Program PWSCF v.5.1.1 starts on 22Nov2015 at 1:58: 8 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 45 26 7 1591 690 109 Max 46 27 8 1596 713 114 Sum 2203 1287 379 76523 33773 5379 bravais-lattice index = 14 lattice parameter (alat) = 9.7813 a.u. unit-cell volume = 777.6397 (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)= 9.781279 celldm(2)= 1.000000 celldm(3)= 0.928897 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.446889 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.446889 0.894590 0.000000 ) a(3) = ( 0.000000 0.000000 0.928897 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.499546 -0.000000 ) b(2) = ( 0.000000 1.117831 -0.000000 ) b(3) = ( 0.000000 0.000000 1.076545 ) 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 ) ( 0.4644486 ) 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 0.2153091), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4306182), wk = 0.0160000 k( 4) = ( 0.0000000 0.2235662 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2235662 0.2153091), wk = 0.0320000 k( 6) = ( 0.0000000 0.2235662 0.4306182), wk = 0.0320000 k( 7) = ( 0.0000000 0.4471324 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4471324 0.2153091), wk = 0.0320000 k( 9) = ( 0.0000000 0.4471324 0.4306182), wk = 0.0320000 k( 10) = ( 0.2000000 0.0999092 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0999092 0.2153091), wk = 0.0320000 k( 12) = ( 0.2000000 0.0999092 0.4306182), wk = 0.0320000 k( 13) = ( 0.2000000 0.3234754 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3234754 0.2153091), wk = 0.0320000 k( 15) = ( 0.2000000 0.3234754 0.4306182), wk = 0.0320000 k( 16) = ( 0.2000000 0.5470416 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5470416 0.2153091), wk = 0.0320000 k( 18) = ( 0.2000000 0.5470416 0.4306182), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472232 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3472232 0.2153091), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472232 0.4306182), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1236570 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1236570 0.2153091), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1236570 0.4306182), wk = 0.0320000 k( 25) = ( 0.4000000 0.1998184 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.1998184 0.2153091), wk = 0.0320000 k( 27) = ( 0.4000000 0.1998184 0.4306182), wk = 0.0320000 k( 28) = ( 0.4000000 0.4233846 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4233846 0.2153091), wk = 0.0320000 k( 30) = ( 0.4000000 0.4233846 0.4306182), wk = 0.0320000 k( 31) = ( 0.4000000 0.6469508 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6469508 0.2153091), wk = 0.0320000 k( 33) = ( 0.4000000 0.6469508 0.4306182), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2473140 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2473140 0.2153091), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2473140 0.4306182), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0237478 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0237478 0.2153091), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0237478 0.4306182), 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: 76523 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 33773 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 186, 58) NL pseudopotentials 0.31 Mb ( 93, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1596) G-vector shells 0.01 Mb ( 821) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 186, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.39 Mb ( 220, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 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 