Program PWSCF v.5.1.1 starts on 3Nov2015 at 5:12:31 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 40 40 11 2174 2174 322 Max 41 41 12 2179 2179 328 Sum 1935 1935 543 104477 104477 15547 bravais-lattice index = 14 lattice parameter (alat) = 7.2943 a.u. unit-cell volume = 742.3509 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 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)= 7.294342 celldm(2)= 1.108808 celldm(3)= 1.725557 celldm(4)= 0.024918 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.108808 0.000000 ) a(3) = ( 0.000000 0.042998 1.725021 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.901869 -0.022480 ) b(3) = ( 0.000000 0.000000 0.579703 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 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 Li 3.00 6.94100 Li( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s 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 s 2 -E -1 -s -2 Cartesian axes number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0059524 k( 2) = ( 0.0000000 0.0000000 0.1449258), wk = 0.0119048 k( 3) = ( 0.0000000 0.0000000 -0.2898516), wk = 0.0059524 k( 4) = ( 0.0000000 0.1503115 -0.0037467), wk = 0.0119048 k( 5) = ( 0.0000000 0.1503115 0.1411791), wk = 0.0119048 k( 6) = ( 0.0000000 0.1503115 -0.2935982), wk = 0.0119048 k( 7) = ( 0.0000000 0.1503115 -0.1486724), wk = 0.0119048 k( 8) = ( 0.0000000 0.3006231 -0.0074933), wk = 0.0119048 k( 9) = ( 0.0000000 0.3006231 0.1374325), wk = 0.0119048 k( 10) = ( 0.0000000 0.3006231 -0.2973449), wk = 0.0119048 k( 11) = ( 0.0000000 0.3006231 -0.1524191), wk = 0.0119048 k( 12) = ( 0.0000000 -0.4509346 0.0112400), wk = 0.0059524 k( 13) = ( 0.0000000 -0.4509346 0.1561657), wk = 0.0119048 k( 14) = ( 0.0000000 -0.4509346 -0.2786116), wk = 0.0059524 k( 15) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0119048 k( 16) = ( 0.1428571 -0.0000000 0.1449258), wk = 0.0238095 k( 17) = ( 0.1428571 -0.0000000 -0.2898516), wk = 0.0119048 k( 18) = ( 0.1428571 0.1503115 -0.0037467), wk = 0.0238095 k( 19) = ( 0.1428571 0.1503115 0.1411791), wk = 0.0238095 k( 20) = ( 0.1428571 0.1503115 -0.2935982), wk = 0.0238095 k( 21) = ( 0.1428571 0.1503115 -0.1486724), wk = 0.0238095 k( 22) = ( 0.1428571 0.3006231 -0.0074933), wk = 0.0238095 k( 23) = ( 0.1428571 0.3006231 0.1374325), wk = 0.0238095 k( 24) = ( 0.1428571 0.3006231 -0.2973449), wk = 0.0238095 k( 25) = ( 0.1428571 0.3006231 -0.1524191), wk = 0.0238095 k( 26) = ( 0.1428571 -0.4509346 0.0112400), wk = 0.0119048 k( 27) = ( 0.1428571 -0.4509346 0.1561657), wk = 0.0238095 k( 28) = ( 0.1428571 -0.4509346 -0.2786116), wk = 0.0119048 k( 29) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0119048 k( 30) = ( 0.2857143 -0.0000000 0.1449258), wk = 0.0238095 k( 31) = ( 0.2857143 -0.0000000 -0.2898516), wk = 0.0119048 k( 32) = ( 0.2857143 0.1503115 -0.0037467), wk = 0.0238095 k( 33) = ( 0.2857143 0.1503115 0.1411791), wk = 0.0238095 k( 34) = ( 0.2857143 0.1503115 -0.2935982), wk = 0.0238095 k( 35) = ( 0.2857143 0.1503115 -0.1486724), wk = 0.0238095 k( 36) = ( 0.2857143 0.3006231 -0.0074933), wk = 0.0238095 k( 37) = ( 0.2857143 0.3006231 0.1374325), wk = 0.0238095 k( 38) = ( 0.2857143 0.3006231 -0.2973449), wk = 0.0238095 k( 39) = ( 0.2857143 0.3006231 -0.1524191), wk = 0.0238095 k( 40) = ( 0.2857143 -0.4509346 0.0112400), wk = 0.0119048 k( 41) = ( 0.2857143 -0.4509346 0.1561657), wk = 0.0238095 k( 42) = ( 0.2857143 -0.4509346 -0.2786116), wk = 0.0119048 k( 43) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0119048 k( 44) = ( 0.4285714 -0.0000000 0.1449258), wk = 0.0238095 k( 45) = ( 0.4285714 -0.0000000 -0.2898516), wk = 0.0119048 k( 46) = ( 0.4285714 0.1503115 -0.0037467), wk = 0.0238095 k( 47) = ( 0.4285714 0.1503115 0.1411791), wk = 0.0238095 k( 48) = ( 0.4285714 0.1503115 -0.2935982), wk = 0.0238095 k( 49) = ( 0.4285714 0.1503115 -0.1486724), wk = 0.0238095 k( 50) = ( 0.4285714 0.3006231 -0.0074933), wk = 0.0238095 k( 51) = ( 0.4285714 0.3006231 0.1374325), wk = 0.0238095 k( 52) = ( 0.4285714 0.3006231 -0.2973449), wk = 0.0238095 k( 53) = ( 0.4285714 0.3006231 -0.1524191), wk = 0.0238095 k( 54) = ( 0.4285714 -0.4509346 0.0112400), wk = 0.0119048 k( 55) = ( 0.4285714 -0.4509346 0.1561657), wk = 0.0238095 k( 56) = ( 0.4285714 -0.4509346 -0.2786116), wk = 0.0119048 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0059524 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0119048 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0059524 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0119048 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0119048 