2058 12.3795 12.3861 12.6588 12.6612 12.9937 12.9960 13.6082 13.6102 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 ( 14077 PWs) bands (ev): -38.7201 -38.7201 -38.7058 -38.7058 -38.6986 -38.6986 -38.6971 -38.6971 -15.8346 -15.8346 -14.6400 -14.6399 -13.4862 -13.4861 -13.1524 -13.1518 -12.8767 -12.8761 -12.7430 -12.7429 -4.0265 -4.0263 -2.5362 -2.5362 -1.1183 -1.1175 -0.7281 -0.7255 -0.4005 -0.3980 0.3244 0.3275 0.4706 0.4743 0.7366 0.7406 1.0277 1.0295 1.3912 1.3989 1.7637 1.7719 1.8287 1.8341 2.2084 2.2125 2.4115 2.4134 2.6193 2.6282 2.7926 2.7995 3.0085 3.0185 3.2419 3.2516 10.1414 10.1422 11.8935 11.8952 12.2626 12.2681 12.5146 12.5175 12.7178 12.7218 13.3165 13.3196 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 ( 14079 PWs) bands (ev): -38.7131 -38.7131 -38.7047 -38.7047 -38.7032 -38.7032 -38.7004 -38.7004 -15.5082 -15.5082 -15.0586 -15.0585 -13.3715 -13.3715 -13.2457 -13.2455 -12.8430 -12.8427 -12.7908 -12.7908 -3.5787 -3.5786 -3.0512 -3.0512 -0.6256 -0.6236 -0.4412 -0.4364 -0.2625 -0.2583 0.0370 0.0436 0.2843 0.2878 0.4802 0.4846 1.0236 1.0263 1.2069 1.2118 1.7071 1.7131 1.8300 1.8333 2.3549 2.3577 2.4845 2.4901 2.6607 2.6666 2.7738 2.7764 3.1531 3.1563 3.2804 3.2823 10.8411 10.8418 11.5160 11.5167 12.0259 12.0294 12.1349 12.1383 12.3394 12.3462 12.5448 12.5489 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 ( 14093 PWs) bands (ev): -38.7250 -38.7250 -38.7017 -38.7017 -38.6997 -38.6997 -38.6953 -38.6953 -15.9691 -15.9690 -14.4562 -14.4561 -13.4624 -13.4622 -13.1860 -13.1852 -12.8506 -12.8498 -12.7367 -12.7366 -4.2374 -4.2372 -2.2751 -2.2750 -1.1936 -1.1927 -1.0868 -1.0842 -0.6275 -0.6244 0.4427 0.4470 0.4608 0.4654 0.7570 0.7635 1.0633 1.0680 1.5961 1.5996 1.6634 1.6707 2.0757 2.0776 2.2361 2.2408 2.4709 2.4713 2.6528 2.6561 2.7991 2.8061 3.0444 3.0475 3.0997 3.1046 9.2669 9.2674 12.4856 12.4900 12.5270 12.5283 12.8428 12.8436 13.0718 13.0725 13.6835 13.6864 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 ( 14087 PWs) bands (ev): -38.7222 -38.7222 -38.7014 -38.7014 -38.7001 -38.7001 -38.6979 -38.6979 -15.8504 -15.8504 -14.6399 -14.6398 -13.4224 -13.4222 -13.2045 -13.2039 -12.8444 -12.8438 -12.7511 -12.7511 -4.0397 -4.0395 -2.5585 -2.5584 -1.0514 -1.0504 -0.9396 -0.9377 -0.5060 -0.5042 0.2919 0.2948 0.5750 0.5776 0.5961 0.5980 1.0805 1.0823 1.5381 1.5459 1.7702 1.7704 2.0544 2.0589 2.1126 2.1138 2.4238 2.4245 2.6358 2.6363 2.7198 2.7231 3.1499 3.1513 3.2140 3.2164 9.6793 9.6793 12.2356 12.2362 12.6267 12.6301 12.6963 12.6972 12.9883 12.9896 13.3388 13.3418 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 ( 14093 PWs) bands (ev): -38.7148 -38.7148 -38.7058 -38.7058 -38.7008 -38.7008 -38.7001 -38.7001 -15.5207 -15.5207 -15.0652 -15.0652 -13.3404 -13.3404 -13.2596 -13.2593 -12.8223 -12.8220 -12.7860 -12.7859 -3.5943 -3.5941 -3.0811 -3.0811 -0.6181 -0.6162 -0.5482 -0.5452 -0.1960 -0.1957 -0.1289 -0.1258 0.2646 0.2647 0.3394 0.3433 1.1746 1.1755 1.3226 