57.2 secs per-process dynamical memory: 48.4 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 79.1 secs total energy = -192.96483913 Ry Harris-Foulkes estimate = -194.11063320 Ry estimated scf accuracy < 2.91830695 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.08E-03, avg # of iterations = 2.0 total cpu time spent up to now is 90.0 secs total energy = -193.08208352 Ry Harris-Foulkes estimate = -193.23272763 Ry estimated scf accuracy < 0.37178833 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.75E-04, avg # of iterations = 4.3 total cpu time spent up to now is 106.8 secs total energy = -193.22089449 Ry Harris-Foulkes estimate = -193.24014211 Ry estimated scf accuracy < 0.09045243 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 2.5 total cpu time spent up to now is 117.1 secs total energy = -193.20429040 Ry Harris-Foulkes estimate = -193.22363433 Ry estimated scf accuracy < 0.04474536 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.32E-05, avg # of iterations = 4.9 total cpu time spent up to now is 137.0 secs total energy = -193.21043071 Ry Harris-Foulkes estimate = -193.25197065 Ry estimated scf accuracy < 0.09887369 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.32E-05, avg # of iterations = 3.5 total cpu time spent up to now is 150.4 secs total energy = -193.22393630 Ry Harris-Foulkes estimate = -193.22401797 Ry estimated scf accuracy < 0.00266614 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.55E-06, avg # of iterations = 4.5 total cpu time spent up to now is 163.2 secs total energy = -193.22326490 Ry Harris-Foulkes estimate = -193.22420692 Ry estimated scf accuracy < 0.00212716 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.43E-06, avg # of iterations = 3.8 total cpu time spent up to now is 176.0 secs total energy = -193.22361570 Ry Harris-Foulkes estimate = -193.22361694 Ry estimated scf accuracy < 0.00003933 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.19E-08, avg # of iterations = 4.1 total cpu time spent up to now is 191.5 secs total energy = -193.22365348 Ry Harris-Foulkes estimate = -193.22365433 Ry estimated scf accuracy < 0.00000683 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.6 total cpu time spent up to now is 203.1 secs total energy = -193.22365261 Ry Harris-Foulkes estimate = -193.22365451 Ry estimated scf accuracy < 0.00000388 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 217.2 secs total energy = -193.22365355 Ry Harris-Foulkes estimate = -193.22365356 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 2.1 total cpu time spent up to now is 227.2 secs total energy = -193.22365355 Ry Harris-Foulkes estimate = -193.22365356 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 3.0 total cpu time spent up to now is 240.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4263 PWs) bands (ev): -13.8532 -13.8532 -13.3026 -13.3026 -10.6657 -10.6657 -8.8955 -8.8955 -8.7056 -8.7056 -8.6449 -8.6449 -3.5221 -3.5221 -3.1764 -3.1764 -2.6922 -2.6922 -0.5271 -0.5271 0.0456 0.0456 0.0647 0.0647 0.4721 0.4721 1.2618 1.2618 1.5510 1.5510 2.2977 2.2977 2.5731 2.5731 3.4786 3.4786 3.6197 3.6197 3.9944 3.9944 4.0208 4.0208 4.6082 4.6082 4.9703 4.9703 5.7873 5.7873 11.0845 11.0845 12.4275 12.4275 12.5564 12.5564 13.3534 13.3534 13.9210 13.9210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2153 ( 4242 PWs) bands (ev): -13.7924 -13.7924 -13.3462 -13.3462 -10.5507 -10.5507 -8.9743 -8.9743 -8.8392 -8.8392 -8.6814 -8.6814 -3.6863 -3.6863 -3.4832 -3.4832 -2.0742 -2.0742 -0.6328 -0.6328 -0.0925 -0.0925 0.1200 0.1200 1.0307 1.0307 1.3027 1.3027 1.7204 1.7204 2.1422 2.1422 2.6574 2.6574 3.4349 3.4349 3.5660 3.5660 3.6990 3.6990 3.9540 