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0119048 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0119048 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0119048 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0119048 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0119048 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0119048 k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0059524 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0059524 k( 15) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0119048 k( 16) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0238095 k( 17) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0119048 k( 18) = ( 0.1428571 0.1666667 -0.0000000), wk = 0.0238095 k( 19) = ( 0.1428571 0.1666667 0.2500000), wk = 0.0238095 k( 20) = ( 0.1428571 0.1666667 -0.5000000), wk = 0.0238095 k( 21) = ( 0.1428571 0.1666667 -0.2500000), wk = 0.0238095 k( 22) = ( 0.1428571 0.3333333 0.0000000), wk = 0.0238095 k( 23) = ( 0.1428571 0.3333333 0.2500000), wk = 0.0238095 k( 24) = ( 0.1428571 0.3333333 -0.5000000), wk = 0.0238095 k( 25) = ( 0.1428571 0.3333333 -0.2500000), wk = 0.0238095 k( 26) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0119048 k( 27) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0238095 k( 28) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0119048 k( 29) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0119048 k( 30) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0238095 k( 31) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0119048 k( 32) = ( 0.2857143 0.1666667 0.0000000), wk = 0.0238095 k( 33) = ( 0.2857143 0.1666667 0.2500000), wk = 0.0238095 k( 34) = ( 0.2857143 0.1666667 -0.5000000), wk = 0.0238095 k( 35) = ( 0.2857143 0.1666667 -0.2500000), wk = 0.0238095 k( 36) = ( 0.2857143 0.3333333 -0.0000000), wk = 0.0238095 k( 37) = ( 0.2857143 0.3333333 0.2500000), wk = 0.0238095 k( 38) = ( 0.2857143 0.3333333 -0.5000000), wk = 0.0238095 k( 39) = ( 0.2857143 0.3333333 -0.2500000), wk = 0.0238095 k( 40) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0119048 k( 41) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0238095 k( 42) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0119048 k( 43) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0119048 k( 44) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0238095 k( 45) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0119048 k( 46) = ( 0.4285714 0.1666667 0.0000000), wk = 0.0238095 k( 47) = ( 0.4285714 0.1666667 0.2500000), wk = 0.0238095 k( 48) = ( 0.4285714 0.1666667 -0.5000000), wk = 0.0238095 k( 49) = ( 0.4285714 0.1666667 -0.2500000), wk = 0.0238095 k( 50) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0238095 k( 51) = ( 0.4285714 0.3333333 0.2500000), wk = 0.0238095 k( 52) = ( 0.4285714 0.3333333 -0.5000000), wk = 0.0238095 k( 53) = ( 0.4285714 0.3333333 -0.2500000), wk = 0.0238095 k( 54) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0119048 k( 55) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0238095 k( 56) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0119048 Dense grid: 104477 G-vectors FFT dimensions: ( 48, 54, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 584, 42) NL pseudopotentials 0.50 Mb ( 292, 112) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2178) G-vector shells 0.02 Mb ( 2050) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 584, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.14 Mb ( 112, 2, 42) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 33.97065, renormalised to 34.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 48.4 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 66.5 secs total energy = -212.04518202 Ry Harris-Foulkes estimate = -213.21007110 Ry estimated scf accuracy < 2.68719709 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.90E-03, avg # of iterations = 2.0 total cpu time spent up to now is 83.8 secs total energy = -212.58849634 Ry Harris-Foulkes estimate = -212.67613566 Ry estimated scf accuracy < 0.29491067 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.67E-04, avg # of iterations = 2.9 total cpu time spent up to now is 100.7 secs total energy = -212.60933169 Ry Harris-Foulkes estimate = -212.62741853 Ry estimated scf accuracy < 0.05193982 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 3.1 total cpu time spent up to now is 116.7 secs total energy = -212.61207033 Ry Harris-Foulkes estimate = -212.61466420 Ry estimated scf accuracy < 0.00859366 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 3.2 total