Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:17:12 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 46 13 2295 1708 275 Max 57 47 14 2300 1740 281 Sum 4099 3365 1007 165487 124055 20113 bravais-lattice index = 14 lattice parameter (alat) = 12.9562 a.u. unit-cell volume = 1674.2316 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.956245 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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. # 4 for N read from file: /users/gautes/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 Ba 10.00 137.32700 Ba( 1.00) Na 9.00 22.98980 Na( 1.00) B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2651650 0.1530931), wk = 0.0625000 k( 5) = ( 0.0000000 0.2651650 0.4592793), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5303301 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0883883 0.1530931), wk = 0.0625000 k( 9) = ( 0.2500000 0.0883883 0.4592793), wk = 0.0625000 k( 10) = ( 0.2500000 0.3535534 0.3061862), wk = 0.0625000 k( 11) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0312500 k( 12) = ( 0.2500000 0.3535534 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4419417 -0.1530931), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4419417 -0.7654655), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1767767 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1767767 -0.6123724), wk = 0.0312500 k( 18) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0312500 k( 19) = ( -0.5000000 -0.1767767 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0883883 -0.1530931), wk = 0.0625000 k( 21) = ( -0.5000000 0.0883883 -0.7654655), wk = 0.0625000 k( 22) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0156250 k( 23) = ( -0.5000000 -0.7071068 -0.3061862), wk = 0.0312500 k( 24) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 165487 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 124055 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 446, 106) NL pseudopotentials 0.95 Mb ( 223, 280) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2300) G-vector shells 0.00 Mb ( 543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.89 Mb ( 446, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.91 Mb ( 280, 2, 106) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 87.92466, renormalised to 88.00000 Starting wfc are 122 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 81.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 25.0 secs total energy = -489.09779774 Ry Harris-Foulkes estimate = -492.48389128 Ry estimated scf accuracy < 4.53987514 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 3.7 total cpu time spent up to now is 41.9 secs total energy = -489.22325097 Ry Harris-Foulkes estimate = -493.14537195 Ry estimated scf accuracy < 9.28009801 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 3.0 total cpu time spent up to now is 55.7 secs total energy = -491.17944435 Ry Harris-Foulkes estimate = -491.22434855 Ry estimated scf accuracy < 0.12678119 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 3.8 total cpu time spent up to now is 70.1 secs total energy = -491.20321442 Ry Harris-Foulkes estimate = -491.20435337 Ry estimated scf accuracy < 0.00630748 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-06, avg # of iterations = 6.5 total cpu time spent up to now is 88.5 secs total energy = -491.20393701 Ry Harris-Foulkes estimate = -491.20471148 Ry estimated scf accuracy < 0.00171288 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 6.7 total cpu time spent up to now is 106.7 secs total