3.9540 4.5267 4.5267 5.1059 5.1059 5.7411 5.7411 11.5532 11.5532 12.5178 12.5179 12.9350 12.9350 13.2784 13.2786 13.3054 13.3055 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 0.4306 ( 4212 PWs) bands (ev): -13.6406 -13.6406 -13.4697 -13.4697 -10.1997 -10.1997 -9.6271 -9.6271 -8.7236 -8.7236 -8.6604 -8.6604 -3.9448 -3.9448 -3.8993 -3.8993 -0.6480 -0.6480 -0.5899 -0.5899 -0.3506 -0.3506 0.2559 0.2559 0.9272 0.9272 1.3323 1.3323 1.8726 1.8726 2.1785 2.1785 2.6640 2.6640 2.7415 2.7415 3.6945 3.6945 3.8375 3.8375 4.0251 4.0251 4.3581 4.3581 5.4100 5.4100 5.6502 5.6502 12.0028 12.0028 12.1013 12.1013 12.4342 12.4342 12.4482 12.4482 12.9154 12.9154 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 0.2236-0.0000 ( 4227 PWs) bands (ev): -13.7944 -13.7943 -13.3097 -13.3095 -10.6510 -10.6507 -9.5176 -9.5147 -8.5914 -8.5877 -8.3223 -8.3141 -3.5607 -3.5592 -2.9072 -2.9051 -2.3365 -2.3356 -0.6529 -0.6446 -0.0628 -0.0590 0.0773 0.0783 0.3720 0.3756 1.4971 1.5048 1.6787 1.6897 2.1776 2.1873 2.5899 2.5956 3.2026 3.2086 3.4449 3.4480 3.7263 3.7383 3.9183 3.9315 4.6482 4.6498 4.8982 4.9008 5.6508 5.6546 11.5856 11.5864 12.3366 12.3409 12.8915 12.8961 13.4661 13.4720 13.8161 13.8224 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 0.2236 0.2153 ( 4225 PWs) bands (ev): -13.7398 -13.7398 -13.3472 -13.3470 -10.5297 -10.5295 -9.4074 -9.4051 -8.9136 -8.9107 -8.4242 -8.4173 -3.6732 -3.6712 -2.9920 -2.9895 -1.9324 -1.9312 -0.6130 -0.6095 -0.0893 -0.0860 0.1941 0.1964 0.6516 0.6581 1.2332 1.2372 1.9280 1.9319 2.1113 2.1132 2.6641 2.6689 3.1379 3.1404 3.3182 3.3230 3.7035 3.7075 3.8677 3.8736 4.5502 4.5516 5.0154 5.0176 5.6023 5.6050 11.9650 11.9652 12.4554 12.4602 12.7426 12.7447 13.1632 13.1667 13.3371 13.3405 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 0.2236 0.4306 ( 4239 PWs) bands (ev): -13.6048 -13.6046 -13.4545 -13.4543 -10.1643 -10.1639 -9.5829 -9.5815 -9.0890 -9.0880 -8.7145 -8.7111 -3.7056 -3.7036 -3.4095 -3.4076 -0.7506 -0.7459 -0.5376 -0.5357 -0.1890 -0.1855 0.2742 0.2761 0.8332 0.8358 1.3018 1.3073 1.5888 1.5931 2.0806 2.0825 2.6660 2.6709 2.8097 2.8172 3.4716 3.4773 3.6456 3.6532 4.0205 4.0246 4.3492 4.3508 5.2669 5.2683 5.4886 5.4891 11.9921 11.9947 12.3502 12.3542 12.5606 12.5658 12.7843 12.7886 12.9920 12.9934 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 0.4471-0.0000 ( 4248 PWs) bands (ev): -13.6809 -13.6809 -13.3350 -13.3349 -10.5696 -10.5691 -10.0926 -10.0913 -8.4388 -8.4319 -8.2737 -8.2650 -3.2649 -3.2637 -2.7337 -2.7317 -1.6390 -1.6358 -1.1077 -1.0981 -0.2829 -0.2789 0.1954 0.1963 0.8059 0.8114 1.3188 1.3290 1.8285 1.8333 1.9297 1.9339 2.5825 2.5875 2.7558 2.7568 3.2653 3.2741 3.4762 3.4829 3.8242 3.8342 4.4624 4.4634 4.9658 4.9689 5.3828 5.3867 12.5249 12.5300 12.7331 12.7386 12.9989 13.0100 13.3155 13.3219 14.0845 14.0861 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 0.4471 0.2153 ( 4232 PWs) bands (ev): -13.6401 -13.6400 -13.3596 -13.3595 -10.4303 -10.4300 -9.9688 -9.9678 -8.7406 -8.7353 -8.5088 -8.5019 -3.2205 -3.2185 -2.6486 -2.6464 -1.4743 -1.4733 -0.7940 -0.7894 -0.0730 -0.0677 0.2841 0.2890 0.6098 0.6111 1.0075 1.0107 1.7389 1.7403 2.0054 2.0070 2.4036 2.4058 2.8474 2.8492 3.3389 3.3420 3.6301 3.6345 3.7650 3.7692 4.4991 4.5004 4.9500 4.9522 5.3306 5.3335 12.4544 12.4583 12.5171 12.5201 12.7909 12.7925 13.2953 13.3003 13.9197 13.9210 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 0.4471 0.4306 ( 4241 PWs) bands (ev): -13.5405 -13.5404 -13.4330 -13.4328 -10.0291 -10.0285 -9.6471 -9.6465 -9.3409 -9.3388 -9.0353 -9.0319 -3.0305 -3.0282 -2.7466 -2.7447 -0.9599 -0.9560 -0.5539 -0.5500 0.0439 0.0481 0.3868 0.3897 0.7482 0.7577 1.0141 1.0207 1.4436 1.4488 1.7355 1.7407 