Program PWSCF v.5.1.1 starts on 28Nov2015 at 20: 2:39 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 46 27 7 1630 719 111 Max 47 28 8 1635 728 116 Sum 2243 1303 379 78355 34697 5471 bravais-lattice index = 14 lattice parameter (alat) = 9.8486 a.u. unit-cell volume = 795.3163 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.848649 celldm(2)= 1.000000 celldm(3)= 0.929124 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.443938 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.443938 0.896058 0.000000 ) a(3) = ( 0.000000 0.000000 0.929124 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.495434 -0.000000 ) b(2) = ( 0.000000 1.116000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.076282 ) 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 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 PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) N 5.00 14.00670 N( 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 ) ( -0.4645622 ) 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 0.2152564), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4305129), wk = 0.0160000 k( 4) = ( 0.0000000 0.2231999 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2231999 0.2152564), wk = 0.0320000 k( 6) = ( 0.0000000 0.2231999 0.4305129), wk = 0.0320000 k( 7) = ( 0.0000000 0.4463998 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4463998 0.2152564), wk = 0.0320000 k( 9) = ( 0.0000000 0.4463998 0.4305129), wk = 0.0320000 k( 10) = ( 0.2000000 0.0990868 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0990868 0.2152564), wk = 0.0320000 k( 12) = ( 0.2000000 0.0990868 0.4305129), wk = 0.0320000 k( 13) = ( 0.2000000 0.3222867 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3222867 0.2152564), wk = 0.0320000 k( 15) = ( 0.2000000 0.3222867 0.4305129), wk = 0.0320000 k( 16) = ( 0.2000000 0.5454866 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5454866 0.2152564), wk = 0.0320000 k( 18) = ( 0.2000000 0.5454866 0.4305129), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3473130 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3473130 0.2152564), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3473130 0.4305129), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1241131 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1241131 0.2152564), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1241131 0.4305129), wk = 0.0320000 k( 25) = ( 0.4000000 0.1981736 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.1981736 0.2152564), wk = 0.0320000 k( 27) = ( 0.4000000 0.1981736 0.4305129), wk = 0.0320000 k( 28) = ( 0.4000000 0.4213735 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4213735 0.2152564), wk = 0.0320000 k( 30) = ( 0.4000000 0.4213735 0.4305129), wk = 0.0320000 k( 31) = ( 0.4000000 0.6445734 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6445734 0.2152564), wk = 0.0320000 k( 33) = ( 0.4000000 0.6445734 0.4305129), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2482262 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2482262 0.2152564), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2482262 0.4305129), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0250263 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0250263 0.2152564), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0250263 0.4305129), 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: 78355 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34697 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 186, 58) NL pseudopotentials 0.31 Mb ( 93, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1635) G-vector shells 0.01 Mb ( 802) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 186, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.39 Mb ( 220, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99776, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 63.1 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 84.9 secs total energy = -192.97251837 Ry Harris-Foulkes estimate = -194.09478033 Ry estimated scf accuracy < 2.85640401 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-03, avg # of iterations = 2.0 total cpu time spent up to now is 95.6 secs total energy = -193.10826800 Ry Harris-Foulkes estimate = -193.24304931 Ry estimated scf accuracy < 0.34460848 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.18E-04, avg # of iterations = 4.6 total cpu time spent up to now is 113.8 secs total energy = -193.23580975 Ry Harris-Foulkes estimate = -193.25360785 Ry estimated scf accuracy < 0.08527254 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 2.1 total cpu time spent up to now is 124.2 secs total energy = -193.22126555 Ry Harris-Foulkes estimate = -193.23835863 Ry estimated scf accuracy < 0.04214143 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.78E-05, avg # of iterations = 4.8 total cpu time spent up to now is 145.2 secs total energy = -193.22782109 Ry Harris-Foulkes estimate = -193.26609230 Ry estimated scf accuracy < 0.09563985 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.78E-05, avg # of iterations = 3.8 total cpu time spent up to now is 159.5 secs total energy = -193.23889935 Ry Harris-Foulkes estimate = -193.23949982 Ry estimated scf accuracy < 0.00420587 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.76E-06, avg # of iterations = 2.8 total cpu time spent up to now is 170.7 secs total energy = -193.23883529 Ry Harris-Foulkes estimate = -193.23940368 Ry estimated scf accuracy < 0.00207629 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.33E-06, avg # of iterations = 3.4 total cpu time spent up to now is 182.8 secs total energy = -193.23886504 Ry Harris-Foulkes estimate = -193.23904966 Ry estimated scf accuracy < 0.00034553 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.20E-07, avg # of iterations = 4.3 total cpu time spent up to now is 199.8 secs total energy = -193.23900015 Ry Harris-Foulkes estimate = -193.23901465 Ry estimated scf accuracy < 0.00004684 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 208.9 secs total energy = -193.23899748 Ry Harris-Foulkes estimate = -193.23900223 Ry estimated scf accuracy < 0.00001804 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-08, avg # of iterations = 3.0 total cpu time spent up to now is 224.7 secs total energy = -193.23900238 Ry Harris-Foulkes estimate = -193.23900250 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-10, avg # of iterations = 3.9 total cpu time spent up to now is 241.8 secs total energy = -193.23900247 Ry Harris-Foulkes estimate = -193.23900253 Ry estimated scf accuracy < 0.00000023 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-10, avg # of iterations = 1.1 total cpu time spent up to now is 251.0 secs total energy = -193.23900245 Ry Harris-Foulkes estimate = -193.23900248 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 2.7 total cpu time spent up to now is 263.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4319 PWs) bands (ev): -13.9570 -13.9570 -13.4637 -13.4637 -10.7555 -10.7555 -9.0222 -9.0222 -8.8471 -8.8471 -8.7655 -8.7655 -3.6242 -3.6242 -3.3096 -3.3096 -2.7950 -2.7950 -0.6528 -0.6528 -0.1408 -0.1408 -0.0160 -0.0160 0.2973 0.2973 1.0979 1.0979 1.4162 1.4162 2.0727 2.0727 2.4483 2.4483 3.2692 3.2692 3.4901 3.4901 3.7834 3.7834 3.8012 3.8012 4.4662 4.4662 4.6464 4.6464 5.5105 5.5105 10.6932 10.6932 12.0892 12.0892 12.1420 12.1420 12.8895 12.8895 13.6108 13.6108 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 