Program PWSCF v.5.1.1 starts on 5Dec2015 at 4:18: 9 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 47 27 8 1677 735 114 Max 48 28 9 1682 748 118 Sum 2289 1315 387 80605 35615 5615 bravais-lattice index = 14 lattice parameter (alat) = 9.9553 a.u. unit-cell volume = 818.8909 (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)= 9.955315 celldm(2)= 1.000000 celldm(3)= 0.928205 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.447740 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.447740 0.894164 0.000000 ) a(3) = ( 0.000000 0.000000 0.928205 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.500735 -0.000000 ) b(2) = ( 0.000000 1.118363 -0.000000 ) b(3) = ( 0.000000 0.000000 1.077348 ) 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 ) ( -0.4641024 ) 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 0.2154697), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4309394), wk = 0.0160000 k( 4) = ( 0.0000000 0.2236726 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2236726 0.2154697), wk = 0.0320000 k( 6) = ( 0.0000000 0.2236726 0.4309394), wk = 0.0320000 k( 7) = ( 0.0000000 0.4473452 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4473452 0.2154697), wk = 0.0320000 k( 9) = ( 0.0000000 0.4473452 0.4309394), wk = 0.0320000 k( 10) = ( 0.2000000 0.1001471 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1001471 0.2154697), wk = 0.0320000 k( 12) = ( 0.2000000 0.1001471 0.4309394), wk = 0.0320000 k( 13) = ( 0.2000000 0.3238197 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3238197 0.2154697), wk = 0.0320000 k( 15) = ( 0.2000000 0.3238197 0.4309394), wk = 0.0320000 k( 16) = ( 0.2000000 0.5474923 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5474923 0.2154697), wk = 0.0320000 k( 18) = ( 0.2000000 0.5474923 0.4309394), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471981 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471981 0.2154697), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471981 0.4309394), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1235255 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1235255 0.2154697), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1235255 0.4309394), wk = 0.0320000 k( 25) = ( 0.4000000 0.2002941 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2002941 0.2154697), wk = 0.0320000 k( 27) = ( 0.4000000 0.2002941 0.4309394), wk = 0.0320000 k( 28) = ( 0.4000000 0.4239667 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4239667 0.2154697), wk = 0.0320000 k( 30) = ( 0.4000000 0.4239667 0.4309394), wk = 0.0320000 k( 31) = ( 0.4000000 0.6476393 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6476393 0.2154697), wk = 0.0320000 k( 33) = ( 0.4000000 0.6476393 0.4309394), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2470511 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2470511 0.2154697), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2470511 0.4309394), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0233785 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0233785 0.2154697), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0233785 0.4309394), 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: 80605 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 35615 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 198, 58) NL pseudopotentials 0.33 Mb ( 99, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1682) G-vector shells 0.01 Mb ( 856) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 198, 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 55.2 secs per-process dynamical memory: 49.