energy = -491.20439672 Ry Harris-Foulkes estimate = -491.20444826 Ry estimated scf accuracy < 0.00011958 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 2.6 total cpu time spent up to now is 119.5 secs total energy = -491.20442355 Ry Harris-Foulkes estimate = -491.20442597 Ry estimated scf accuracy < 0.00000685 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-09, avg # of iterations = 3.0 total cpu time spent up to now is 134.6 secs total energy = -491.20442575 Ry Harris-Foulkes estimate = -491.20442590 Ry estimated scf accuracy < 0.00000047 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 149.0 secs total energy = -491.20442589 Ry Harris-Foulkes estimate = -491.20442593 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.5 total cpu time spent up to now is 161.8 secs total energy = -491.20442593 Ry Harris-Foulkes estimate = -491.20442594 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-11, avg # of iterations = 2.2 total cpu time spent up to now is 174.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15587 PWs) bands (ev): -43.5837 -43.5837 -19.0212 -19.0212 -18.8812 -18.8812 -18.8812 -18.8812 -18.8812 -18.8812 -15.6429 -15.6429 -15.4651 -15.4651 -15.4651 -15.4651 -6.7848 -6.7848 -6.7848 -6.7848 -6.5827 -6.5827 -6.5601 -6.5601 -6.5601 -6.5601 -6.5225 -6.5225 -5.8301 -5.8301 -5.3740 -5.3740 -5.1807 -5.1807 -5.1807 -5.1807 -3.9547 -3.9547 -3.9547 -3.9547 -3.4129 -3.4129 -3.4129 -3.4129 -3.3769 -3.3769 -3.2663 -3.2663 -3.1402 -3.1402 -3.1402 -3.1402 2.7845 2.7845 3.8108 3.8108 3.8108 3.8108 4.9522 4.9522 4.9549 4.9549 4.9549 4.9549 5.0157 5.0157 5.0961 5.0961 5.0961 5.0961 5.3089 5.3089 5.4068 5.4068 5.4068 5.4068 6.0465 6.0465 6.0480 6.0480 6.0480 6.0480 6.4904 6.4904 6.4936 6.4936 6.4936 6.4936 9.6757 9.6757 9.7996 9.7996 9.7996 9.7996 11.8483 11.8483 11.8483 11.8483 11.9185 11.9185 12.1268 12.1268 12.9133 12.9133 12.9133 12.9133 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 15522 PWs) bands (ev): -43.5837 -43.5837 -19.0005 -19.0005 -18.9014 -18.9014 -18.8827 -18.8827 -18.8818 -18.8818 -15.6422 -15.6422 -15.4648 -15.4648 -15.4640 -15.4640 -6.8884 -6.8884 -6.8117 -6.8117 -6.7592 -6.7592 -6.6075 -6.6075 -6.4647 -6.4647 -6.3822 -6.3822 -5.6684 -5.6684 -5.3172 -5.3172 -5.2066 -5.2066 -5.1289 -5.1289 -3.8942 -3.8942 -3.8446 -3.8446 -3.4837 -3.4837 -3.4400 -3.4400 -3.3705 -3.3705 -3.3247 -3.3247 -3.2528 -3.2528 -3.1865 -3.1865 3.0353 3.0353 3.8001 3.8001 3.8669 3.8669 4.5848 4.5848 4.6822 4.6822 4.7384 4.7384 4.7841 4.7841 4.8313 4.8313 5.0225 5.0225 5.0468 5.0468 5.1215 5.1215 5.2265 5.2265 6.2765 6.2765 6.4555 6.4555 6.5684 6.5684 6.6721 6.6721 6.7744 6.7744 6.9024 6.9024 10.0607 10.0607 10.2917 10.2917 10.3382 10.3382 11.4024 11.4024 11.7822 11.7822 11.8522 11.8522 12.1040 12.1040 12.3206 12.3206 12.4444 12.5588 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 15492 PWs) bands (ev): -43.5837 -43.5837 -18.9508 -18.9508 -18.9506 -18.9506 -18.8842 -18.8842 -18.8823 -18.8823 -15.6415 -15.6415 -15.4644 -15.4644 -15.4629 -15.4629 -6.9473 -6.9473 -6.9140 -6.9140 -6.8864 -6.8864 -6.5274 -6.5274 -6.3532 -6.3532 -6.3243 -6.3243 -5.4630 -5.4630 -5.4215 -5.4215 -5.1935 -5.1935 -5.0994 -5.0994 -3.7466 -3.7466 -3.7034 -3.7034 -3.6516 -3.6516 -3.5471 -3.5471 -3.3696 -3.3696 -3.3560 -3.3560 -3.2786 -3.2786 -3.2488 -3.2488 3.5684 3.5684 3.5954 3.5954 3.9355 3.9355 4.2075 4.2075 4.2642 4.2642 4.4607 4.4607 4.5533 4.5533 4.7159 4.7159 4.9476 4.9476 4.9679 4.9679 5.0488 5.0488 5.1452 5.1452 6.4154 6.4154 6.7310 6.7310 6.8398 6.8398 6.9296 6.9296 6.9817 6.9817 7.4080 7.4080 10.4406 10.4406 