Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 9:21 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 35 10 1421 841 144 Max 50 36 11 1426 867 149 Sum 1793 1279 393 51267 30743 5313 bravais-lattice index = 14 lattice parameter (alat) = 10.3144 a.u. unit-cell volume = 835.8866 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 10.314381 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.279288 celldm(5)= -0.279288 celldm(6)= -0.441424 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.441424 0.897299 0.000000 ) a(3) = ( -0.279288 -0.448649 0.848948 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.491947 0.588965 ) b(2) = ( 0.000000 1.114456 0.588965 ) b(3) = ( 0.000000 0.000000 1.177929 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Ni 10.00 58.69340 Ni( 1.00) P 5.00 30.97380 P( 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= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2355858), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4711716), wk = 0.0160000 k( 4) = ( 0.0000000 0.2228912 0.1177929), wk = 0.0320000 k( 5) = ( 0.0000000 0.2228912 0.3533787), wk = 0.0320000 k( 6) = ( 0.0000000 0.2228912 0.5889646), wk = 0.0160000 k( 7) = ( 0.0000000 0.4457824 0.2355858), wk = 0.0320000 k( 8) = ( 0.0000000 0.4457824 0.4711716), wk = 0.0320000 k( 9) = ( 0.0000000 0.4457824 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0983895 0.1177929), wk = 0.0320000 k( 11) = ( 0.2000000 0.0983895 0.3533787), wk = 0.0320000 k( 12) = ( 0.2000000 0.0983895 0.5889646), wk = 0.0160000 k( 13) = ( 0.2000000 0.3212807 0.2355858), wk = 0.0320000 k( 14) = ( 0.2000000 0.3212807 0.4711716), wk = 0.0320000 k( 15) = ( 0.2000000 0.3212807 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5441719 0.3533787), wk = 0.0320000 k( 17) = ( 0.2000000 0.5441719 0.5889646), wk = 0.0160000 k( 18) = ( 0.2000000 0.5441719 -0.1177929), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3473929 -0.1177929), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3473929 0.3533787), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3473929 -0.5889646), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1245017 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1245017 0.2355858), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1245017 0.4711716), wk = 0.0320000 k( 25) = ( 0.4000000 0.1967790 0.2355858), wk = 0.0320000 k( 26) = ( 0.4000000 0.1967790 0.4711716), wk = 0.0320000 k( 27) = ( 0.4000000 0.1967790 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4196702 0.3533787), wk = 0.0320000 k( 29) = ( 0.4000000 0.4196702 0.5889646), wk = 0.0160000 k( 30) = ( 0.4000000 0.4196702 -0.1177929), wk = 0.0320000 k( 31) = ( 0.4000000 0.6425614 0.4711716), wk = 0.0320000 k( 32) = ( 0.4000000 0.6425614 0.9423433), wk = 0.0320000 k( 33) = ( 0.4000000 0.6425614 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2490035 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2490035 