Program PWSCF v.5.1.1 starts on 5Dec2015 at 4:16: 1 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 1626 715 111 Max 47 28 8 1631 725 116 Sum 2239 1303 379 78195 34641 5463 bravais-lattice index = 14 lattice parameter (alat) = 9.8492 a.u. unit-cell volume = 793.2611 (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)= 9.849179 celldm(2)= 1.000000 celldm(3)= 0.927770 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.446261 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.446261 0.894903 0.000000 ) a(3) = ( 0.000000 0.000000 0.927770 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.498670 -0.000000 ) b(2) = ( 0.000000 1.117440 -0.000000 ) b(3) = ( 0.000000 0.000000 1.077854 ) 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 ) ( 0.4638849 ) 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 0.2155707), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4311415), wk = 0.0160000 k( 4) = ( 0.0000000 0.2234880 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2234880 0.2155707), wk = 0.0320000 k( 6) = ( 0.0000000 0.2234880 0.4311415), wk = 0.0320000 k( 7) = ( 0.0000000 0.4469759 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4469759 0.2155707), wk = 0.0320000 k( 9) = ( 0.0000000 0.4469759 0.4311415), wk = 0.0320000 k( 10) = ( 0.2000000 0.0997340 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0997340 0.2155707), wk = 0.0320000 k( 12) = ( 0.2000000 0.0997340 0.4311415), wk = 0.0320000 k( 13) = ( 0.2000000 0.3232219 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3232219 0.2155707), wk = 0.0320000 k( 15) = ( 0.2000000 0.3232219 0.4311415), wk = 0.0320000 k( 16) = ( 0.2000000 0.5467099 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5467099 0.2155707), wk = 0.0320000 k( 18) = ( 0.2000000 0.5467099 0.4311415), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472419 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3472419 0.2155707), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472419 0.4311415), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1237540 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1237540 0.2155707), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1237540 0.4311415), wk = 0.0320000 k( 25) = ( 0.4000000 0.1994680 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.1994680 0.2155707), wk = 0.0320000 k( 27) = ( 0.4000000 0.1994680 0.4311415), wk = 0.0320000 k( 28) = ( 0.4000000 0.4229559 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4229559 0.2155707), wk = 0.0320000 k( 30) = ( 0.4000000 0.4229559 0.4311415), wk = 0.0320000 k( 31) = ( 0.4000000 0.6464439 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6464439 0.2155707), wk = 0.0320000 k( 33) = ( 0.4000000 0.6464439 0.4311415), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2475080 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2475080 0.2155707), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2475080 0.4311415), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0240200 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0240200 0.2155707), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0240200 0.4311415), 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: 78195 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34641 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 ( 1628) G-vector shells 0.01 Mb ( 837) 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 40.8 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 = 4.1 total cpu time spent up to now is 62.5 secs total energy = -192.97067146 Ry Harris-Foulkes estimate = -194.10314900 Ry estimated scf accuracy < 2.88220626 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 