10.8880 10.8880 10.9526 10.9526 11.1095 11.1095 11.4157 11.4157 11.7140 11.7140 11.8542 11.8543 12.1541 12.1541 12.3130 12.8111 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.1531 ( 15522 PWs) bands (ev): -43.5837 -43.5837 -19.0005 -19.0005 -18.9014 -18.9014 -18.8827 -18.8827 -18.8818 -18.8818 -15.6422 -15.6422 -15.4648 -15.4648 -15.4640 -15.4640 -6.8884 -6.8884 -6.8117 -6.8117 -6.7592 -6.7592 -6.6075 -6.6075 -6.4647 -6.4647 -6.3822 -6.3822 -5.6684 -5.6684 -5.3172 -5.3172 -5.2066 -5.2066 -5.1289 -5.1289 -3.8942 -3.8942 -3.8446 -3.8446 -3.4837 -3.4837 -3.4400 -3.4400 -3.3705 -3.3705 -3.3247 -3.3247 -3.2528 -3.2528 -3.1865 -3.1865 3.0353 3.0353 3.8001 3.8001 3.8669 3.8669 4.5848 4.5848 4.6822 4.6822 4.7384 4.7384 4.7841 4.7841 4.8313 4.8313 5.0225 5.0225 5.0468 5.0468 5.1215 5.1215 5.2265 5.2265 6.2765 6.2765 6.4555 6.4555 6.5684 6.5684 6.6721 6.6721 6.7744 6.7744 6.9024 6.9024 10.0607 10.0607 10.2917 10.2917 10.3382 10.3382 11.4024 11.4024 11.7822 11.7822 11.8522 11.8522 12.1040 12.1040 12.3206 12.3206 12.4444 12.4444 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.4593 ( 15483 PWs) bands (ev): -43.5837 -43.5837 -18.9653 -18.9653 -18.9166 -18.9166 -18.9160 -18.9160 -18.8700 -18.8700 -15.6415 -15.6415 -15.4642 -15.4642 -15.4631 -15.4631 -6.9675 -6.9675 -6.9245 -6.9245 -6.8870 -6.8870 -6.4933 -6.4933 -6.3518 -6.3518 -6.2899 -6.2899 -5.5584 -5.5584 -5.3623 -5.3623 -5.1772 -5.1772 -5.1210 -5.1210 -3.8251 -3.8251 -3.7214 -3.7214 -3.6215 -3.6215 -3.4948 -3.4948 -3.3701 -3.3701 -3.3351 -3.3351 -3.3035 -3.3035 -3.2220 -3.2220 3.4428 3.4428 3.7890 3.7890 3.8702 3.8702 4.2801 4.2801 4.3692 4.3692 4.3985 4.3985 4.6298 4.6298 4.7201 4.7201 4.7741 4.7741 4.8413 4.8413 5.0369 5.0369 5.0680 5.0680 6.6259 6.6259 6.7010 6.7010 6.8863 6.8863 6.9749 6.9749 7.1496 7.1496 7.2098 7.2098 10.4609 10.4609 10.8070 10.8070 11.1690 11.1690 11.2273 11.2273 11.3283 11.3283 11.3885 11.3885 11.5381 11.5381 12.2721 12.2721 12.5411 12.5411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.3062 ( 15492 PWs) bands (ev): -43.5837 -43.5837 -18.9508 -18.9508 -18.9506 -18.9506 -18.8842 -18.8842 -18.8823 -18.8823 -15.6415 -15.6415 -15.4644 -15.4644 -15.4629 -15.4629 -6.9474 -6.9474 -6.9140 -6.9140 -6.8864 -6.8864 -6.5274 -6.5274 -6.3532 -6.3532 -6.3243 -6.3243 -5.4630 -5.4630 -5.4215 -5.4215 -5.1935 -5.1935 -5.0994 -5.0994 -3.7466 -3.7466 -3.7034 -3.7034 -3.6516 -3.6516 -3.5471 -3.5471 -3.3696 -3.3696 -3.3560 -3.3560 -3.2786 -3.2786 -3.2488 -3.2488 3.5684 3.5684 3.5953 3.5953 3.9355 3.9355 4.2075 4.2075 4.2642 4.2642 4.4607 4.4607 4.5532 4.5532 4.7159 4.7159 4.9476 4.9476 4.9679 4.9679 5.0488 5.0488 5.1452 5.1452 6.4154 6.4154 6.7310 6.7310 6.8398 6.8398 6.9296 6.9296 6.9817 6.9817 7.4080 7.4080 10.4406 10.4406 10.8880 10.8880 10.9526 10.9526 11.1095 11.1095 11.4157 11.4157 11.7140 11.7140 11.8542 11.8542 12.1541 12.1541 12.3130 12.3130 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303 0.0000 ( 15483 PWs) bands (ev): -43.5837 -43.5837 -18.9653 -18.9653 -18.9166 -18.9166 -18.9160 -18.9160 -18.8700 -18.8700 -15.6415 -15.6415 -15.4642 -15.4642 -15.4631 -15.4631 -6.9675 -6.9675 -6.9245 -6.9245 -6.8870 -6.8870 -6.4933 -6.4933 -6.3518 -6.3518 -6.2899 -6.2899 -5.5584 -5.5584 -5.3623 -5.3623 -5.1772 -5.1772 -5.1210 -5.1210 -3.8251 -3.8251 -3.7214 -3.7214 -3.6215 -3.6215 -3.4948 -3.4948 -3.3701 -3.3701 -3.3351 -3.3351 -3.3035 -3.3035 -3.2220 -3.2220 3.4428 3.4428 3.7890 3.7890 3.8702 3.8702 4.2801 4.2801 4.3692 4.3692 4.3985 4.3985 4.6298 4.6298 4.7201 4.7201 4.7741 4.7741 4.8413 4.8413 5.0369 5.0369 5.0680 5.0680 6.6259 6.6259 