1.3268 1.8592 1.8623 1.9155 1.9186 2.2157 2.2179 2.3765 2.3794 2.5831 2.5837 2.6764 2.6780 3.3555 3.3556 3.3827 3.3832 10.6541 10.6550 11.6572 11.6584 12.2907 12.2920 12.3727 12.3732 12.7601 12.7641 12.7820 12.7847 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 0.2334-0.0000 ( 14083 PWs) bands (ev): -38.7191 -38.7191 -38.7123 -38.7123 -38.6958 -38.6958 -38.6945 -38.6945 -15.9401 -15.9401 -14.4642 -14.4640 -13.6060 -13.6059 -13.0731 -13.0729 -12.8308 -12.8307 -12.7695 -12.7694 -4.1899 -4.1898 -2.2318 -2.2317 -1.4171 -1.4164 -0.7522 -0.7498 -0.6488 -0.6463 0.5029 0.5061 0.6805 0.6826 0.9063 0.9091 1.0582 1.0627 1.4026 1.4036 1.6770 1.6788 1.7831 1.7875 2.1236 2.1245 2.2553 2.2577 2.6580 2.6661 2.8031 2.8133 2.9716 2.9791 3.2597 3.2684 10.3020 10.3032 11.7021 11.7050 12.3163 12.3214 12.4098 12.4154 13.2228 13.2261 13.7046 13.7065 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 0.2334 0.2325 ( 14069 PWs) bands (ev): -38.7168 -38.7168 -38.7106 -38.7106 -38.6978 -38.6978 -38.6963 -38.6963 -15.8234 -15.8234 -14.6423 -14.6422 -13.5452 -13.5452 -13.1192 -13.1190 -12.8304 -12.8302 -12.7784 -12.7783 -3.9999 -3.9998 -2.4878 -2.4877 -1.2174 -1.2167 -0.6739 -0.6722 -0.5221 -0.5208 0.3399 0.3428 0.5408 0.5443 0.9196 0.9203 1.0631 1.0655 1.3890 1.3938 1.6185 1.6256 1.7018 1.7104 2.2037 2.2082 2.3814 2.3833 2.6911 2.6983 2.8414 2.8495 2.9973 3.0032 3.2533 3.2603 10.4962 10.4966 11.5992 11.6005 12.0583 12.0615 12.2962 12.2987 12.9507 12.9534 13.4496 13.4529 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 0.2334 0.4649 ( 14056 PWs) bands (ev): -38.7108 -38.7108 -38.7063 -38.7063 -38.7034 -38.7034 -38.7008 -38.7008 -15.4999 -15.4999 -15.0552 -15.0552 -13.4059 -13.4058 -13.2452 -13.2451 -12.8205 -12.8204 -12.7996 -12.7995 -3.5468 -3.5468 -3.0044 -3.0043 -0.7198 -0.7191 -0.4373 -0.4327 -0.3571 -0.3532 0.0340 0.0388 0.2832 0.2857 0.4884 0.4923 1.1622 1.1643 1.3575 1.3616 1.6132 1.6171 1.6893 1.6929 2.4650 2.4666 2.5360 2.5397 2.6705 2.6742 2.8364 2.8382 3.0689 3.0717 3.2258 3.2270 11.1030 11.1041 11.5526 11.5536 11.8162 11.8171 12.0451 12.0464 12.3884 12.3931 12.4726 12.4762 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 0.4650-0.0000 ( 14093 PWs) bands (ev): -38.7179 -38.7179 -38.7134 -38.7134 -38.6962 -38.6962 -38.6942 -38.6942 -15.9357 -15.9357 -14.4646 -14.4645 -13.6111 -13.6111 -13.0587 -13.0583 -12.8906 -12.8901 -12.7298 -12.7296 -4.1884 -4.1883 -2.2427 -2.2424 -1.3853 -1.3850 -0.6870 -0.6848 -0.6008 -0.5982 0.5601 0.5630 0.6842 0.6845 0.7758 0.7760 1.0510 1.0569 1.3824 1.3887 1.5957 1.5994 1.8491 1.8525 2.1420 2.1471 2.2736 2.2809 2.5553 2.5609 2.7173 2.7196 3.0350 3.0381 3.3173 3.3203 10.6017 10.6036 11.4360 11.4384 12.2362 12.2414 12.5089 12.5132 13.2062 13.2099 13.4457 13.4470 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 0.4650 0.2325 ( 14062 PWs) bands (ev): -38.7156 -38.7156 -38.7117 -38.7117 -38.6979 -38.6979 -38.6963 -38.6963 -15.8193 -15.8193 -14.6419 -14.6419 -13.5495 -13.5495 -13.1085 -13.1082 -12.8792 -12.8789 -12.7479 -12.7478 -4.0004 -4.0003 -2.4899 -2.4898 -1.1640 -1.1636 -0.6168 -0.6158 -0.4837 -0.4824 0.3313 0.3327 0.4751 0.4772 0.9172 0.9204 1.0363 1.0392 1.4074 1.4139 1.5788 1.5875 1.6718 1.6820 2.2784 2.2812 2.3746 2.3802 2.6567 2.6603 2.7473 2.7503 3.0833 3.0872 3.2468 3.2505 10.6145 10.6172 11.3884 11.3917 12.0867 12.0883 12.2913 12.2926 12.9788 12.9805 13.1225 13.1251 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 0.4650 0.4649 ( 14075 PWs) bands (ev): -38.7097 -38.7097 -38.7073 -38.7073 -38.7026 -38.7026 -38.7017 -38.7017 -15.4966 -15.4966 -15.0532 -15.0532 -13.4073 -13.4073 -13.2413 -13.2413 -12.8434 -12.8433 -12.7928 -12.7928 -3.5464 -3.5464 -3.0005 -3.0004 -0.6244 -0.6232 -0.3886 -0.3860 -0.3265 -0.3236 -0.0342 -0.0299 0.1960 0.1972 0.5399 0.5421 1.1612 1.1628 1.3767 1.3802 1.5652 1.5702 1.6407 1.6443 2.5001 2.5020 2.6044 2.6067 2.7380 2.7390 2.8512 2.8526 3.0523 3.0562 3.0898 3.0932 10.9263 10.9291 11.3006 11.3034 11.9243 11.9261 12.1073 12.1088 12.2545 12.2574 12.4806 12.4821 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 0.6965-0.0000 ( 14082 PWs) bands (ev): -38.7220 -38.7220 -38.7073 -38.7073 -38.6981 -38.6981 -38.6942 -38.6942 -15.9453 -15.9453 -14.4600 -14.4599 -13.5498 -13.5496 -13.0881 -13.0881 -12.9510 -12.9510 -12.6950 -12.6950 -4.2160 -4.2158 -2.2876 -2.2874 -1.2773 -1.2773 -0.6345 -0.6344 -0.5129 -0.5112 0.4089 0.4121 0.5908 0.5938 0.8401 0.8463 0.8608 0.8632 1.4381 1.4408 1.6894 1.6914 1.9074 1.9094 2.2895 2.2897 2.3348 2.3522 2.3725 2.3884 2.6927 2.6951 3.0263 3.0365 3.2788 3.2897 10.2642 10.2657 12.0038 12.0078 12.1628 12.1638 12.5748 12.5804 13.2061 13.2172 13.4310 13.4327 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 0.6965 0.2325 ( 14053 PWs) bands (ev): -38.7194 -38.7194 -38.7064 -38.7064 -38.6989 -38.6989 -38.6968 -38.6968 -15.8280 -15.8280 -14.6393 -14.6392 -13.4958 -13.4958 -13.1295 -13.1294 -12.9292 -12.9292 -12.7222 -12.7222 -4.0276 -4.0275 -2.5422 -2.5422 -1.0581 -1.0579 -0.4878 -0.4875 -0.4527 -0.4512 0.3114 0.3133 0.3950 0.3956 0.8514 0.8539 0.8633 0.8648 1.3795 1.3814 1.6868 1.6900 1.8416 1.8464 2.3499 2.3608 2.4352 2.4373 2.4575 2.4667 2.6901 2.6948 3.0658 3.0742 3.2566 3.2659 10.3668 10.3687 11.6714 11.6736 12.1287 12.1296 12.4330 12.4367 12.6716 12.6791 13.1635 13.1643 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 0.6965 0.4649 ( 14080 PWs) bands (ev): -38.7124 -38.7124 -38.7041 -38.7041 -38.7038 -38.7038 -38.7012 -38.7012 -15.5028 -15.5028 -15.0553 -15.0552 -13.3748 -13.3748 -13.2379 -13.2378 -12.8695 -12.8695 -12.7906 -12.7906 -3.5798 -3.5798 -3.0485 -3.0484 -0.4991 -0.4982 -0.2898 -0.2890 -0.2634 -0.2625 0.0334 0.0334 0.1464 0.1466 0.5356 0.5356 0.9791 0.9794 1.1985 1.1994 1.6259 1.6306 1.7784 1.7786 2.4494 2.4503 2.5748 2.5788 2.6648 2.6684 2.8155 2.8180 3.0239 3.0261 3.2169 3.2179 10.7926 10.7952 11.2848 11.2860 11.9309 11.9319 12.0650 12.0699 12.2063 12.2070 