0.2355858), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2490035 0.4711716), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0261122 0.1177929), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0261122 0.3533787), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0261122 0.5889646), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 51267 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 30743 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 224, 60) NL pseudopotentials 0.41 Mb ( 112, 239) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1426) G-vector shells 0.01 Mb ( 661) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 224, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.44 Mb ( 239, 2, 60) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 49.98182, renormalised to 50.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 48.8 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 12.7 secs total energy = -319.62990679 Ry Harris-Foulkes estimate = -320.56498035 Ry estimated scf accuracy < 1.11897840 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 6.3 total cpu time spent up to now is 23.1 secs total energy = -314.92511368 Ry Harris-Foulkes estimate = -325.54847965 Ry estimated scf accuracy < 78.48407999 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 4.8 total cpu time spent up to now is 32.7 secs total energy = -320.43843588 Ry Harris-Foulkes estimate = -320.47456857 Ry estimated scf accuracy < 0.23973681 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-04, avg # of iterations = 1.2 total cpu time spent up to now is 37.5 secs total energy = -320.44178216 Ry Harris-Foulkes estimate = -320.44869999 Ry estimated scf accuracy < 0.04921786 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-05, avg # of iterations = 1.7 total cpu time spent up to now is 42.5 secs total energy = -320.44347748 Ry Harris-Foulkes estimate = -320.44485130 Ry estimated scf accuracy < 0.00574756 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 6.1 total cpu time spent up to now is 51.0 secs total energy = -320.44509390 Ry Harris-Foulkes estimate = -320.44520052 Ry estimated scf accuracy < 0.00032933 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-07, avg # of iterations = 2.9 total cpu time spent up to now is 57.2 secs total energy = -320.44515183 Ry Harris-Foulkes estimate = -320.44515144 Ry estimated scf accuracy < 0.00000665 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.4 total cpu time spent up to now is 64.8 secs total energy = -320.44515352 Ry Harris-Foulkes estimate = -320.44515482 Ry estimated scf accuracy < 0.00000358 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 70.0 secs total energy = -320.44515394 Ry Harris-Foulkes estimate = -320.44515394 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-10, avg # of iterations = 3.6 total cpu time spent up to now is 77.4 secs total energy = -320.44515399 Ry Harris-Foulkes estimate = -320.44515399 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 3.0 total cpu time spent up to now is 83.