2.5001 2.5023 2.8000 2.8037 3.3396 3.3401 3.4233 3.4289 4.0227 4.0252 4.3909 4.3916 4.9994 5.0005 5.1733 5.1742 12.4039 12.4115 12.5748 12.5811 12.9080 12.9114 13.2787 13.2845 13.4830 13.4864 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 0.0999-0.0000 ( 4227 PWs) bands (ev): -13.7944 -13.7943 -13.3097 -13.3095 -10.6510 -10.6507 -9.5176 -9.5147 -8.5914 -8.5877 -8.3223 -8.3141 -3.5607 -3.5592 -2.9072 -2.9051 -2.3365 -2.3356 -0.6529 -0.6446 -0.0628 -0.0590 0.0773 0.0783 0.3720 0.3756 1.4971 1.5048 1.6787 1.6897 2.1776 2.1873 2.5899 2.5956 3.2026 3.2086 3.4449 3.4480 3.7263 3.7383 3.9183 3.9315 4.6482 4.6498 4.8982 4.9008 5.6508 5.6546 11.5856 11.5864 12.3366 12.3409 12.8915 12.8961 13.4662 13.4720 13.8161 13.8224 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 0.0999 0.2153 ( 4225 PWs) bands (ev): -13.7398 -13.7398 -13.3472 -13.3470 -10.5297 -10.5295 -9.4074 -9.4051 -8.9136 -8.9107 -8.4242 -8.4173 -3.6732 -3.6712 -2.9920 -2.9895 -1.9324 -1.9312 -0.6130 -0.6095 -0.0893 -0.0860 0.1941 0.1964 0.6516 0.6581 1.2332 1.2372 1.9280 1.9319 2.1113 2.1132 2.6641 2.6689 3.1379 3.1404 3.3182 3.3230 3.7035 3.7075 3.8677 3.8736 4.5502 4.5516 5.0154 5.0176 5.6023 5.6050 11.9650 11.9652 12.4554 12.4602 12.7426 12.7447 13.1632 13.1667 13.3371 13.3405 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 0.0999 0.4306 ( 4239 PWs) bands (ev): -13.6048 -13.6046 -13.4545 -13.4543 -10.1643 -10.1639 -9.5829 -9.5815 -9.0890 -9.0880 -8.7145 -8.7111 -3.7056 -3.7036 -3.4095 -3.4076 -0.7506 -0.7459 -0.5376 -0.5357 -0.1890 -0.1855 0.2742 0.2761 0.8332 0.8358 1.3018 1.3073 1.5888 1.5931 2.0806 2.0825 2.6660 2.6709 2.8097 2.8172 3.4716 3.4773 3.6456 3.6532 4.0205 4.0246 4.3492 4.3508 5.2669 5.2683 5.4886 5.4891 11.9921 11.9947 12.3502 12.3542 12.5606 12.5658 12.7843 12.7886 12.9920 12.9934 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 0.3235-0.0000 ( 4235 PWs) bands (ev): -13.7243 -13.7242 -13.3173 -13.3173 -10.3109 -10.3100 -10.2915 -10.2903 -8.4448 -8.4379 -8.2562 -8.2473 -3.5628 -3.5613 -2.1828 -2.1780 -2.1415 -2.1387 -0.9647 -0.9553 -0.4867 -0.4785 0.3963 0.3985 0.9926 0.9947 0.9991 1.0061 1.6136 1.6263 2.4028 2.4161 2.4793 2.4932 2.8470 2.8548 3.1104 3.1203 3.7535 3.7637 3.8861 3.8865 4.3927 4.3945 4.7852 4.7870 5.5051 5.5115 12.2220 12.2245 12.4751 12.4843 13.1952 13.2042 13.6630 13.6647 13.8959 13.8966 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 0.3235 0.2153 ( 4240 PWs) bands (ev): -13.6781 -13.6780 -13.3485 -13.3484 -10.1959 -10.1954 -10.1397 -10.1389 -8.7252 -8.7198 -8.5125 -8.5056 -3.5005 -3.4995 -2.3319 -2.3298 -1.7686 -1.7673 -0.6066 -0.6013 -0.3031 -0.2934 0.5719 0.5758 0.6382 0.6429 0.7557 0.7595 1.5815 1.5854 2.3847 2.3919 2.4876 2.4934 2.7731 2.7764 3.1926 3.1988 3.7580 3.7582 3.9695 3.9700 4.5114 4.5131 4.7031 4.7043 5.4434 5.4487 12.2955 12.2961 12.4079 12.4156 12.7187 12.7245 13.5645 13.5654 13.6407 13.6418 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 0.3235 0.4306 ( 4242 PWs) bands (ev): -13.5641 -13.5640 -13.4380 -13.4379 -9.8516 -9.8510 -9.7112 -9.7104 -9.3106 -9.3080 -9.1011 -9.0976 -3.2263 -3.2261 -2.7675 -2.7668 -0.9299 -0.9260 -0.1830 -0.1818 -0.1286 -0.1281 0.2595 0.2604 0.4275 0.4389 1.1416 1.1485 1.4243 1.4334 2.2365 2.2403 2.3238 2.3317 2.6164 2.6251 3.3652 3.3706 3.5881 3.5957 4.1547 4.1552 4.4533 4.4537 4.8310 4.8315 5.2060 5.2085 12.3209 12.3299 12.3635 12.3644 12.8754 12.8757 13.2656 13.2766 13.3743 13.3789 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 0.5470-0.0000 ( 4225 PWs) bands (ev): -13.6285 -13.6284 -13.3313 -13.3312 -10.8511 -10.8506 -9.9011 -9.8993 -8.4359 -8.4291 -8.3052 -8.2963 -3.3886 -3.3872 -2.1208 -2.1200 -1.4282 -1.4233 -1.2015 -1.1982 -0.8110 -0.8062 0.1901 0.1968 0.8015 0.8047 1.2778 1.2906 1.7843 1.7945 2.2929 2.2998 2.3813 2.3878 2.7774 2.7888 3.1216 3.1259 3.5027 3.5140 3.7939 3.7987 4.3857 4.3869 5.0357 5.0373 5.2294 5.2341 12.5442 12.5574 12.9370 12.9411 13.1162 13.1169 13.4017 13.4082 14.2609 14.2616 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 0.5470 0.2153 ( 4229 PWs) bands (ev): -13.5938 -13.5937 -13.3528 -13.3528 -10.6887 -10.6885 -9.7922 -9.7909 -8.7824 -8.7772 -8.5144 -8.5074 -3.1406 -3.1394 -2.2178 -2.2151 -1.5064 -1.5029 -0.7868 -0.7830 -0.3404 -0.3319 -0.1850 -0.1819 0.8900 0.8963 1.3290 1.3336 1.4698 1.4723 2.1059 2.1071 2.4340 2.4371 2.7873 2.7897 3.2952 3.2999 3.5330 3.5399 3.8713 3.8730 4.4201 4.4215 4.9474 4.9491 5.1567 5.1609 12.3571 12.3682 12.5920 12.5946 12.9760 12.9787 13.5128 13.5139 14.0425 14.0453 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 0.5470 0.4306 ( 4224 PWs) bands (ev): -13.5089 -13.5087 -13.4165 -13.4164 -10.2219 -10.2211 -9.5696 -9.5679 -9.4141 -9.4130 -8.9856 -8.9822 -2.6967 -2.6955 -2.3565 -2.3554 -1.4157 -1.4144 -0.9560 -0.9555 0.0904 0.0932 0.5458 0.5549 0.8554 0.8602 1.0726 1.0745 1.3702 1.3793 1.9680 1.9758 2.3067 2.3133 2.6756 2.6803 3.3425 3.3444 3.5111 3.5144 4.1500 4.1509 4.4603 4.4621 4.7413 4.7426 4.9184 4.9215 12.4823 12.4855 12.6879 12.6986 13.0042 13.0058 13.3783 13.3814 13.6102 13.6169 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 ( 4225 PWs) bands (ev): -13.6542 -13.6541 -13.3217 -13.3214 -11.0473 -11.0470 -9.3806 -9.3772 -8.6101 -8.6065 -8.3399 -8.3316 -3.4046 -3.4024 -2.5762 -2.5726 -1.7140 -1.7100 -0.8860 -0.8768 -0.3794 -0.3750 -0.2847 -0.2821 0.7085 0.7105 1.1654 1.1777 1.9728 1.9770 2.5008 2.5026 2.5696 2.5720 2.7199 2.7266 3.1446 3.1514 3.5670 3.5832 3.7161 3.7318 4.7356 4.7382 5.0251 5.0286 5.4435 5.4466 12.2226 12.2288 12.4962 12.4995 12.9402 12.9488 13.5057 13.5114 13.8355 13.8390 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 0.2153 ( 4228 PWs) bands (ev): -13.6151 -13.6150 -13.3460 -13.3457 -10.8946 -10.8945 -9.3039 -9.3013 -8.9672 -8.9640 -8.4381 -8.4312 -3.1983 -3.1954 -2.6864 -2.6832 -1.7242 -1.7209 -0.8816 -0.8772 -0.4678 -0.4635 0.2340 0.2417 0.7493 0.7531 1.3805 1.3871 1.7499 1.7518 2.3953 2.3982 2.5078 2.5100 2.8624 2.8675 3.1845 3.1907 3.5713 3.5799 3.6616 3.6717 4.6090 4.6116 5.0534 5.0558 5.3564 5.3581 12.3416 12.3486 12.6723 12.6749 12.8843 12.8895 13.0841 13.0854 13.5825 13.5842 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 0.4306 ( 4238 PWs) bands (ev): -13.5200 -13.5198 -13.4171 -13.4169 -10.4463 -10.4458 -9.7595 -9.7580 -9.0148 -9.0137 -8.6987 -8.6953 -3.1121 -3.1085 -2.8869 -2.8834 -1.3251 -1.3225 -1.0563 -1.0545 0.0175 0.0213 0.8117 0.8143 1.0059 1.0100 1.2778 1.2788 1.4709 1.4725 1.7226 1.7302 2.6831 2.6860 2.9150 2.9180 3.3797 3.3807 3.4008 3.4034 3.9325 3.9358 4.3235 4.3250 5.1134 5.1153 5.2163 5.2175 12.1238 12.1261 12.5066 12.5078 12.8550 12.8606 13.0753 13.0821 13.3844 13.3859 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 = 0.2000-0.1237-0.0000 ( 4224 PWs) bands (ev): -13.7589 -13.7589 -13.3069 -13.3065 -10.9285 -10.9283 -8.8644 -8.8635 -8.7439 -8.7413 -8.5939 -8.5893 -3.3992 -3.3969 -3.0527 -3.0495 -2.2597 -2.2562 -0.6850 -0.6809 -0.2412 -0.2378 0.2645 0.2646 0.3629 0.3630 1.0352 1.0363 1.8097 1.8099 2.5642 2.5651 2.5708 2.5715 3.0736 3.0754 3.3367 3.3367 3.8309 3.8314 3.8772 3.8779 4.6858 4.6867 5.1197 5.1199 5.6621 5.6622 11.6981 11.6986 11.9529 11.9584 12.9952 12.9982 13.3675 13.3680 13.7312 13.7323 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 = 0.2000-0.1237 0.2153 ( 4239 PWs) bands (ev): -13.7073 -13.7072 -13.3415 -13.3411 -10.7936 -10.7936 -9.0435 -9.0435 -8.8170 -8.8162 -8.6387 -8.6370 -3.3808 -3.3784 -3.2453 -3.2426 -1.9887 -1.9860 -0.8051 -0.8025 -0.3008 -0.2975 0.4157 0.4159 0.7513 0.7522 1.4563 1.4574 1.5841 1.5842 2.4138 2.4143 2.7170 2.7201 3.0457 3.0458 3.3803 3.3817 3.6382 3.6396 3.7832 3.7837 4.5144 4.5148 5.2292 5.2293 5.5779 5.5781 12.1011 12.1013 12.2143 12.2201 13.1146 13.1151 13.1611 13.1638 13.3888 13.3904 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 = 0.2000-0.1237 0.4306 ( 4252 PWs) bands (ev): -13.5804 -13.5801 -13.4405 -13.4402 -10.3900 -10.3898 -9.7507 -9.7502 -8.7159 -8.7152 -8.6476 -8.6468 -3.6019 -3.5999 -3.5630 -3.5609 -1.0281 -1.0252 -0.8475 -0.8469 -0.1358 -0.1322 0.5421 0.5425 1.1573 1.1575 1.4570 1.4583 1.5015 1.5028 1.7939 1.7952 2.9147 2.9183 2.9265 2.9281 3.5330 3.5340 3.6711 3.6721 3.8462 3.8464 4.2229 4.2233 5.3913 5.3914 5.4958 5.4962 12.0435 12.0454 12.0717 12.0732 12.7164 12.7239 12.8518 12.8584 13.1284 13.1296 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 0.1998-0.0000 ( 4248 PWs) bands (ev): -13.6809 -13.6809 -13.3350 -13.3349 -10.5696 -10.5691 -10.0926 -10.0913 -8.4388 -8.4319 -8.2737 -8.2650 -3.2649 -3.2637 -2.7337 -2.7317 -1.6390 -1.6358 -1.1077 -1.0981 -0.2829 -0.2789 0.1954 0.1963 0.8059 0.8114 1.3188 1.3290 1.8285 1.8333 1.9297 1.9339 2.5825 2.5875 2.7558 2.7568 3.2653 3.2741 3.4762 3.4829 3.8242 3.8342 4.4624 4.4634 4.9658 4.9689 5.3828 5.3867 12.5249 12.5300 12.7331 12.7386 12.9989 13.0100 13.3155 13.3219 14.0844 14.0858 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 0.1998 0.2153 ( 4232 PWs) bands (ev): -13.6401 -13.6400 -13.3596 -13.3595 -10.4303 -10.4300 -9.9688 -9.9678 -8.7406 -8.7353 -8.5088 -8.5019 -3.2205 -3.2185 -2.6486 -2.6464 -1.4743 -1.4733 -0.7940 -0.7894 -0.0730 -0.0677 0.2841 0.2890 0.6098 0.6111 1.0075 1.0107 1.7389 1.7403 2.0054 2.0070 2.4036 2.4058 2.8474 2.8492 3.3389 3.3420 3.6301 3.6345 3.7650 3.7692 4.4991 4.5004 4.9500 4.9522 5.3306 5.3335 12.4544 12.4583 12.5171 12.5201 12.7909 12.7925 13.2953 13.3003 13.9196 13.9211 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 0.1998 0.4306 ( 4241 PWs) bands (ev): -13.5405 -13.5404 -13.4330 -13.4328 -10.0291 -10.0285 -9.6471 -9.6465 -9.3409 -9.3388 -9.0353 -9.0319 -3.0305 -3.0282 -2.7466 -2.7447 -0.9599 -0.9560 -0.5539 -0.5500 0.0439 0.0481 0.3868 0.3897 0.7482 0.7577 1.0141 1.0207 1.4436 1.4488 1.7355 1.7407 2.5001 2.5023 2.8000 2.8037 3.3396 3.3401 3.4233 3.4289 4.0227 4.0252 4.3909 4.3916 4.9994 5.0005 5.1733 5.1742 12.4039 12.4115 12.5748 12.5811 12.9080 12.9114 13.2786 13.2845 13.4830 13.4864 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 0.4234-0.0000 ( 4225 PWs) bands (ev): -13.6285 -13.6284 -13.3313 -13.3312 -10.8511 -10.8506 -9.9011 -9.8993 -8.4359 -8.4291 -8.3052 -8.2963 -3.3886 -3.3872 -2.1208 -2.1200 -1.4282 -1.4233 -1.2015 -1.1982 -0.8110 -0.8062 0.1901 0.1968 0.8015 0.8047 1.2778 1.2906 1.7843 1.7945 2.2929 2.2998 2.3813 2.3878 2.7774 2.7888 3.1216 3.1259 3.5027 3.5140 3.7939 3.7987 4.3857 4.3869 5.0357 5.0373 5.2294 5.2341 12.5442 12.5574 12.9370 12.9411 13.1162 13.1169 13.4017 13.4082 14.2608 14.2616 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 0.4234 0.2153 ( 4229 PWs) bands (ev): -13.5938 -13.5937 -13.3528 -13.3528 -10.6887 -10.6885 -9.7922 -9.7909 -8.7824 -8.7772 -8.5144 -8.5074 -3.1406 -3.1394 -2.2178 -2.2151 -1.5064 -1.5029 -0.7868 -0.7830 -0.3404 -0.3319 -0.1850 -0.1819 0.8900 0.8963 1.3290 1.3336 1.4698 1.4723 2.1059 2.1071 2.4340 2.4371 2.7873 2.7897 3.2952 3.2999 3.5330 3.5399 3.8713 3.8730 4.4201 4.4215 4.9474 4.9491 5.1567 5.1609 12.3571 12.3682 12.5921 12.5946 12.9760 12.9787 13.5128 13.5139 14.0426 14.0452 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 0.4234 0.4306 ( 4224 PWs) bands (ev): -13.5089 -13.5087 -13.4165 -13.4164 -10.2219 -10.2211 -9.5696 -9.5679 -9.4141 -9.4130 -8.9856 -8.9822 -2.6967 -2.6955 -2.3565 -2.3554 -1.4157 -1.4144 -0.9560 -0.9555 0.0904 0.0932 0.5458 0.5549 0.8554 0.8602 1.0726 1.0745 1.3702 1.3793 1.9680 1.9758 2.3067 2.3133 2.6756 2.6803 3.3425 3.3444 3.5111 3.5144 4.1500 4.1509 4.4603 4.4621 4.7413 4.7426 4.9184 4.9215 12.4823 12.4855 12.6879 12.6986 13.0042 13.0058 13.3783 13.3814 13.6101 13.6169 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 0.6470-0.0000 ( 4202 PWs) bands (ev): -13.5584 -13.5583 -13.3206 -13.3205 -11.2854 -11.2853 -9.3030 -9.2995 -8.6268 -8.6232 -8.3563 -8.3478 -3.4693 -3.4685 -1.6408 -1.6359 -1.4876 -1.4873 -0.8807 -0.8775 -0.8270 -0.8179 -0.8013 -0.7962 0.7484 0.7611 1.1646 1.1685 2.1237 2.1247 2.4123 2.4178 2.5773 2.5860 2.7671 2.7732 3.1625 3.1729 3.3500 3.3545 3.4634 3.4654 4.8974 4.9018 4.9222 4.9260 5.3374 5.3413 12.4864 12.4949 12.7109 12.7119 13.1809 13.1852 13.7239 13.7286 13.8303 13.8335 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 0.6470 0.2153 ( 4227 PWs) bands (ev): -13.5315 -13.5314 -13.3387 -13.3387 -11.1112 -11.1112 -9.2207 -9.2180 -9.0323 -9.0296 -8.4509 -8.4440 -3.0203 -3.0200 -2.0956 -2.0913 -1.5473 -1.5470 -1.2933 -1.2925 -0.6418 -0.6394 -0.0655 -0.0561 0.9597 0.9661 1.2668 1.2712 2.0714 2.0736 2.3006 2.3019 2.4924 2.4946 2.8807 2.8820 3.0427 3.0483 3.3044 3.3060 3.6432 3.6453 4.8045 4.8083 4.8609 4.8635 5.2092 5.2119 12.4444 12.4540 12.6846 12.6852 13.1615 13.1635 13.1814 13.1901 13.9865 13.9875 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 0.6470 0.4306 ( 4239 PWs) bands (ev): -13.4648 -13.4648 -13.3910 -13.3909 -10.6082 -10.6076 -9.8491 -9.8477 -8.9942 -8.9938 -8.6985 -8.6953 -2.2935 -2.2918 -2.2624 -2.2616 -1.9698 -1.9698 -1.7768 -1.7767 0.1845 0.1857 0.7012 0.7073 0.9819 0.9826 1.3053 1.3089 1.7396 1.7437 2.2042 2.2147 2.2924 2.2963 2.5610 2.5633 3.3239 3.3241 3.4305 3.4310 3.9848 3.9881 4.4751 4.4777 4.8323 4.8337 4.9722 4.9724 12.2228 12.2247 12.7321 12.7352 12.7662 12.7738 13.2541 13.2633 13.5037 13.5052 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 = 0.4000-0.2473-0.0000 ( 4202 PWs) bands (ev): -13.5761 -13.5761 -13.3135 -13.3133 -11.3450 -11.3450 -8.8372 -8.8368 -8.7184 -8.7159 -8.5984 -8.5947 -3.5029 -3.5016 -1.9534 -1.9472 -1.7083 -1.7030 -1.0464 -1.0388 -0.7002 -0.6936 -0.1387 -0.1375 0.4564 0.4578 1.0500 1.0501 2.2858 2.2885 2.3479 2.3482 2.6724 2.6775 2.6943 2.6947 3.1806 3.1818 3.3842 3.3859 3.6013 3.6022 4.7618 4.7620 5.2511 5.2516 5.4968 5.4969 12.1837 12.1882 12.7861 12.7866 12.8883 12.8894 13.4514 13.4586 13.4718 14.1571 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 = 0.4000-0.2473 0.2153 ( 4231 PWs) bands (ev): -13.5460 -13.5459 -13.3335 -13.3333 -11.1757 -11.1757 -9.1126 -9.1125 -8.8000 -8.7996 -8.6161 -8.6151 -3.0816 -3.0802 -2.2392 -2.2351 -2.0227 -2.0202 -1.2318 -1.2274 -0.5491 -0.5459 0.3882 0.3888 0.8097 0.8104 1.1606 1.1619 2.1904 2.1925 2.4230 2.4231 2.6734 2.6784 2.8022 2.8054 2.9104 2.9142 3.3591 3.3608 3.5999 3.6005 4.6458 4.6458 5.2310 5.2312 5.3345 5.3346 12.3903 12.3964 12.8330 12.8334 12.9031 12.9073 13.3984 13.4004 13.5458 13.5470 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 = 0.4000-0.2473 0.4306 ( 4234 PWs) bands (ev): -13.4722 -13.4720 -13.3910 -13.3908 -10.6827 -10.6825 -9.9303 -9.9300 -8.7162 -8.7159 -8.6452 -8.6448 -2.8381 -2.8364 -2.6958 -2.6937 -1.8069 -1.8064 -1.4409 -1.4396 0.1445 0.1465 0.9185 0.9192 0.9815 0.9829 1.2944 1.2962 1.8202 1.8212 1.9219 1.9228 2.6667 2.6680 2.7536 2.7569 3.2923 3.2932 3.3754 3.3764 3.8520 3.8523 4.3056 4.3062 5.1768 5.1772 5.1795 5.1797 12.2281 12.2286 12.2310 12.2312 12.9273 12.9333 12.9768 12.9818 13.5932 13.5942 