12.6010 12.6012 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 = 0.4000-0.2297-0.0000 ( 14074 PWs) bands (ev): -38.7238 -38.7238 -38.7028 -38.7028 -38.7006 -38.7006 -38.6945 -38.6945 -15.9554 -15.9554 -14.4571 -14.4570 -13.4959 -13.4958 -13.1368 -13.1360 -12.9455 -12.9446 -12.6921 -12.6920 -4.2335 -4.2334 -2.3105 -2.3104 -1.2108 -1.2102 -0.7933 -0.7903 -0.3871 -0.3829 0.2700 0.2723 0.6269 0.6285 0.6372 0.6395 1.1652 1.1700 1.3034 1.3049 1.8505 1.8538 1.8661 1.8677 2.3122 2.3144 2.3596 2.3602 2.4387 2.4421 2.6790 2.6814 3.0929 3.0948 3.1567 3.1585 9.9654 9.9661 12.2602 12.2628 12.5129 12.5177 12.5250 12.5270 12.8674 12.8708 13.5427 13.5442 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 = 0.4000-0.2297 0.2325 ( 14049 PWs) bands (ev): -38.7210 -38.7210 -38.7025 -38.7025 -38.7008 -38.7008 -38.6972 -38.6972 -15.8374 -15.8374 -14.6383 -14.6383 -13.4497 -13.4496 -13.1645 -13.1640 -12.9263 -12.9257 -12.7199 -12.7199 -4.0432 -4.0431 -2.5748 -2.5748 -1.0189 -1.0182 -0.6479 -0.6453 -0.2890 -0.2859 0.2087 0.2112 0.4533 0.4563 0.6957 0.6996 1.0928 1.0990 1.1926 1.1928 1.8472 1.8488 1.9711 1.9718 2.2077 2.2083 2.3729 2.3747 2.5732 2.5755 2.6333 2.6350 3.1153 3.1168 3.2134 3.2146 10.2082 10.2084 11.8935 11.8940 12.2068 12.2078 12.3920 12.3928 12.8064 12.8087 13.2834 13.2840 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 = 0.4000-0.2297 0.4649 ( 14060 PWs) bands (ev): -38.7137 -38.7137 -38.7047 -38.7047 -38.7019 -38.7019 -38.7011 -38.7011 -15.5099 -15.5099 -15.0586 -15.0586 -13.3500 -13.3500 -13.2434 -13.2432 -12.8690 -12.8688 -12.7896 -12.7896 -3.6003 -3.6003 -3.0821 -3.0821 -0.4920 -0.4905 -0.4046 -0.4027 -0.0878 -0.0865 -0.0116 -0.0109 0.2828 0.2841 0.4961 0.5001 0.9656 0.9699 0.9992 1.0002 1.7436 1.7457 1.8859 1.8878 2.3219 2.3239 2.4761 2.4778 2.6635 2.6649 2.7025 2.7030 3.1613 3.1614 3.2882 3.2885 10.8842 10.8850 11.4039 11.4043 11.8462 11.8473 12.0769 12.0770 12.3498 12.3513 12.6813 12.6832 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 0.0018-0.0000 ( 14063 PWs) bands (ev): -38.7228 -38.7228 -38.7067 -38.7067 -38.6976 -38.6976 -38.6946 -38.6946 -15.9523 -15.9523 -14.4594 -14.4592 -13.5381 -13.5379 -13.1199 -13.1191 -12.8860 -12.8851 -12.7235 -12.7234 -4.2184 -4.2181 -2.2702 -2.2701 -1.3064 -1.3055 -0.8518 -0.8489 -0.5001 -0.4962 0.4100 0.4132 0.6031 0.6113 0.6886 0.6969 1.0964 1.0983 1.4874 1.4905 1.7626 1.7717 1.8010 1.8113 2.2206 2.2232 2.3778 2.3813 2.5834 2.5907 2.7581 2.7645 2.9771 2.9910 3.2125 3.2261 9.8817 9.8829 12.2044 12.2058 12.3795 12.3861 12.6588 12.6612 12.9937 12.9960 13.6082 13.6102 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 0.0018 0.2325 ( 14077 PWs) bands (ev): -38.7201 -38.7201 -38.7058 -38.7058 -38.6986 -38.6986 -38.6971 -38.6971 -15.8346 -15.8346 -14.6400 -14.6399 -13.4862 -13.4861 -13.1524 -13.1518 -12.8767 -12.8761 -12.7430 -12.7429 -4.0265 -4.0263 -2.5362 -2.5362 -1.1183 -1.1175 -0.7281 -0.7255 -0.4005 -0.3980 0.3244 0.3275 0.4706 