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -17.1356 -17.1356 -4.0987 -4.0987 -3.9002 -3.9002 -2.0282 -2.0282 -1.8912 -1.8912 -0.3725 -0.3725 -0.3524 -0.3524 2.1295 2.1295 2.6684 2.6684 4.2525 4.2525 6.4892 6.4892 6.5717 6.5717 6.5735 6.5735 6.7932 6.7932 6.8402 6.8402 6.8982 6.8982 7.6780 7.6780 8.1564 8.1564 8.2174 8.2174 8.2645 8.2645 8.4608 8.4608 8.6479 8.6479 8.7108 8.7108 8.9716 8.9716 9.6212 9.6212 9.6507 9.6507 12.0105 12.0105 13.3348 13.3348 13.4010 13.4010 13.6477 13.6477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2356 ( 3854 PWs) bands (ev): -17.1339 -17.1339 -4.1066 -4.1066 -3.8123 -3.8123 -2.0861 -2.0861 -1.9475 -1.9475 -0.6550 -0.6550 -0.4241 -0.4241 2.2703 2.2703 3.2480 3.2480 4.5104 4.5104 5.8459 5.8459 6.3221 6.3221 6.3643 6.3643 6.6859 6.6859 6.7491 6.7491 7.5840 7.5840 7.7924 7.7924 7.9564 7.9564 7.9761 7.9761 8.3227 8.3227 8.4183 8.4183 8.7254 8.7254 9.0630 9.0630 9.2372 9.2372 9.7246 9.7246 9.9273 9.9273 12.1696 12.1696 12.2048 12.2048 13.7847 13.7847 14.3580 14.3580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4712 ( 3852 PWs) bands (ev): -17.1313 -17.1313 -4.0351 -4.0351 -3.6999 -3.6999 -2.4741 -2.4741 -1.9871 -1.9871 -0.7140 -0.7140 -0.5066 -0.5066 2.4701 2.4701 4.2199 4.2199 4.7293 4.7293 5.3648 5.3648 5.3736 5.3736 6.2922 6.2922 6.5028 6.5028 6.8907 6.8907 7.7125 7.7125 7.8499 7.8499 7.8663 7.8663 8.3427 8.3427 8.3920 8.3920 8.3953 8.3953 8.7910 8.7910 9.3180 9.3180 9.4309 9.4309 10.5492 10.5492 10.5907 10.5907 11.8593 11.8593 12.2539 12.2539 12.8458 12.8458 13.7857 13.7857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2994 0.2994 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2229 0.1178 ( 3848 PWs) bands (ev): -17.1331 -17.1331 -4.3962 -4.3962 -3.6178 -3.6178 -1.9333 -1.9333 -1.7963 -1.7963 -0.6497 -0.6497 -0.4605 -0.4605 1.9615 1.9615 3.1579 3.1579 4.4904 4.4904 5.9771 5.9771 6.3829 6.3829 6.4372 6.4372 6.6447 6.6447 6.9382 6.9382 7.3534 7.3534 7.8796 7.8796 7.9091 7.9091 8.0230 8.0230 8.2936 8.2936 8.4278 8.4278 8.8564 8.8564 9.0090 9.0090 9.3980 9.3980 9.5599 9.5599 10.0809 10.0809 12.0433 12.0433 12.7109 12.7109 13.1163 13.1163 14.3623 14.3623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2229 0.3534 ( 3842 PWs) bands (ev): -17.1309 -17.1309 -4.3387 -4.3387 -3.5730 -3.5730 -2.1490 -2.1490 -1.7887 -1.7887 -0.8492 -0.8492 -0.5593 -0.5593 2.1247 2.1247 4.0346 4.0346 4.7388 4.7388 5.5418 5.5418 5.8147 5.8147 6.2950 6.2950 6.4893 6.4893 6.9121 6.9121 7.6164 7.6164 7.7745 7.7745 7.9819 7.9819 8.1939 8.1939 8.3087 8.3087 8.4211 8.4211 8.7724 8.7724 9.2549 9.2549 9.5588 9.5588 10.0030 10.0030 10.5998 10.5998 11.7092 11.7092 12.0373 12.0373 13.4461 13.4461 14.3211 14.3211 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 