2.0 total cpu time spent up to now is 73.1 secs total energy = -193.10177824 Ry Harris-Foulkes estimate = -193.24139677 Ry estimated scf accuracy < 0.35293115 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.35E-04, avg # of iterations = 4.6 total cpu time spent up to now is 90.4 secs total energy = -193.23272012 Ry Harris-Foulkes estimate = -193.25090042 Ry estimated scf accuracy < 0.08663831 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.6 total cpu time spent up to now is 100.8 secs total energy = -193.21765400 Ry Harris-Foulkes estimate = -193.23532366 Ry estimated scf accuracy < 0.04280909 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.92E-05, avg # of iterations = 4.5 total cpu time spent up to now is 120.2 secs total energy = -193.22377115 Ry Harris-Foulkes estimate = -193.26309539 Ry estimated scf accuracy < 0.09616102 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.92E-05, avg # of iterations = 3.6 total cpu time spent up to now is 133.7 secs total energy = -193.23580696 Ry Harris-Foulkes estimate = -193.23618549 Ry estimated scf accuracy < 0.00339951 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.08E-06, avg # of iterations = 3.9 total cpu time spent up to now is 146.0 secs total energy = -193.23561122 Ry Harris-Foulkes estimate = -193.23620854 Ry estimated scf accuracy < 0.00189782 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.95E-06, avg # of iterations = 2.9 total cpu time spent up to now is 157.5 secs total energy = -193.23566719 Ry Harris-Foulkes estimate = -193.23580167 Ry estimated scf accuracy < 0.00026745 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.57E-07, avg # of iterations = 4.1 total cpu time spent up to now is 173.5 secs total energy = -193.23577934 Ry Harris-Foulkes estimate = -193.23578678 Ry estimated scf accuracy < 0.00002751 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-08, avg # of iterations = 1.1 total cpu time spent up to now is 185.4 secs total energy = -193.23577738 Ry Harris-Foulkes estimate = -193.23578048 Ry estimated scf accuracy < 0.00001244 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-08, avg # of iterations = 2.9 total cpu time spent up to now is 197.9 secs total energy = -193.23577957 Ry Harris-Foulkes estimate = -193.23577986 Ry estimated scf accuracy < 0.00000061 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.2 total cpu time spent up to now is 211.8 secs total energy = -193.23577976 Ry Harris-Foulkes estimate = -193.23577976 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.87E-11, avg # of iterations = 2.8 total cpu time spent up to now is 225.1 secs total energy = -193.23577975 Ry Harris-Foulkes estimate = -193.23577977 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.87E-11, avg # of iterations = 3.2 total cpu time spent up to now is 238.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4319 PWs) bands (ev): -13.9464 -13.9464 -13.4235 -13.4235 -10.7850 -10.7850 -9.0407 -9.0407 -8.8572 -8.8572 -8.7887 -8.7887 -3.6651 -3.6651 -3.3277 -3.3277 -2.8203 -2.8203 -0.6600 -0.6600 -0.0859 -0.0859 -0.0805 -0.0805 0.3063 0.3063 1.0808 1.0808 1.4114 1.4114 2.1384 2.1384 2.4308 2.4308 3.2963 3.2963 3.4558 3.4558 3.8033 3.8033 3.8274 3.8274 4.4332 4.4332 4.7637 4.7637 5.5776 5.5776 10.7508 10.7508 12.1645 12.1645 12.1806 12.1806 13.0510 13.0510 13.5634 13.5634 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 0.2156 ( 4318 PWs) bands (ev): -13.8885 -13.8885 -13.4649 -13.4649 -10.6702 -10.6702 -9.1110 -9.1110 -8.9865 -8.9865 -8.8342 -8.8342 -3.8266 -3.8266 -3.6267 -3.6267 -2.2139 -2.2139 -0.7644 -0.7644 -0.2401 -0.2401 -0.0108 -0.0108 0.8621 0.8621 1.1680 1.1680 1.5340 1.5340 