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 77.6 secs total energy = -192.97001620 Ry Harris-Foulkes estimate = -194.08243029 Ry estimated scf accuracy < 2.82741854 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-03, avg # of iterations = 2.0 total cpu time spent up to now is 88.6 secs total energy = -193.12114167 Ry Harris-Foulkes estimate = -193.24510325 Ry estimated scf accuracy < 0.32584681 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 4.8 total cpu time spent up to now is 106.9 secs total energy = -193.24159976 Ry Harris-Foulkes estimate = -193.25861816 Ry estimated scf accuracy < 0.08260386 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 1.9 total cpu time spent up to now is 117.1 secs total energy = -193.22843339 Ry Harris-Foulkes estimate = -193.24409661 Ry estimated scf accuracy < 0.04054070 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.45E-05, avg # of iterations = 4.4 total cpu time spent up to now is 136.4 secs total energy = -193.23446702 Ry Harris-Foulkes estimate = -193.27125568 Ry estimated scf accuracy < 0.09336132 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.45E-05, avg # of iterations = 3.8 total cpu time spent up to now is 150.3 secs total energy = -193.24478298 Ry Harris-Foulkes estimate = -193.24559980 Ry estimated scf accuracy < 0.00439641 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.16E-06, avg # of iterations = 2.8 total cpu time spent up to now is 161.8 secs total energy = -193.24489460 Ry Harris-Foulkes estimate = -193.24534123 Ry estimated scf accuracy < 0.00181442 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-06, avg # of iterations = 3.6 total cpu time spent up to now is 174.6 secs total energy = -193.24497910 Ry Harris-Foulkes estimate = -193.24513049 Ry estimated scf accuracy < 0.00026197 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-07, avg # of iterations = 4.4 total cpu time spent up to now is 192.8 secs total energy = -193.24508517 Ry Harris-Foulkes estimate = -193.24511000 Ry estimated scf accuracy < 0.00007029 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 1.0 total cpu time spent up to now is 202.1 secs total energy = -193.24508205 Ry Harris-Foulkes estimate = -193.24508866 Ry estimated scf accuracy < 0.00002147 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 216.3 secs total energy = -193.24509215 Ry Harris-Foulkes estimate = -193.24509205 Ry estimated scf accuracy < 0.00000089 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 1.3 total cpu time spent up to now is 225.8 secs total energy = -193.24509184 Ry Harris-Foulkes estimate = -193.24509217 Ry estimated scf accuracy < 0.00000113 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 1.0 total cpu time spent up to now is 235.1 secs total energy = -193.24509180 Ry Harris-Foulkes estimate = -193.24509188 Ry estimated scf accuracy < 0.00000041 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 246.1 secs total energy = -193.24509184 Ry Harris-Foulkes estimate = -193.24509184 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 1.1 total cpu time spent up to now is 255.5 secs total energy = -193.24509180 Ry Harris-Foulkes estimate = -193.24509184 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.0 total cpu time spent up to now is 269.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4413 PWs) bands (ev): -14.0980 -14.0980 -13.6271 -13.6271 -10.9615 -10.9615 -9.2454 -9.2454 -9.0691 -9.0691 -9.0133 -9.0133 -3.8808 -3.8808 -3.5599 -3.5599 -3.0198 -3.0198 -0.8660 -0.8660 -0.3012 -0.3012 -0.2840 -0.2840 0.0457 0.0457 0.8175 0.8175 1.2028 1.2028 1.8773 1.8773 2.2072 2.2072 3.0235 3.0235 3.2037 3.2037 3.5021 3.5021 3.5266 3.5266 4.1587 4.1587 4.4360 4.4360 5.2538 5.2538 10.1901 10.1901 11.5863 11.5863 11.7840 11.7840 12.5786 12.5786 13.0579 13.0579 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 0.2155 ( 4450 PWs) bands (ev): -14.0457 -14.0457 -13.6643 -13.6643 -10.8473 -10.8473 -9.3224 -9.3224 -9.1947 -9.1947 -9.0486 -9.0486 -4.0350 -4.0350 -3.8423 -3.8423 -2.4337 -2.4337 -0.9664 -0.9664 -0.4706 -0.4706 -0.2077 -0.2077 0.5995 0.5995 0.9679 0.9679 1.2542 1.2542 1.7039 1.7039 2.2724 2.2724 2.9673 2.9673 3.1020 3.1020 3.2850 3.2850 3.4665 3.4665 4.0801 4.0801 4.5716 4.5716 5.2083 5.2083 10.6680 10.6680 11.5742 11.5742 12.2131 12.2131 12.4250 12.4250 12.4896 12.4898 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 0.4309 ( 4474 PWs) bands (ev): -13.9155 -13.9155 -13.7696 -13.7696 -10.5013 -10.5013 -9.9450 -9.9450 -9.0905 -9.0905 -9.0323 -9.0323 -4.2745 -4.2745 -4.2295 -4.2295 -1.0606 -1.0606 -0.9315 -0.9315 -0.7134 -0.7134 -0.0810 -0.0810 0.5906 0.5906 0.8678 0.8678 1.4131 1.4131 1.7002 1.7002 2.2687 2.2687 2.3421 2.3421 3.2226 3.2226 3.3578 3.3578 3.6000 3.6000 3.9168 3.9168 4.8753 4.8753 5.1157 5.1157 11.1442 11.1442 11.2447 11.2447 11.4486 11.4486 11.5182 11.5182 12.2868 12.2868 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 0.2237-0.0000 ( 4439 PWs) bands (ev): -14.0470 -14.0470 -13.6332 -13.6331 -10.9390 -10.9387 -9.8294 -9.8269 -8.9623 -8.9591 -8.7131 -8.7059 -3.9269 -3.9255 -3.2765 -3.2745 -2.6928 -2.6919 -0.9752 -0.9673 -0.4176 -0.4137 -0.3118 -0.3107 -0.0327 -0.0297 1.1348 1.1423 1.2144 1.2249 1.7589 1.7680 2.2116 2.2184 2.7729 2.7791 3.0107 3.0147 3.2723 3.2841 3.4316 3.4450 4.1888 4.1904 4.3896 4.3921 5.1261 5.1296 10.7090 10.7096 11.5665 11.5712 12.0731 12.0748 12.6085 12.6142 12.9491 12.9556 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 0.2237 0.2155 ( 4458 PWs) bands (ev): -14.0003 -14.0002 -13.6653 -13.6652 -10.8194 -10.8193 -9.7258 -9.7238 -9.2642 -9.2617 -8.8089 -8.8030 -4.0261 -4.0242 -3.3692 -3.3670 -2.3011 -2.3000 -0.9497 -0.9465 -0.4573 -0.4544 -0.1675 -0.1647 0.2338 0.2401 0.8761 0.8797 1.4706 1.4755 1.6634 1.6655 2.2685 2.2740 2.6862 2.6889 2.8855 2.8904 3.2790 3.2840 3.3929 3.3999 4.0965 4.0979 4.5053 4.5074 5.0787 5.0812 11.0932 11.0941 11.5741 11.5788 11.9335 11.9353 12.3973 12.4003 12.5122 12.5150 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 0.2237 0.4309 ( 4461 PWs) bands (ev): -13.8849 -13.8848 -13.7568 -13.7567 -10.4617 -10.4613 -9.8991 -9.8978 -9.4293 -9.4285 -9.0801 -9.0771 -4.0495 -4.0477 -3.7672 -3.7655 -1.1683 -1.1641 -0.8931 -0.8913 -0.5571 -0.5539 -0.0815 -0.0800 0.4604 0.4625 0.8741 0.8810 1.1435 1.1476 1.6248 1.6264 2.2623 2.2677 2.3872 2.3952 3.0231 3.0289 3.1851 3.1927 3.5905 3.5940 3.9048 3.9063 4.7517 4.7532 4.9678 4.9682 11.1267 11.1291 11.4858 11.4901 11.6902 11.6937 11.8707 11.8742 12.2892 12.2906 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 0.4473-0.0000 ( 4445 PWs) bands (ev): -13.9495 -13.9495 -13.6548 -13.6547 -10.8375 -10.8370 -10.3846 -10.3834 -8.8185 -8.8125 -8.6656 -8.6580 -3.6614 -3.6602 -3.1126 -3.1108 -1.9844 -1.9819 -1.4006 -1.3918 -0.6882 -0.6840 -0.2238 -0.2230 0.3854 0.3904 0.9088 0.9181 1.3894 1.3899 1.5193 1.5201 2.1942 2.1994 2.3545 2.3552 2.8209 2.8300 3.0513 3.0575 3.3774 3.3861 3.9964 3.9973 4.4840 4.4870 4.8784 4.8820 11.7244 11.7285 11.9192 11.9254 12.2243 12.2337 12.4381 12.4434 13.1489 13.1512 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 0.4473 0.2155 ( 4447 PWs) bands (ev): -13.9148 -13.9147 -13.6760 -13.6759 -10.7034 -10.7031 -10.2647 -10.2638 -9.0998 -9.0952 -8.8841 -8.8780 -3.6079 -3.6061 -3.0336 -3.0317 -1.8492 -1.8485 -1.1198 -1.1155 -0.4680 -0.4628 -0.1426 -0.1378 0.1966 0.1979 0.5953 0.5980 1.3289 1.3299 1.5896 1.5907 2.0226 2.0248 2.4317 2.4341 2.8975 2.9009 3.1755 3.1785 3.3411 3.3439 4.0354 4.0367 4.4671 4.4692 4.8284 4.8311 11.6036 11.6055 11.7145 11.7153 11.9284 11.9298 12.4982 12.5026 13.0455 13.0459 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 0.4473 0.4309 ( 