6.7010 6.7010 6.8863 6.8863 6.9749 6.9749 7.1496 7.1496 7.2098 7.2098 10.4609 10.4609 10.8070 10.8070 11.1690 11.1690 11.2273 11.2273 11.3283 11.3283 11.3885 11.3885 11.5381 11.5381 12.2721 12.2721 12.5411 12.5411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.1531 ( 15522 PWs) bands (ev): -43.5837 -43.5837 -19.0005 -19.0005 -18.9014 -18.9014 -18.8827 -18.8827 -18.8818 -18.8818 -15.6422 -15.6422 -15.4648 -15.4648 -15.4640 -15.4640 -6.8884 -6.8884 -6.8117 -6.8117 -6.7592 -6.7592 -6.6075 -6.6075 -6.4647 -6.4647 -6.3822 -6.3822 -5.6684 -5.6684 -5.3172 -5.3172 -5.2066 -5.2066 -5.1289 -5.1289 -3.8942 -3.8942 -3.8446 -3.8446 -3.4837 -3.4837 -3.4400 -3.4400 -3.3705 -3.3705 -3.3247 -3.3247 -3.2528 -3.2528 -3.1865 -3.1865 3.0353 3.0353 3.8001 3.8001 3.8669 3.8669 4.5848 4.5848 4.6822 4.6822 4.7384 4.7384 4.7841 4.7841 4.8313 4.8313 5.0225 5.0225 5.0468 5.0468 5.1215 5.1215 5.2265 5.2265 6.2765 6.2765 6.4555 6.4555 6.5684 6.5684 6.6721 6.6721 6.7744 6.7744 6.9024 6.9024 10.0607 10.0607 10.2917 10.2917 10.3382 10.3382 11.4024 11.4024 11.7822 11.7822 11.8522 11.8522 12.1040 12.1040 12.3206 12.3206 12.4444 12.4444 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.4593 ( 15483 PWs) bands (ev): -43.5837 -43.5837 -18.9653 -18.9653 -18.9166 -18.9166 -18.9160 -18.9160 -18.8700 -18.8700 -15.6415 -15.6415 -15.4642 -15.4642 -15.4631 -15.4631 -6.9675 -6.9675 -6.9245 -6.9245 -6.8870 -6.8870 -6.4933 -6.4933 -6.3518 -6.3518 -6.2899 -6.2899 -5.5584 -5.5584 -5.3623 -5.3623 -5.1772 -5.1772 -5.1210 -5.1210 -3.8251 -3.8251 -3.7214 -3.7214 -3.6215 -3.6215 -3.4948 -3.4948 -3.3701 -3.3701 -3.3351 -3.3351 -3.3035 -3.3035 -3.2220 -3.2220 3.4428 3.4428 3.7890 3.7890 3.8702 3.8702 4.2801 4.2801 4.3692 4.3692 4.3985 4.3985 4.6298 4.6298 4.7201 4.7201 4.7741 4.7741 4.8413 4.8413 5.0369 5.0369 5.0680 5.0680 6.6259 6.6259 6.7010 6.7010 6.8863 6.8863 6.9749 6.9749 7.1496 7.1496 7.2098 7.2098 10.4609 10.4609 10.8070 10.8070 11.1690 11.1690 11.2273 11.2273 11.3283 11.3283 11.3885 11.3885 11.5381 11.5381 12.2721 12.2721 12.5411 12.5411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536 0.3062 ( 15483 PWs) bands (ev): -43.5837 -43.5837 -18.9653 -18.9653 -18.9166 -18.9166 -18.9160 -18.9160 -18.8700 -18.8700 -15.6415 -15.6415 -15.4642 -15.4642 -15.4631 -15.4631 -6.9675 -6.9675 -6.9245 -6.9245 -6.8870 -6.8870 -6.4933 -6.4933 -6.3518 -6.3518 -6.2899 -6.2899 -5.5584 -5.5584 -5.3623 -5.3623 -5.1772 -5.1772 -5.1210 -5.1210 -3.8251 -3.8251 -3.7214 -3.7214 -3.6215 -3.6215 -3.4948 -3.4948 -3.3701 -3.3701 -3.3351 -3.3351 -3.3035 -3.3035 -3.2220 -3.2220 3.4428 3.4428 3.7890 3.7890 3.8702 3.8702 4.2801 4.2801 4.3692 4.3692 4.3985 4.3985 4.6298 4.6298 4.7201 4.7201 4.7741 4.7741 4.8413 4.8413 5.0369 5.0369 5.0680 5.0680 6.6259 6.6259 6.7010 6.7010 6.8863 6.8863 6.9749 6.9749 7.1496 7.1496 7.2098 7.2098 10.4609 10.4609 10.8070 10.8070 11.1690 11.1690 11.2273 11.2273 11.3283 11.3283 11.3885 11.3885 11.5381 11.5381 12.2721 12.2721 12.5411 12.5411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536 0.6124 ( 15488 PWs) bands (ev): -43.5837 -43.5837 -18.9188 -18.9188 -18.9167 -18.9167 -18.9167 -18.9167 -18.9167 -18.9167 -15.6415 -15.6415 -15.4636 -15.4636 -15.4636 -15.4636 -6.9297 -6.9297 -6.9297 -6.9297 -6.8346 -6.8346 -6.4938 -6.4938 -6.3237 -6.3237 -6.3237 -6.3237 -5.6157 -5.6157 -5.3895 -5.3895 -5.1545 -5.1545 -5.1545 -5.1545 -3.7469 -3.7469 -3.7469 -3.7469 -3.6354 -3.6354 -3.6354 -3.6354 -3.3109 -3.3109 -3.2910 -3.2910 -3.2770 -3.2770 -3.2770 -3.2770 3.7660 3.7660 3.7660 3.7660 3.7693 3.7693 4.1337 4.1337 4.5858 4.5858 4.5993 4.5993 4.6117 4.6117 