Program PWSCF v.5.1.1 starts on 26Nov2015 at 15: 3: 2 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 1620 707 111 Max 47 28 8 1625 723 116 Sum 2239 1299 379 77863 34417 5459 bravais-lattice index = 14 lattice parameter (alat) = 9.8262 a.u. unit-cell volume = 789.5653 (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)= 9.826229 celldm(2)= 1.000000 celldm(3)= 0.929840 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.446083 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.446083 0.894992 0.000000 ) a(3) = ( 0.000000 0.000000 0.929840 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.498421 -0.000000 ) b(2) = ( 0.000000 1.117329 -0.000000 ) b(3) = ( 0.000000 0.000000 1.075453 ) 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 ) ( -0.4649202 ) 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 0.2150907), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4301813), wk = 0.0160000 k( 4) = ( 0.0000000 0.2234658 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2234658 0.2150907), wk = 0.0320000 k( 6) = ( 0.0000000 0.2234658 0.4301813), wk = 0.0320000 k( 7) = ( 0.0000000 0.4469315 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4469315 0.2150907), wk = 0.0320000 k( 9) = ( 0.0000000 0.4469315 0.4301813), wk = 0.0320000 k( 10) = ( 0.2000000 0.0996842 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0996842 0.2150907), wk = 0.0320000 k( 12) = ( 0.2000000 0.0996842 0.4301813), wk = 0.0320000 k( 13) = ( 0.2000000 0.3231500 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3231500 0.2150907), wk = 0.0320000 k( 15) = ( 0.2000000 0.3231500 0.4301813), wk = 0.0320000 k( 16) = ( 0.2000000 0.5466158 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5466158 0.2150907), wk = 0.0320000 k( 18) = ( 0.2000000 0.5466158 0.4301813), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472473 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3472473 0.2150907), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472473 0.4301813), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1237815 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1237815 0.2150907), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1237815 0.4301813), wk = 0.0320000 k( 25) = ( 0.4000000 0.1993685 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.1993685 0.2150907), wk = 0.0320000 k( 27) = ( 0.4000000 0.1993685 0.4301813), wk = 0.0320000 k( 28) = ( 0.4000000 0.4228343 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4228343 0.2150907), wk = 0.0320000 k( 30) = ( 0.4000000 0.4228343 0.4301813), wk = 0.0320000 k( 31) = ( 0.4000000 0.6463000 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6463000 0.2150907), wk = 0.0320000 k( 33) = ( 0.4000000 0.6463000 0.4301813), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2475630 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2475630 0.2150907), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2475630 0.4301813), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0240973 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0240973 0.2150907), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0240973 0.4301813), 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: 77863 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34417 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 184, 58) NL pseudopotentials 0.31 Mb ( 92, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1625) G-vector shells 0.01 Mb ( 814) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 184, 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 43.9 secs per-process dynamical memory: 48.