cpu time spent up to now is 137.1 secs total energy = -212.61327368 Ry Harris-Foulkes estimate = -212.61357168 Ry estimated scf accuracy < 0.00123913 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-06, avg # of iterations = 2.5 total cpu time spent up to now is 153.1 secs total energy = -212.61342898 Ry Harris-Foulkes estimate = -212.61345913 Ry estimated scf accuracy < 0.00035225 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 2.1 total cpu time spent up to now is 169.1 secs total energy = -212.61342954 Ry Harris-Foulkes estimate = -212.61353673 Ry estimated scf accuracy < 0.00030918 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.09E-07, avg # of iterations = 1.9 total cpu time spent up to now is 183.5 secs total energy = -212.61346071 Ry Harris-Foulkes estimate = -212.61346183 Ry estimated scf accuracy < 0.00000393 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 201.3 secs total energy = -212.61346191 Ry Harris-Foulkes estimate = -212.61346312 Ry estimated scf accuracy < 0.00000370 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 217.4 secs total energy = -212.61346260 Ry Harris-Foulkes estimate = -212.61346278 Ry estimated scf accuracy < 0.00000045 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 233.4 secs total energy = -212.61346270 Ry Harris-Foulkes estimate = -212.61346272 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-10, avg # of iterations = 2.1 total cpu time spent up to now is 248.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13093 PWs) bands (ev): -49.0356 -49.0356 -43.1565 -43.1565 -43.1413 -43.1413 -43.0915 -43.0915 -42.8759 -42.8759 -42.3971 -42.3971 -21.1308 -21.1308 -20.9667 -20.9667 -20.9268 -20.9268 -9.2991 -9.2991 -9.1051 -9.1051 -0.0579 -0.0579 0.6827 0.6827 1.2369 1.2369 1.3010 1.3010 1.9952 1.9952 2.0087 2.0087 2.1422 2.1422 5.3096 5.3096 5.4595 5.4595 8.4131 8.4131 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 0.7169 0.7169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1449 ( 13093 PWs) bands (ev): -49.0356 -49.0356 -43.1563 -43.1563 -43.1414 -43.1414 -43.0915 -43.0915 -42.8759 -42.8759 -42.3971 -42.3971 -21.1307 -21.1307 -20.9667 -20.9667 -20.9268 -20.9268 -9.2735 -9.2734 -9.1338 -9.1336 0.1177 0.1178 0.7557 0.7566 1.1754 1.1766 1.2931 1.2933 1.3569 1.3573 1.9175 1.9175 2.8093 2.8107 4.3873 4.3887 6.5434 6.5442 8.4788 8.4796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2899 ( 13098 PWs) bands (ev): -49.0356 -49.0356 -43.1562 -43.1562 -43.1415 -43.1415 -43.0915 -43.0915 -42.8759 -42.8759 -42.3971 -42.3971 -21.1307 -21.1307 -20.9667 -20.9667 -20.9268 -20.9268 -9.2241 -9.2241 -9.1859 -9.1859 0.5275 0.5275 0.6758 0.6758 0.9129 0.9129 1.0747 1.0747 1.3672 1.3672 1.8201 1.8201 3.4916 3.4916 3.6171 3.6171 7.5083 7.5083 8.1008 8.1008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1503-0.0037 ( 13110 PWs) bands (ev): -49.0356 -49.0356 -43.1563 -43.1563 -43.1412 -43.1412 -43.0915 -43.0915 -42.8760 -42.8760 -42.3971 -42.3971 -21.1313 -21.1313 -20.9673 -20.9673 -20.9268 -20.9268 -9.3017 -9.3017 -9.1154 -9.1154 0.0697 0.0700 0.2298 0.2299 1.2553 1.2554 1.2870 1.2870 2.0304 2.0305 2.0436 2.0437 2.8918 2.8919 4.6853 4.6860 5.6504 5.6504 8.5116 8.5116 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1503 0.1412 ( 13112 PWs) bands (ev): -49.0356 -49.0356 -43.1562 -43.1562 -43.1413 -43.1413 -43.0915 -43.0915 -42.8760 -42.8760 -42.3971 -42.3971 -21.1313 -21.1312 -20.9673 -20.9673 -20.9268 -20.9268 -9.2777 -9.2775 -9.1422 -9.1420 0.1971 0.1974 0.3366 0.3369 1.1064 1.1068 1.3397 1.3397 1.6331 1.6334 1.9572 1.9573 3.2418 3.2427 4.3281 4.3295 6.4299 6.4306 8.3522 8.3528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1503-0.2936 ( 13106 PWs) bands (ev): -49.0356 -49.0356 -43.1561 -43.1561 -43.1414 -43.1414 -43.0915 -43.0915 -42.8760 -42.8760 -42.3971 -42.3971 -21.1312 -21.1312 -20.9673 -20.9673 -20.9268 -20.9268 -9.2303 -9.2303 -9.1923 -9.1923 0.3734 0.3738 0.4953 0.4970 0.9673 0.9686 1.2125 1.2127 1.4120 1.4120 1.8624 1.8624 3.7691 3.7699 3.8558 3.8569 7.1945 7.1952 7.8373 7.8377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1503-0.1487 ( 13092 PWs) bands (ev): -49.0356 -49.0356 -43.1561 -43.1561 -43.1414 -43.1414 -43.0915 -43.0915 -42.8760 -42.8760 -42.3971 -42.3971 -21.1312 -21.1312 -20.9673 -20.9673 -20.9268 -20.9268 -9.2767 -9.2765 -9.1434 -9.1432 0.2294 0.2296 0.2920 0.2920 1.1398 1.1399 1.3420 1.3420 1.6085 1.6088 1.9545 1.9545 3.3024 3.3034 4.3217 4.3225 6.1763 6.1773 8.3845 8.3847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3006-0.0075 ( 13114 PWs) bands (ev): -49.0355 -49.0355 -43.1558 -43.1558 -43.1412 -43.1412 -43.0915 -43.0915 -42.8762 -42.8762 -42.3971 -42.3971 -21.1323 -21.1323 -20.9685 -20.9684 -20.9267 -20.9267 -9.3069 -9.3069 -9.1358 -9.1358 -0.2898 -0.2898 0.4140 0.4143 1.1791 1.1791 1.3905 1.3905 2.1019 2.1020 2.1121 2.1122 3.5830 3.5836 4.2064 4.2064 6.3456 6.3462 7.5338 7.5340 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 0.9799 0.9799 0.9584 0.9581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3006 0.1374 ( 13118 PWs) bands (ev): -49.0355 -49.0355 -43.1559 -43.1559 -43.1412 -43.1412 -43.0915 -43.0915 -42.8761 -42.8761 -42.3971 -42.3971 -21.1323 -21.1323 -20.9684 -20.9684 -20.9267 -20.9267 -9.2851 -9.2849 -9.1602 -9.1600 -0.1504 -0.1500 0.4747 0.4747 0.9633 0.9636 1.4395 1.4395 1.8196 1.8196 2.0374 2.0374 3.9005 3.9012 4.2499 4.2504 6.7009 6.7010 7.5913 7.5915 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3006-0.2973 ( 13083 PWs) bands (ev): -49.0355 -49.0355 -43.1558 -43.1558 -43.1412 -43.1412 -43.0915 -43.0915 -42.8761 -42.8761 -42.3971 -42.3971 -21.1323 -21.1323 -20.9684 -20.9684 -20.9267 -20.9267 -9.2426 -9.2426 -9.2050 -9.2050 0.1191 0.1193 0.2819 0.2828 1.1028 1.1036 1.3607 1.3610 1.5056 1.5057 1.9511 1.9511 4.1841 4.1845 4.2768 4.2777 7.1139 7.1148 7.5623 7.5628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3006-0.1524 ( 13087 PWs) bands (ev): -49.0355 -49.0355 -43.1558 -43.1558 -43.1413 -43.1413 -43.0915 -43.0915 -42.8761 -42.8761 -42.3971 -42.3971 -21.1323 -21.1323 -20.9684 -20.9684 -20.9267 -20.9267 -9.2841 -9.2839 -9.1613 -9.1612 -0.1721 -0.1717 0.4966 0.4979 0.9970 0.9975 1.4419 1.4420 1.7999 1.7999 2.0345 2.0345 3.8401 3.8403 4.3153 4.3158 6.5348 6.5357 7.5683 7.5686 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4509 0.0112 ( 13126 PWs) bands (ev): -49.0355 -49.0355 -43.1556 -43.1556 -43.1412 -43.1412 -43.0915 -43.0915 -42.8762 -42.8762 -42.3971 -42.3971 -21.1328 -21.1328 -20.9690 -20.9690 -20.9267 -20.9267 -9.3096 -9.3096 -9.1460 -9.1460 -0.4737 -0.4737 0.6465 0.6465 1.1470 1.1470 1.4452 1.4452 2.1366 2.1366 2.1479 2.1479 3.0713 3.0713 5.0868 5.0868 6.6146 6.6146 7.0615 7.0615 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 0.7928 0.7928 0.6236 0.6236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4509 0.1562 ( 13110 PWs) bands (ev): -49.0355 -49.0355 -43.1557 -43.1557 -43.1412 -43.1412 -43.0915 -43.0915 -42.8762 -42.8762 -42.3971 -42.3971 -21.1328 -21.1328 -20.9690 -20.9690 -20.9267 -20.9267 -9.2883 -9.2881 -9.1697 -9.1695 -0.3285 -0.3281 0.7311 0.7342 0.8212 0.8236 1.4931 1.4931 1.8675 1.8675 2.0778 2.0778 3.5785 3.5787 4.9050 4.9053 6.9502 6.9505 7.3083 7.3090 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 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4509-0.2786 ( 13096 PWs) bands (ev): -49.0355 -49.0355 -43.1557 -43.1557 -43.1412 -43.1412 -43.0915 -43.0915 -42.8762 -42.8762 -42.3971 -42.3971 -21.1328 -21.1328 -20.9690 -20.9690 -20.9267 -20.9267 -9.2487 -9.2487 -9.2113 -9.2113 0.0091 0.0091 0.2071 0.2071 1.1770 1.1770 1.4171 1.4171 1.5546 1.5546 1.9976 1.9976 4.2948 4.2948 4.4441 4.4441 7.4841 7.4841 7.8369 7.8369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 13121 PWs) bands (ev): -49.0354 -49.0354 -43.1564 -43.1564 -43.1411 -43.1411 -43.0915 -43.0915 -42.8747 -42.8747 -42.3983 -42.3983 -21.1327 -21.1303 -20.9676 -20.9659 -20.9318 -20.9277 -9.2756 -9.2755 -9.0976 -9.0971 0.0274 0.0283 0.7515 0.7528 0.9722 0.9743 1.3184 1.3204 1.3543 1.3560 1.9086 1.9094 2.7999 2.8013 5.4782 5.4801 5.6978 5.6997 8.5384 8.5385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1449 ( 13106 PWs) bands (ev): -49.0354 -49.0354 -43.1563 -43.1563 -43.1412 -43.1412 -43.0915 -43.0915 -42.8747 -42.8747 -42.3983 -42.3983 -21.1327 -21.1302 -20.9675 -20.9658 -20.9318 -20.9277 -9.2527 -9.2525 -9.1229 -9.1224 0.1572 0.1579 0.8164 0.8193 0.9472 0.9516 1.1564 1.1586 1.2663 1.2669 1.8209 1.8212 3.1095 3.1109 4.5994 4.6008 6.7071 6.7079 8.4085 8.4093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2899 ( 13088 PWs) bands (ev): -49.0354 -49.0354 -43.1562 -43.1562 -43.1413 -43.1413 -43.0915 -43.0915 -42.8747 -42.8747 -42.3983 -42.3983 -21.1327 -21.1302 -20.9675 -20.9658 -20.9318 -20.9277 -9.2114 -9.2113 -9.1666 -9.1660 0.4570 0.4582 0.5648 0.5660 0.9661 0.9678 1.1102 1.1130 1.2609 1.2632 1.6607 1.6615 3.7698 3.7711 3.7801 3.7809 7.6511 7.6519 7.8953 7.8957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1503-0.0037 ( 13101 PWs) bands (ev): -49.0354 -49.0354 -43.1562 -43.1562 -43.1411 -43.1411 -43.0915 -43.0915 -42.8747 -42.8747 -42.3983 -42.3983 -21.1332 -21.1308 -20.9681 -20.9664 -20.9318 -20.9277 -9.2793 -9.2791 -9.1082 -9.1077 0.1488 0.1498 0.3120 0.3125 1.0368 1.0382 1.3000 1.3014 1.6302 1.6309 1.9450 1.9458 3.2621 3.2630 4.8160 4.8167 5.7834 5.7840 8.3432 8.3441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1503 0.1412 ( 13087 PWs) bands (ev): -49.0354 -49.0354 -43.1562 -43.1562 -43.1411 -43.1411 -43.0915 -43.0915 -42.8747 -42.8747 -42.3983 -42.3983 -21.1332 -21.1307 -20.9681 -20.9664 -20.9318 -20.9277 -9.2578 -9.2576 -9.1319 -9.1314 0.2345 0.2352 0.4052 0.4055 1.0804 1.0845 1.1863 1.1906 1.4239 1.4250 1.8676 1.8677 3.4625 3.4637 4.4518 4.4531 6.5547 6.5553 8.1966 8.1971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1503-0.2936 ( 13103 PWs) bands (ev): -49.0354 -49.0354 -43.1561 -43.1561 -43.1412 -43.1412 -43.0915 -43.0915 -42.8747 -42.8747 -42.3983 -42.3983 -21.1332 -21.1307 -20.9681 -20.9664 -20.9318 -20.9277 -9.2184 -9.2183 -9.1736 -9.1731 0.3993 0.4002 0.4647 0.4659 0.9998 1.0011 1.1217 1.1237 1.3319 1.3356 1.7241 1.7250 3.9162 3.9172 3.9889 3.9900 7.4361 7.4370 7.7437 7.7441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1503-0.1487 ( 13108 PWs) bands (ev): -49.0354 -49.0354 -43.1561 -43.1561 -43.1412 -43.1412 -43.0915 -43.0915 -42.8747 -42.8747 -42.3983 -42.3983 -21.1332 -21.1307 -20.9681 -20.9664 -20.9318 -20.9277 -9.2570 -9.2568 -9.1329 -9.1323 0.2677 0.2686 0.3600 0.3605 1.0748 1.0771 1.2162 1.2182 1.4167 1.4185 1.8635 1.8641 3.5230 3.5240 4.4434 4.4444 6.3454 6.3465 8.1103 8.1110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3006-0.0075 ( 13118 PWs) bands (ev): -49.0354 -49.0354 -43.1558 -43.1558 -43.1411 -43.1411 -43.0915 -43.0915 -42.8749 -42.8749 -42.3983 -42.3983 -21.1342 -21.1318 -20.9693 -20.9675 -20.9318 -20.9276 -9.2867 -9.2865 -9.1292 -9.1287 -0.1631 -0.1627 0.4781 0.4793 1.1561 1.1587 1.2787 1.2813 1.8295 1.8307 2.0164 2.0175 3.7481 3.7488 4.2853 4.2860 5.8422 5.8427 7.6028 7.6029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3006 0.1374 ( 13098 PWs) bands (ev): -49.0354 -49.0354 -43.1559 -43.1559 -43.1410 -43.1410 -43.0915 -43.0915 -42.8749 -42.8749 -42.3983 -42.3983 -21.1342 -21.1318 -20.9693 -20.9675 -20.9317 -20.9276 -9.2672 -9.2670 -9.1506 -9.1501 -0.0342 -0.0338 0.5325 0.5330 1.0183 1.0200 1.2639 1.2658 1.6230 1.6248 1.9547 1.9554 3.9690 3.9697 4.2653 4.2661 6.3030 6.3036 7.6941 7.6942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3006-0.2973 ( 13099 PWs) bands (ev): -49.0354 -49.0354 -43.1558 -43.1558 -43.1411 -43.1411 -43.0915 -43.0915 -42.8748 -42.8748 -42.3983 -42.3983 -21.1342 -21.1318 -20.9693 -20.9675 -20.9317 -20.9276 -9.2322 -9.2321 -9.1876 -9.1871 0.2285 0.2287 0.3611 0.3620 1.1068 1.1093 1.1670 1.1719 1.4488 1.4538 1.8440 1.8456 4.1617 4.1623 4.2528 4.2535 7.2154 7.2165 7.4967 7.4971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3006-0.1524 ( 13088 PWs) bands (ev): -49.0354 -49.0354 -43.1558 -43.1558 -43.1411 -43.1411 -43.0915 -43.0915 -42.8749 -42.8749 -42.3983 -42.3983 -21.1342 -21.1318 -20.9693 -20.9675 -20.9317 -20.9276 -9.2664 -9.2662 -9.1516 -9.1511 -0.0471 -0.0466 0.5315 0.5328 1.0577 1.0585 1.2648 1.2660 1.6152 1.6177 1.9516 1.9528 3.9184 3.9191 4.3338 4.3343 6.2175 6.2186 7.5351 7.5352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4509 0.0112 ( 13112 PWs) bands (ev): -49.0353 -49.0353 -43.1557 -43.1557 -43.1411 -43.1411 -43.0915 -43.0915 -42.8749 -42.8749 -42.3983 -42.3983 -21.1347 -21.1323 -20.9699 -20.9681 -20.9317 -20.9276 -9.2904 -9.2903 -9.1396 -9.1391 -0.3297 -0.3294 0.6922 0.6936 1.2043 1.2077 1.2879 1.2915 1.8953 1.8969 2.0520 2.0535 3.2654 3.2659 4.9073 4.9078 5.7745 5.7752 7.0935 7.0936 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 0.9995 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4509 0.1562 ( 13113 PWs) bands (ev): -49.0353 -49.0353 -43.1557 -43.1557 -43.1411 -43.1411 -43.0915 -43.0915 -42.8749 -42.8749 -42.3983 -42.3983 -21.1347 -21.1323 -20.9699 -20.9681 -20.9317 -20.9276 -9.2715 -9.2714 -9.1604 -9.1599 -0.1879 -0.1874 0.8135 0.8184 0.8535 0.8578 1.3296 1.3311 1.6895 1.6919 1.9981 1.9993 3.6623 3.6626 4.7273 4.7277 6.1703 6.1713 7.3237 7.3239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4509-0.2786 ( 13110 PWs) bands (ev): -49.0353 -49.0353 -43.1557 -43.1557 -43.1410 -43.1410 -43.0915 -43.0915 -42.8749 -42.8749 -42.3983 -42.3983 -21.1347 -21.1323 -20.9698 -20.9680 -20.9317 -20.9276 -9.2392 -9.2391 -9.1946 -9.1941 0.1399 0.1400 0.3337 0.3343 1.1419 1.1445 1.2234 1.2286 1.5050 1.5104 1.9044 1.9062 4.2021 4.2022 4.3437 4.3442 7.0929 7.0938 7.5470 7.5475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 13086 PWs) bands (ev): -49.0351 -49.0351 -43.1563 -43.1563 -43.1406 -43.1406 -43.0915 -43.0915 -42.8719 -42.8719 -42.4012 -42.4012 -21.1348 -21.1317 -20.9682 -20.9657 -20.9387 -20.9333 -9.2192 -9.2189 -9.0829 -9.0821 0.2539 0.2571 0.4700 0.4720 0.7681 0.7685 0.9804 0.9807 1.3132 1.3142 1.6428 1.6439 3.5652 3.5667 5.7602 5.7633 6.1179 6.1215 7.7985 7.7995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1449 ( 13094 PWs) bands (ev): -49.0351 -49.0351 -43.1562 -43.1562 -43.1407 -43.1407 -43.0915 -43.0915 -42.8719 -42.8719 -42.4012 -42.4012 -21.1348 -21.1317 -20.9682 -20.9657 -20.9387 -20.9332 -9.2047 -9.2045 -9.0985 -9.0977 0.1571 0.1580 0.4830 0.4837 0.8385 0.8402 1.0444 1.0451 1.2859 1.2873 1.6612 1.6619 3.7231 3.7246 5.0624 5.0637 6.5923 6.5934 7.5911 7.5913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2899 ( 13080 PWs) bands (ev): -49.0351 -49.0351 -43.1561 -43.1561 -43.1408 -43.1408 -43.0915 -43.0915 -42.8718 -42.8718 -42.4012 -42.4012 -21.1348 -21.1316 -20.9681 -20.9656 -20.9387 -20.9332 -9.1839 -9.1838 -9.1205 -9.1198 0.1461 0.1467 0.3374 0.3389 1.0207 1.0247 1.1593 1.1629 1.2496 1.2506 1.5787 1.5800 4.2055 4.2070 4.3202 4.3210 6.8847 6.8861 7.1840 7.1846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1503-0.0037 ( 13108 PWs) bands (ev): -49.0350 -49.0350 -43.1561 -43.1561 -43.1407 -43.1407 -43.0915 -43.0915 -42.8719 -42.8719 -42.4012 -42.4012 -21.1353 -21.1322 -20.9688 -20.9662 -20.9387 -20.9332 -9.2256 -9.2253 -9.0939 -9.0931 0.3372 0.3392 0.4468 0.4481 0.6834 0.6855 1.1511 1.1514 1.3172 1.3181 1.6856 1.6865 3.8113 3.8124 5.1733 5.1747 5.6489 5.6510 7.9334 7.9344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1503 0.1412 ( 13091 PWs) bands (ev): -49.0350 -49.0350 -43.1561 -43.1561 -43.1407 -43.1407 -43.0915 -43.0915 -42.8719 -42.8719 -42.4012 -42.4012 -21.1353 -21.1322 -20.9687 -20.9662 -20.9387 -20.9332 -9.2122 -9.2119 -9.1084 -9.1077 0.2411 0.2417 0.4689 0.4699 0.8523 0.8544 1.1171 1.1183 1.2545 1.2558 1.7024 1.7028 3.8891 3.8905 4.7118 4.7128 6.2074 6.2084 7.4400 7.4404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1503-0.2936 ( 13108 PWs) bands (ev): -49.0350 -49.0350 -43.1560 -43.1560 -43.1408 -43.1408 -43.0915 -43.0915 -42.8719 -42.8719 -42.4012 -42.4012 -21.1353 -21.1321 -20.9687 -20.9662 -20.9387 -20.9332 -9.1925 -9.1924 -9.1292 -9.1285 0.2314 0.2319 0.3927 0.3940 1.0150 1.0184 1.1075 1.1109 1.2551 1.2586 1.6377 1.6389 4.2042 4.2056 4.2840 4.2849 6.5804 6.5812 6.9314 6.9322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1503-0.1487 ( 13110 PWs) bands (ev): -49.0350 -49.0350 -43.1560 -43.1560 -43.1408 -43.1408 -43.0915 -43.0915 -42.8719 -42.8719 -42.4012 -42.4012 -21.1353 -21.1322 -20.9687 -20.9662 -20.9387 -20.9332 -9.2118 -9.2116 -9.1089 -9.1081 0.2700 0.2710 0.4133 0.4142 0.9106 0.9129 1.0527 1.0547 1.2830 1.2848 1.7065 1.7075 3.9473 3.9483 4.7161 4.7174 6.2104 6.2115 7.1707 7.1712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3006-0.0075 ( 13110 PWs) bands (ev): -49.0350 -49.0350 -43.1558 -43.1558 -43.1407 -43.1407 -43.0914 -43.0914 -42.8720 -42.8720 -42.4012 -42.4012 -21.1363 -21.1332 -20.9699 -20.9674 -20.9387 -20.9331 -9.2386 -9.2383 -9.1157 -9.1149 0.1770 0.1775 0.6559 0.6598 0.8593 0.8626 1.3206 1.3226 1.3402 1.3428 1.7739 1.7747 4.1497 4.1504 4.3301 4.3314 4.8439 4.8449 7.6975 7.6982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3006 0.1374 ( 13108 PWs) bands (ev): -49.0350 -49.0350 -43.1559 -43.1559 -43.1407 -43.1407 -43.0914 -43.0914 -42.8720 -42.8720 -42.4012 -42.4012 -21.1362 -21.1332 -20.9699 -20.9673 -20.9386 -20.9331 -9.2267 -9.2265 -9.1285 -9.1278 0.2585 0.2588 0.6134 0.6146 0.9878 0.9896 1.1591 1.1618 1.2581 1.2615 1.7900 1.7905 3.9995 4.0002 4.1357 4.1365 5.5907 5.5919 7.5105 7.5109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3006-0.2973 ( 13110 PWs) bands (ev): -49.0350 -49.0350 -43.1558 -43.1558 -43.1407 -43.1407 -43.0914 -43.0914 -42.8719 -42.8719 -42.4012 -42.4012 -21.1362 -21.1331 -20.9699 -20.9673 -20.9386 -20.9331 -9.2098 -9.2097 -9.1465 -9.1458 0.4389 0.4392 0.5014 0.5018 0.9913 0.9939 1.0091 1.0113 1.3220 1.3240 1.7516 1.7523 3.9440 3.9448 4.0689 4.0692 6.4731 6.4738 6.9771 6.9783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3006-0.1524 ( 13120 PWs) bands (ev): -49.0350 -49.0350 -43.1558 -43.1558 -43.1408 -43.1408 -43.0914 -43.0914 -42.8720 -42.8720 -42.4012 -42.4012 -21.1362 -21.1332 -20.9699 -20.9673 -20.9386 -20.9331 -9.2263 -9.2261 -9.1290 -9.1283 0.2785 0.2792 0.5546 0.5558 1.0219 1.0236 1.1542 1.1555 1.2712 1.2741 1.7959 1.7970 3.9740 3.9747 4.2202 4.2207 5.5798 5.5808 7.1213 7.1223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4509 