1.9759 1.9759 2.5090 2.5090 3.2531 3.2531 3.3818 3.3818 3.5358 3.5358 3.7623 3.7623 4.3525 4.3525 4.8984 4.8984 5.5317 5.5317 11.2230 11.2230 12.1463 12.1463 12.6637 12.6637 12.9547 12.9548 12.9719 12.9719 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 0.4311 ( 4328 PWs) bands (ev): -13.7443 -13.7443 -13.5821 -13.5821 -10.3207 -10.3207 -9.7535 -9.7535 -8.8753 -8.8753 -8.8144 -8.8144 -4.0792 -4.0792 -4.0337 -4.0337 -0.8068 -0.8068 -0.7241 -0.7241 -0.4921 -0.4921 0.1225 0.1225 0.7922 0.7922 1.1538 1.1538 1.6939 1.6939 1.9914 1.9914 2.5119 2.5119 2.5867 2.5867 3.5086 3.5086 3.6489 3.6489 3.8578 3.8578 4.1853 4.1853 5.2007 5.2007 5.4402 5.4402 11.6753 11.6753 11.7735 11.7735 12.0692 12.0692 12.0820 12.0820 12.6573 12.6573 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 ( 4320 PWs) bands (ev): -13.8905 -13.8905 -13.4302 -13.4301 -10.7678 -10.7675 -9.6479 -9.6451 -8.7368 -8.7333 -8.4826 -8.4748 -3.7056 -3.7042 -3.0522 -3.0501 -2.4771 -2.4762 -0.7830 -0.7749 -0.2052 -0.2013 -0.0761 -0.0750 0.2140 0.2175 1.3530 1.3605 1.4927 1.5036 2.0172 2.0265 2.4416 2.4478 3.0331 3.0392 3.2746 3.2782 3.5459 3.5577 3.7295 3.7427 4.4680 4.4696 4.7007 4.7033 5.4449 5.4485 11.2592 11.2599 12.0454 12.0498 12.5655 12.5688 13.1281 13.1340 13.4734 13.4799 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 0.2156 ( 4319 PWs) bands (ev): -13.8387 -13.8386 -13.4659 -13.4657 -10.6471 -10.6469 -9.5400 -9.5379 -9.0519 -9.0492 -8.5820 -8.5755 -3.8145 -3.8125 -3.1420 -3.1396 -2.0764 -2.0753 -0.7472 -0.7438 -0.2349 -0.2317 0.0501 0.0525 0.4879 0.4944 1.0909 1.0948 1.7496 1.7540 1.9364 1.9384 2.5093 2.5144 2.9606 2.9631 3.1500 3.1549 3.5366 3.5408 3.6813 3.6876 4.3722 4.3736 4.8162 4.8184 5.3967 5.3994 11.6418 11.6422 12.1153 12.1201 12.4358 12.4378 12.8612 12.8643 13.0099 13.0128 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 0.4311 ( 4321 PWs) bands (ev): -13.7104 -13.7102 -13.5677 -13.5676 -10.2841 -10.2837 -9.7091 -9.7078 -9.2297 -9.2288 -8.8648 -8.8616 -3.8451 -3.8432 -3.5541 -3.5523 -0.9132 -0.9087 -0.6781 -0.6762 -0.3335 -0.3301 0.1334 0.1351 0.6859 0.6883 1.1345 1.1406 1.4159 1.4201 1.9036 1.9054 2.5072 2.5123 2.6450 2.6526 3.2980 3.3037 3.4667 3.4743 3.8507 3.8545 4.1746 4.1763 5.0644 5.0658 5.2838 5.2842 11.6616 11.6641 12.0207 12.0249 12.2329 12.2377 12.4403 12.4443 12.7014 12.7021 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 0.4470-0.0000 ( 4307 PWs) bands (ev): -13.7832 -13.7832 -13.4540 -13.4539 -10.6806 -10.6801 -10.2132 -10.2119 -8.5892 -8.5827 -8.4316 -8.4233 -3.4200 -3.4188 -2.8823 -2.8804 -1.7755 -1.7726 -1.2275 -1.2183 -0.4487 -0.4446 0.0293 0.0302 0.6399 0.6452 1.1566 1.1665 1.6598 1.6621 1.7695 1.7715 2.4280 2.4331 2.5984 2.5992 3.0930 3.1018 3.3101 3.3167 3.6461 3.6556 4.2786 4.2795 4.7772 4.7802 5.1848 5.1886 12.2317 12.2364 12.4208 12.4264 12.7056 12.7164 12.9764 12.9823 13.7151 13.7167 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 0.4470 0.2156 ( 4316 PWs) bands (ev): -13.7444 -13.7443 -13.4775 -13.4774 -10.5430 -10.5427 -10.0908 -10.0898 -8.8837 -8.8786 -8.6603 -8.6537 -3.3735 -3.3716 -2.8003 -2.7983 -1.6229 -1.6220 -0.9251 -0.9206 -0.2333 -0.2280 0.1146 0.1195 0.4463 0.4475 0.8435 0.8465 1.5800 1.5811 1.8438 1.8453 2.2524 2.2546 2.6858 2.6879 3.1694 3.1726 3.4545 3.4583 3.5943 3.5980 4.3158 4.3171 4.7610 4.7632 5.1334 5.1363 12.1393 12.1422 12.2116 12.2135 12.4647 12.4663 12.9857 12.9905 13.5751 13.5760 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 0.4470 0.4311 ( 4321 PWs) bands (ev): -13.6498 -13.6496 -13.5475 -13.5473 -10.1471 -10.1465 -9.7717 -9.7711 -9.4736 -9.4716 -9.1747 -9.1714 -3.1819 -3.1798 -2.8981 -2.8963 -1.1316 -1.1279 -0.7163 -0.7124 -0.1081 -0.1040 0.2253 