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 65.3 secs total energy = -192.96292451 Ry Harris-Foulkes estimate = -194.08935481 Ry estimated scf accuracy < 2.86714598 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-03, avg # of iterations = 2.0 total cpu time spent up to now is 76.1 secs total energy = -193.09789049 Ry Harris-Foulkes estimate = -193.23422015 Ry estimated scf accuracy < 0.34740605 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.24E-04, avg # of iterations = 4.7 total cpu time spent up to now is 93.7 secs total energy = -193.22683563 Ry Harris-Foulkes estimate = -193.24489472 Ry estimated scf accuracy < 0.08654468 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 1.7 total cpu time spent up to now is 106.3 secs total energy = -193.21176305 Ry Harris-Foulkes estimate = -193.22939792 Ry estimated scf accuracy < 0.04287150 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.93E-05, avg # of iterations = 4.5 total cpu time spent up to now is 126.3 secs total energy = -193.21868623 Ry Harris-Foulkes estimate = -193.25736843 Ry estimated scf accuracy < 0.09716127 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.93E-05, avg # of iterations = 3.9 total cpu time spent up to now is 140.9 secs total energy = -193.22996234 Ry Harris-Foulkes estimate = -193.23051559 Ry estimated scf accuracy < 0.00429871 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.96E-06, avg # of iterations = 2.4 total cpu time spent up to now is 151.5 secs total energy = -193.22964714 Ry Harris-Foulkes estimate = -193.23037742 Ry estimated scf accuracy < 0.00235503 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.91E-06, avg # of iterations = 3.3 total cpu time spent up to now is 163.6 secs total energy = -193.22977854 Ry Harris-Foulkes estimate = -193.22992276 Ry estimated scf accuracy < 0.00026232 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.47E-07, avg # of iterations = 4.2 total cpu time spent up to now is 180.5 secs total energy = -193.22989008 Ry Harris-Foulkes estimate = -193.22990291 Ry estimated scf accuracy < 0.00004650 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.69E-08, avg # of iterations = 1.0 total cpu time spent up to now is 189.5 secs total energy = -193.22988571 Ry Harris-Foulkes estimate = -193.22989170 Ry estimated scf accuracy < 0.00002031 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 2.4 total cpu time spent up to now is 201.5 secs total energy = -193.22989070 Ry Harris-Foulkes estimate = -193.22989083 Ry estimated scf accuracy < 0.00000022 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.62E-10, avg # of iterations = 4.0 total cpu time spent up to now is 219.2 secs total energy = -193.22989084 Ry Harris-Foulkes estimate = -193.22989091 Ry estimated scf accuracy < 0.00000022 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-10, avg # of iterations = 1.7 total cpu time spent up to now is 228.8 secs total energy = -193.22989084 Ry Harris-Foulkes estimate = -193.22989085 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 2.9 total cpu time spent up to now is 242.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4299 PWs) bands (ev): -13.8843 -13.8843 -13.3825 -13.3825 -10.7138 -10.7138 -9.0019 -9.0019 -8.7106 -8.7106 -8.6980 -8.6980 -3.5546 -3.5546 -3.3581 -3.3581 -2.7303 -2.7303 -0.5068 -0.5068 -0.1302 -0.1302 0.1345 0.1345 0.3062 0.3062 1.2833 1.2833 1.4023 1.4023 2.2214 2.2214 2.5240 2.5240 3.3012 3.3012 3.5697 3.5697 3.8637 3.8637 3.9300 3.9300 4.5642 4.5642 4.7598 4.7598 5.5948 5.5948 10.7821 10.7821 12.0245 12.0245 12.3026 12.3026 12.9527 12.9527 13.7568 13.7569 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 0.2151 ( 4304 PWs) bands (ev): -13.8280 -13.8280 -13.4215 -13.4215 -10.5985 -10.5985 -9.0250 -9.0250 -8.9391 -8.9391 -8.6969 -8.6969 -3.7225 -3.7225 -3.6351 -3.6351 -2.1137 -2.1137 -0.6206 -0.6206 -0.1175 -0.1175 -0.0430 -0.0430 0.9674 0.9674 1.1680 1.1680 1.7351 1.7351 2.0611 2.0611 2.5561 2.5561 3.3040 3.3040 3.4422 3.4422 3.6524 3.6524 3.8039 3.8039 4.4625 4.4625 4.9198 4.9198 5.5416 5.5416 11.2763 11.2763 12.2291 12.2291 12.5010 12.5010 12.8752 12.8752 12.9414 12.9414 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 0.4302 ( 4292 PWs) bands (ev): -13.6883 -13.6883 -13.5328 -13.5328 -10.2469 -10.2469 -9.6748 -9.6748 -8.8021 -8.8021 -8.7051 -8.7051 -4.0013 -4.0013 -3.9993 -3.9993 -0.6807 -0.6807 -0.5960 -0.5960 -0.3756 -0.3756 0.1505 0.1505 0.7742 0.7742 1.2259 1.2259 1.8523 1.8523 2.1798 2.1798 2.5251 2.5251 2.6169 2.6169 3.5233 3.5233 3.6775 3.6775 3.9682 3.9682 4.2734 4.2734 5.2505 5.2505 5.4752 5.4752 11.6124 11.6124 11.8088 11.8088 12.1284 12.1284 12.1379 12.1379 12.8067 12.8067 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 0.2235-0.0000 ( 4300 PWs) bands (ev): -13.8275 -13.8274 -13.3885 -13.3883 -10.6957 -10.6955 -9.5700 -9.5676 -8.6502 -8.6468 -8.3862 -8.3787 -3.6219 -3.6203 -2.9588 -2.9565 -2.4409 -2.4399 -0.6252 -0.6173 -0.2160 -0.2116 0.0077 0.0092 0.2906 0.2935 1.3485 1.3548 1.6661 1.6759 2.1121 2.1190 2.5295 2.5362 3.0605 3.0659 3.3439 3.3492 3.6108 3.6210 3.8376 3.8499 4.5713 4.5728 4.7461 4.7480 5.4626 5.4659 11.2743 11.2755 11.9932 11.9974 12.5867 12.5922 13.1151 13.1176 13.4498 13.4517 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 0.2235 0.2151 ( 4298 PWs) bands (ev): -13.7773 -13.7772 -13.4218 -13.4217 -10.5746 -10.5745 -9.4609 -9.4591 -8.9686 -8.9658 -8.4879 -8.4816 -3.7370 -3.7350 -3.0766 -3.0740 -1.9866 -1.9855 -0.6100 -0.6069 -0.1893 -0.1851 0.0914 0.0931 0.5882 0.5942 1.0948 1.0984 1.8705 1.8726 2.0825 2.0831 2.5584 2.5633 3.0499 3.0528 3.1618 3.1669 3.6412 3.6449 3.7419 3.7473 4.4594 4.4607 4.8684 4.8704 5.4135 5.4158 11.6802 11.6806 12.1395 12.1438 12.3574 12.3590 12.8634 12.8662 13.0730 13.0761 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 0.2235 0.4302 ( 4299 PWs) bands (ev): -13.6537 -13.6536 -13.5178 -13.5176 -10.2102 -10.2098 -9.6315 -9.6301 -9.1469 -9.1461 -8.7763 -8.7731 -3.7738 -3.7719 -3.4873 -3.4854 -0.7912 -0.7865 -0.5537 -0.5518 -0.2331 -0.2294 0.1830 0.1858 0.6691 0.6712 1.2090 1.2146 1.5572 1.5616 2.0661 2.0684 2.5334 2.5379 2.6934 2.7005 3.3146 3.3200 3.4973 3.5046 3.9455 3.9485 4.2496 4.2511 5.1263 5.1278 5.3266 5.3268 11.6451 11.6483 12.0536 12.0572 12.2596 12.2655 12.4779 12.4813 12.8055 12.8061 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 0.4469-0.0000 ( 4293 PWs) bands (ev): -13.7175 -13.7175 -13.4121 -13.4120 -10.6033 -10.6029 -10.1426 -10.1416 -8.5085 -8.5021 -8.3501 -8.3420 -3.2921 -3.2907 -2.7272 -2.7253 -1.7398 -1.7369 -1.1439 -1.1349 -0.4724 -0.4682 0.1099 0.1109 0.7100 0.7148 1.1887 1.1967 1.7056 1.7073 1.9002 1.9023 2.5183 2.5218 2.6827 2.6838 3.1395 3.1484 3.3742 3.3809 3.7686 3.7777 4.3921 4.3933 4.7987 4.8009 5.2341 5.2370 12.2225 12.2279 12.3673 12.3729 12.6568 12.6680 13.0152 13.0191 13.7633 13.7656 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 0.4469 0.2151 ( 4296 PWs) bands (ev): -13.6807 -13.6806 -13.4332 -13.4330 -10.4658 -10.4656 -10.0195 -10.0188 -8.8042 -8.7992 -8.5794 -8.5729 -3.2628 -3.2609 -2.6589 -2.6568 -1.5677 -1.5669 -0.8337 -0.8299 -0.2255 -0.2208 0.1943 0.1983 0.5140 0.5154 0.8898 0.8926 1.6322 1.6334 1.9781 1.9790 2.3159 2.3178 2.7822 2.7837 3.2075 3.2096 3.4934 3.4979 3.7084 3.7123 4.4094 4.4108 4.8017 4.8034 5.1829 5.1851 12.1145 12.1181 12.2301 12.2341 12.4408 12.4412 12.9718 12.9766 13.6087 13.6101 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 0.4469 0.4302 ( 4298 PWs) bands (ev): -13.5915 -13.5914 -13.4967 -13.4966 -10.0703 -10.0696 -9.6987 -9.6982 -9.3950 -9.3930 -9.0965 -9.0933 -3.0847 -3.0827 -2.7910 -2.7891 -1.0620 -1.0584 -0.6225 -0.6189 -0.0194 -0.0150 0.3252 0.3279 0.6146 0.6240 0.9482 0.9542 1.3725 1.3771 1.7004 1.7054 2.3851 2.3870 2.7057 2.7095 3.1923 3.1929 3.2841 3.2896 3.9207 3.9229 4.2717 4.2725 4.8788 4.8798 5.0394 5.0402 12.0643 12.0716 12.3053 12.3101 12.7016 12.7065 12.8963 12.9021 13.1768 13.1808 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 0.0997-0.0000 ( 4300 PWs) bands (ev): -13.8275 -13.8274 -13.3885 -13.3883 -10.6957 -10.6955 -9.5700 -9.5676 -8.6502 -8.6468 -8.3862 -8.3787 -3.6219 -3.6203 -2.9588 -2.9565 -2.4409 -2.4399 -0.6252 -0.6173 -0.2160 -0.2116 0.0077 0.0092 0.2906 0.2935 1.3485 1.3548 1.6661 1.6759 2.1121 2.1190 2.5295 2.5362 3.0605 3.0659 3.3439 3.3492 3.6108 3.6210 3.8376 3.8499 4.5713 4.5728 4.7461 4.7480 5.4626 5.4659 11.2743 11.2755 11.9932 11.9974 12.5867 12.5922 13.1151 13.1176 13.4498 13.4517 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 0.0997 0.2151 ( 4298 PWs) bands (ev): -13.7773 -13.7772 -13.4218 -13.4217 -10.5746 -10.5745 -9.4609 -9.4591 -8.9686 -8.9658 -8.4879 -8.4816 -3.7370 -3.7350 -3.0766 -3.0740 -1.9866 -1.9855 -0.6100 -0.6069 -0.1893 -0.1851 0.0914 0.0931 0.5882 0.5942 1.0948 1.0984 1.8705 1.8726 2.0825 2.0831 2.5584 2.5633 3.0499 3.0528 3.1618 3.1669 3.6412 3.6449 3.7419 3.7473 4.4594 4.4607 4.8684 4.8704 5.4135 5.4158 11.6802 11.6806 12.1395 12.1438 12.3574 12.3590 12.8634 12.8662 13.0730 13.0761 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 0.0997 0.4302 ( 4299 PWs) bands (ev): -13.6537 -13.6536 -13.5178 -13.5176 -10.2102 -10.2098 -9.6315 -9.6301 -9.1469 -9.1461 -8.7763 -8.7731 -3.7738 -3.7719 -3.4873 -3.4854 -0.7912 -0.7865 -0.5537 -0.5518 -0.2331 -0.2294 0.1830 0.1858 0.6691 0.6712 1.2090 1.2146 1.5572 1.5616 2.0661 2.0684 2.5334 2.5379 2.6934 2.7005 3.3146 3.3200 3.4973 3.5046 3.9455 3.9485 4.2496 4.2511 5.1263 5.1278 5.3266 5.3268 11.6451 11.6483 12.0536 12.0572 12.2596 12.2655 12.4779 12.4813 12.8055 12.8061 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 0.3232-0.0000 ( 4293 PWs) bands (ev): -13.7598 -13.7596 -13.3956 -13.3956 -10.3649 -10.3642 -10.3210 -10.3201 -8.5084 -8.5019 -8.3361 -8.3279 -3.5675 -3.5657 -2.2331 -2.2299 -2.2279 -2.2233 -1.0030 -0.9940 -0.6484 -0.6403 0.3005 0.3021 0.8412 0.8509 0.9175 0.9234 1.5492 1.5593 2.3892 2.4017 2.4058 2.4195 2.7312 2.7390 2.9688 2.9790 3.6540 3.6643 3.8338 3.8342 4.3072 4.3082 4.6968 4.6985 5.2945 5.3002 11.8764 11.8799 12.1499 12.1584 12.8271 12.8364 13.2889 13.2909 13.6021 13.6024 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 0.3232 0.2151 ( 4291 PWs) bands (ev): -13.7176 -13.7175 -13.4228 -13.4228 -10.2500 -10.2497 -10.1720 -10.1715 -8.7861 -8.7811 -8.5837 -8.5772 -3.5217 -3.5204 -2.4147 -2.4122 -1.8242 -1.8230 -0.6373 -0.6321 -0.4433 -0.4336 0.4617 0.4649 0.4906 0.4951 0.7051 0.7086 1.5071 1.5103 2.2712 2.2776 2.4699 2.4751 2.6992 2.7026 3.0575 3.0632 3.6310 3.6311 3.9160 3.9164 4.4112 4.4126 4.6021 4.6033 5.2513 5.2559 11.9692 11.9708 12.0456 12.0534 12.3626 12.3692 13.2808 13.2814 13.3608 13.3608 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 0.3232 0.4302 ( 4291 PWs) bands (ev): -13.6144 -13.6143 -13.5017 -13.5016 -9.9065 -9.9058 -9.7520 -9.7511 -9.3675 -9.3650 -9.1557 -9.1523 -3.2740 -3.2733 -2.8356 -2.8345 -1.0186 -1.0152 -0.2784 -0.2774 -0.1656 -0.1652 0.1997 0.2004 0.2953 0.3066 1.0729 1.0795 1.3650 1.3737 2.2018 2.2075 2.2113 2.2132 2.5104 2.5190 3.2246 3.2299 3.4394 3.4474 4.0763 4.0767 4.3474 4.3477 4.7134 4.7142 5.0560 5.0579 11.9706 11.9801 12.0499 12.0505 12.6028 12.6033 12.9479 12.9594 13.0259 13.0308 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 0.5466-0.0000 ( 4299 PWs) bands (ev): -13.6675 -13.6673 -13.4079 -13.4079 -10.8714 -10.8711 -9.9628 -9.9613 -8.5187 -8.5123 -8.3772 -8.3691 -3.3308 -3.3294 -2.1705 -2.1702 -1.4923 -1.4892 -1.2800 -1.2760 -0.9592 -0.9545 0.0649 0.0714 0.6641 0.6665 1.2062 1.2175 1.6538 1.6627 2.2196 2.2299 2.2831 2.2937 2.7339 2.7448 3.0225 3.0272 3.3734 3.3855 3.7410 3.7456 4.3248 4.3259 4.8645 4.8656 5.0592 5.0613 12.2926 12.3057 12.5458 12.5514 12.8664 12.8705 13.0886 13.0946 13.9974 14.0012 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 0.5466 0.2151 ( 4296 PWs) bands (ev): -13.6364 -13.6362 -13.4261 -13.4260 -10.7118 -10.7117 -9.8542 -9.8532 -8.8520 -8.8471 -8.5844 -8.5779 -3.1142 -3.1131 -2.2647 -2.2622 -1.5878 -1.5848 -0.8682 -0.8642 -0.4286 -0.4200 -0.3130 -0.3102 0.7525 0.7578 1.2527 1.2567 1.3522 1.3549 2.0247 2.0257 2.3769 2.3801 2.7287 2.7314 3.1710 3.1758 3.3923 3.3992 3.7996 3.8015 4.3443 4.3456 4.7929 4.7941 4.9889 4.9917 12.0488 12.0594 12.3344 12.3366 12.5624 12.5646 13.2466 13.2484 13.8141 13.8169 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 0.5466 0.4302 ( 4294 PWs) bands (ev): -13.5610 -13.5609 -13.4805 -13.4804 -10.2539 -10.2530 -9.6215 -9.6199 -9.4738 -9.4727 -9.0521 -9.0489 -2.7177 -2.7167 -2.3927 -2.3917 -1.5156 -1.5145 -1.0576 -1.0572 0.0344 0.0372 0.4787 0.4874 0.7750 0.7794 1.0026 1.0035 1.2538 1.2613 1.8954 1.9025 2.2006 2.2072 2.5882 2.5931 3.2051 3.2072 3.3656 3.3698 4.0391 4.0402 4.3398 4.3415 4.6198 4.6208 4.7754 4.7781 12.2003 12.2032 12.4067 12.4161 12.7179 12.7203 13.0208 13.0231 13.3275 13.3343 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 = 0.2000-0.3472 0.0000 ( 4285 PWs) bands (ev): -13.6930 -13.6929 -13.3973 -13.3971 -11.0705 -11.0704 -9.4524 -9.4496 -8.6856 -8.6822 -8.4073 -8.3999 -3.3668 -3.3649 -2.6199 -2.6163 -1.8686 -1.8650 -0.8666 -0.8583 -0.4931 -0.4888 -0.3565 -0.3548 0.5426 0.5440 1.1224 1.1335 1.8426 1.8466 2.4133 2.4179 2.4440 2.4472 2.6424 2.6504 3.0996 3.1054 3.4303 3.4462 3.6237 3.6386 4.5840 4.5868 4.8562 4.8589 5.3035 5.3064 11.9709 11.9752 12.2013 12.2043 12.6988 12.7089 13.2449 13.2491 13.5815 13.5839 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 = 0.2000-0.3472 0.2151 ( 4297 PWs) bands (ev): -13.6576 -13.6575 -13.4184 -13.4181 -10.9198 -10.9197 -9.3744 -9.3721 -9.0319 -9.0289 -8.5070 -8.5008 -3.2250 -3.2220 -2.7016 -2.6985 -1.8246 -1.8215 -0.9017 -0.8974 -0.5481 -0.5435 0.1681 0.1755 0.5936 0.5967 1.3240 1.3302 1.6128 1.6144 2.3386 2.3413 2.3894 2.3916 2.7888 2.7935 3.0721 3.0775 3.4552 3.4577 3.5496 3.5540 4.4592 4.4616 4.8997 4.9018 5.2019 5.2035 12.0956 12.1016 12.4238 12.4265 12.5299 12.5341 12.8656 12.8669 13.3444 13.3460 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 = 0.2000-0.3472 0.4302 ( 4299 PWs) bands (ev): -13.5720 -13.5718 -13.4807 -13.4804 -10.4779 -10.4773 -9.8034 -9.8020 -9.0875 -9.0866 -8.7703 -8.7671 -3.1783 -3.1750 -2.9367 -2.9335 -1.3550 -1.3523 -1.0777 -1.0758 -0.0474 -0.0435 0.7393 0.7412 0.9621 0.9668 1.1252 1.1256 1.3777 1.3807 1.6610 1.6666 2.5469 2.5501 2.8058 2.8085 3.2303 3.2313 3.2637 3.2661 3.8136 3.8164 4.1853 4.1867 4.9723 4.9741 5.0643 5.0654 11.8124 11.8151 12.2380 12.2390 12.6536 12.6583 12.8607 12.8682 13.1028 13.1047 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 = 0.2000-0.1238-0.0000 ( 4290 PWs) bands (ev): -13.7938 -13.7936 -13.3844 -13.3840 -10.9621 -10.9621 -8.9814 -8.9808 -8.7878 -8.7856 -8.6268 -8.6228 -3.4317 -3.4296 -3.0882 -3.0851 -2.4102 -2.4072 -0.6651 -0.6610 -0.2103 -0.2067 0.1187 0.1197 0.1792 0.1796 1.0370 1.0379 1.6673 1.6675 2.4816 2.4828 2.5059 2.5078 2.9779 2.9813 3.2349 3.2362 3.6871 3.6874 3.7955 3.7961 4.5450 4.5457 4.9272 4.9274 5.5064 5.5064 11.3899 11.3906 11.7035 11.7086 12.7799 12.7839 13.0008 13.0008 13.5368 13.5388 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 = 0.2000-0.1238 0.2151 ( 4300 PWs) bands (ev): -13.7463 -13.7461 -13.4151 -13.4148 -10.8281 -10.8280 -9.0980 -9.0979 -8.9270 -8.9264 -8.6645 -8.6630 -3.4694 -3.4671 -3.2831 -3.2805 -2.0527 -2.0503 -0.7934 -0.7907 -0.3422 -0.3392 0.2480 0.2481 0.6845 0.6859 1.4403 1.4412 1.4497 1.4504 2.3387 2.3395 2.6072 2.6102 2.9917 2.9921 3.2361 3.2374 3.5455 3.5471 3.6334 3.6337 4.3796 4.3798 5.0511 5.0513 5.4059 5.4059 11.8351 11.8353 11.9680 11.9733 12.7862 12.7868 12.8196 12.8220 13.1749 13.1753 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 = 0.2000-0.1238 0.4302 ( 4318 PWs) bands (ev): -13.6303 -13.6300 -13.5038 -13.5035 -10.4276 -10.4272 -9.7948 -9.7943 -8.8036 -8.8031 -8.7017 -8.7011 -3.6875 -3.6856 -3.6171 -3.6152 -1.0348 -1.0320 -0.8513 -0.8506 -0.1908 -0.1872 0.4380 0.4384 1.0165 1.0167 1.3341 1.3353 1.4630 1.4643 1.7935 1.7947 2.7694 2.7736 2.8126 2.8146 3.3655 3.3667 3.5110 3.5118 3.7624 3.7628 4.1041 4.1047 5.2299 5.2300 5.3274 5.3276 11.6844 11.6860 11.8059 11.8076 12.4840 12.4903 12.6435 12.6479 12.9294 12.9295 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 0.1994-0.0000 ( 4293 PWs) bands (ev): -13.7175 -13.7175 -13.4121 -13.4120 -10.6033 -10.6029 -10.1426 -10.1416 -8.5085 -8.5021 -8.3501 -8.3420 -3.2921 -3.2907 -2.7272 -2.7253 -1.7398 -1.7369 -1.1439 -1.1349 -0.4724 -0.4682 0.1099 0.1109 0.7100 0.7148 1.1887 1.1967 1.7056 1.7073 1.9002 1.9023 2.5183 2.5218 2.6827 2.6838 3.1395 3.1484 3.3742 3.3809 3.7686 3.7777 4.3921 4.3933 4.7987 4.8009 5.2341 5.2370 12.2225 12.2279 12.3673 12.3729 12.6568 12.6680 13.0152 13.0191 13.7633 13.7656 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 0.1994 0.2151 ( 4296 PWs) bands (ev): -13.6807 -13.6806 -13.4332 -13.4330 -10.4658 -10.4656 -10.0195 -10.0188 -8.8042 -8.7992 -8.5794 -8.5729 -3.2628 -3.2609 -2.6589 -2.6568 -1.5677 -1.5669 -0.8337 -0.8299 -0.2255 -0.2208 0.1943 0.1983 0.5140 0.5154 0.8898 0.8926 1.6322 1.6334 1.9781 1.9790 2.3159 2.3178 2.7822 2.7837 3.2075 3.2096 3.4934 3.4979 3.7084 3.7123 4.4094 4.4108 4.8017 4.8034 5.1829 5.1851 12.1145 12.1181 12.2301 12.2341 12.4408 12.4412 12.9718 12.9766 13.6087 13.6101 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 0.1994 0.4302 ( 4298 PWs) bands (ev): -13.5915 -13.5914 -13.4967 -13.4966 -10.0703 -10.0696 -9.6987 -9.6982 -9.3950 -9.3930 -9.0965 -9.0933 -3.0847 -3.0827 -2.7910 -2.7891 -1.0620 -1.0584 -0.6225 -0.6189 -0.0194 -0.0150 0.3252 0.3279 0.6146 0.6240 0.9482 0.9542 1.3725 1.3771 1.7004 1.7054 2.3851 2.3870 2.7057 2.7095 3.1923 3.1929 3.2841 3.2896 3.9207 3.9229 4.2717 4.2725 4.8788 4.8798 5.0394 5.0402 12.0643 12.0716 12.3053 12.3101 12.7016 12.7065 12.8963 12.9021 13.1768 13.1808 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 0.4228-0.0000 ( 4299 PWs) bands (ev): -13.6675 -13.6673 -13.4079 -13.4079 -10.8714 -10.8711 -9.9628 -9.9613 -8.5187 -8.5123 -8.3772 -8.3691 -3.3308 -3.3294 -2.1705 -2.1702 -1.4923 -1.4892 -1.2800 -1.2760 -0.9592 -0.9545 0.0649 0.0714 0.6641 0.6665 1.2062 1.2175 1.6538 1.6627 2.2196 2.2299 2.2831 2.2937 2.7339 2.7448 3.0225 3.0272 3.3734 3.3855 3.7410 3.7456 4.3248 4.3259 4.8645 4.8656 5.0592 5.0613 12.2926 12.3057 12.5458 12.5514 12.8664 12.8705 13.0886 13.0946 13.9973 14.0011 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 0.4228 0.2151 ( 4296 PWs) bands (ev): -13.6364 -13.6362 -13.4261 -13.4260 -10.7118 -10.7117 -9.8542 -9.8532 -8.8520 -8.8471 -8.5844 -8.5779 -3.1142 -3.1131 -2.2647 -2.2622 -1.5878 -1.5848 -0.8682 -0.8642 -0.4286 -0.4200 -0.3130 -0.3102 0.7525 0.7578 1.2527 1.2567 1.3522 1.3549 2.0247 2.0257 2.3769 2.3801 2.7287 2.7314 3.1710 3.1758 3.3923 3.3992 3.7996 3.8015 4.3443 4.3456 4.7929 4.7941 4.9889 4.9917 12.0488 12.0594 12.3344 12.3366 12.5624 12.5646 13.2466 13.2484 13.8141 13.8169 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 