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 0.2153 ( 4338 PWs) bands (ev): -13.9018 -13.9018 -13.5023 -13.5023 -10.6408 -10.6408 -9.0860 -9.0860 -8.9690 -8.9690 -8.8238 -8.8238 -3.7894 -3.7894 -3.6039 -3.6039 -2.1925 -2.1925 -0.7485 -0.7485 -0.2109 -0.2109 -0.0576 -0.0576 0.8875 0.8875 1.1716 1.1716 1.5487 1.5487 1.9157 1.9157 2.4947 2.4947 3.2393 3.2393 3.3503 3.3503 3.5679 3.5679 3.7290 3.7290 4.3805 4.3805 4.8056 4.8056 5.4706 5.4706 11.1737 11.1737 12.0826 12.0826 12.6116 12.6116 12.8609 12.8610 12.9314 12.9314 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 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 0.4305 ( 4336 PWs) bands (ev): -13.7649 -13.7649 -13.6120 -13.6120 -10.2918 -10.2918 -9.7259 -9.7259 -8.8606 -8.8606 -8.8026 -8.8026 -4.0470 -4.0470 -4.0053 -4.0053 -0.7935 -0.7935 -0.7009 -0.7009 -0.4682 -0.4682 0.1048 0.1048 0.7761 0.7761 1.1212 1.1212 1.7248 1.7248 2.0143 2.0143 2.4645 2.4645 2.5450 2.5450 3.4683 3.4683 3.6118 3.6118 3.8814 3.8814 4.2060 4.2060 5.1450 5.1450 5.3926 5.3926 11.6262 11.6262 11.7224 11.7224 12.0090 12.0090 12.0486 12.0486 12.7107 12.7107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2232-0.0000 ( 4326 PWs) bands (ev): -13.9024 -13.9023 -13.4709 -13.4707 -10.7367 -10.7364 -9.6242 -9.6214 -8.7151 -8.7117 -8.4741 -8.4665 -3.6770 -3.6755 -3.0254 -3.0233 -2.4574 -2.4566 -0.7524 -0.7445 -0.2327 -0.2285 -0.0741 -0.0729 0.2224 0.2260 1.3551 1.3630 1.4969 1.5072 1.9620 1.9711 2.4552 2.4618 3.0138 3.0201 3.2757 3.2800 3.5376 3.5492 3.7207 3.7343 4.4797 4.4813 4.6335 4.6357 5.3896 5.3930 11.2104 11.2111 12.0080 12.0123 12.4864 12.4896 12.9809 12.9855 13.4245 13.4283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2232 0.2153 ( 4331 PWs) bands (ev): -13.8532 -13.8531 -13.5038 -13.5036 -10.6163 -10.6161 -9.5173 -9.5152 -9.0278 -9.0251 -8.5717 -8.5654 -3.7880 -3.7861 -3.1191 -3.1168 -2.0572 -2.0562 -0.7272 -0.7239 -0.2363 -0.2326 0.0340 0.0360 0.5095 0.5158 1.0876 1.0914 1.7336 1.7366 1.9167 1.9173 2.5020 2.5074 2.9473 2.9498 3.1157 3.1207 3.5588 3.5636 3.6618 3.6682 4.3852 4.3867 4.7612 4.7632 5.3478 5.3501 11.5981 11.5987 12.0500 12.0547 12.4001 12.4018 12.7843 12.7875 12.9419 12.9444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2232 0.4305 ( 4336 PWs) bands (ev): -13.7320 -13.7319 -13.5984 -13.5982 -10.2544 -10.2540 -9.6817 -9.6804 -9.2098 -9.2089 -8.8498 -8.8467 -3.8221 -3.8202 -3.5328 -3.5310 -0.9059 -0.9014 -0.6593 -0.6574 -0.3133 -0.3099 0.1240 0.1260 0.6607 0.6629 1.1220 1.1285 1.4383 1.4427 1.9199 1.9218 2.4758 2.4810 2.6172 2.6248 3.2592 3.2651 3.4344 3.4420 3.8672 3.8705 4.1872 4.1887 5.0312 5.0327 5.2507 5.2510 11.6137 11.6163 11.9737 11.9773 12.1790 12.1835 12.3766 12.3807 12.6950 12.6959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4464-0.0000 ( 4313 PWs) bands (ev): -13.7968 -13.7967 -13.4959 -13.4958 -10.6439 -10.6434 -10.1874 -10.1861 -8.5716 -8.5653 -8.4194 -8.4114 -3.4086 -3.4074 -2.8534 -2.8515 -1.7569 -1.7541 -1.1953 -1.1862 -0.4585 -0.4544 0.0178 0.0188 0.6431 0.6485 1.1561 1.1661 1.6174 1.6217 1.7533 1.7568 2.4459 2.4506 2.5942 2.5948 3.0673 3.0765 3.3002 3.3068 3.6561 3.6651 4.2797 4.2807 4.7488 4.7514 5.1629 5.1662 12.2045 12.2091 12.3888 12.3950 12.6203 12.6309 12.9323 12.9371 13.5839 13.5858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4464 0.2153 ( 4325 PWs) bands (ev): -13.7606 -13.7605 -13.5168 -13.5167 -10.5074 -10.5070 -10.0655 -10.0645 -8.8624 -8.8575 -8.6451 -8.6387 -3.3662 -3.3643 -2.7774 -2.7754 -1.6103 -1.6095 -0.9023 -0.8980 -0.2367 -0.2314 0.1175 0.1222 0.4470 0.4483 0.8362 0.8390 1.5536 1.5547 1.8406 1.8420 2.2549 2.2570 2.6793 2.6814 3.1407 3.1438 3.4350 3.4385 3.6110 3.6145 4.3200 4.3215 4.7402 4.7422 5.1151 5.1176 12.0767 12.0810 