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2229 0.5890 ( 3837 PWs) bands (ev): -17.1296 -17.1296 -4.2716 -4.2716 -3.5627 -3.5627 -2.3799 -2.3799 -1.8043 -1.8043 -0.7254 -0.7254 -0.6760 -0.6760 2.2613 2.2613 4.6537 4.6537 4.8185 4.8185 5.0525 5.0525 5.5374 5.5374 6.2710 6.2710 6.3237 6.3237 6.9355 6.9355 7.6614 7.6614 7.7950 7.7950 8.1069 8.1069 8.2829 8.2829 8.3263 8.3263 8.6112 8.6112 8.7123 8.7123 9.3368 9.3368 9.6566 9.6566 10.0114 10.0114 11.1292 11.1292 12.0211 12.0211 12.2808 12.2808 13.1381 13.1381 13.3354 13.3354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4458 0.2356 ( 3847 PWs) bands (ev): -17.1290 -17.1290 -4.6036 -4.6036 -3.4433 -3.4433 -1.9441 -1.9441 -1.3955 -1.3955 -1.0800 -1.0800 -0.6097 -0.6097 1.7143 1.7143 4.1538 4.1538 4.9081 4.9081 5.2218 5.2218 5.5542 5.5542 6.5828 6.5828 6.6397 6.6397 7.2006 7.2006 7.4347 7.4347 7.8599 7.8599 8.0513 8.0513 8.1155 8.1155 8.2972 8.2972 8.3961 8.3961 9.0093 9.0093 9.1375 9.1375 9.9454 9.9454 10.2214 10.2214 10.5594 10.5594 11.7927 11.7927 11.9960 11.9960 13.2446 13.2446 13.6258 13.6258 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 0.1680 0.1680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4458 0.4712 ( 3850 PWs) bands (ev): -17.1282 -17.1282 -4.5667 -4.5667 -3.4504 -3.4504 -2.0910 -2.0910 -1.4100 -1.4100 -0.9827 -0.9827 -0.6987 -0.6987 1.8412 1.8412 4.3435 4.3435 4.7875 4.7875 5.3559 5.3559 5.5397 5.5397 6.3089 6.3089 6.7343 6.7343 7.0144 7.0144 7.5566 7.5566 7.9063 7.9063 8.0446 8.0446 8.1792 8.1792 8.3581 8.3581 8.4812 8.4812 8.8543 8.8543 9.3470 9.3470 9.7700 9.7700 10.1448 10.1448 10.8824 10.8824 11.6429 11.6429 11.9909 11.9909 13.3054 13.3054 13.7225 13.7225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4458 0.0000 ( 3846 PWs) bands (ev): -17.1295 -17.1295 -4.6084 -4.6084 -3.4621 -3.4621 -1.9582 -1.9582 -1.4383 -1.4383 -0.8137 -0.8137 -0.6842 -0.6842 1.7563 1.7563 3.6070 3.6070 4.7332 4.7332 5.4274 5.4274 6.2344 6.2344 6.3144 6.3144 6.6685 6.6685 7.0412 7.0412 7.5027 7.5027 7.8999 7.8999 8.1173 8.1173 8.1558 8.1558 8.2199 8.2199 8.4556 8.4556 8.7646 8.7646 9.4307 9.4307 9.4785 9.4785 9.9676 9.9676 11.0141 11.0141 11.6865 11.6865 12.2866 12.2866 13.4840 13.4840 13.9594 13.9594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0984 0.1178 ( 3848 PWs) bands (ev): -17.1331 -17.1331 -4.3962 -4.3962 -3.6178 -3.6178 -1.9333 -1.9333 -1.7963 -1.7963 -0.6497 -0.6497 -0.4605 -0.4605 1.9615 1.9615 3.1579 3.1579 4.4904 4.4904 5.9771 5.9771 6.3829 6.3829 6.4372 6.4372 6.6447 6.6447 6.9382 6.9382 7.3534 7.3534 7.8796 7.8796 7.9091 7.9091 8.0230 8.0230 8.2936 8.2936 8.4278 8.4278 8.8564 8.8564 9.0090 9.0090 9.3980 9.3980 9.5599 9.5599 10.0809 10.0809 12.0433 12.0433 12.7109 12.7109 13.1163 13.1163 14.3623 14.3624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0984 0.3534 ( 3842 PWs) bands (ev): -17.1309 -17.1309 -4.3387 -4.3387 -3.5730 -3.5730 -2.1490 -2.1490 -1.7887 -1.7887 -0.8492 -0.8492 -0.5593 -0.5593 2.1247 2.1247 4.0346 4.0346 4.7388 4.7388 5.5418 5.5418 5.8147 5.8147 6.2950 6.2950 6.4893 6.4893 6.9121 6.9121 7.6164 7.6164 7.7745 7.7745 7.9819 7.9819 8.1939 8.1939 8.3087 8.3087 8.4211 8.4211 8.7724 8.7724 9.2549 9.2549 9.5588 9.5588 10.0030 10.0030 10.5998 10.5998 11.7092 11.7092 12.0373 12.0373 13.4461 13.4461 14.3211 14.3211 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 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0984 0.5890 ( 3837 PWs) bands (ev): -17.1296 -17.1296 -4.2716 -4.2716 -3.5627 -3.5627 -2.3799 -2.3799 -1.8043 -1.8043 -0.7254 -0.7254 -0.6760 -0.6760 2.2613 2.2613 4.6537 4.6537 4.8185 4.8185 5.0525 5.0525 5.5374 5.5374 6.2710 6.2710 6.3237 6.3237 6.9355 6.9355 7.6614 7.6614 7.7950 7.7950 8.1069 8.1069 8.2829 8.2829 8.3263 8.3263 8.6112 8.6112 8.7123 8.7123 9.3368 9.3368 9.6566 9.6566 10.0114 10.0114 11.1292 11.1292 12.0211 12.0211 12.2808 12.2808 13.1381 13.1381 13.3354 13.3354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3213 0.2356 ( 3846 PWs) bands (ev): -17.1295 -17.1295 -4.6084 -4.6084 -3.4621 -3.4621 -1.9582 -1.9582 -1.4383 -1.4383 -0.8137 -0.8137 -0.6842 -0.6842 1.7563 1.7563 3.6070 3.6070 4.7332 4.7332 5.4274 5.4274 6.2344 6.2344 6.3144 6.3144 6.6685 6.6685 7.0412 7.0412 7.5027 7.5027 7.8999 7.8999 8.1173 8.1173 8.1558 8.1558 8.2199 8.2199 8.4556 8.4556 8.7646 8.7646 9.4307 9.4307 9.4785 9.4785 9.9676 9.9676 11.0141 11.0141 11.6865 11.6865 12.2866 12.2866 13.4840 13.4840 13.9594 13.9595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3213 0.4712 ( 3835 PWs) bands (ev): -17.1285 -17.1285 -4.5406 -4.5406 -3.4633 -3.4633 -2.1756 -2.1756 -1.4756 -1.4756 -0.8774 -0.8774 -0.7910 -0.7910 2.3947 2.3947 4.4205 4.4205 4.5983 4.5983 5.5437 5.5437 5.6827 5.6827 5.7363 5.7363 6.4401 6.4401 6.8521 6.8521 7.5938 7.5938 7.8904 7.8904 8.1386 8.1386 8.2680 8.2680 8.3744 8.3744 8.5764 8.5764 8.6486 8.6486 9.2794 9.2794 9.3350 9.3350 10.3688 10.3688 10.6532 10.6532 11.6600 11.6600 12.3385 12.3385 13.1582 13.1582 13.8379 13.8379 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3213 0.0000 ( 3859 PWs) bands (ev): -17.1301 -17.1301 -4.6303 -4.6303 -3.4811 -3.4811 -1.9211 -1.9211 -1.4704 -1.4704 -0.5503 -0.5503 -0.5395 -0.5395 1.3541 1.3541 3.1081 3.1081 4.6681 4.6681 5.4008 5.4008 6.5859 6.5859 6.5920 6.5920 7.0509 7.0509 7.1388 7.1388 7.1575 7.1575 8.0273 8.0273 8.0826 8.0826 8.1628 8.1628 8.2510 8.2510 8.3051 8.3051 8.7987 8.7987 9.0878 9.0878 9.9493 9.9493 9.9780 9.9780 10.6730 10.6730 12.7035 12.7035 12.7290 12.7290 12.7993 12.7993 14.1467 14.1467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5442 0.3534 ( 3850 PWs) bands (ev): -17.1282 -17.1282 -4.5667 -4.5667 -3.4504 -3.4504 -2.0910 -2.0910 -1.4100 -1.4100 -0.9826 -0.9826 -0.6987 -0.6987 1.8412 1.8412 4.3435 4.3435 4.7875 4.7875 5.3559 5.3559 5.5397 5.5397 6.3089 6.3089 6.7343 6.7343 7.0144 7.0144 7.5566 7.5566 7.9063 7.9063 8.0446 8.0446 8.1792 