0.4228 0.4302 ( 4294 PWs) bands (ev): -13.5610 -13.5609 -13.4805 -13.4804 -10.2539 -10.2530 -9.6215 -9.6199 -9.4738 -9.4727 -9.0521 -9.0489 -2.7177 -2.7167 -2.3927 -2.3917 -1.5156 -1.5145 -1.0576 -1.0572 0.0344 0.0372 0.4787 0.4874 0.7750 0.7794 1.0026 1.0035 1.2538 1.2613 1.8954 1.9025 2.2006 2.2072 2.5882 2.5931 3.2051 3.2072 3.3656 3.3698 4.0391 4.0402 4.3398 4.3415 4.6198 4.6208 4.7754 4.7781 12.2003 12.2032 12.4067 12.4161 12.7179 12.7203 13.0208 13.0231 13.3275 13.3343 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 0.6463-0.0000 ( 4268 PWs) bands (ev): -13.6020 -13.6019 -13.3949 -13.3949 -11.2965 -11.2965 -9.3843 -9.3814 -8.7133 -8.7099 -8.4257 -8.4181 -3.3532 -3.3526 -1.8052 -1.8012 -1.4835 -1.4830 -1.0156 -1.0122 -0.9574 -0.9507 -0.8141 -0.8065 0.7116 0.7231 0.9592 0.9624 2.0878 2.0891 2.3176 2.3230 2.3671 2.3735 2.6859 2.6893 3.1390 3.1469 3.2181 3.2294 3.3714 3.3782 4.6271 4.6312 4.8254 4.8289 5.2168 5.2206 12.3112 12.3175 12.5249 12.5252 12.9223 12.9273 13.3329 13.3400 13.5239 13.5262 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 0.6463 0.2151 ( 4304 PWs) bands (ev): -13.5780 -13.5779 -13.4102 -13.4102 -11.1257 -11.1255 -9.3015 -9.2993 -9.1010 -9.0984 -8.5225 -8.5163 -2.9278 -2.9275 -2.2144 -2.2106 -1.5461 -1.5457 -1.3978 -1.3964 -0.7604 -0.7576 -0.1192 -0.1104 0.9110 0.9168 1.0677 1.0716 2.0179 2.0200 2.1137 2.1150 2.4242 2.4263 2.8272 2.8284 2.9359 2.9392 3.1732 3.1779 3.5263 3.5296 4.5670 4.5704 4.7575 4.7600 5.0743 5.0770 12.2355 12.2444 12.4809 12.4816 12.8041 12.8046 12.9343 12.9423 13.7974 13.7989 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 0.6463 0.4302 ( 4305 PWs) bands (ev): -13.5191 -13.5191 -13.4549 -13.4548 -10.6326 -10.6320 -9.8915 -9.8901 -9.0735 -9.0733 -8.7746 -8.7716 -2.3933 -2.3917 -2.2215 -2.2209 -2.0655 -2.0652 -1.7702 -1.7701 0.1153 0.1164 0.6637 0.6695 0.9413 0.9421 1.2463 1.2491 1.5118 1.5145 2.0303 2.0410 2.2047 2.2088 2.4896 2.4921 3.1919 3.1923 3.3058 3.3061 3.8267 3.8294 4.2897 4.2918 4.7121 4.7134 4.8379 4.8380 11.9407 11.9430 12.4662 12.4692 12.5751 12.5830 13.0450 13.0539 13.1899 13.1911 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 = 0.4000-0.2476-0.0000 ( 4258 PWs) bands (ev): -13.6198 -13.6197 -13.3872 -13.3870 -11.3577 -11.3577 -8.9662 -8.9658 -8.7943 -8.7929 -8.6297 -8.6272 -3.3993 -3.3981 -1.9910 -1.9851 -1.9124 -1.9077 -1.0465 -1.0391 -0.7831 -0.7772 -0.2227 -0.2214 0.4560 0.4571 0.8340 0.8342 2.2393 2.2424 2.2689 2.2693 2.5017 2.5067 2.5575 2.5577 3.1558 3.1569 3.2303 3.2316 3.5147 3.5156 4.4943 4.4945 5.0959 5.0962 5.3880 5.3881 12.0337 12.0376 12.5076 12.5091 12.6404 12.6405 13.2950 13.2952 13.3547 13.3552 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 = 0.4000-0.2476 0.2151 ( 4305 PWs) bands (ev): -13.5926 -13.5925 -13.4044 -13.4042 -11.1913 -11.1912 -9.1782 -9.1781 -8.9213 -8.9211 -8.6527 -8.6519 -3.0272 -3.0259 -2.2819 -2.2779 -2.1449 -2.1424 -1.2260 -1.2217 -0.6516 -0.6485 0.3233 0.3241 0.7685 0.7699 0.9757 0.9777 2.0743 2.0759 2.3432 2.3433 2.5250 2.5292 2.7055 2.7083 2.8709 2.8746 3.2053 3.2066 3.4738 3.4747 4.4145 4.4145 5.0758 5.0758 5.2049 5.2049 12.2191 12.2245 12.5986 12.5997 12.7334 12.7374 13.0431 13.0451 13.4194 13.4198 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 = 0.4000-0.2476 0.4302 ( 4314 PWs) bands (ev): -13.5264 -13.5263 -13.4546 -13.4544 -10.7072 -10.7069 -9.9714 -9.9710 -8.8147 -8.8145 -8.7106 -8.7102 -2.9107 -2.9091 -2.7541 -2.7520 -1.7889 -1.7884 -1.4325 -1.4312 0.0726 0.0746 0.8922 0.8931 0.9376 0.9393 1.2094 1.2119 1.6750 1.6763 1.7275 1.7281 2.5647 2.5658 2.6254 2.6283 3.1893 3.1901 3.2200 3.2206 3.6858 3.6862 4.1246 4.1253 5.0304 5.0304 5.0331 5.0332 11.9023 11.9045 11.9810 11.9827 12.7740 12.7800 12.8432 12.8477 