4449 PWs) bands (ev): -13.8302 -13.8301 -13.7388 -13.7386 -10.3178 -10.3173 -9.9518 -9.9513 -9.6693 -9.6674 -9.3782 -9.3752 -3.4106 -3.4085 -3.1282 -3.1265 -1.3872 -1.3837 -0.9576 -0.9539 -0.3368 -0.3327 -0.0154 -0.0125 0.3534 0.3632 0.6169 0.6240 1.0350 1.0413 1.3184 1.3236 2.0985 2.1010 2.3736 2.3777 2.9081 2.9087 2.9846 2.9901 3.5908 3.5932 3.9389 3.9395 4.5110 4.5120 4.6776 4.6785 11.5504 11.5577 11.7663 11.7732 12.1342 12.1394 12.3793 12.3858 12.6002 12.6061 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 0.1001-0.0000 ( 4439 PWs) bands (ev): -14.0470 -14.0470 -13.6332 -13.6331 -10.9390 -10.9387 -9.8294 -9.8269 -8.9623 -8.9591 -8.7131 -8.7059 -3.9269 -3.9255 -3.2765 -3.2745 -2.6928 -2.6919 -0.9752 -0.9673 -0.4176 -0.4137 -0.3118 -0.3107 -0.0327 -0.0297 1.1348 1.1423 1.2144 1.2249 1.7589 1.7680 2.2116 2.2184 2.7729 2.7791 3.0107 3.0147 3.2723 3.2841 3.4316 3.4450 4.1888 4.1904 4.3896 4.3921 5.1261 5.1296 10.7090 10.7096 11.5665 11.5712 12.0731 12.0748 12.6085 12.6142 12.9491 12.9556 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 0.1001 0.2155 ( 4458 PWs) bands (ev): -14.0003 -14.0002 -13.6653 -13.6652 -10.8194 -10.8193 -9.7258 -9.7238 -9.2642 -9.2617 -8.8089 -8.8030 -4.0261 -4.0242 -3.3692 -3.3670 -2.3011 -2.3000 -0.9497 -0.9465 -0.4573 -0.4544 -0.1675 -0.1647 0.2338 0.2401 0.8761 0.8797 1.4706 1.4755 1.6634 1.6655 2.2685 2.2740 2.6862 2.6889 2.8855 2.8904 3.2790 3.2840 3.3929 3.3999 4.0965 4.0979 4.5053 4.5074 5.0787 5.0812 11.0932 11.0941 11.5741 11.5788 11.9335 11.9353 12.3973 12.4003 12.5122 12.5150 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 0.1001 0.4309 ( 4461 PWs) bands (ev): -13.8849 -13.8848 -13.7568 -13.7567 -10.4617 -10.4613 -9.8991 -9.8978 -9.4293 -9.4285 -9.0801 -9.0771 -4.0495 -4.0477 -3.7672 -3.7655 -1.1683 -1.1641 -0.8931 -0.8913 -0.5571 -0.5539 -0.0815 -0.0800 0.4604 0.4625 0.8741 0.8810 1.1435 1.1476 1.6248 1.6264 2.2623 2.2677 2.3872 2.3952 3.0231 3.0289 3.1851 3.1927 3.5905 3.5940 3.9048 3.9063 4.7517 4.7532 4.9678 4.9682 11.1267 11.1291 11.4858 11.4901 11.6902 11.6937 11.8707 11.8742 12.2892 12.2906 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 0.3238-0.0000 ( 4449 PWs) bands (ev): -13.9873 -13.9872 -13.6398 -13.6398 -10.6111 -10.6104 -10.5578 -10.5567 -8.8233 -8.8173 -8.6505 -8.6428 -3.9396 -3.9381 -2.5443 -2.5418 -2.5358 -2.5315 -1.2654 -1.2566 -0.8529 -0.8446 -0.0210 -0.0187 0.5602 0.5663 0.5999 0.6106 1.2207 1.2332 1.9128 1.9254 2.1057 2.1201 2.4257 2.4337 2.6964 2.7073 3.2794 3.2894 3.4687 3.4691 3.9130 3.9149 4.3284 4.3302 4.9877 4.9937 11.3600 11.3624 11.7929 11.8024 12.3670 12.3751 12.7328 12.7347 13.0040 13.0043 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 0.3238 0.2155 ( 4452 PWs) bands (ev): -13.9478 -13.9477 -13.6665 -13.6665 -10.4979 -10.4975 -10.4141 -10.4134 -9.0854 -9.0807 -8.8878 -8.8817 -3.8729 -3.8719 -2.7288 -2.7269 -2.1498 -2.1485 -0.9378 -0.9328 -0.6621 -0.6525 0.1508 0.1547 0.2352 0.2391 0.3315 0.3350 1.1938 1.1969 2.0012 2.0056 2.0075 2.0122 2.3586 2.3625 2.7800 2.7869 3.2878 3.2879 3.5484 3.5489 4.0282 4.0301 4.2496 4.2507 4.9282 4.9332 11.4701 11.4706 11.6137 11.6207 11.8354 11.8409 12.7401 12.7419 12.8243 12.8247 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 0.3238 0.4309 ( 4453 PWs) bands (ev): -13.8505 -13.8504 -13.7430 -13.7429 -10.1617 -10.1611 -10.0095 -10.0089 -9.6403 -9.6379 -9.4364 -9.4334 -3.6017 -3.6014 -3.1547 -3.1541 -1.3475 -1.3441 -0.5842 -0.5827 -0.4993 -0.4989 -0.1393 -0.1385 0.0528 0.0641 0.7651 0.7727 0.9765 0.9852 1.7658 1.7695 1.9439 1.9524 2.2053 2.2148 2.9372 2.9429 3.1366 3.1443 3.7273 3.7278 4.0117 4.0120 4.3383 4.3389 4.6995 4.7018 11.4733 11.4820 11.5794 11.5805 12.0844 12.0859 12.4077 12.4191 12.4351 12.4379 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 