12.1363 12.1393 12.4157 12.4173 12.9454 12.9498 13.4430 13.4438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4464 0.4305 ( 4332 PWs) bands (ev): -13.6730 -13.6729 -13.5797 -13.5795 -10.1147 -10.1141 -9.7477 -9.7472 -9.4464 -9.4444 -9.1542 -9.1510 -3.1771 -3.1750 -2.8873 -2.8855 -1.1364 -1.1328 -0.7141 -0.7103 -0.0902 -0.0862 0.2351 0.2381 0.5829 0.5925 0.8710 0.8775 1.2882 1.2936 1.5859 1.5911 2.3258 2.3281 2.6225 2.6265 3.1417 3.1421 3.2259 3.2316 3.8580 3.8603 4.2157 4.2164 4.8020 4.8030 4.9704 4.9713 12.0125 12.0199 12.1946 12.2006 12.5657 12.5702 12.8436 12.8501 13.0731 13.0781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0991-0.0000 ( 4326 PWs) bands (ev): -13.9024 -13.9023 -13.4709 -13.4707 -10.7367 -10.7364 -9.6242 -9.6214 -8.7151 -8.7117 -8.4741 -8.4665 -3.6770 -3.6755 -3.0254 -3.0233 -2.4574 -2.4566 -0.7524 -0.7445 -0.2327 -0.2285 -0.0741 -0.0729 0.2224 0.2260 1.3551 1.3630 1.4969 1.5072 1.9620 1.9711 2.4552 2.4618 3.0138 3.0201 3.2757 3.2800 3.5376 3.5492 3.7207 3.7343 4.4797 4.4813 4.6335 4.6357 5.3896 5.3930 11.2104 11.2111 12.0080 12.0123 12.4864 12.4896 12.9809 12.9855 13.4244 13.4283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0991 0.2153 ( 4331 PWs) bands (ev): -13.8532 -13.8531 -13.5038 -13.5036 -10.6163 -10.6161 -9.5173 -9.5152 -9.0278 -9.0251 -8.5717 -8.5654 -3.7880 -3.7861 -3.1191 -3.1168 -2.0572 -2.0562 -0.7272 -0.7239 -0.2363 -0.2326 0.0340 0.0360 0.5095 0.5158 1.0876 1.0914 1.7336 1.7366 1.9167 1.9173 2.5020 2.5074 2.9473 2.9498 3.1157 3.1207 3.5588 3.5636 3.6618 3.6682 4.3852 4.3867 4.7612 4.7632 5.3478 5.3501 11.5981 11.5987 12.0500 12.0547 12.4001 12.4018 12.7843 12.7875 12.9419 12.9444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0991 0.4305 ( 4336 PWs) bands (ev): -13.7320 -13.7319 -13.5984 -13.5982 -10.2544 -10.2540 -9.6817 -9.6804 -9.2098 -9.2089 -8.8498 -8.8467 -3.8221 -3.8202 -3.5328 -3.5310 -0.9059 -0.9014 -0.6593 -0.6574 -0.3133 -0.3099 0.1240 0.1260 0.6607 0.6629 1.1220 1.1285 1.4383 1.4427 1.9199 1.9218 2.4758 2.4810 2.6172 2.6248 3.2592 3.2651 3.4344 3.4420 3.8672 3.8705 4.1872 4.1887 5.0312 5.0327 5.2507 5.2510 11.6137 11.6163 11.9737 11.9773 12.1790 12.1834 12.3766 12.3807 12.6950 12.6959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3223-0.0000 ( 4313 PWs) bands (ev): -13.8380 -13.8379 -13.4786 -13.4785 -10.4060 -10.4052 -10.3684 -10.3673 -8.5783 -8.5720 -8.4020 -8.3939 -3.6898 -3.6882 -2.3013 -2.2968 -2.2822 -2.2794 -1.0497 -1.0407 -0.6589 -0.6507 0.2280 0.2300 0.8339 0.8367 0.8402 0.8479 1.4145 1.4272 2.2108 2.2237 2.3388 2.3530 2.6666 2.6745 2.9199 2.9305 3.5530 3.5634 3.7506 3.7509 4.1723 4.1739 4.6263 4.6280 5.2498 5.2558 11.8595 11.8621 12.2178 12.2267 12.7688 12.7771 13.1919 13.1937 13.4356 13.4365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3223 0.2153 ( 4328 PWs) bands (ev): -13.7966 -13.7965 -13.5056 -13.5056 -10.2920 -10.2916 -10.2206 -10.2198 -8.8498 -8.8448 -8.6470 -8.6406 -3.6316 -3.6306 -2.4729 -2.4709 -1.9076 -1.9063 -0.7078 -0.7028 -0.4615 -0.4519 0.4000 0.4036 0.4625 0.4666 0.6114 0.6150 1.4012 1.4045 2.2229 2.2299 2.3090 2.3148 2.6010 2.6047 3.0039 3.0105 3.5535 3.5538 3.8300 3.8304 4.2976 4.2993 4.5408 4.5420 5.2014 5.2063 11.9236 11.9239 12.0725 12.0797 12.2906 12.2960 13.1413 13.1427 13.2792 13.2798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3223 0.4305 ( 4326 PWs) bands (ev): -13.6950 -13.6949 -13.5838 -13.5837 -9.9520 -9.9514 -9.8039 -9.8033 -9.4205 -9.4181 -9.2131 -9.2099 -3.3657 -3.3655 -2.9110 -2.9103 -1.1049 -1.1013 -0.3521 -0.3505 -0.2551 -0.2546 0.1146 0.1154 0.2690 0.2804 0.9922 0.9995 1.2737 1.2824 2.0772 2.0809 2.1485 2.1568 2.4289 2.4381 3.1682 3.1739 3.3834 3.3911 4.0056 4.0061 4.2920 4.2924 4.6262 4.6269 4.9898 4.9919 11.9381 11.9469 