0.4743 0.7366 0.7406 1.0277 1.0295 1.3912 1.3989 1.7637 1.7719 1.8287 1.8341 2.2084 2.2125 2.4115 2.4134 2.6193 2.6282 2.7926 2.7995 3.0085 3.0185 3.2419 3.2516 10.1414 10.1422 11.8935 11.8952 12.2626 12.2681 12.5146 12.5175 12.7178 12.7218 13.3165 13.3196 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 0.0018 0.4649 ( 14079 PWs) bands (ev): -38.7131 -38.7131 -38.7047 -38.7047 -38.7032 -38.7032 -38.7004 -38.7004 -15.5082 -15.5082 -15.0586 -15.0585 -13.3715 -13.3715 -13.2457 -13.2455 -12.8430 -12.8427 -12.7908 -12.7908 -3.5787 -3.5786 -3.0512 -3.0512 -0.6256 -0.6236 -0.4412 -0.4364 -0.2625 -0.2583 0.0370 0.0436 0.2843 0.2878 0.4802 0.4846 1.0236 1.0263 1.2069 1.2118 1.7071 1.7131 1.8300 1.8333 2.3549 2.3577 2.4845 2.4901 2.6607 2.6666 2.7738 2.7765 3.1531 3.1563 3.2804 3.2823 10.8411 10.8418 11.5160 11.5167 12.0259 12.0294 12.1349 12.1383 12.3394 12.3462 12.5448 12.5489 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 7.1729 ev ! total energy = -278.10456469 Ry Harris-Foulkes estimate = -278.10456469 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.48801467 Ry hartree contribution = 78.27590537 Ry xc contribution = -73.07815930 Ry ewald contribution = -176.81429609 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 32 iterations Writing output data file Li2SiO3.save init_run : 22.78s CPU 33.39s WALL ( 1 calls) electrons : 916.67s CPU 933.17s WALL ( 1 calls) Called by init_run: wfcinit : 12.15s CPU 13.17s WALL ( 1 calls) potinit : 0.43s CPU 1.69s WALL ( 1 calls) Called by electrons: c_bands : 784.86s CPU 797.90s WALL ( 32 calls) sum_band : 120.75s CPU 122.28s WALL ( 32 calls) v_of_rho : 0.66s CPU 1.43s WALL ( 33 calls) v_h : 0.04s CPU 0.04s WALL ( 33 calls) v_xc : 0.62s CPU 1.16s WALL ( 33 calls) newd : 9.72s CPU 9.81s WALL ( 33 calls) mix_rho : 0.95s CPU 2.02s WALL ( 32 calls) Called by c_bands: init_us_2 : 2.35s CPU 2.93s WALL ( 2535 calls) cegterg : 749.99s CPU 762.64s WALL ( 1248 calls) Called by sum_band: sum_band:bec : 6.21s CPU 6.50s WALL ( 1248 calls) addusdens : 3.97s CPU 4.07s WALL ( 32 calls) Called by *egterg: h_psi : 486.28s CPU 491.15s WALL ( 4289 calls) s_psi : 44.97s CPU 45.11s WALL ( 4289 calls) g_psi : 1.09s CPU 1.10s WALL ( 3002 calls) cdiaghg : 103.58s CPU 103.50s WALL ( 4250 calls) cegterg:over : 53.12s CPU 52.48s WALL ( 3002 calls) cegterg:upda : 18.95s CPU 20.23s WALL ( 3002 calls) cegterg:last : 9.76s CPU 10.17s WALL ( 1248 calls) Called by h_psi: h_psi:vloc : 386.02s CPU 389.24s WALL ( 4289 calls) h_psi:vnl : 98.52s CPU 99.84s WALL ( 4289 calls) add_vuspsi : 39.10s CPU 40.30s WALL ( 4289 calls) General routines calbec : 82.47s CPU 82.43s WALL ( 5537 calls) fft : 1.59s CPU 2.79s WALL ( 623 calls) fftw : 425.48s CPU 429.47s WALL ( 1030732 calls) Parallel routines fft_scatter : 191.48s CPU 191.87s WALL ( 1031355 calls) PWSCF : 15m55.69s CPU 17m10.79s WALL This run was terminated on: 0:21:32 7Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=