4.6117 4.6117 4.6933 4.6933 4.6933 4.6933 4.9080 4.9080 4.9080 4.9080 6.9099 6.9099 6.9788 6.9788 6.9788 6.9788 6.9825 6.9825 7.0529 7.0529 7.0529 7.0529 11.0294 11.0294 11.0453 11.0453 11.0453 11.0453 11.5896 11.5896 11.5896 11.5896 11.5940 11.5940 12.0614 12.0614 12.0614 12.0615 12.0720 12.0720 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536-0.0000 ( 15503 PWs) bands (ev): -43.5837 -43.5837 -18.9854 -18.9854 -18.9154 -18.9154 -18.9154 -18.9154 -18.8507 -18.8507 -15.6415 -15.6415 -15.4637 -15.4637 -15.4637 -15.4637 -7.0355 -7.0355 -6.9551 -6.9551 -6.9068 -6.9068 -6.4871 -6.4871 -6.3287 -6.3287 -6.1857 -6.1857 -5.6346 -5.6346 -5.2490 -5.2490 -5.1960 -5.1960 -5.1483 -5.1483 -3.9162 -3.9162 -3.7535 -3.7535 -3.5761 -3.5761 -3.4073 -3.4073 -3.3611 -3.3611 -3.3255 -3.3255 -3.2614 -3.2614 -3.2436 -3.2436 3.2547 3.2547 3.8100 3.8100 3.9153 3.9153 4.3372 4.3372 4.3632 4.3632 4.4931 4.4931 4.6719 4.6719 4.6920 4.6920 4.7671 4.7671 4.8945 4.8945 4.9028 4.9028 4.9341 4.9341 6.7964 6.7964 6.8340 6.8340 6.8528 6.8528 6.9704 6.9704 7.0482 7.0482 7.1076 7.1076 10.0048 10.0048 10.7234 10.7234 10.9874 10.9874 11.1888 11.1888 11.2251 11.2251 11.5984 11.5984 11.5989 11.5989 11.9909 11.9909 12.1913 12.1913 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.1531 ( 15483 PWs) bands (ev): -43.5837 -43.5837 -18.9653 -18.9653 -18.9166 -18.9166 -18.9160 -18.9160 -18.8700 -18.8700 -15.6415 -15.6415 -15.4642 -15.4642 -15.4631 -15.4631 -6.9675 -6.9675 -6.9245 -6.9245 -6.8870 -6.8870 -6.4933 -6.4933 -6.3518 -6.3518 -6.2899 -6.2899 -5.5584 -5.5584 -5.3623 -5.3623 -5.1772 -5.1772 -5.1210 -5.1210 -3.8251 -3.8251 -3.7214 -3.7214 -3.6215 -3.6215 -3.4948 -3.4948 -3.3701 -3.3701 -3.3351 -3.3351 -3.3035 -3.3035 -3.2220 -3.2220 3.4428 3.4428 3.7890 3.7890 3.8702 3.8702 4.2801 4.2801 4.3692 4.3692 4.3985 4.3985 4.6298 4.6298 4.7201 4.7201 4.7741 4.7741 4.8413 4.8413 5.0369 5.0369 5.0680 5.0680 6.6259 6.6259 6.7010 6.7010 6.8863 6.8863 6.9749 6.9749 7.1496 7.1496 7.2098 7.2098 10.4609 10.4609 10.8070 10.8070 11.1690 11.1690 11.2273 11.2273 11.3283 11.3283 11.3885 11.3885 11.5381 11.5381 12.2721 12.2721 12.5411 12.5411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.7655 ( 15554 PWs) bands (ev): -43.5837 -43.5837 -18.9499 -18.9499 -18.9498 -18.9498 -18.9295 -18.9295 -18.8381 -18.8381 -15.6409 -15.6409 -15.4634 -15.4634 -15.4627 -15.4627 -7.0945 -7.0945 -7.0761 -7.0761 -7.0593 -7.0593 -6.3024 -6.3024 -6.1749 -6.1749 -6.1275 -6.1275 -5.6197 -5.6197 -5.2628 -5.2628 -5.1748 -5.1748 -5.1339 -5.1339 -3.9110 -3.9110 -3.8533 -3.8533 -3.4672 -3.4672 -3.4321 -3.4321 -3.3416 -3.3416 -3.3126 -3.3126 -3.2916 -3.2916 -3.2640 -3.2640 3.7193 3.7193 3.7274 3.7274 3.9123 3.9123 4.0390 4.0390 4.0942 4.0942 4.1260 4.1260 4.5427 4.5427 4.5512 4.5512 4.5761 4.5761 4.7239 4.7239 4.7768 4.7768 4.9108 4.9108 6.9504 6.9504 7.1542 7.1542 7.1708 7.1708 7.2564 7.2564 7.3069 7.3069 7.4808 7.4808 10.2671 10.2671 10.4660 10.4660 10.7467 10.7467 11.0636 11.0636 11.1475 11.1475 11.2761 11.2761 11.9655 11.9655 12.1539 12.1539 12.6708 12.6708 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768-0.0000 ( 15522 PWs) bands (ev): -43.5837 -43.5837 -19.0005 -19.0005 -18.9014 -18.9014 -18.8827 -18.8827 -18.8818 -18.8818 -15.6422 -15.6422 -15.4648 -15.4648 -15.4640 -15.4640 -6.8884 -6.8884 -6.8117 -6.8117 -6.7592 -6.7592 -6.6075 -6.6075 -6.4647 -6.4647 -6.3822 -6.3822 -5.6684 -5.6684 -5.3172 -5.3172 -5.2066 -5.2066 -5.1289 -5.1289 -3.8942 -3.8942 -3.8446 -3.8446 -3.4837 -3.4837 -3.4400 -3.4400 -3.3705 -3.3705 -3.3247 -3.3247 -3.2528 -3.2528 -3.1865 -3.1865 3.0353 