13.3351 13.3354 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 = 0.4000-0.0241-0.0000 ( 4285 PWs) bands (ev): -13.6930 -13.6929 -13.3973 -13.3971 -11.0705 -11.0704 -9.4524 -9.4496 -8.6856 -8.6822 -8.4073 -8.3999 -3.3668 -3.3649 -2.6199 -2.6163 -1.8686 -1.8650 -0.8666 -0.8583 -0.4931 -0.4888 -0.3565 -0.3548 0.5426 0.5440 1.1224 1.1335 1.8426 1.8466 2.4133 2.4179 2.4440 2.4472 2.6424 2.6504 3.0996 3.1054 3.4303 3.4462 3.6237 3.6386 4.5840 4.5868 4.8562 4.8589 5.3035 5.3064 11.9709 11.9752 12.2013 12.2043 12.6988 12.7089 13.2449 13.2491 13.5815 13.5839 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 = 0.4000-0.0241 0.2151 ( 4297 PWs) bands (ev): -13.6576 -13.6575 -13.4184 -13.4181 -10.9198 -10.9197 -9.3744 -9.3721 -9.0319 -9.0289 -8.5070 -8.5008 -3.2250 -3.2220 -2.7016 -2.6985 -1.8246 -1.8215 -0.9017 -0.8974 -0.5481 -0.5435 0.1681 0.1755 0.5936 0.5967 1.3240 1.3302 1.6128 1.6144 2.3386 2.3413 2.3894 2.3916 2.7888 2.7935 3.0721 3.0775 3.4552 3.4577 3.5496 3.5540 4.4592 4.4616 4.8997 4.9018 5.2019 5.2035 12.0956 12.1016 12.4238 12.4265 12.5299 12.5341 12.8656 12.8669 13.3444 13.3460 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 = 0.4000-0.0241 0.4302 ( 4299 PWs) bands (ev): -13.5720 -13.5718 -13.4807 -13.4804 -10.4779 -10.4773 -9.8034 -9.8020 -9.0875 -9.0866 -8.7703 -8.7671 -3.1783 -3.1750 -2.9367 -2.9335 -1.3550 -1.3523 -1.0777 -1.0758 -0.0474 -0.0435 0.7393 0.7412 0.9621 0.9668 1.1252 1.1256 1.3777 1.3807 1.6610 1.6666 2.5469 2.5501 2.8058 2.8085 3.2303 3.2313 3.2637 3.2661 3.8136 3.8164 4.1853 4.1867 4.9723 4.9741 5.0643 5.0654 11.8124 11.8151 12.2380 12.2390 12.6536 12.6583 12.8607 12.8682 13.1028 13.1047 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 7.0434 ev ! total energy = -193.22989085 Ry Harris-Foulkes estimate = -193.22989085 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.53223528 Ry hartree contribution = 57.94201465 Ry xc contribution = -64.16421184 Ry ewald contribution = -126.47545839 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Si2N2O.save init_run : 8.74s CPU 20.84s WALL ( 1 calls) electrons : 194.07s CPU 198.51s WALL ( 1 calls) Called by init_run: wfcinit : 4.21s CPU 5.27s WALL ( 1 calls) potinit : 0.80s CPU 2.19s WALL ( 1 calls) Called by electrons: c_bands : 166.34s CPU 167.48s WALL ( 14 calls) sum_band : 22.27s CPU 23.48s WALL ( 14 calls) v_of_rho : 0.25s CPU 1.13s WALL ( 15 calls) v_h : 0.04s CPU 0.04s WALL ( 15 calls) v_xc : 0.21s CPU 0.83s WALL ( 15 calls) newd : 4.67s CPU 5.02s WALL ( 15 calls) mix_rho : 0.47s CPU 1.49s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.53s WALL ( 1131 calls) cegterg : 159.43s CPU 160.43s WALL ( 546 calls) Called by sum_band: sum_band:bec : 3.06s CPU 3.20s WALL ( 546 calls) addusdens : 1.35s CPU 1.44s WALL ( 14 calls) Called by *egterg: h_psi : 80.77s CPU 82.87s WALL ( 2246 calls) s_psi : 12.82s CPU 12.89s WALL ( 2246 calls) g_psi : 0.15s CPU 0.15s WALL ( 1661 calls) cdiaghg : 42.17s CPU 41.83s WALL ( 2207 calls) cegterg:over : 12.22s CPU 11.78s WALL ( 1661 calls) cegterg:upda : 1.94s CPU 2.56s WALL ( 1661 calls) cegterg:last : 0.94s CPU 1.12s WALL ( 546 calls) Called by h_psi: h_psi:vloc : 55.07s CPU 56.14s WALL ( 2246 calls) h_psi:vnl : 25.61s CPU 26.47s WALL ( 2246 calls) add_vuspsi : 9.62s CPU 10.30s WALL ( 2246 calls) General routines calbec : 21.58s CPU 21.67s WALL ( 2792 calls) fft : 1.17s CPU 2.95s WALL ( 449 calls) ffts : 0.05s CPU 0.05s WALL ( 116 calls) fftw : 61.30s CPU 62.06s WALL ( 411600 calls) interpolate : 0.24s CPU 0.27s WALL ( 116 calls) Parallel routines fft_scatter : 40.75s CPU 40.03s WALL ( 412165 calls) PWSCF : 3m31.59s CPU 4m 9.14s WALL This run was terminated on: 15: 7:10 26Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=