0.5475-0.0000 ( 4452 PWs) bands (ev): -13.9050 -13.9049 -13.6518 -13.6517 -11.0911 -11.0907 -10.2096 -10.2080 -8.8162 -8.8103 -8.6928 -8.6851 -3.7750 -3.7736 -2.5349 -2.5341 -1.7849 -1.7814 -1.4979 -1.4934 -1.1903 -1.1857 -0.2356 -0.2296 0.3694 0.3725 0.8730 0.8856 1.3351 1.3447 1.9179 1.9280 1.9877 1.9961 2.3452 2.3553 2.6953 2.7004 3.0596 3.0708 3.3494 3.3532 3.9339 3.9350 4.5594 4.5608 4.7348 4.7391 11.8146 11.8278 12.0539 12.0598 12.3473 12.3526 12.5271 12.5330 13.3322 13.3357 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 0.5475 0.2155 ( 4458 PWs) bands (ev): -13.8754 -13.8753 -13.6703 -13.6703 -10.9362 -10.9361 -10.1035 -10.1025 -9.1376 -9.1330 -8.8877 -8.8816 -3.5362 -3.5352 -2.6162 -2.6138 -1.8881 -1.8850 -1.1176 -1.1141 -0.7242 -0.7161 -0.6011 -0.5982 0.4573 0.4633 0.9451 0.9495 1.0220 1.0244 1.7527 1.7536 2.0120 2.0151 2.3609 2.3629 2.8595 2.8649 3.0876 3.0943 3.4297 3.4309 3.9668 3.9681 4.4748 4.4764 4.6639 4.6679 11.5557 11.5663 11.7984 11.8003 12.0664 12.0698 12.6756 12.6776 13.1965 13.1992 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 0.5475 0.4309 ( 4464 PWs) bands (ev): -13.8033 -13.8032 -13.7248 -13.7247 -10.4920 -10.4913 -9.8760 -9.8746 -9.7396 -9.7386 -9.3315 -9.3284 -3.0955 -3.0945 -2.7516 -2.7506 -1.8220 -1.8209 -1.3723 -1.3718 -0.2911 -0.2884 0.1680 0.1769 0.4306 0.4353 0.7104 0.7116 0.9347 0.9424 1.5413 1.5492 1.9116 1.9179 2.2526 2.2576 2.9167 2.9191 3.0654 3.0688 3.7073 3.7080 4.0047 4.0065 4.2755 4.2768 4.4364 4.4393 11.6697 11.6735 11.8628 11.8741 12.2088 12.2118 12.5013 12.5039 12.7651 12.7735 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 ( 4446 PWs) bands (ev): -13.9257 -13.9256 -13.6438 -13.6435 -11.2912 -11.2910 -9.7066 -9.7037 -8.9796 -8.9764 -8.7275 -8.7203 -3.7742 -3.7723 -2.9694 -2.9663 -2.0859 -2.0822 -1.1990 -1.1904 -0.7531 -0.7485 -0.6940 -0.6914 0.3130 0.3151 0.7142 0.7261 1.5881 1.5929 2.0849 2.0896 2.1632 2.1645 2.3321 2.3398 2.7219 2.7291 3.1145 3.1306 3.2431 3.2586 4.2663 4.2687 4.5340 4.5373 4.9397 4.9426 11.3780 11.3839 11.6434 11.6451 12.1515 12.1578 12.6313 12.6375 13.0244 13.0280 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 0.2155 ( 4458 PWs) bands (ev): -13.8926 -13.8925 -13.6645 -13.6643 -11.1437 -11.1437 -9.6318 -9.6295 -9.3134 -9.3107 -8.8194 -8.8134 -3.5783 -3.5757 -3.0699 -3.0671 -2.1086 -2.1056 -1.2366 -1.2325 -0.8254 -0.8213 -0.1661 -0.1584 0.3580 0.3618 0.9462 0.9527 1.3608 1.3626 1.9489 1.9517 2.1113 2.1140 2.4429 2.4487 2.7668 2.7726 3.1151 3.1218 3.2148 3.2234 4.1438 4.1463 4.5642 4.5665 4.8563 4.8579 11.4764 11.4833 11.8515 11.8569 12.0017 12.0039 12.3312 12.3331 12.7369 12.7387 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 0.4309 ( 4463 PWs) bands (ev): -13.8122 -13.8120 -13.7251 -13.7249 -10.7126 -10.7122 -10.0568 -10.0556 -9.3617 -9.3607 -9.0636 -9.0606 -3.4786 -3.4754 -3.2609 -3.2578 -1.7393 -1.7368 -1.4392 -1.4376 -0.3597 -0.3561 0.4165 0.4194 0.6231 0.6271 0.8681 0.8686 1.0598 1.0615 1.2943 1.3022 2.2648 2.2677 2.4787 2.4818 2.9408 2.9425 2.9612 2.9644 3.4902 3.4933 3.8680 3.8695 4.6242 4.6261 4.7228 4.7240 11.2531 11.2549 11.6428 11.6437 12.0408 12.0467 12.2278 12.2370 12.5687 12.5722 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 = 0.2000-0.1235-0.0000 ( 4457 PWs) bands (ev): -14.0155 -14.0154 -13.6310 -13.6307 -11.1952 -11.1951 -9.2187 -9.2180 -9.1023 -9.0999 -8.9680 -8.9640 -3.7597 -3.7576 -3.4307 -3.4279 -2.6229 -2.6199 -1.0232 -1.0194 -0.5943 -0.5907 -0.1485 -0.1481 0.0108 0.0110 0.5830 0.5841 1.4458 1.4459 2.1287 2.1295 2.2005 2.2027 2.6682 2.6700 2.9042 2.9042 3.3472 3.3477 3.3910 3.3916 4.2236 4.2243 4.6020 4.6022 5.1414 5.1415 10.7979 10.7983 11.1226 11.1284 12.2084 12.2118 12.5830 12.5837 12.8736 12.8751 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 = 0.2000-0.1235 0.2155 ( 4461 PWs) bands (ev): -13.9715 -13.9714 -13.6605 -13.6602 -11.0633 -11.0632 -9.3839 -9.3839 -9.1752 -9.1746 -9.0093 -9.0078 -3.7444 -3.7423 -3.6120 -3.6096 -2.3614 -2.3589 -1.1436 -1.1412 -0.6677 -0.6645 0.0661 0.0664 0.3473 0.3481 0.9924 0.9935 1.2287 1.2290 1.9554 1.9560 2.3236 2.3265 2.6222 2.6225 2.9376 2.9392 3.1946 3.1958 3.3031 3.3036 4.0553 4.0556 4.7147 4.7148 5.0603 5.0604 11.2203 11.2208 11.3160 11.3216 12.3033 12.3059 12.3830 12.3845 12.6292 12.6296 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 = 0.2000-0.1235 0.4309 ( 4451 PWs) bands (ev): -13.8635 -13.8633 -13.7448 -13.7445 -10.6706 -10.6705 -10.0551 -10.0548 -9.0824 -9.0818 -9.0189 -9.0183 -3.9444 -3.9426 -3.9086 -3.9067 -1.4370 -1.4343 -1.2046 -1.2041 -0.5113 -0.5078 0.1839 0.1844 0.8066 0.8067 1.0028 1.0036 1.0853 1.0863 1.3479 1.3489 2.4873 2.4908 2.5010 2.5027 3.0717 3.0728 3.1984 3.1994 3.4212 3.4216 3.7780 3.7785 4.8760 4.8761 4.9797 4.9801 11.1642 11.1660 11.1824 11.1838 11.8367 11.8452 11.9211 11.9281 12.4291 12.4307 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 0.2003-0.0000 ( 4445 PWs) bands (ev): -13.9495 -13.9495 -13.6548 -13.6547 -10.8375 -10.8370 -10.3846 -10.3834 -8.8185 -8.8125 -8.6656 -8.6580 -3.6614 -3.6602 -3.1126 -3.1108 -1.9844 -1.9819 -1.4006 -1.3918 -0.6882 -0.6840 -0.2238 -0.2230 0.3854 0.3904 0.9088 0.9181 1.3894 1.3899 1.5193 1.5201 2.1942 2.1994 2.3545 2.3552 2.8209 2.8300 3.0513 3.0575 3.3774 3.3861 3.9964 3.9973 4.4840 4.4870 4.8784 4.8820 11.7244 11.7285 11.9192 11.9254 12.2243 12.2337 12.4381 12.4434 13.1489 13.1512 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 0.2003 0.2155 ( 4447 PWs) bands (ev): -13.9148 -13.9147 -13.6760 -13.6759 -10.7034 -10.7031 -10.2647 -10.2638 -9.0998 -9.0952 -8.8841 -8.8780 -3.6079 -3.6061 -3.0336 -3.0317 -1.8492 -1.8485 -1.1198 -1.1155 -0.4680 -0.4628 -0.1426 -0.1378 0.1966 0.1979 0.5953 0.5980 1.3289 1.3299 1.5896 1.5907 2.0226 2.0248 2.4317 2.4341 2.8975 2.9009 3.1755 3.1785 3.3411 3.3439 4.0354 4.0367 4.4671 4.4692 4.8284 4.8311 11.6036 11.6055 11.7145 11.7153 11.9284 11.9298 12.4982 12.5026 13.0455 13.0459 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 0.2003 0.4309 ( 4449 PWs) bands (ev): -13.8302 -13.8301 -13.7388 -13.7386 -10.3178 -10.3173 -9.9518 -9.9513 -9.6693 -9.6674 -9.3782 -9.3752 -3.4106 -3.4085 -3.1282 -3.1265 -1.3872 -1.3837 -0.9576 -0.9539 -0.3368 -0.3327 -0.0154 -0.0125 0.3534 0.3632 0.6169 0.6240 1.0350 1.0413 1.3184 1.3236 2.0985 2.1010 2.3736 2.3777 2.9081 2.9087 2.9846 2.9901 3.5908 3.5932 3.9389 3.9395 4.5110 4.5120 4.6776 4.6785 11.5504 11.5577 11.7663 11.7732 12.1342 12.1394 12.3793 12.3858 12.6002 12.6061 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 0.4240-0.0000 ( 4452 PWs) bands (ev): -13.9050 -13.9049 -13.6518 -13.6517 -11.0911 -11.0907 -10.2096 -10.2080 -8.8162 -8.8103 -8.6928 -8.6851 -3.7750 -3.7736 -2.5349 -2.5341 -1.7849 -1.7814 -1.4979 -1.4934 -1.1903 -1.1857 -0.2356 -0.2296 0.3694 0.3725 0.8730 0.8856 1.3351 1.3447 1.9179 1.9280 1.9877 1.9961 2.3452 2.3553 2.6953 2.7004 3.0596 3.0708 3.3494 3.3532 3.9339 3.9350 4.5594 4.5608 4.7348 4.7391 11.8146 11.8278 12.0539 12.0598 12.3473 12.3526 12.5271 12.5330 13.3322 13.3357 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 0.4240 0.2155 ( 4458 PWs) bands (ev): -13.8754 -13.8753 -13.6703 -13.6703 -10.9362 -10.9361 -10.1035 -10.1025 -9.1376 -9.1330 -8.8877 -8.8816 -3.5362 -3.5352 -2.6162 -2.6138 -1.8881 -1.8850 -1.1176 -1.1141 -0.7242 -0.7161 -0.6011 -0.5982 0.4573 0.4633 0.9451 0.9495 1.0220 1.0244 1.7527 1.7536 2.0120 2.0151 2.3609 2.3629 2.8595 2.8649 3.0876 3.0943 3.4297 3.4309 3.9668 3.9681 4.4748 4.4764 4.6639 4.6679 11.5557 11.5663 11.7984 11.8003 12.0664 12.0698 12.6756 12.6776 13.1965 