11.9789 11.9798 12.5019 12.5027 12.8770 12.8878 12.9309 12.9347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5455-0.0000 ( 4318 PWs) bands (ev): -13.7489 -13.7488 -13.4928 -13.4927 -10.9106 -10.9101 -10.0049 -10.0032 -8.5670 -8.5608 -8.4510 -8.4429 -3.5184 -3.5170 -2.2657 -2.2651 -1.5452 -1.5411 -1.3007 -1.2970 -0.9652 -0.9606 0.0222 0.0284 0.6179 0.6207 1.0927 1.1054 1.6004 1.6103 2.1340 2.1446 2.2208 2.2304 2.6083 2.6194 2.9426 2.9477 3.3050 3.3167 3.6167 3.6208 4.2202 4.2212 4.8333 4.8342 5.0146 5.0181 12.2664 12.2794 12.5442 12.5498 12.7700 12.7741 12.9811 12.9868 13.7933 13.7963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5455 0.2153 ( 4320 PWs) bands (ev): -13.7184 -13.7182 -13.5108 -13.5108 -10.7517 -10.7515 -9.8977 -9.8965 -8.8996 -8.8948 -8.6528 -8.6463 -3.2838 -3.2827 -2.3600 -2.3575 -1.6476 -1.6444 -0.8997 -0.8961 -0.4737 -0.4650 -0.3588 -0.3563 0.7078 0.7137 1.1625 1.1670 1.2831 1.2855 1.9615 1.9624 2.2699 2.2732 2.6193 2.6219 3.1042 3.1095 3.3288 3.3358 3.7040 3.7053 4.2524 4.2537 4.7523 4.7538 4.9468 4.9505 11.9935 12.0034 12.2250 12.2272 12.5520 12.5549 13.1205 13.1220 13.6019 13.6045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5455 0.4305 ( 4330 PWs) bands (ev): -13.6442 -13.6441 -13.5648 -13.5647 -10.2959 -10.2951 -9.6668 -9.6653 -9.5220 -9.5208 -9.1094 -9.1063 -2.8511 -2.8500 -2.5039 -2.5028 -1.5807 -1.5795 -1.1261 -1.1255 -0.0398 -0.0370 0.4103 0.4193 0.6906 0.6951 0.9294 0.9310 1.1989 1.2071 1.8104 1.8179 2.1373 2.1439 2.4996 2.5045 3.1483 3.1506 3.3110 3.3147 3.9803 3.9812 4.2834 4.2852 4.5598 4.5611 4.7250 4.7278 12.0913 12.0944 12.3013 12.3114 12.6321 12.6342 12.9372 12.9405 13.1823 13.1898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3473 0.0000 ( 4325 PWs) bands (ev): -13.7722 -13.7721 -13.4833 -13.4830 -11.1077 -11.1075 -9.4981 -9.4950 -8.7319 -8.7287 -8.4912 -8.4837 -3.5225 -3.5205 -2.7006 -2.6973 -1.8436 -1.8400 -0.9878 -0.9790 -0.5121 -0.5074 -0.4517 -0.4496 0.5161 0.5178 0.9794 0.9912 1.8316 1.8361 2.3047 2.3095 2.4085 2.4103 2.5707 2.5785 2.9720 2.9789 3.3620 3.3781 3.5214 3.5369 4.5476 4.5501 4.7844 4.7876 5.2263 5.2291 11.8496 11.8550 12.1364 12.1386 12.5727 12.5798 13.0415 13.0466 13.4810 13.4844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3473 0.2153 ( 4326 PWs) bands (ev): -13.7377 -13.7376 -13.5039 -13.5036 -10.9574 -10.9573 -9.4221 -9.4196 -9.0773 -9.0744 -8.5861 -8.5798 -3.3314 -3.3287 -2.8098 -2.8068 -1.8563 -1.8532 -1.0131 -1.0089 -0.5949 -0.5908 0.0917 0.0994 0.5642 0.5678 1.2054 1.2120 1.5960 1.5976 2.2045 2.2073 2.3422 2.3447 2.6930 2.6986 2.9988 3.0047 3.3787 3.3841 3.4775 3.4847 4.4197 4.4221 4.8314 4.8336 5.1383 5.1398 11.9408 11.9472 12.3304 12.3350 12.4680 12.4713 12.7503 12.7524 13.1595 13.1611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3473 0.4305 ( 4330 PWs) bands (ev): -13.6542 -13.6540 -13.5649 -13.5647 -10.5171 -10.5166 -9.8456 -9.8443 -9.1429 -9.1418 -8.8374 -8.8343 -3.2444 -3.2410 -3.0186 -3.0153 -1.4789 -1.4763 -1.1971 -1.1954 -0.1106 -0.1069 0.6583 0.6608 0.8711 0.8754 1.1020 1.1025 1.2993 1.3013 1.5597 1.5668 2.5011 2.5040 2.7378 2.7409 3.1732 3.1745 3.1954 3.1985 3.7581 3.7611 4.1403 4.1416 4.9059 4.9078 5.0041 5.0054 11.7325 11.7347 12.1104 12.1114 12.4924 12.4977 12.6930 12.7011 13.0095 13.0111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1241-0.0000 ( 4326 PWs) bands (ev): -13.8691 -13.8690 -13.4684 -13.4681 -11.0015 -11.0014 -8.9983 -8.9975 -8.8744 -8.8719 -8.7239 -8.7196 -3.5136 -3.5114 -3.1637 -3.1608 -2.3848 -2.3817 -0.8134 -0.8094 -0.3311 -0.3277 0.0926 0.0929 0.1723 0.1725 0.8622 0.8633 1.6736 1.6736 2.3435 2.3445 2.4404 2.4426 2.9285 2.9306 3.1512 3.1513 3.6133 3.6138 3.6739 3.6746 4.5084 4.5090 4.8329 4.8331 5.4167 5.4168 11.3020 11.3025 