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 = 0.4000-0.0237-0.0000 ( 4225 PWs) bands (ev): -13.6542 -13.6541 -13.3217 -13.3214 -11.0473 -11.0470 -9.3806 -9.3772 -8.6101 -8.6065 -8.3399 -8.3316 -3.4046 -3.4024 -2.5762 -2.5726 -1.7140 -1.7100 -0.8860 -0.8768 -0.3794 -0.3750 -0.2847 -0.2821 0.7085 0.7105 1.1654 1.1777 1.9728 1.9770 2.5008 2.5026 2.5696 2.5720 2.7199 2.7266 3.1446 3.1514 3.5670 3.5832 3.7161 3.7318 4.7356 4.7382 5.0251 5.0286 5.4435 5.4466 12.2226 12.2288 12.4962 12.4995 12.9402 12.9488 13.5057 13.5114 13.8355 13.8390 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 = 0.4000-0.0237 0.2153 ( 4228 PWs) bands (ev): -13.6151 -13.6150 -13.3460 -13.3457 -10.8946 -10.8945 -9.3039 -9.3013 -8.9672 -8.9640 -8.4381 -8.4312 -3.1983 -3.1954 -2.6864 -2.6832 -1.7242 -1.7209 -0.8816 -0.8772 -0.4678 -0.4635 0.2340 0.2417 0.7493 0.7531 1.3805 1.3871 1.7499 1.7518 2.3953 2.3982 2.5078 2.5100 2.8624 2.8675 3.1845 3.1907 3.5713 3.5799 3.6616 3.6717 4.6090 4.6116 5.0534 5.0558 5.3564 5.3581 12.3416 12.3486 12.6723 12.6749 12.8843 12.8895 13.0841 13.0854 13.5825 13.5842 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 = 0.4000-0.0237 0.4306 ( 4238 PWs) bands (ev): -13.5200 -13.5198 -13.4171 -13.4169 -10.4463 -10.4458 -9.7595 -9.7580 -9.0148 -9.0137 -8.6987 -8.6953 -3.1121 -3.1085 -2.8869 -2.8834 -1.3251 -1.3225 -1.0563 -1.0545 0.0175 0.0213 0.8117 0.8143 1.0059 1.0100 1.2778 1.2788 1.4709 1.4725 1.7226 1.7302 2.6831 2.6860 2.9150 2.9180 3.3797 3.3807 3.4008 3.4034 3.9325 3.9358 4.3235 4.3250 5.1134 5.1153 5.2163 5.2175 12.1238 12.1261 12.5066 12.5078 12.8550 12.8606 13.0753 13.0821 13.3844 13.3859 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 7.2465 ev ! total energy = -193.22365356 Ry Harris-Foulkes estimate = -193.22365357 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.40283462 Ry hartree contribution = 58.65009112 Ry xc contribution = -64.36046532 Ry ewald contribution = -126.11044474 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Si2N2O.save init_run : 11.48s CPU 29.10s WALL ( 1 calls) electrons : 179.59s CPU 183.97s WALL ( 1 calls) Called by init_run: wfcinit : 4.27s CPU 5.51s WALL ( 1 calls) potinit : 0.41s CPU 2.76s WALL ( 1 calls) Called by electrons: c_bands : 154.19s CPU 155.56s WALL ( 13 calls) sum_band : 20.31s CPU 21.33s WALL ( 13 calls) v_of_rho : 0.21s CPU 1.86s WALL ( 14 calls) v_h : 0.01s CPU 0.02s WALL ( 14 calls) v_xc : 0.19s CPU 1.19s WALL ( 14 calls) newd : 4.15s CPU 4.64s WALL ( 14 calls) mix_rho : 0.52s CPU 1.62s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.46s WALL ( 1053 calls) cegterg : 147.98s CPU 148.97s WALL ( 507 calls) Called by sum_band: sum_band:bec : 2.83s CPU 2.96s WALL ( 507 calls) addusdens : 1.28s CPU 1.33s WALL ( 13 calls) Called by *egterg: h_psi : 73.46s CPU 75.55s WALL ( 2275 calls) s_psi : 11.94s CPU 11.95s WALL ( 2275 calls) g_psi : 0.14s CPU 0.16s WALL ( 1729 calls) cdiaghg : 41.64s CPU 41.38s WALL ( 2236 calls) cegterg:over : 11.02s CPU 10.51s WALL ( 1729 calls) cegterg:upda : 1.90s CPU 2.50s WALL ( 1729 calls) cegterg:last : 0.88s CPU 1.06s WALL ( 507 calls) Called by h_psi: h_psi:vloc : 49.81s CPU 50.91s WALL ( 2275 calls) h_psi:vnl : 23.58s CPU 24.45s WALL ( 2275 calls) add_vuspsi : 8.94s CPU 9.72s WALL ( 2275 calls) General routines calbec : 19.69s CPU 19.53s WALL ( 2782 calls) fft : 0.63s CPU 2.28s WALL ( 418 calls) ffts : 0.03s CPU 0.08s WALL ( 108 calls) fftw : 55.02s CPU 56.02s WALL ( 386072 calls) interpolate : 0.13s CPU 0.24s WALL ( 108 calls) Parallel routines fft_scatter : 35.44s CPU 35.51s WALL ( 386598 calls) PWSCF : 3m18.66s CPU 4m 8.09s WALL This run was terminated on: 2: 2:15 22Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=