8.1792 8.3581 8.3581 8.4812 8.4812 8.8543 8.8543 9.3470 9.3470 9.7700 9.7700 10.1448 10.1448 10.8824 10.8824 11.6429 11.6429 11.9909 11.9909 13.3054 13.3054 13.7225 13.7225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5442 0.5890 ( 3835 PWs) bands (ev): -17.1285 -17.1285 -4.5406 -4.5406 -3.4633 -3.4633 -2.1757 -2.1757 -1.4756 -1.4756 -0.8774 -0.8774 -0.7910 -0.7910 2.3947 2.3947 4.4205 4.4205 4.5983 4.5983 5.5437 5.5437 5.6827 5.6827 5.7363 5.7363 6.4401 6.4401 6.8521 6.8521 7.5938 7.5938 7.8904 7.8904 8.1386 8.1386 8.2680 8.2680 8.3744 8.3744 8.5764 8.5764 8.6486 8.6486 9.2794 9.2794 9.3350 9.3350 10.3688 10.3688 10.6532 10.6532 11.6600 11.6600 12.3386 12.3386 13.1582 13.1582 13.8379 13.8380 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5442-0.1178 ( 3842 PWs) bands (ev): -17.1277 -17.1277 -4.5807 -4.5807 -3.4617 -3.4617 -2.0714 -2.0714 -1.4464 -1.4464 -0.7368 -0.7368 -0.5203 -0.5203 1.0976 1.0976 3.6154 3.6154 5.1055 5.1055 5.2865 5.2865 6.1197 6.1197 6.4661 6.4661 7.0294 7.0294 7.2910 7.2910 7.4402 7.4402 7.8909 7.8909 8.0840 8.0840 8.1692 8.1692 8.4212 8.4212 8.4338 8.4338 8.8027 8.8027 9.4172 9.4172 9.9990 9.9990 10.5911 10.5911 11.4891 11.4891 12.0185 12.0185 12.0477 12.0477 13.1388 13.1388 13.7784 13.7784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3474-0.1178 ( 3842 PWs) bands (ev): -17.1309 -17.1309 -4.3387 -4.3387 -3.5730 -3.5730 -2.1490 -2.1490 -1.7887 -1.7887 -0.8492 -0.8492 -0.5593 -0.5593 2.1247 2.1247 4.0346 4.0346 4.7388 4.7388 5.5418 5.5418 5.8147 5.8147 6.2950 6.2950 6.4893 6.4893 6.9121 6.9121 7.6164 7.6164 7.7745 7.7745 7.9819 7.9819 8.1939 8.1939 8.3087 8.3087 8.4211 8.4211 8.7724 8.7724 9.2549 9.2549 9.5588 9.5588 10.0030 10.0030 10.5998 10.5998 11.7092 11.7092 12.0374 12.0374 13.4461 13.4461 14.3211 14.3211 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 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3474 0.3534 ( 3844 PWs) bands (ev): -17.1291 -17.1291 -4.3222 -4.3222 -3.5394 -3.5394 -2.1744 -2.1744 -1.8413 -1.8413 -0.9011 -0.9011 -0.4375 -0.4375 1.4367 1.4367 4.4410 4.4410 5.1537 5.1537 5.2952 5.2952 5.6081 5.6081 6.5471 6.5471 6.7619 6.7619 7.1554 7.1554 7.5423 7.5423 7.7197 7.7197 7.9666 7.9666 8.1710 8.1710 8.3604 8.3604 8.5012 8.5012 8.9834 8.9834 9.2232 9.2232 9.6811 9.6811 10.3421 10.3421 11.0395 11.0395 11.5987 11.5987 12.1687 12.1687 13.7419 13.7419 13.8296 13.8296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3474-0.5890 ( 3826 PWs) bands (ev): -17.1280 -17.1280 -4.2885 -4.2885 -3.5386 -3.5386 -2.2837 -2.2837 -1.8690 -1.8690 -0.6597 -0.6597 -0.5110 -0.5110 1.1484 1.1484 4.2128 4.2128 5.2475 5.2475 5.3963 5.3963 5.8924 5.8924 6.3806 6.3806 7.0075 7.0075 7.0975 7.0975 7.6207 7.6207 7.7254 7.7254 8.0053 8.0053 8.1791 8.1791 8.3110 8.3110 8.7689 8.7689 9.0576 9.0576 9.4769 9.4769 9.9208 9.9208 9.9559 9.9559 11.5203 11.5203 11.7674 11.7674 12.4698 12.4698 12.9956 12.9956 13.8046 