11.5889 11.5943 12.6285 12.6315 12.9125 12.9132 13.3876 13.3894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1241 0.2153 ( 4325 PWs) bands (ev): -13.8228 -13.8227 -13.4986 -13.4983 -10.8679 -10.8679 -9.1520 -9.1518 -8.9529 -8.9522 -8.7803 -8.7786 -3.5029 -3.5007 -3.3577 -3.3552 -2.1117 -2.1091 -0.9261 -0.9235 -0.4221 -0.4190 0.2341 0.2343 0.6098 0.6109 1.2777 1.2789 1.4477 1.4480 2.1940 2.1946 2.5609 2.5639 2.8853 2.8855 3.1734 3.1750 3.4688 3.4701 3.5631 3.5636 4.3312 4.3314 4.9664 4.9665 5.3351 5.3352 11.7217 11.7221 11.8126 11.8181 12.7508 12.7514 12.8117 12.8147 13.0386 13.0395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1241 0.4305 ( 4340 PWs) bands (ev): -13.7094 -13.7092 -13.5856 -13.5854 -10.4692 -10.4690 -9.8407 -9.8404 -8.8561 -8.8555 -8.7906 -8.7899 -3.7158 -3.7140 -3.6744 -3.6726 -1.1719 -1.1691 -0.9713 -0.9708 -0.2624 -0.2589 0.3886 0.3891 1.0124 1.0124 1.2570 1.2581 1.3498 1.3508 1.6335 1.6348 2.7271 2.7306 2.7378 2.7393 3.3068 3.3079 3.4448 3.4457 3.6910 3.6914 4.0507 4.0512 5.1501 5.1501 5.2591 5.2594 11.6639 11.6659 11.6806 11.6824 12.3398 12.3479 12.4534 12.4601 12.8615 12.8630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1982-0.0000 ( 4313 PWs) bands (ev): -13.7968 -13.7967 -13.4959 -13.4958 -10.6439 -10.6434 -10.1874 -10.1861 -8.5716 -8.5653 -8.4194 -8.4114 -3.4086 -3.4074 -2.8534 -2.8515 -1.7569 -1.7541 -1.1953 -1.1862 -0.4585 -0.4544 0.0178 0.0188 0.6431 0.6485 1.1561 1.1661 1.6174 1.6217 1.7533 1.7568 2.4459 2.4506 2.5942 2.5948 3.0673 3.0765 3.3002 3.3068 3.6561 3.6651 4.2797 4.2807 4.7488 4.7514 5.1629 5.1662 12.2045 12.2091 12.3888 12.3950 12.6203 12.6309 12.9323 12.9371 13.5839 13.5859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1982 0.2153 ( 4325 PWs) bands (ev): -13.7606 -13.7605 -13.5168 -13.5167 -10.5074 -10.5070 -10.0655 -10.0645 -8.8624 -8.8575 -8.6451 -8.6387 -3.3662 -3.3643 -2.7774 -2.7754 -1.6103 -1.6095 -0.9023 -0.8980 -0.2367 -0.2314 0.1175 0.1222 0.4470 0.4483 0.8362 0.8390 1.5536 1.5547 1.8406 1.8420 2.2549 2.2570 2.6793 2.6814 3.1407 3.1438 3.4350 3.4385 3.6110 3.6145 4.3200 4.3215 4.7402 4.7422 5.1151 5.1176 12.0767 12.0810 12.1363 12.1393 12.4157 12.4173 12.9454 12.9498 13.4430 13.4438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1982 0.4305 ( 4332 PWs) bands (ev): -13.6730 -13.6729 -13.5797 -13.5795 -10.1147 -10.1141 -9.7477 -9.7472 -9.4464 -9.4444 -9.1542 -9.1510 -3.1771 -3.1750 -2.8873 -2.8855 -1.1364 -1.1328 -0.7141 -0.7103 -0.0902 -0.0862 0.2351 0.2381 0.5829 0.5925 0.8710 0.8775 1.2882 1.2936 1.5859 1.5911 2.3258 2.3281 2.6225 2.6265 3.1417 3.1421 3.2259 3.2316 3.8580 3.8603 4.2157 4.2164 4.8020 4.8030 4.9704 4.9713 12.0125 12.0199 12.1946 12.2006 12.5657 12.5702 12.8436 12.8501 13.0732 13.0781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4214-0.0000 ( 4318 PWs) bands (ev): -13.7489 -13.7488 -13.4928 -13.4927 -10.9106 -10.9101 -10.0049 -10.0032 -8.5670 -8.5608 -8.4510 -8.4429 -3.5184 -3.5170 -2.2657 -2.2651 -1.5452 -1.5411 -1.3007 -1.2970 -0.9652 -0.9606 0.0222 0.0284 0.6179 0.6207 1.0927 1.1054 1.6004 1.6103 2.1340 2.1446 2.2208 2.2304 2.6083 2.6194 2.9426 2.9477 3.3050 3.3167 3.6167 3.6208 4.2202 4.2212 4.8333 4.8342 5.0146 5.0181 12.2664 12.2794 12.5442 12.5498 12.7700 12.7741 12.9811 12.9868 13.7932 13.7963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4214 0.2153 ( 4320 PWs) bands (ev): -13.7184 -13.7182 -13.5108 -13.5108 -10.7517 -10.7515 -9.8977 -9.8965 -8.8996 -8.8948 -8.6528 -8.6463 -3.2838 -3.2827 -2.3600 -2.3575 -1.6476 -1.6444 -0.8997 -0.8961 -0.4737 -0.4650 -0.3588 -0.3563 0.7078 0.7137 1.1625 1.1670 1.2831 1.2855 1.9615 1.9624 2.2699 2.2732 2.6193 2.6219 3.1042 3.1095 3.3288 3.3358 3.7040 3.7053 4.2524 4.2537 4.7523 4.7538 4.9468 4.9505 11.9935 