0.2282 0.5929 0.6026 0.8601 0.8670 1.2845 1.2901 1.5738 1.5790 2.3419 2.3442 2.6344 2.6382 3.1743 3.1748 3.2543 3.2598 3.8515 3.8541 4.2124 4.2131 4.8076 4.8087 4.9784 4.9794 12.0797 12.0872 12.2678 12.2744 12.6186 12.6226 12.9305 12.9368 13.1489 13.1534 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 ( 4320 PWs) bands (ev): -13.8905 -13.8905 -13.4302 -13.4301 -10.7678 -10.7675 -9.6479 -9.6451 -8.7368 -8.7333 -8.4826 -8.4748 -3.7056 -3.7042 -3.0522 -3.0501 -2.4771 -2.4762 -0.7830 -0.7749 -0.2052 -0.2013 -0.0761 -0.0750 0.2140 0.2175 1.3530 1.3605 1.4927 1.5036 2.0172 2.0265 2.4416 2.4478 3.0331 3.0392 3.2746 3.2782 3.5459 3.5577 3.7295 3.7427 4.4680 4.4696 4.7007 4.7033 5.4449 5.4485 11.2592 11.2599 12.0454 12.0498 12.5655 12.5688 13.1281 13.1340 13.4734 13.4799 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 0.2156 ( 4319 PWs) bands (ev): -13.8387 -13.8386 -13.4659 -13.4657 -10.6471 -10.6469 -9.5400 -9.5379 -9.0519 -9.0492 -8.5820 -8.5755 -3.8145 -3.8125 -3.1420 -3.1396 -2.0764 -2.0753 -0.7472 -0.7438 -0.2349 -0.2317 0.0501 0.0525 0.4879 0.4944 1.0909 1.0948 1.7496 1.7540 1.9364 1.9384 2.5093 2.5144 2.9606 2.9631 3.1500 3.1549 3.5366 3.5408 3.6813 3.6876 4.3722 4.3736 4.8162 4.8184 5.3967 5.3994 11.6418 11.6422 12.1153 12.1201 12.4358 12.4378 12.8612 12.8643 13.0100 13.0128 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 0.4311 ( 4321 PWs) bands (ev): -13.7104 -13.7102 -13.5677 -13.5676 -10.2841 -10.2837 -9.7091 -9.7078 -9.2297 -9.2288 -8.8648 -8.8616 -3.8451 -3.8432 -3.5541 -3.5523 -0.9132 -0.9087 -0.6781 -0.6762 -0.3335 -0.3301 0.1334 0.1351 0.6859 0.6883 1.1345 1.1406 1.4159 1.4201 1.9036 1.9054 2.5072 2.5123 2.6450 2.6526 3.2980 3.3037 3.4667 3.4743 3.8507 3.8545 4.1746 4.1763 5.0644 5.0658 5.2838 5.2842 11.6616 11.6641 12.0207 12.0249 12.2329 12.2377 12.4403 12.4443 12.7014 12.7020 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 ( 4313 PWs) bands (ev): -13.8245 -13.8244 -13.4373 -13.4373 -10.4331 -10.4323 -10.4034 -10.4022 -8.5947 -8.5882 -8.4150 -8.4066 -3.7111 -3.7095 -2.3207 -2.3162 -2.3000 -2.2973 -1.0883 -1.0792 -0.6367 -0.6284 0.2309 0.2332 0.8213 0.8276 0.8388 0.8499 1.4623 1.4748 2.2084 2.2215 2.3329 2.3470 2.6811 2.6889 2.9504 2.9608 3.5699 3.5800 3.7188 3.7192 4.2052 4.2070 4.6043 4.6061 5.3034 5.3096 11.9016 11.9041 12.2107 12.2201 12.8889 12.8978 13.3012 13.3029 13.5364 13.5369 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 0.2156 ( 4317 PWs) bands (ev): -13.7805 -13.7804 -13.4670 -13.4670 -10.3187 -10.3182 -10.2544 -10.2537 -8.8684 -8.8634 -8.6641 -8.6575 -3.6484 -3.6474 -2.4888 -2.4868 -1.9185 -1.9172 -0.7406 -0.7355 -0.4483 -0.4386 0.4057 0.4095 0.4784 0.4828 0.5863 0.5900 1.4309 1.4345 2.2336 2.2407 2.2976 2.3034 2.6124 2.6160 3.0352 3.0416 3.5754 3.5756 3.8012 3.8017 4.3224 4.3242 4.5235 4.5247 5.2423 5.2475 11.9894 11.9900 12.1053 12.1128 12.3864 12.3920 13.2325 13.2337 13.3268 13.3273 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 0.4311 ( 4311 PWs) bands (ev): -13.6721 -13.6720 -13.5522 -13.5521 -9.9771 -9.9765 -9.8345 -9.8338 -9.4430 -9.4404 -9.2378 -9.2345 -3.3767 -3.3764 -2.9220 -2.9213 -1.0968 -1.0931 -0.3434 -0.3420 -0.2773 -0.2768 0.1000 0.1009 0.2805 0.2918 0.9950 1.0022 1.2492 1.2582 2.0532 2.0570 2.1745 2.1825 2.4581 2.4671 3.2015 3.2070 3.4141 3.4216 3.9847 3.9852 4.2784 4.2788 4.6379 4.6384 5.0078 5.0102 11.9960 12.0049 12.0667 12.0677 12.5841 12.5847 12.9368 12.9480 13.0055 13.0096 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 0.5467-0.0000 ( 4315 PWs) bands (ev): -13.7337 -13.7336 -13.4505 -13.4504 -10.9517 -10.9512 -10.0279 -10.0262 -8.5867 -8.5802 -8.4612 -8.4529 -3.5388 -3.5374 -2.2832 -2.2824 -1.5668 -1.5625 -1.3235 -1.3197 -0.9662 -0.9615 0.0211 0.0276 0.6272 0.6303 1.1211 1.1337 1.6051 1.6151 2.1486 2.1562 2.2273 2.2339 2.6080 2.6189 2.9546 2.9591 3.3321 3.3433 3.6189 3.6234 4.2043 4.2055 4.8460 4.8476 5.0355 5.0401 12.2604 12.2737 12.6124 12.6174 12.8246 12.8274 13.0700 13.0764 13.9273 13.9292 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 0.5467 0.2156 ( 4313 PWs) bands (ev): -13.7007 -13.7006 -13.4711 -13.4711 -10.7919 -10.7917 -9.9200 -9.9188 -8.9240 -8.9190 -8.6651 -8.6584 -3.2950 -3.2939 -2.3756 -2.3730 -1.6582 -1.6549 -0.9191 -0.9154 -0.4939 -0.4855 -0.3518 -0.3487 0.7158 0.7220 1.1812 1.1857 1.2899 1.2924 1.9678 1.9689 2.2700 2.2730 2.6211 2.6233 3.1278 3.1327 3.3608 3.3676 3.6969 3.6984 4.2388 4.2402 4.7594 4.7612 4.9634 4.9677 12.0521 12.0632 12.2964 12.2989 12.6322 12.6352 13.1904 13.1918 13.7159 13.7188 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 0.5467 0.4311 ( 4320 PWs) bands (ev): -13.6199 -13.6197 -13.5319 -13.5318 -10.3330 -10.3322 -9.6940 -9.6924 -9.5466 -9.5456 -9.1260 -9.1227 -2.8533 -2.8522 -2.5125 -2.5115 -1.5802 -1.5789 -1.1250 -1.1244 -0.0620 -0.0592 0.3990 0.4080 0.6848 0.6895 0.9329 0.9346 1.1975 1.2060 1.8024 1.8103 2.1519 2.1584 2.5120 2.5167 3.1799 3.1819 3.3394 3.3427 3.9749 3.9758 4.2793 4.2811 4.5564 4.5577 4.7287 4.7317 12.1775 12.1808 12.3741 12.3851 12.7049 12.7069 13.0417 13.0446 13.2915 13.2992 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 ( 4314 PWs) bands (ev): -13.7572 -13.7572 -13.4417 -13.4414 -11.1481 -11.1479 -9.5156 -9.5124 -8.7552 -8.7518 -8.4988 -8.4909 -3.5478 -3.5457 -2.7316 -2.7282 -1.8609 -1.8571 -1.0117 -1.0027 -0.5279 -0.5235 -0.4453 -0.4427 0.5495 0.5515 0.9866 0.9987 1.8207 1.8252 2.3410 2.3440 2.4064 2.4078 2.5675 2.5747 2.9805 2.9875 3.3912 3.4074 3.5320 3.5476 4.5486 4.5511 4.8319 4.8353 5.2420 5.2450 11.8973 11.9035 12.1799 12.1827 12.6358 12.6434 13.1656 13.1717 13.5208 13.5245 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 0.2156 ( 4312 PWs) bands (ev): -13.7202 -13.7201 -13.4648 -13.4646 -10.9972 -10.9971 -9.4392 -9.4367 -9.1044 -9.1014 -8.5944 -8.5879 -3.3470 -3.3443 -2.8387 -2.8357 -1.8764 -1.8732 -1.0218 -1.0176 -0.6099 -0.6057 0.0774 0.0851 0.5921 0.5959 1.2109 1.2175 1.5954 1.5973 2.2208 2.2238 2.3495 2.3520 2.6988 2.7042 3.0228 3.0288 3.3947 3.4028 3.4872 3.4969 4.4248 4.4273 4.8594 4.8617 5.1565 5.1581 12.0091 12.0162 12.3718 12.3751 12.5433 12.5472 12.7918 12.7934 13.2524 13.2538 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 0.4311 ( 4319 PWs) bands (ev): -13.6300 -13.6299 -13.5325 -13.5322 -10.5548 -10.5543 -9.8788 -9.8774 -9.1577 -9.1566 -8.8486 -8.8453 -3.2592 -3.2557 -3.0368 -3.0334 -1.4877 -1.4851 -1.2071 -1.2053 -0.1307 -0.1270 0.6558 0.6585 0.8575 0.8616 1.1153 1.1160 1.3107 1.3124 1.5545 1.5622 2.5171 2.5200 2.7427 2.7457 3.2121 3.2132 3.2328 3.2355 3.7590 3.7622 4.1446 4.1460 4.9177 4.9196 5.0187 5.0199 11.7951 11.7972 12.1782 12.1793 12.5453 12.5510 12.7559 12.7638 13.0641 13.0660 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 ( 4314 PWs) bands (ev): -13.8564 -13.8563 -13.4278 -13.4274 -11.0373 -11.0371 -9.0107 -9.0098 -8.8891 -8.8865 -8.7445 -8.7402 -3.5395 -3.5373 -3.2030 -3.1999 -2.4029 -2.3995 -0.8174 -0.8134 -0.3809 -0.3774 0.1033 0.1035 0.2218 0.2220 0.8522 0.8534 1.6641 1.6644 2.3984 2.3991 2.4250 2.4272 2.9137 2.9155 3.1658 3.1659 3.6427 3.6432 3.6884 3.6891 4.5042 4.5051 4.9167 4.9168 5.4546 5.4547 11.3628 11.3632 11.6290 11.6345 12.6762 12.6793 13.0691 13.0698 13.3897 13.3907 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 0.2156 ( 4314 PWs) bands (ev): -13.8074 -13.8073 -13.4606 -13.4602 -10.9033 -10.9033 -9.1778 -9.1777 -8.9648 -8.9641 -8.7925 -8.7908 -3.5243 -3.5221 -3.3923 -3.3897 -2.1345 -2.1319 -0.9382 -0.9356 -0.4444 -0.4412 0.2755 0.2758 0.5941 0.5950 1.2725 1.2736 1.4414 1.4415 2.2374 2.2380 2.5642 2.5672 2.8793 2.8794 3.2063 3.2078 3.4652 3.4665 3.5963 3.5968 4.3343 4.3347 5.0264 5.0265 5.3715 5.3717 11.7731 11.7734 11.8627 11.8683 12.8277 12.8277 12.8318 12.8353 13.0862 13.0873 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 0.4311 ( 4335 PWs) bands (ev): -13.6870 -13.6868 -13.5545 -13.5542 -10.5034 -10.5032 -9.8721 -9.8717 -8.8671 -8.8664 -8.8013 -8.8005 -3.7402 -3.7384 -3.7032 -3.7012 -1.1861 -1.1833 -0.9869 -0.9864 -0.2822 -0.2786 0.3998 0.4003 1.0170 1.0172 1.2813 1.2823 1.3404 1.3416 1.6206 1.6218 2.7472 2.7508 2.7581 2.7597 3.3547 3.3557 3.4879 3.4889 3.6791 3.6794 4.0484 4.0488 5.1868 5.1868 5.2902 5.2905 11.7097 11.7116 11.7327 11.7342 12.3782 12.3862 12.5045 12.5114 12.8416 12.8432 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 0.1995-0.0000 ( 4307 PWs) bands (ev): -13.7832 -13.7832 -13.4540 -13.4539 -10.6806 -10.6801 -10.2132 -10.2119 -8.5892 -8.5827 -8.4316 -8.4233 -3.4200 -3.4188 -2.8823 -2.8804 -1.7755 -1.7726 -1.2275 -1.2183 -0.4487 -0.4446 0.0293 0.0302 0.6399 0.6452 1.1566 1.1665 1.6598 1.6621 1.7695 1.7715 2.4280 2.4331 2.5984 2.5992 3.0930 3.1018 3.3101 3.3167 3.6461 3.6556 4.2786 4.2795 4.7772 4.7802 5.1848 5.1886 12.2317 12.2364 12.4208 12.4264 12.7056 12.7164 12.9764 12.9823 13.7151 13.7167 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 0.1995 0.2156 ( 4316 PWs) bands (ev): -13.7444 -13.7443 -13.4775 -13.4774 -10.5430 -10.5427 -10.0908 -10.0898 -8.8837 -8.8786 -8.6603 -8.6537 -3.3735 -3.3716 -2.8003 -2.7983 -1.6229 -1.6220 -0.9251 -0.9206 -0.2333 -0.2280 0.1146 0.1195 0.4463 0.4475 0.8435 0.8465 1.5800 1.5811 1.8438 1.8453 2.2524 2.2546 2.6858 2.6879 3.1694 3.1726 3.4545 3.4583 3.5943 3.5980 4.3158 4.3171 4.7610 4.7632 5.1334 5.1363 12.1393 12.1422 12.2116 12.2135 12.4647 12.4663 12.9857 12.9905 13.5750 13.5760 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 0.1995 0.4311 ( 4321 PWs) bands (ev): -13.6498 -13.6496 -13.5475 -13.5473 -10.1471 -10.1465 -9.7717 -9.7711 -9.4736 -9.4716 -9.1747 -9.1714 -3.1819 -3.1798 -2.8981 -2.8963 -1.1316 -1.1279 -0.7163 -0.7124 -0.1081 -0.1040 0.2253 0.2282 0.5929 0.6026 0.8601 0.8670 1.2845 1.2901 1.5738 1.5790 2.3419 2.3442 2.6344 2.6382 3.1743 3.1748 3.2543 3.2598 3.8515 3.8541 4.2124 4.2131 4.8076 4.8087 4.9784 4.9794 12.0797 12.0872 12.2678 12.2744 12.6186 12.6226 12.9305 12.9368 13.1489 13.1534 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 0.4230-0.0000 ( 4315 PWs) bands (ev): -13.7337 -13.7336 -13.4505 -13.4504 -10.9517 -10.9512 -10.0279 -10.0262 -8.5867 -8.5802 -8.4612 -8.4529 -3.5388 -3.5374 -2.2832 -2.2824 -1.5668 -1.5625 -1.3235 -1.3197 -0.9662 -0.9615 0.0211 0.0276 0.6272 0.6303 1.1211 1.1337 1.6051 1.6151 2.1486 2.1562 2.2273 2.2339 2.6080 2.6189 2.9546 2.9591 3.3321 3.3433 3.6189 3.6234 4.2043 4.2055 4.8460 4.8476 5.0355 5.0401 12.2604 12.2737 12.6124 12.6174 12.8246 12.8274 13.0700 13.0764 13.9272 13.9292 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 0.4230 0.2156 ( 4313 PWs) bands (ev): -13.7007 -13.7006 -13.4711 -13.4711 -10.7919 -10.7917 -9.9200 -9.9188 -8.9240 -8.9190 -8.6651 -8.6584 -3.2950 -3.2939 -2.3756 -2.3730 -1.6582 -1.6549 -0.9191 -0.9154 -0.4939 -0.4855 -0.3518 -0.3487 0.7158 0.7220 1.1812 1.1857 1.2899 1.2924 1.9678 1.9689 2.2700 2.2730 2.6211 2.6233 3.1278 3.1327 3.3608 3.3676 3.6969 3.6984 4.2388 4.2402 4.7594 4.7612 4.9634 4.9677 12.0521 12.0632 12.2964 12.2989 12.6322 12.6352 13.1904 13.1918 13.7159 13.7188 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 0.4230 0.4311 ( 4320 PWs) bands (ev): -13.6199 -13.6197 -13.5319 -13.5318 -10.3330 -10.3322 -9.6940 -9.6924 -9.5466 -9.5456 -9.1260 -9.1227 -2.8533 -2.8522 -2.5125 -2.5115 -1.5802 -1.5789 -1.1250 -1.1244 -0.0620 -0.0592 0.3990 0.4080 0.6848 0.6895 0.9329 0.9346 1.1975 1.2060 1.8024 1.8103 2.1519 2.1584 2.5120 2.5167 3.1799 3.1819 3.3394 3.3427 3.9749 3.9758 4.2793 4.2811 4.5564 4.5577 4.7287 4.7317 12.1775 12.1808 12.3741 12.3851 12.7049 12.7069 13.0417 13.0446 13.2915 13.2992 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 0.6464-0.0000 ( 4292 PWs) bands (ev): -13.6670 -13.6669 -13.4408 -13.4407 -11.3759 -11.3758 -9.4408 -9.4374 -8.7712 -8.7677 -8.5141 -8.5060 -3.6128 -3.6120 -1.8001 -1.7955 -1.6437 -1.6434 -1.0132 -1.0099 -0.9824 -0.9762 -0.9503 -0.9424 0.5831 0.5957 0.9833 0.9871 1.9928 1.9943 2.2697 2.2759 2.3883 2.3969 2.6213 2.6273 2.9667 2.9770 3.1869 3.1913 3.2988 3.3006 4.7124 4.7168 4.7274 4.7312 5.1380 5.1418 12.1642 12.1719 12.4289 12.4296 12.8347 12.8394 13.3258 13.3322 13.5205 13.5235 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 0.6464 0.2156 ( 4328 PWs) bands (ev): -13.6414 -13.6413 -13.4580 -13.4580 -11.2046 -11.2046 -9.3597 -9.3571 -9.1661 -9.1635 -8.6061 -8.5996 -3.1742 -3.1739 -2.2458 -2.2417 -1.7051 -1.7048 -1.4539 -1.4532 -0.7769 -0.7746 -0.2149 -0.2055 0.8070 0.8135 1.0854 1.0898 1.9396 1.9420 2.1106 2.1119 2.3441 2.3466 2.6889 2.6901 2.8875 2.8928 3.1434 3.1450 3.4721 3.4741 4.6194 4.6232 4.6687 4.6713 5.0119 5.0146 12.1307 12.1400 12.4096 12.4100 12.8150 12.8194 12.8219 12.8249 13.6992 13.7003 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 0.6464 0.4311 ( 4327 PWs) bands (ev): -13.5781 -13.5780 -13.5078 -13.5078 -10.7101 -10.7096 -9.9650 -9.9637 -9.1372 -9.1368 -8.8476 -8.8446 -2.4433 -2.4416 -2.4249 -2.4241 -2.1245 -2.1244 -1.9373 -1.9372 0.0315 0.0326 0.5614 0.5675 0.8462 0.8469 1.1277 1.1312 1.5542 1.5583 2.0198 2.0300 2.1443 2.1484 2.4058 2.4081 3.1625 3.1625 3.2614 3.2619 3.8090 3.8121 4.2930 4.2956 4.6419 4.6433 4.7793 4.7794 11.9047 11.9065 12.4226 12.4259 12.4563 12.4640 12.9170 12.9267 13.1770 13.1783 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 = 0.4000-0.2475-0.0000 ( 4286 PWs) bands (ev): -13.6832 -13.6832 -13.4343 -13.4341 -11.4362 -11.4362 -8.9839 -8.9835 -8.8614 -8.8589 -8.7516 -8.7479 -3.6426 -3.6413 -2.1139 -2.1079 -1.8618 -1.8568 -1.1907 -1.1832 -0.8349 -0.8285 -0.2873 -0.2860 0.2754 0.2768 0.8825 0.8826 2.1446 2.1474 2.2050 2.2052 2.5055 2.5106 2.5441 2.5444 3.0014 3.0027 3.2113 3.2129 3.4210 3.4219 4.5801 4.5802 5.0487 5.0492 5.2925 5.2926 11.8446 11.8491 12.4778 12.4779 12.5312 12.5323 13.1233 13.1245 13.1554 13.1565 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 = 0.4000-0.2475 0.2156 ( 4329 PWs) bands (ev): -13.6547 -13.6546 -13.4533 -13.4531 -11.2694 -11.2694 -9.2441 -9.2441 -8.9476 -8.9473 -8.7698 -8.7689 -3.2311 -3.2298 -2.3949 -2.3909 -2.1729 -2.1704 -1.3793 -1.3751 -0.6873 -0.6842 0.2429 0.2435 0.6389 0.6395 0.9922 0.9935 2.0378 2.0399 2.2728 2.2730 2.5067 2.5115 2.6196 2.6225 2.7503 2.7538 3.1897 3.1913 3.4293 3.4299 4.4636 4.4636 5.0297 5.0300 5.1326 5.1328 12.0477 12.0534 12.5184 12.5186 12.5998 12.6035 13.0585 13.0610 13.2403 13.2415 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 = 0.4000-0.2475 0.4311 ( 4324 PWs) bands (ev): -13.5848 -13.5847 -13.5079 -13.5077 -10.7840 -10.7838 -10.0447 -10.0444 -8.8662 -8.8659 -8.7976 -8.7972 -2.9845 -2.9828 -2.8435 -2.8414 -1.9668 -1.9663 -1.5954 -1.5941 -0.0070 -0.0050 0.7810 0.7817 0.8322 0.8337 1.1277 1.1296 1.6414 1.6423 1.7555 1.7565 2.5018 2.5031 2.5825 2.5857 3.1299 3.1307 3.2086 3.2095 3.6786 3.6790 4.1269 4.1274 4.9773 4.9777 4.9796 4.9798 11.9014 11.9036 11.9119 11.9136 12.5760 12.5826 12.6673 12.6726 13.2679 13.2692 