0.0112 ( 13114 PWs) bands (ev): -49.0350 -49.0350 -43.1557 -43.1557 -43.1408 -43.1408 -43.0914 -43.0914 -42.8720 -42.8720 -42.4012 -42.4012 -21.1367 -21.1337 -20.9705 -20.9679 -20.9386 -20.9331 -9.2451 -9.2448 -9.1265 -9.1257 0.0834 0.0840 0.8241 0.8288 0.9818 0.9857 1.3250 1.3261 1.4265 1.4277 1.8200 1.8209 3.7888 3.7896 4.3723 4.3727 4.5292 4.5296 7.7118 7.7131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4509 0.1562 ( 13101 PWs) bands (ev): -49.0350 -49.0350 -43.1557 -43.1557 -43.1407 -43.1407 -43.0914 -43.0914 -42.8720 -42.8720 -42.4012 -42.4012 -21.1367 -21.1337 -20.9705 -20.9679 -20.9386 -20.9331 -9.2338 -9.2336 -9.1388 -9.1380 0.2114 0.2119 0.8072 0.8084 1.0746 1.0767 1.0860 1.0867 1.3306 1.3329 1.8400 1.8408 3.6408 3.6412 4.1896 4.1898 5.3137 5.3148 7.7666 7.7673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4509-0.2786 ( 13094 PWs) bands (ev): -49.0350 -49.0350 -43.1557 -43.1557 -43.1407 -43.1407 -43.0914 -43.0914 -42.8720 -42.8720 -42.4012 -42.4012 -21.1367 -21.1336 -20.9705 -20.9679 -20.9386 -20.9330 -9.2184 -9.2183 -9.1552 -9.1545 0.4950 0.4954 0.6762 0.6770 0.8558 0.8578 1.0350 1.0371 1.3709 1.3720 1.8113 1.8119 3.7363 3.7368 3.8922 3.8927 6.5284 6.5293 7.1198 7.1207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 13100 PWs) bands (ev): -49.0348 -49.0348 -43.1562 -43.1562 -43.1403 -43.1403 -43.0915 -43.0915 -42.8696 -42.8696 -42.4036 -42.4036 -21.1355 -21.1341 -20.9682 -20.9670 -20.9416 -20.9391 -9.1672 -9.1669 -9.0766 -9.0761 0.1441 0.1445 0.3525 0.3539 0.6930 0.6944 1.0716 1.0722 1.2318 1.2322 1.4249 1.4257 4.4476 4.4490 5.4191 5.4205 6.3888 6.3902 7.1323 7.1328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1449 ( 13086 PWs) bands (ev): -49.0348 -49.0348 -43.1561 -43.1561 -43.1404 -43.1404 -43.0915 -43.0915 -42.8696 -42.8696 -42.4036 -42.4036 -21.1355 -21.1341 -20.9682 -20.9670 -20.9416 -20.9390 -9.1647 -9.1645 -9.0791 -9.0787 0.0357 0.0359 0.1400 0.1408 0.9379 0.9389 1.2112 1.2129 1.2720 1.2730 1.4676 1.4686 4.5448 4.5462 5.4628 5.4643 5.8347 5.8362 6.5696 6.5703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2899 ( 13084 PWs) bands (ev): -49.0348 -49.0348 -43.1560 -43.1560 -43.1404 -43.1404 -43.0915 -43.0915 -42.8696 -42.8696 -42.4036 -42.4036 -21.1355 -21.1341 -20.9682 -20.9669 -20.9416 -20.9390 -9.1620 -9.1620 -9.0818 -9.0815 -0.0546 -0.0535 0.0239 0.0254 1.0711 1.0725 1.2546 1.2558 1.3657 1.3671 1.5571 1.5585 4.8906 4.8926 5.0081 5.0084 5.8256 5.8274 5.9985 5.9989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1503-0.0037 ( 13083 PWs) bands (ev): -49.0348 -49.0348 -43.1561 -43.1561 -43.1403 -43.1403 -43.0914 -43.0914 -42.8696 -42.8696 -42.4036 -42.4036 -21.1360 -21.1346 -20.9688 -20.9675 -20.9416 -20.9390 -9.1767 -9.1764 -9.0872 -9.0867 0.2413 0.2416 0.4440 0.4459 0.7856 0.7873 1.1036 1.1063 1.2055 1.2082 1.4371 1.4381 4.3495 4.3507 4.9243 4.9254 5.9283 5.9296 6.8925 6.8933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1503 0.1412 ( 13093 PWs) bands (ev): -49.0348 -49.0348 -43.1560 -43.1560 -43.1404 -43.1404 -43.0914 -43.0914 -42.8696 -42.8696 -42.4036 -42.4036 -21.1360 -21.1345 -20.9688 -20.9675 -20.9415 -20.9390 -9.1744 -9.1742 -9.0895 -9.0891 0.1498 0.1503 0.2627 0.2639 0.9744 0.9757 1.1959 1.1984 1.2496 1.2521 1.5137 1.5143 4.3682 4.3697 4.7803 4.7811 5.8049 5.8056 6.4685 6.4693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1503-0.2936 ( 13100 PWs) bands (ev): -49.0348 -49.0348 -43.1560 -43.1560 -43.1404 -43.1404 -43.0914 -43.0914 -42.8696 -42.8696 -42.4036 -42.4036 -21.1360 -21.1345 -20.9687 -20.9675 -20.9415 -20.9390 -9.1721 -9.1720 -9.0920 -9.0917 0.0744 0.0756 0.1499 0.1515 1.0716 1.0733 1.2174 1.2184 1.3653 1.3676 1.5992 1.6006 4.5450 4.5460 4.5890 4.5895 5.7563 5.7570 5.9725 5.9734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1503-0.1487 ( 13100 PWs) bands (ev): -49.0348 -49.0348 -43.1560 -43.1560 -43.1404 -43.1404 -43.0914 -43.0914 -42.8696 -42.8696 -42.4036 -42.4036 -21.1360 -21.1345 -20.9688 -20.9675 -20.9415 -20.9390 -9.1745 -9.1743 -9.0896 -9.0892 0.1608 0.1612 0.2415 0.2424 0.9743 0.9761 1.2108 1.2137 1.2660 1.2678 1.4905 1.4918 4.4193 4.4200 4.8307 4.8315 5.8299 5.8306 6.3033 6.3045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3006-0.0075 ( 13126 PWs) bands (ev): -49.0347 -49.0347 -43.1558 -43.1558 -43.1404 -43.1404 -43.0913 -43.0913 -42.8696 -42.8696 -42.4036 -42.4036 -21.1369 -21.1355 -20.9699 -20.9687 -20.9415 -20.9389 -9.1956 -9.1953 -9.1083 -9.1078 0.4722 0.4730 0.6761 0.6788 0.9820 0.9849 1.0873 1.0905 1.2235 1.2262 1.4798 1.4810 4.0112 4.0116 4.0846 4.0857 5.1810 5.1822 6.4889 