3.0353 3.8001 3.8001 3.8669 3.8669 4.5848 4.5848 4.6822 4.6822 4.7384 4.7384 4.7841 4.7841 4.8313 4.8313 5.0225 5.0225 5.0468 5.0468 5.1215 5.1215 5.2265 5.2265 6.2765 6.2765 6.4555 6.4555 6.5684 6.5684 6.6721 6.6721 6.7744 6.7744 6.9024 6.9024 10.0607 10.0607 10.2917 10.2917 10.3382 10.3382 11.4024 11.4024 11.7822 11.7822 11.8522 11.8522 12.1040 12.1040 12.3206 12.3206 12.4444 12.5587 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.3062 ( 15503 PWs) bands (ev): -43.5837 -43.5837 -18.9854 -18.9854 -18.9154 -18.9154 -18.9154 -18.9154 -18.8507 -18.8507 -15.6415 -15.6415 -15.4637 -15.4637 -15.4637 -15.4637 -7.0355 -7.0355 -6.9551 -6.9551 -6.9068 -6.9068 -6.4871 -6.4871 -6.3287 -6.3287 -6.1857 -6.1857 -5.6346 -5.6346 -5.2490 -5.2490 -5.1960 -5.1960 -5.1483 -5.1483 -3.9162 -3.9162 -3.7535 -3.7535 -3.5761 -3.5761 -3.4073 -3.4073 -3.3611 -3.3611 -3.3255 -3.3255 -3.2614 -3.2614 -3.2436 -3.2436 3.2547 3.2547 3.8100 3.8100 3.9153 3.9153 4.3372 4.3372 4.3632 4.3632 4.4931 4.4931 4.6719 4.6719 4.6920 4.6920 4.7671 4.7671 4.8945 4.8945 4.9028 4.9028 4.9341 4.9341 6.7964 6.7964 6.8340 6.8340 6.8528 6.8528 6.9704 6.9704 7.0482 7.0482 7.1076 7.1076 10.0048 10.0048 10.7235 10.7235 10.9874 10.9874 11.1888 11.1888 11.2251 11.2251 11.5984 11.5984 11.5989 11.5989 11.9909 11.9909 12.1913 12.1913 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768-0.6124 ( 15554 PWs) bands (ev): -43.5837 -43.5837 -18.9499 -18.9499 -18.9498 -18.9498 -18.9295 -18.9295 -18.8381 -18.8381 -15.6409 -15.6409 -15.4634 -15.4634 -15.4627 -15.4627 -7.0945 -7.0945 -7.0761 -7.0761 -7.0593 -7.0593 -6.3024 -6.3024 -6.1749 -6.1749 -6.1275 -6.1275 -5.6197 -5.6197 -5.2628 -5.2628 -5.1748 -5.1748 -5.1339 -5.1339 -3.9110 -3.9110 -3.8533 -3.8533 -3.4672 -3.4672 -3.4321 -3.4321 -3.3416 -3.3416 -3.3126 -3.3126 -3.2916 -3.2916 -3.2640 -3.2640 3.7193 3.7193 3.7274 3.7274 3.9123 3.9123 4.0390 4.0390 4.0942 4.0942 4.1260 4.1260 4.5427 4.5427 4.5512 4.5512 4.5761 4.5761 4.7239 4.7239 4.7768 4.7768 4.9108 4.9108 6.9504 6.9504 7.1542 7.1542 7.1708 7.1708 7.2564 7.2564 7.3069 7.3069 7.4808 7.4808 10.2671 10.2671 10.4660 10.4660 10.7467 10.7467 11.0636 11.0636 11.1475 11.1475 11.2761 11.2761 11.9655 11.9655 12.1539 12.1539 12.6708 12.6708 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.3062 ( 15492 PWs) bands (ev): -43.5837 -43.5837 -18.9508 -18.9508 -18.9506 -18.9506 -18.8842 -18.8842 -18.8823 -18.8823 -15.6415 -15.6415 -15.4644 -15.4644 -15.4629 -15.4629 -6.9474 -6.9474 -6.9140 -6.9140 -6.8864 -6.8864 -6.5274 -6.5274 -6.3532 -6.3532 -6.3243 -6.3243 -5.4630 -5.4630 -5.4215 -5.4215 -5.1935 -5.1935 -5.0994 -5.0994 -3.7466 -3.7466 -3.7034 -3.7034 -3.6516 -3.6516 -3.5471 -3.5471 -3.3696 -3.3696 -3.3560 -3.3560 -3.2786 -3.2786 -3.2488 -3.2488 3.5684 3.5684 3.5953 3.5953 3.9355 3.9355 4.2075 4.2075 4.2642 4.2642 4.4607 4.4607 4.5532 4.5532 4.7159 4.7159 4.9476 4.9476 4.9679 4.9679 5.0488 5.0488 5.1452 5.1452 6.4154 6.4154 6.7310 6.7310 6.8398 6.8398 6.9296 6.9296 6.9817 6.9817 7.4080 7.4080 10.4406 10.4406 10.8880 10.8880 10.9526 10.9526 11.1095 11.1095 11.4157 11.4157 11.7140 11.7140 11.8542 11.8542 12.1541 12.1541 12.3130 12.3130 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768 0.0000 ( 15483 PWs) bands (ev): -43.5837 -43.5837 -18.9653 -18.9653 -18.9166 -18.9166 -18.9160 -18.9160 -18.8700 -18.8700 -15.6415 -15.6415 -15.4642 -15.4642 -15.4631 -15.4631 -6.9675 -6.9675 -6.9245 -6.9245 -6.8870 -6.8870 -6.4933 -6.4933 -6.3518 -6.3518 -6.2899 -6.2899 -5.5584 -5.5584 -5.3623 -5.3623 -5.1772 -5.1772 -5.1210 -5.1210 -3.8251 -3.8251 -3.7214 -3.7214 -3.6215 -3.6215 -3.4948 -3.4948 -3.3701 -3.3701 -3.3351 -3.3351 -3.3035 -3.3035 -3.2220 -3.2220 3.4428 3.4428 3.7890 3.7890 3.8702 3.8702 4.2801 4.2801 4.3692 4.3692 4.3985 4.3985 4.6298 4.6298 4.7201 4.7201 4.7741 4.7741 4.8413 4.8413 5.0369 5.0369 5.0680 5.0680 6.6259 6.6259 6.7010 6.7010 6.8863 6.8863 6.9749 6.9749 7.1496 7.1496 7.2098 7.2098 10.4609 10.4609 10.8070 10.8070 11.1690 11.1690 11.2273 11.2273 11.3283 11.3283 11.3885 11.3885 11.5381 11.5381 12.2721 12.2721 12.5411 12.5411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0884-0.1531 ( 15483 PWs) bands (ev): -43.5837 -43.5837 -18.9653 -18.9653 -18.9166 -18.9166 -18.9160 -18.9160 -18.8700 -18.8700 -15.6415 -15.6415 -15.4642 -15.4642 -15.4631 -15.4631 -6.9675 -6.9675 -6.9245 -6.9245 -6.8870 -6.8870 -6.4933 -6.4933 -6.3518 -6.3518 -6.2899 -6.2899 -5.5584 -5.5584 -5.3623 -5.3623 -5.1772 -5.1772 -5.1210 -5.1210 -3.8251 -3.8251 -3.7214 -3.7214 -3.6215 -3.6215 -3.4948 -3.4948 -3.3701 -3.3701 -3.3351 -3.3351 -3.3035 -3.3035 -3.2220 -3.2220 3.4428 3.4428 3.7890 3.7890 3.8702 3.8702 4.2801 4.2801 4.3692 4.3692 4.3985 4.3985 4.6298 4.6298 4.7201 4.7201 4.7741 4.7741 4.8413 4.8413 5.0369 5.0369 5.0680 5.0680 6.6259 6.6259 6.7010 6.7010 6.8863 6.8863 6.9749 6.9749 7.1496 7.1496 7.2098 7.2098 10.4609 10.4609 10.8070 10.8070 11.1690 11.1690 11.2273 11.2273 11.3283 11.3283 11.3885 11.3885 11.5381 11.5381 12.2721 12.2721 12.5411 12.5411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0884-0.7655 ( 15554 PWs) bands (ev): -43.5837 -43.5837 -18.9499 -18.9499 -18.9498 -18.9498 -18.9295 -18.9295 -18.8381 -18.8381 -15.6409 -15.6409 -15.4634 -15.4634 -15.4627 -15.4627 -7.0945 -7.0945 -7.0761 -7.0761 -7.0593 -7.0593 -6.3024 -6.3024 -6.1749 -6.1749 -6.1275 -6.1275 -5.6197 -5.6197 -5.2628 -5.2628 -5.1748 -5.1748 -5.1339 -5.1339 -3.9110 -3.9110 -3.8533 -3.8533 -3.4672 -3.4672 -3.4321 -3.4321 -3.3416 -3.3416 -3.3126 -3.3126 -3.2916 -3.2916 -3.2640 -3.2640 3.7193 3.7193 3.7274 3.7274 3.9123 3.9123 4.0390 4.0390 4.0942 4.0942 4.1260 4.1260 4.5427 4.5427 4.5512 4.5512 4.5761 4.5761 4.7239 4.7239 4.7768 4.7768 4.9108 4.9108 6.9504 6.9504 7.1542 7.1542 7.1708 7.1708 7.2564 7.2564 7.3069 7.3069 7.4808 7.4808 10.2671 10.2671 10.4660 10.4660 10.7467 10.7467 11.0636 11.0636 11.1475 11.1475 11.2761 11.2761 11.9655 11.9655 12.1539 12.1539 12.6708 12.6708 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.6124 ( 15492 PWs) bands (ev): -43.5837 -43.5837 -18.9508 -18.9508 -18.9506 -18.9506 -18.8842 -18.8842 -18.8823 -18.8823 -15.6415 -15.6415 -15.4644 -15.4644 -15.4629 -15.4629 -6.9473 -6.9473 -6.9140 -6.9140 -6.8864 -6.8864 -6.5274 -6.5274 -6.3532 -6.3532 -6.3243 -6.3243 -5.4630 -5.4630 -5.4215 -5.4215 -5.1935 -5.1935 -5.0994 -5.0994 -3.7466 -3.7466 -3.7034 -3.7034 -3.6516 -3.6516 -3.5471 -3.5471 -3.3696 -3.3696 -3.3560 -3.3560 -3.2786 -3.2786 -3.2488 -3.2488 3.5684 3.5684 3.5954 3.5954 3.9355 3.9355 4.2075 4.2075 4.2642 4.2642 4.4607 4.4607 4.5533 4.5533 4.7159 4.7159 4.9476 4.9476 4.9679 4.9679 5.0488 5.0488 5.1452 5.1452 6.4154 6.4154 6.7310 6.7310 6.8398 6.8398 6.9296 6.9296 6.9817 6.9817 7.4080 7.4080 10.4406 10.4406 10.8880 10.8880 10.9526 10.9526 11.1095 11.1095 11.4157 11.4157 11.7140 11.7140 11.8542 11.8542 12.1541 12.1541 12.3130 12.3130 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.3062 ( 15554 PWs) bands (ev): -43.5837 -43.5837 -18.9499 -18.9499 -18.9498 -18.9498 -18.9295 -18.9295 -18.8381 -18.8381 -15.6409 -15.6409 -15.4634 -15.4634 -15.4627 -15.4627 -7.0945 -7.0945 -7.0761 -7.0761 -7.0593 -7.0593 -6.3024 -6.3024 -6.1749 -6.1749 -6.1275 -6.1275 -5.6197 -5.6197 -5.2628 -5.2628 -5.1748 -5.1748 -5.1339 -5.1339 -3.9110 -3.9110 -3.8533 -3.8533 -3.4672 -3.4672 -3.4321 -3.4321 -3.3416 -3.3416 -3.3126 -3.3126 -3.2916 -3.2916 -3.2640 -3.2640 3.7193 3.7193 3.7274 3.7274 3.9123 3.9123 4.0390 4.0390 4.0942 4.0942 4.1260 4.1260 4.5427 4.5427 4.5512 4.5512 4.5761 4.5761 4.7239 4.7239 4.7768 4.7768 4.9108 4.9108 6.9504 6.9504 7.1542 7.1542 7.1708 7.1708 7.2564 7.2564 7.3069 7.3069 7.4808 7.4808 10.2671 10.2671 10.4660 10.4660 10.7467 10.7467 11.0636 11.0636 11.1475 11.1475 11.2761 11.2761 11.9655 11.9655 12.1539 12.1539 12.6708 12.6708 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-1.2247 ( 15516 PWs) bands (ev): -43.5837 -43.5837 -18.9490 -18.9490 -18.9490 -18.9490 -18.9490 -18.9490 -18.8197 -18.8197 -15.6402 -15.6402 -15.4623 -15.4623 -15.4623 -15.4623 -7.1976 -7.1976 -7.1976 -7.1976 -7.1795 -7.1795 -5.9768 -5.9768 -5.9767 -5.9767 -5.9767 -5.9767 -5.8911 -5.8911 -5.2061 -5.2061 -5.1606 -5.1606 -5.1606 -5.1606 -4.0058 -4.0058 -4.0058 -4.0058 -3.4051 -3.4051 -3.3307 -3.3307 -3.3307 -3.3307 -3.2716 -3.2716 -3.2716 -3.2716 -3.2076 -3.2076 3.8045 3.8045 3.8046 3.8046 3.8062 3.8062 3.8856 3.8856 3.9895 3.9895 3.9895 3.9895 4.4648 4.4648 4.4648 4.4648 4.4652 4.4652 4.5402 4.5402 4.5402 4.5402 4.5435 4.5435 7.3727 7.3727 7.4800 7.4800 7.5404 7.5404 7.5404 7.5404 7.6114 7.6114 7.6114 7.6114 10.1153 10.1153 10.1153 10.1153 10.1358 10.1358 10.9928 10.9928 11.0353 11.0353 11.0353 11.0353 12.7448 12.7448 12.7448 12.7448 13.2484 13.2484 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9425 ev ! total energy = -491.20442594 Ry Harris-Foulkes estimate = -491.20442594 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -119.07150253 Ry hartree contribution = 104.11990693 Ry xc contribution = -139.93851539 Ry ewald contribution = -336.31431495 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ba4NaxBN2x3.save init_run : 4.68s CPU 4.85s WALL ( 1 calls) electrons : 164.70s CPU 166.59s WALL ( 1 calls) Called by init_run: wfcinit : 4.22s CPU 4.32s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 144.20s CPU 145.74s WALL ( 11 calls) sum_band : 19.28s CPU 19.55s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.12s WALL ( 12 calls) newd : 0.98s CPU 1.01s WALL ( 12 calls) mix_rho : 0.10s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.31s WALL ( 552 calls) cegterg : 140.68s CPU 141.96s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.66s WALL ( 264 calls) addusdens : 0.48s CPU 0.49s WALL ( 11 calls) Called by *egterg: h_psi : 89.31s CPU 90.49s WALL ( 1291 calls) s_psi : 5.56s CPU 5.57s WALL ( 1291 calls) g_psi : 0.13s CPU 0.13s WALL ( 1003 calls) cdiaghg : 34.25s CPU 34.38s WALL ( 1267 calls) cegterg:over : 5.83s CPU 5.85s WALL ( 1003 calls) cegterg:upda : 4.19s CPU 4.22s WALL ( 1003 calls) cegterg:last : 1.58s CPU 1.55s WALL ( 264 calls) cdiaghg:chol : 1.28s CPU 1.36s WALL ( 1267 calls) cdiaghg:inve : 1.04s CPU 0.99s WALL ( 1267 calls) cdiaghg:para : 2.23s CPU 2.26s WALL ( 2534 calls) Called by h_psi: h_psi:vloc : 77.81s CPU 78.88s WALL ( 1291 calls) h_psi:vnl : 11.29s CPU 11.36s WALL ( 1291 calls) add_vuspsi : 5.40s CPU 5.49s WALL ( 1291 calls) General routines calbec : 7.94s CPU 7.94s WALL ( 1555 calls) fft : 0.34s CPU 0.32s WALL ( 356 calls) ffts : 0.04s CPU 0.04s WALL ( 92 calls) fftw : 88.06s CPU 89.32s WALL ( 364516 calls) interpolate : 0.15s CPU 0.14s WALL ( 92 calls) Parallel routines fft_scatter : 57.76s CPU 58.33s WALL ( 364964 calls) PWSCF : 2m59.64s CPU 3m 5.55s WALL This run was terminated on: 21:20:17 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=