12.0034 12.2250 12.2272 12.5520 12.5549 13.1205 13.1220 13.6019 13.6045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4214 0.4305 ( 4330 PWs) bands (ev): -13.6442 -13.6441 -13.5648 -13.5647 -10.2959 -10.2951 -9.6668 -9.6653 -9.5220 -9.5208 -9.1094 -9.1063 -2.8511 -2.8500 -2.5039 -2.5028 -1.5807 -1.5795 -1.1261 -1.1255 -0.0398 -0.0370 0.4103 0.4193 0.6906 0.6951 0.9294 0.9310 1.1989 1.2071 1.8104 1.8179 2.1373 2.1439 2.4996 2.5045 3.1483 3.1506 3.3110 3.3147 3.9803 3.9811 4.2834 4.2852 4.5598 4.5611 4.7250 4.7278 12.0913 12.0944 12.3013 12.3113 12.6321 12.6342 12.9372 12.9404 13.1823 13.1898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6446-0.0000 ( 4318 PWs) bands (ev): -13.6851 -13.6850 -13.4829 -13.4828 -11.3301 -11.3299 -9.4258 -9.4225 -8.7462 -8.7429 -8.5079 -8.5001 -3.5817 -3.5809 -1.7832 -1.7789 -1.6132 -1.6129 -1.0149 -1.0117 -0.9877 -0.9798 -0.9164 -0.9103 0.5688 0.5812 0.9544 0.9580 2.0111 2.0125 2.2429 2.2485 2.3853 2.3942 2.6263 2.6309 2.9553 2.9662 3.1513 3.1579 3.2764 3.2795 4.6737 4.6779 4.7282 4.7318 5.1396 5.1434 12.1223 12.1270 12.4073 12.4076 12.7124 12.7196 13.2187 13.2257 13.4311 13.4335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6446 0.2153 ( 4347 PWs) bands (ev): -13.6617 -13.6616 -13.4978 -13.4978 -11.1597 -11.1596 -9.3455 -9.3430 -9.1364 -9.1338 -8.5992 -8.5929 -3.1539 -3.1537 -2.2283 -2.2243 -1.6827 -1.6825 -1.4421 -1.4414 -0.7679 -0.7655 -0.2001 -0.1909 0.7979 0.8043 1.0615 1.0658 1.9419 1.9442 2.0988 2.1001 2.3370 2.3395 2.6903 2.6918 2.8750 2.8796 3.1016 3.1041 3.4583 3.4605 4.5939 4.5975 4.6729 4.6755 5.0081 5.0108 12.0775 12.0849 12.3372 12.3374 12.6791 12.6891 12.7508 12.7520 13.6881 13.6895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6446 0.4305 ( 4338 PWs) bands (ev): -13.6042 -13.6041 -13.5414 -13.5414 -10.6680 -10.6675 -9.9281 -9.9268 -9.1253 -9.1249 -8.8386 -8.8356 -2.4266 -2.4248 -2.4195 -2.4186 -2.1102 -2.1101 -1.9283 -1.9283 0.0536 0.0548 0.5730 0.5791 0.8465 0.8472 1.1408 1.1442 1.5268 1.5308 2.0181 2.0280 2.1303 2.1345 2.3955 2.3979 3.1285 3.1289 3.2367 3.2369 3.8015 3.8044 4.2827 4.2851 4.6431 4.6446 4.7741 4.7743 11.8277 11.8296 12.3427 12.3458 12.3804 12.3872 12.8024 12.8118 13.1002 13.1015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2482-0.0000 ( 4308 PWs) bands (ev): -13.7013 -13.7012 -13.4758 -13.4756 -11.3909 -11.3908 -8.9786 -8.9782 -8.8397 -8.8369 -8.7355 -8.7315 -3.6092 -3.6079 -2.0824 -2.0766 -1.8396 -1.8348 -1.1786 -1.1714 -0.8239 -0.8176 -0.2909 -0.2895 0.2792 0.2805 0.8417 0.8418 2.1766 2.1794 2.2162 2.2164 2.5027 2.5033 2.5077 2.5120 2.9776 2.9790 3.1781 3.1798 3.4008 3.4017 4.5478 4.5479 5.0162 5.0167 5.2900 5.2901 11.7931 11.7975 12.4347 12.4348 12.4458 12.4465 13.0892 13.0900 13.1114 13.1127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2482 0.2153 ( 4333 PWs) bands (ev): -13.6750 -13.6749 -13.4925 -13.4923 -11.2248 -11.2248 -9.2139 -9.2138 -8.9422 -8.9419 -8.7585 -8.7576 -3.2083 -3.2070 -2.3693 -2.3654 -2.1480 -2.1456 -1.3629 -1.3588 -0.6796 -0.6766 0.2498 0.2504 0.6406 0.6414 0.9607 0.9621 2.0544 2.0563 2.2639 2.2641 2.5122 2.5169 2.5972 2.6004 2.7292 2.7331 3.1474 3.1491 3.4129 3.4135 4.4423 4.4424 5.0018 5.0020 5.1273 5.1274 11.9789 11.9846 12.4664 12.4666 12.5277 12.5317 12.9914 12.9942 13.2351 13.2367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2482 0.4305 ( 4338 PWs) bands (ev): -13.6108 -13.6107 -13.5412 -13.5410 -10.7419 -10.7417 -10.0073 -10.0070 -8.8600 -8.8597 -8.7892 -8.7888 -2.9646 -2.9630 -2.8207 -2.8187 -1.9548 -1.9544 -1.5840 -1.5828 0.0132 0.0151 0.7915 0.7922 0.8388 0.8403 1.1323 1.1343 1.6193 1.6204 1.7433 1.7440 2.4866 2.4877 2.5835 2.5864 3.1015 3.1023 3.1641 3.1649 3.6670 3.6674 4.1159 4.1165 4.9606 4.9607 4.9657 4.9660 11.8298 