13.1992 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 0.4240 0.4309 ( 4464 PWs) bands (ev): -13.8033 -13.8032 -13.7248 -13.7247 -10.4920 -10.4913 -9.8760 -9.8746 -9.7396 -9.7386 -9.3315 -9.3284 -3.0955 -3.0945 -2.7516 -2.7506 -1.8220 -1.8209 -1.3723 -1.3718 -0.2911 -0.2884 0.1680 0.1769 0.4306 0.4353 0.7104 0.7116 0.9347 0.9424 1.5413 1.5492 1.9116 1.9179 2.2526 2.2576 2.9167 2.9191 3.0654 3.0688 3.7073 3.7080 4.0047 4.0065 4.2755 4.2768 4.4364 4.4393 11.6697 11.6735 11.8628 11.8741 12.2088 12.2118 12.5012 12.5039 12.7651 12.7735 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 0.6476-0.0000 ( 4454 PWs) bands (ev): -13.8448 -13.8448 -13.6431 -13.6431 -11.5013 -11.5012 -9.6365 -9.6334 -8.9945 -8.9913 -8.7411 -8.7338 -3.8415 -3.8408 -2.0462 -2.0419 -1.8877 -1.8874 -1.2303 -1.2254 -1.2140 -1.2112 -1.1595 -1.1505 0.3292 0.3416 0.7240 0.7278 1.7906 1.7926 2.0367 2.0435 2.1097 2.1182 2.3956 2.4010 2.6650 2.6753 2.9196 2.9244 3.0342 3.0361 4.4240 4.4283 4.4445 4.4481 4.8445 4.8482 11.6718 11.6782 11.9498 11.9501 12.2658 12.2696 12.6859 12.6955 13.0012 13.0037 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 0.6476 0.2155 ( 4456 PWs) bands (ev): -13.8220 -13.8219 -13.6585 -13.6585 -11.3353 -11.3353 -9.5575 -9.5551 -9.3705 -9.3681 -8.8295 -8.8235 -3.4200 -3.4199 -2.4681 -2.4642 -1.9532 -1.9529 -1.6935 -1.6928 -0.9829 -0.9807 -0.4458 -0.4366 0.5653 0.5719 0.8253 0.8296 1.7333 1.7359 1.8297 1.8309 2.1076 2.1104 2.3938 2.3949 2.6448 2.6495 2.8794 2.8813 3.1981 3.2001 4.3301 4.3338 4.3905 4.3931 4.7222 4.7247 11.6360 11.6446 11.9469 11.9473 12.2443 12.2451 12.2492 12.2584 13.2230 13.2309 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 0.6476 0.4309 ( 4467 PWs) bands (ev): -13.7656 -13.7655 -13.7030 -13.7029 -10.8565 -10.8561 -10.1373 -10.1361 -9.3414 -9.3411 -9.0618 -9.0589 -2.6844 -2.6839 -2.6596 -2.6581 -2.3490 -2.3490 -2.1919 -2.1918 -0.2042 -0.2031 0.3376 0.3438 0.6278 0.6285 0.8603 0.8638 1.2824 1.2866 1.7450 1.7548 1.9098 1.9141 2.1578 2.1602 2.8996 2.9000 2.9917 2.9921 3.5307 3.5336 4.0067 4.0092 4.3670 4.3684 4.4987 4.4988 11.3722 11.3739 11.9035 11.9068 11.9607 11.9688 12.3798 12.3899 12.6393 12.6402 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 = 0.4000-0.2471-0.0000 ( 4468 PWs) bands (ev): -13.8591 -13.8591 -13.6372 -13.6370 -11.5638 -11.5637 -9.1944 -9.1940 -9.0792 -9.0770 -8.9702 -8.9670 -3.8656 -3.8643 -2.3602 -2.3548 -2.0988 -2.0943 -1.4162 -1.4092 -1.0423 -1.0362 -0.5153 -0.5139 0.0079 0.0093 0.6402 0.6403 1.9244 1.9272 1.9880 1.9881 2.2553 2.2603 2.3036 2.3038 2.7142 2.7157 2.9348 2.9364 3.1385 3.1394 4.2975 4.2975 4.7510 4.7516 4.9931 4.9932 11.3262 11.3309 11.9092 11.9102 12.0019 12.0021 12.6179 12.6186 12.6552 12.6562 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 = 0.4000-0.2471 0.2155 ( 4449 PWs) bands (ev): -13.8337 -13.8336 -13.6542 -13.6540 -11.4016 -11.4016 -9.4461 -9.4461 -9.1593 -9.1590 -8.9859 -8.9851 -3.4695 -3.4682 -2.6291 -2.6254 -2.4002 -2.3979 -1.6091 -1.6051 -0.9008 -0.8978 0.0129 0.0135 0.3774 0.3779 0.7471 0.7482 1.8065 1.8084 2.0434 2.0437 2.2564 2.2610 2.3254 2.3278 2.5028 2.5058 2.9150 2.9166 3.1566 3.1572 4.1803 4.1803 4.7346 4.7348 4.8383 4.8384 11.5178 11.5233 11.9956 11.9958 12.1310 12.1344 12.4911 12.4942 12.7508 12.7522 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 = 0.4000-0.2471 0.4309 ( 4474 PWs) bands (ev): -13.7714 -13.7713 -13.7029 -13.7027 -10.9305 -10.9303 -10.2155 -10.2153 -9.0804 -9.0801 -9.0134 -9.0131 -3.2040 -3.2024 -3.0609 -3.0589 -2.2188 -2.2183 -1.8391 -1.8379 -0.2433 -0.2414 0.5594 0.5600 0.5968 0.5985 0.8743 0.8762 1.3671 1.3679 1.5093 1.5102 2.2484 2.2497 2.3235 2.3265 2.8694 2.8702 2.9352 2.9360 3.4042 3.4046 3.8471 3.8477 4.6874 4.6877 4.6888 4.6889 11.3577 11.3597 11.3834 11.3852 