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 = 0.4000-0.0240-0.0000 ( 4314 PWs) bands (ev): -13.7572 -13.7572 -13.4417 -13.4414 -11.1481 -11.1479 -9.5156 -9.5124 -8.7552 -8.7518 -8.4988 -8.4909 -3.5478 -3.5457 -2.7316 -2.7282 -1.8609 -1.8571 -1.0117 -1.0027 -0.5279 -0.5235 -0.4453 -0.4427 0.5495 0.5515 0.9866 0.9987 1.8207 1.8252 2.3410 2.3440 2.4064 2.4078 2.5675 2.5747 2.9805 2.9875 3.3912 3.4074 3.5320 3.5476 4.5486 4.5511 4.8319 4.8353 5.2420 5.2450 11.8973 11.9035 12.1799 12.1827 12.6358 12.6434 13.1656 13.1717 13.5208 13.5245 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 = 0.4000-0.0240 0.2156 ( 4312 PWs) bands (ev): -13.7202 -13.7201 -13.4648 -13.4646 -10.9972 -10.9971 -9.4392 -9.4367 -9.1044 -9.1014 -8.5944 -8.5879 -3.3470 -3.3443 -2.8387 -2.8357 -1.8764 -1.8732 -1.0218 -1.0176 -0.6099 -0.6057 0.0774 0.0851 0.5921 0.5959 1.2109 1.2175 1.5954 1.5973 2.2208 2.2238 2.3495 2.3520 2.6988 2.7042 3.0228 3.0288 3.3947 3.4028 3.4872 3.4969 4.4248 4.4273 4.8594 4.8617 5.1564 5.1581 12.0091 12.0162 12.3718 12.3751 12.5433 12.5472 12.7918 12.7934 13.2524 13.2538 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 = 0.4000-0.0240 0.4311 ( 4319 PWs) bands (ev): -13.6300 -13.6299 -13.5325 -13.5322 -10.5548 -10.5543 -9.8788 -9.8774 -9.1577 -9.1566 -8.8486 -8.8453 -3.2592 -3.2557 -3.0368 -3.0334 -1.4877 -1.4851 -1.2071 -1.2053 -0.1307 -0.1270 0.6558 0.6585 0.8575 0.8616 1.1153 1.1160 1.3107 1.3124 1.5545 1.5622 2.5171 2.5200 2.7427 2.7457 3.2121 3.2132 3.2328 3.2355 3.7590 3.7622 4.1446 4.1460 4.9177 4.9196 5.0187 5.0199 11.7951 11.7972 12.1782 12.1793 12.5453 12.5510 12.7559 12.7638 13.0641 13.0660 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 6.9739 ev ! total energy = -193.23577976 Ry Harris-Foulkes estimate = -193.23577976 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.68641771 Ry hartree contribution = 58.91847078 Ry xc contribution = -64.20187304 Ry ewald contribution = -125.26595979 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Si2N2O.save init_run : 10.52s CPU 22.23s WALL ( 1 calls) electrons : 193.32s CPU 197.72s WALL ( 1 calls) Called by init_run: wfcinit : 4.22s CPU 5.03s WALL ( 1 calls) potinit : 0.32s CPU 1.72s WALL ( 1 calls) Called by electrons: c_bands : 165.64s CPU 166.90s WALL ( 14 calls) sum_band : 22.35s CPU 23.18s WALL ( 14 calls) v_of_rho : 0.23s CPU 1.20s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.21s CPU 0.79s WALL ( 15 calls) newd : 4.89s CPU 4.96s WALL ( 15 calls) mix_rho : 0.40s CPU 1.59s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.48s WALL ( 1131 calls) cegterg : 158.73s CPU 159.79s WALL ( 546 calls) Called by sum_band: sum_band:bec : 3.04s CPU 3.19s WALL ( 546 calls) addusdens : 1.37s CPU 1.46s WALL ( 14 calls) Called by *egterg: h_psi : 80.25s CPU 82.24s WALL ( 2356 calls) s_psi : 12.68s CPU 12.82s WALL ( 2356 calls) g_psi : 0.13s CPU 0.15s WALL ( 1771 calls) cdiaghg : 42.38s CPU 42.03s WALL ( 2317 calls) cegterg:over : 11.91s CPU 11.38s WALL ( 1771 calls) cegterg:upda : 1.95s CPU 2.62s WALL ( 1771 calls) cegterg:last : 0.92s CPU 1.12s WALL ( 546 calls) Called by h_psi: h_psi:vloc : 54.50s CPU 55.58s WALL ( 2356 calls) h_psi:vnl : 25.66s CPU 26.46s WALL ( 2356 calls) add_vuspsi : 9.45s CPU 10.16s WALL ( 2356 calls) General routines calbec : 21.92s CPU 21.87s WALL ( 2902 calls) fft : 0.60s CPU 1.45s WALL ( 449 calls) ffts : 0.04s CPU 0.06s WALL ( 116 calls) fftw : 60.61s CPU 61.43s WALL ( 413596 calls) interpolate : 0.14s CPU 0.17s WALL ( 116 calls) Parallel routines fft_scatter : 39.74s CPU 39.39s WALL ( 414161 calls) PWSCF : 3m32.16s CPU 4m 5.89s WALL This run was terminated on: 4:20: 6 5Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=