11.8311 11.8414 11.8433 12.5008 12.5065 12.6169 12.6219 13.2323 13.2331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0250-0.0000 ( 4325 PWs) bands (ev): -13.7722 -13.7721 -13.4833 -13.4830 -11.1077 -11.1075 -9.4981 -9.4950 -8.7319 -8.7287 -8.4912 -8.4837 -3.5225 -3.5205 -2.7006 -2.6973 -1.8436 -1.8400 -0.9878 -0.9790 -0.5121 -0.5074 -0.4517 -0.4496 0.5161 0.5178 0.9794 0.9912 1.8316 1.8361 2.3047 2.3095 2.4085 2.4103 2.5707 2.5785 2.9720 2.9789 3.3620 3.3781 3.5214 3.5369 4.5476 4.5501 4.7844 4.7876 5.2263 5.2291 11.8496 11.8550 12.1364 12.1386 12.5727 12.5798 13.0415 13.0466 13.4810 13.4846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0250 0.2153 ( 4326 PWs) bands (ev): -13.7377 -13.7376 -13.5039 -13.5036 -10.9574 -10.9573 -9.4221 -9.4196 -9.0773 -9.0744 -8.5861 -8.5798 -3.3314 -3.3287 -2.8098 -2.8068 -1.8563 -1.8532 -1.0131 -1.0089 -0.5949 -0.5908 0.0917 0.0994 0.5642 0.5678 1.2054 1.2120 1.5960 1.5976 2.2045 2.2073 2.3422 2.3447 2.6930 2.6986 2.9988 3.0047 3.3787 3.3841 3.4775 3.4847 4.4197 4.4221 4.8314 4.8336 5.1383 5.1398 11.9408 11.9472 12.3304 12.3350 12.4680 12.4713 12.7503 12.7524 13.1595 13.1611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0250 0.4305 ( 4330 PWs) bands (ev): -13.6542 -13.6540 -13.5649 -13.5647 -10.5171 -10.5166 -9.8456 -9.8443 -9.1429 -9.1418 -8.8374 -8.8343 -3.2444 -3.2410 -3.0186 -3.0153 -1.4789 -1.4763 -1.1971 -1.1954 -0.1106 -0.1069 0.6583 0.6608 0.8711 0.8754 1.1020 1.1025 1.2993 1.3013 1.5597 1.5668 2.5011 2.5040 2.7378 2.7409 3.1732 3.1745 3.1954 3.1985 3.7581 3.7611 4.1403 4.1416 4.9059 4.9078 5.0041 5.0054 11.7325 11.7347 12.1104 12.1114 12.4924 12.4977 12.6930 12.7011 13.0095 13.0111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8716 ev ! total energy = -193.23900248 Ry Harris-Foulkes estimate = -193.23900248 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.43865727 Ry hartree contribution = 58.24906167 Ry xc contribution = -64.13269429 Ry ewald contribution = -125.91671258 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Si2N2O.save init_run : 10.51s CPU 27.52s WALL ( 1 calls) electrons : 196.86s CPU 201.16s WALL ( 1 calls) Called by init_run: wfcinit : 4.75s CPU 5.39s WALL ( 1 calls) potinit : 0.56s CPU 2.68s WALL ( 1 calls) Called by electrons: c_bands : 168.83s CPU 170.24s WALL ( 14 calls) sum_band : 22.55s CPU 23.49s WALL ( 14 calls) v_of_rho : 0.37s CPU 1.65s WALL ( 15 calls) v_h : 0.04s CPU 0.08s WALL ( 15 calls) v_xc : 0.33s CPU 1.11s WALL ( 15 calls) newd : 4.66s CPU 5.20s WALL ( 15 calls) mix_rho : 0.49s CPU 1.50s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.50s WALL ( 1131 calls) cegterg : 162.06s CPU 163.26s WALL ( 546 calls) Called by sum_band: sum_band:bec : 3.08s CPU 3.25s WALL ( 546 calls) addusdens : 1.40s CPU 1.46s WALL ( 14 calls) Called by *egterg: h_psi : 81.79s CPU 83.42s WALL ( 2278 calls) s_psi : 12.88s CPU 12.98s WALL ( 2278 calls) g_psi : 0.15s CPU 0.16s WALL ( 1693 calls) cdiaghg : 43.41s CPU 43.16s WALL ( 2239 calls) cegterg:over : 12.43s CPU 11.98s WALL ( 1693 calls) cegterg:upda : 2.07s CPU 2.64s WALL ( 1693 calls) cegterg:last : 0.96s CPU 1.15s WALL ( 546 calls) Called by h_psi: h_psi:vloc : 55.02s CPU 56.17s WALL ( 2278 calls) h_psi:vnl : 26.63s CPU 27.03s WALL ( 2278 calls) add_vuspsi : 9.57s CPU 10.30s WALL ( 2278 calls) General routines calbec : 22.94s CPU 22.49s WALL ( 2824 calls) fft : 0.90s CPU 2.43s WALL ( 449 calls) ffts : 0.04s CPU 0.07s WALL ( 116 calls) fftw : 60.82s CPU 61.81s WALL ( 411800 calls) interpolate : 0.17s CPU 0.41s WALL ( 116 calls) Parallel routines fft_scatter : 39.43s CPU 39.59s WALL ( 412365 calls) PWSCF : 3m35.61s CPU 4m30.42s WALL This run was terminated on: 20: 7: 6 28Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=