12.0326 12.0399 12.1664 12.1721 12.7615 12.7637 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 = 0.4000-0.0234-0.0000 ( 4446 PWs) bands (ev): -13.9257 -13.9256 -13.6438 -13.6435 -11.2912 -11.2910 -9.7066 -9.7037 -8.9796 -8.9764 -8.7275 -8.7203 -3.7742 -3.7723 -2.9694 -2.9663 -2.0859 -2.0822 -1.1990 -1.1904 -0.7531 -0.7485 -0.6940 -0.6914 0.3130 0.3151 0.7142 0.7261 1.5881 1.5929 2.0849 2.0896 2.1632 2.1645 2.3321 2.3398 2.7219 2.7291 3.1145 3.1306 3.2431 3.2586 4.2663 4.2687 4.5340 4.5373 4.9397 4.9426 11.3780 11.3839 11.6434 11.6451 12.1515 12.1578 12.6313 12.6375 13.0243 13.0279 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 = 0.4000-0.0234 0.2155 ( 4458 PWs) bands (ev): -13.8926 -13.8925 -13.6645 -13.6643 -11.1437 -11.1437 -9.6318 -9.6295 -9.3134 -9.3107 -8.8194 -8.8134 -3.5783 -3.5757 -3.0699 -3.0671 -2.1086 -2.1056 -1.2366 -1.2325 -0.8254 -0.8213 -0.1661 -0.1584 0.3580 0.3618 0.9462 0.9527 1.3608 1.3626 1.9489 1.9517 2.1113 2.1140 2.4429 2.4487 2.7668 2.7726 3.1151 3.1218 3.2148 3.2234 4.1438 4.1463 4.5642 4.5665 4.8563 4.8579 11.4764 11.4833 11.8515 11.8569 12.0017 12.0039 12.3312 12.3331 12.7369 12.7387 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 = 0.4000-0.0234 0.4309 ( 4463 PWs) bands (ev): -13.8122 -13.8120 -13.7251 -13.7249 -10.7126 -10.7122 -10.0568 -10.0556 -9.3617 -9.3607 -9.0636 -9.0606 -3.4786 -3.4754 -3.2609 -3.2578 -1.7393 -1.7368 -1.4392 -1.4376 -0.3597 -0.3561 0.4165 0.4194 0.6231 0.6271 0.8681 0.8686 1.0598 1.0615 1.2943 1.3022 2.2648 2.2677 2.4787 2.4818 2.9408 2.9425 2.9612 2.9644 3.4902 3.4933 3.8680 3.8695 4.6242 4.6261 4.7228 4.7240 11.2531 11.2549 11.6428 11.6437 12.0408 12.0467 12.2278 12.2370 12.5687 12.5722 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 6.4909 ev ! total energy = -193.24509182 Ry Harris-Foulkes estimate = -193.24509183 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.35241750 Ry hartree contribution = 59.16855081 Ry xc contribution = -63.94435611 Ry ewald contribution = -124.11686903 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Si2N2O.save init_run : 11.94s CPU 25.13s WALL ( 1 calls) electrons : 209.67s CPU 214.56s WALL ( 1 calls) Called by init_run: wfcinit : 5.17s CPU 6.91s WALL ( 1 calls) potinit : 0.71s CPU 2.64s WALL ( 1 calls) Called by electrons: c_bands : 177.02s CPU 178.72s WALL ( 16 calls) sum_band : 25.81s CPU 27.03s WALL ( 16 calls) v_of_rho : 0.52s CPU 1.56s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.49s CPU 1.01s WALL ( 17 calls) newd : 5.35s CPU 5.82s WALL ( 17 calls) mix_rho : 0.56s CPU 1.47s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.69s WALL ( 1287 calls) cegterg : 169.22s CPU 170.47s WALL ( 624 calls) Called by sum_band: sum_band:bec : 3.53s CPU 3.65s WALL ( 624 calls) addusdens : 1.58s CPU 1.67s WALL ( 16 calls) Called by *egterg: h_psi : 90.39s CPU 92.49s WALL ( 2377 calls) s_psi : 13.90s CPU 14.06s WALL ( 2377 calls) g_psi : 0.16s CPU 0.17s WALL ( 1714 calls) cdiaghg : 41.25s CPU 41.01s WALL ( 2338 calls) cegterg:over : 12.02s CPU 11.54s WALL ( 1714 calls) cegterg:upda : 2.13s CPU 2.76s WALL ( 1714 calls) cegterg:last : 1.05s CPU 1.30s WALL ( 624 calls) Called by h_psi: h_psi:vloc : 62.72s CPU 63.90s WALL ( 2377 calls) h_psi:vnl : 27.55s CPU 28.34s WALL ( 2377 calls) add_vuspsi : 10.53s CPU 11.15s WALL ( 2377 calls) General routines calbec : 23.29s CPU 23.22s WALL ( 3001 calls) fft : 1.30s CPU 2.71s WALL ( 511 calls) ffts : 0.10s CPU 0.09s WALL ( 132 calls) fftw : 70.05s CPU 71.23s WALL ( 451160 calls) interpolate : 0.28s CPU 0.29s WALL ( 132 calls) Parallel routines fft_scatter : 46.19s CPU 46.77s WALL ( 451803 calls) PWSCF : 3m50.11s CPU 4m40.86s WALL This run was terminated on: 4:22:46 5Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=