6.4902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3006 0.1374 ( 13116 PWs) bands (ev): -49.0347 -49.0347 -43.1558 -43.1558 -43.1404 -43.1404 -43.0913 -43.0913 -42.8696 -42.8696 -42.4036 -42.4036 -21.1369 -21.1355 -20.9699 -20.9687 -20.9415 -20.9389 -9.1938 -9.1937 -9.1102 -9.1098 0.4320 0.4326 0.5660 0.5679 0.9672 0.9690 1.1937 1.1949 1.2830 1.2841 1.5995 1.6004 3.7022 3.7024 3.8630 3.8632 5.7348 5.7354 6.7257 6.7264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3006-0.2973 ( 13136 PWs) bands (ev): -49.0347 -49.0347 -43.1558 -43.1558 -43.1405 -43.1405 -43.0913 -43.0913 -42.8696 -42.8696 -42.4036 -42.4036 -21.1369 -21.1355 -20.9699 -20.9686 -20.9415 -20.9389 -9.1920 -9.1920 -9.1123 -9.1120 0.4009 0.4023 0.4731 0.4751 1.0264 1.0276 1.1434 1.1445 1.4101 1.4117 1.6933 1.6942 3.5244 3.5248 3.7397 3.7403 6.2795 6.2800 6.6178 6.6186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3006-0.1524 ( 13134 PWs) bands (ev): -49.0347 -49.0347 -43.1558 -43.1558 -43.1405 -43.1405 -43.0913 -43.0913 -42.8696 -42.8696 -42.4036 -42.4036 -21.1369 -21.1355 -20.9699 -20.9687 -20.9415 -20.9389 -9.1939 -9.1937 -9.1103 -9.1099 0.4665 0.4670 0.5188 0.5195 0.9812 0.9823 1.1651 1.1657 1.3244 1.3265 1.5727 1.5741 3.7319 3.7324 3.9316 3.9329 5.7599 5.7606 6.4921 6.4932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4509 0.0112 ( 13100 PWs) bands (ev): -49.0347 -49.0347 -43.1557 -43.1557 -43.1405 -43.1405 -43.0913 -43.0913 -42.8696 -42.8696 -42.4036 -42.4036 -21.1374 -21.1360 -20.9705 -20.9692 -20.9415 -20.9389 -9.2050 -9.2048 -9.1187 -9.1183 0.6439 0.6461 0.7940 0.7978 1.0031 1.0062 1.1702 1.1736 1.2170 1.2191 1.5160 1.5169 3.6553 3.6557 3.8282 3.8283 4.8486 4.8499 6.2851 6.2865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4509 0.1562 ( 13123 PWs) bands (ev): -49.0347 -49.0347 -43.1557 -43.1557 -43.1405 -43.1405 -43.0913 -43.0913 -42.8696 -42.8696 -42.4036 -42.4036 -21.1374 -21.1360 -20.9705 -20.9692 -20.9415 -20.9389 -9.2035 -9.2034 -9.1205 -9.1201 0.6591 0.6601 0.7966 0.7997 0.8442 0.8470 1.1848 1.1857 1.3510 1.3523 1.6378 1.6389 3.2419 3.2421 3.5595 3.5602 5.6534 5.6541 6.7965 6.7977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4509-0.2786 ( 13128 PWs) bands (ev): -49.0347 -49.0347 -43.1557 -43.1557 -43.1405 -43.1405 -43.0913 -43.0913 -42.8696 -42.8696 -42.4036 -42.4036 -21.1374 -21.1360 -20.9705 -20.9692 -20.9414 -20.9389 -9.2019 -9.2019 -9.1224 -9.1221 0.6353 0.6371 0.7206 0.7235 0.9633 0.9644 1.0865 1.0873 1.4482 1.4491 1.7451 1.7458 3.0303 3.0307 3.2987 3.2993 6.6613 6.6619 7.2193 7.2199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.1548 ev ! total energy = -212.61346270 Ry Harris-Foulkes estimate = -212.61346271 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -160.22262061 Ry hartree contribution = 83.13385166 Ry xc contribution = -44.43193628 Ry ewald contribution = -91.09272910 Ry smearing contrib. (-TS) = -0.00002838 Ry convergence has been achieved in 12 iterations Writing output data file NaLi5N2.save init_run : 11.35s CPU 23.83s WALL ( 1 calls) electrons : 194.37s CPU 200.60s WALL ( 1 calls) Called by init_run: wfcinit : 9.18s CPU 11.50s WALL ( 1 calls) potinit : 0.28s CPU 1.75s WALL ( 1 calls) Called by electrons: c_bands : 165.34s CPU 169.31s WALL ( 12 calls) sum_band : 27.26s CPU 27.62s WALL ( 12 calls) v_of_rho : 0.21s CPU 1.02s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.20s CPU 0.65s WALL ( 13 calls) newd : 1.33s CPU 1.48s WALL ( 13 calls) mix_rho : 0.32s CPU 1.23s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.72s CPU 1.02s WALL ( 1400 calls) cegterg : 157.88s CPU 161.59s WALL ( 672 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.84s WALL ( 672 calls) addusdens : 0.54s CPU 0.54s WALL ( 12 calls) Called by *egterg: h_psi : 116.86s CPU 119.14s WALL ( 2374 calls) s_psi : 6.86s CPU 6.96s WALL ( 2374 calls) g_psi : 0.31s CPU 0.31s WALL ( 1646 calls) cdiaghg : 15.10s CPU 16.01s WALL ( 2318 calls) cegterg:over : 9.78s CPU 9.28s WALL ( 1646 calls) cegterg:upda : 3.07s CPU 3.68s WALL ( 1646 calls) cegterg:last : 1.69s CPU 1.94s WALL ( 672 calls) Called by h_psi: h_psi:vloc : 99.24s CPU 100.18s WALL ( 2374 calls) h_psi:vnl : 17.36s CPU 18.52s WALL ( 2374 calls) add_vuspsi : 5.59s CPU 6.42s WALL ( 2374 calls) General routines calbec : 16.28s CPU 16.38s WALL ( 3046 calls) fft : 0.41s CPU 1.79s WALL ( 243 calls) fftw : 114.75s CPU 114.89s WALL ( 334408 calls) Parallel routines fft_scatter : 72.18s CPU 71.86s WALL ( 334651 calls) PWSCF : 3m39.60s CPU 4m39.12s WALL This run was terminated on: 5:17: 9 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=