13.8046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1245 0.0000 ( 3854 PWs) bands (ev): -17.1339 -17.1339 -4.1066 -4.1066 -3.8123 -3.8123 -2.0861 -2.0861 -1.9475 -1.9475 -0.6551 -0.6551 -0.4241 -0.4241 2.2703 2.2703 3.2480 3.2480 4.5104 4.5104 5.8459 5.8459 6.3221 6.3221 6.3643 6.3643 6.6859 6.6859 6.7491 6.7491 7.5840 7.5840 7.7924 7.7924 7.9564 7.9564 7.9761 7.9761 8.3227 8.3227 8.4183 8.4183 8.7254 8.7254 9.0630 9.0630 9.2372 9.2372 9.7247 9.7247 9.9273 9.9273 12.1696 12.1696 12.2048 12.2048 13.7847 13.7848 14.3580 14.3580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1245 0.2356 ( 3837 PWs) bands (ev): -17.1324 -17.1324 -4.1102 -4.1102 -3.7443 -3.7443 -2.0942 -2.0942 -2.0163 -2.0163 -0.8406 -0.8406 -0.3933 -0.3933 1.9431 1.9431 3.9520 3.9520 4.7708 4.7708 5.5057 5.5057 5.8746 5.8746 6.6462 6.6462 6.7282 6.7282 6.7894 6.7894 7.6320 7.6320 7.6660 7.6660 7.9851 7.9851 8.0243 8.0243 8.2980 8.2980 8.3557 8.3557 8.8813 8.8813 9.0734 9.0734 9.6141 9.6141 9.7334 9.7334 10.6069 10.6069 11.6044 11.6044 12.1465 12.1465 13.2737 13.2737 14.2572 14.2572 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 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1245 0.4712 ( 3851 PWs) bands (ev): -17.1300 -17.1300 -4.0537 -4.0537 -3.6575 -3.6575 -2.4049 -2.4049 -2.0425 -2.0425 -0.7582 -0.7582 -0.4553 -0.4553 1.7034 1.7034 4.6781 4.6781 5.0497 5.0497 5.2098 5.2098 5.4746 5.4746 6.5423 6.5423 6.6594 6.6594 6.9746 6.9746 7.6168 7.6168 7.7884 7.7884 7.9233 7.9233 8.2675 8.2675 8.3076 8.3076 8.6835 8.6835 8.9178 8.9178 9.3755 9.3755 9.7201 9.7201 9.7587 9.7587 11.6037 11.6037 11.7518 11.7518 11.7729 11.7729 13.2112 13.2112 14.0514 14.0514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1968 0.2356 ( 3847 PWs) bands (ev): -17.1290 -17.1290 -4.6036 -4.6036 -3.4433 -3.4433 -1.9441 -1.9441 -1.3955 -1.3955 -1.0800 -1.0800 -0.6097 -0.6097 1.7143 1.7143 4.1538 4.1538 4.9081 4.9081 5.2218 5.2218 5.5542 5.5542 6.5828 6.5828 6.6397 6.6397 7.2006 7.2006 7.4347 7.4347 7.8599 7.8599 8.0513 8.0513 8.1155 8.1155 8.2972 8.2972 8.3961 8.3961 9.0093 9.0093 9.1375 9.1375 9.9454 9.9454 10.2214 10.2214 10.5594 10.5594 11.7927 11.7927 11.9960 11.9960 13.2446 13.2446 13.6258 13.6258 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 0.1680 0.1680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1968 0.4712 ( 3850 PWs) bands (ev): -17.1282 -17.1282 -4.5667 -4.5667 -3.4504 -3.4504 -2.0910 -2.0910 -1.4100 -1.4100 -0.9827 -0.9827 -0.6987 -0.6987 1.8412 1.8412 4.3435 4.3435 4.7875 4.7875 5.3559 5.3559 5.5397 5.5397 6.3089 6.3089 6.7343 6.7343 7.0144 7.0144 7.5566 7.5566 7.9063 7.9063 8.0446 8.0446 8.1792 8.1792 8.3581 8.3581 8.4812 8.4812 8.8543 8.8543 9.3470 9.3470 9.7700 9.7700 10.1448 10.1448 10.8824 10.8824 11.6429 11.6429 11.9909 11.9909 13.3054 13.3054 13.7225 13.7225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1968 0.0000 ( 3846 PWs) bands (ev): -17.1295 -17.1295 -4.6084 -4.6084 -3.4621 -3.4621 -1.9582 -1.9582 -1.4383 -1.4383 -0.8137 -0.8137 -0.6842 -0.6842 1.7563 1.7563 3.6070 3.6070 4.7332 4.7332 5.4274 5.4274 6.2344 6.2344 6.3144 6.3144 6.6685 6.6685 7.0412 7.0412 7.5027 7.5027 7.8999 7.8999 8.1173 8.1173 8.1558 8.1558 8.2199 8.2199 8.4556 8.4556 8.7646 8.7646 9.4307 9.4307 9.4785 9.4785 9.9676 9.9676 11.0141 11.0141 11.6865 11.6865 12.2866 12.2866 13.4840 13.4840 13.9594 13.9595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4197 0.3534 ( 3850 PWs) bands (ev): -17.1282 -17.1282 -4.5667 -4.5667 -3.4504 -3.4504 -2.0910 -2.0910 -1.4100 -1.4100 -0.9826 -0.9826 -0.6987 -0.6987 1.8412 1.8412 4.3435 4.3435 4.7875 4.7875 5.3559 5.3559 5.5397 5.5397 6.3089 6.3089 6.7343 6.7343 7.0144 7.0144 7.5566 7.5566 7.9063 7.9063 8.0446 8.0446 8.1792 8.1792 8.3581 8.3581 8.4812 8.4812 8.8543 8.8543 9.3470 9.3470 9.7700 9.7700 10.1448 10.1448 10.8824 10.8824 11.6429 11.6429 11.9909 11.9909 13.3054 13.3054 13.7225 13.7225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4197 0.5890 ( 3835 PWs) bands (ev): -17.1285 -17.1285 -4.5406 -4.5406 -3.4633 -3.4633 -2.1757 -2.1757 -1.4756 -1.4756 -0.8774 -0.8774 -0.7910 -0.7910 2.3947 2.3947 4.4205 4.4205 4.5983 4.5983 5.5437 5.5437 5.6827 5.6827 5.7363 5.7363 6.4401 6.4401 6.8521 6.8521 7.5938 7.5938 7.8904 7.8904 8.1386 8.1386 8.2680 8.2680 8.3744 8.3744 8.5764 8.5764 8.6486 8.6486 9.2794 9.2794 9.3350 9.3350 10.3688 10.3688 10.6532 10.6532 11.6600 11.6600 12.3386 12.3386 13.1582 13.1582 13.8379 13.8379 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4197-0.1178 ( 3842 PWs) bands (ev): -17.1277 -17.1277 -4.5807 -4.5807 -3.4617 -3.4617 -2.0714 -2.0714 -1.4464 -1.4464 -0.7368 -0.7368 -0.5203 -0.5203 1.0976 1.0976 3.6154 3.6154 5.1055 5.1055 5.2865 5.2865 6.1197 6.1197 6.4661 6.4661 7.0294 7.0294 7.2910 7.2910 7.4402 7.4402 7.8909 7.8909 8.0840 8.0840 8.1692 8.1692 8.4212 8.4212 8.4338 8.4338 8.8027 8.8027 9.4172 9.4172 9.9990 9.9990 10.5911 10.5911 11.4891 11.4891 12.0185 12.0185 12.0477 12.0477 13.1388 13.1388 13.7784 13.7784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6426 0.4712 ( 3837 PWs) bands (ev): -17.1296 -17.1296 -4.2716 -4.2716 -3.5627 -3.5627 -2.3799 -2.3799 -1.8043 -1.8043 -0.7254 -0.7254 -0.6760 -0.6760 2.2613 2.2613 4.6537 4.6537 4.8185 4.8185 5.0525 5.0525 5.5374 5.5374 6.2710 6.2710 6.3237 6.3237 6.9355 6.9355 7.6614 7.6614 7.7950 7.7950 8.1069 8.1069 8.2829 8.2829 8.3263 8.3263 8.6112 8.6112 8.7123 8.7123 9.3368 9.3368 9.6566 9.6566 10.0114 10.0114 11.1292 11.1292 12.0211 12.0211 12.2808 12.2808 13.1381 13.1381 13.3354 13.3354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6426 0.9423 ( 3826 PWs) bands (ev): -17.1280 -17.1280 -4.2885 -4.2885 -3.5386 -3.5386 -2.2837 -2.2837 -1.8690 -1.8690 -0.6597 -0.6597 -0.5110 -0.5110 1.1484 1.1484 4.2128 4.2128 5.2475 5.2475 5.3963 5.3963 5.8924 5.8924 6.3806 6.3806 7.0075 7.0075 7.0975 7.0975 7.6207 7.6207 7.7254 7.7254 8.0053 8.0053 8.1791 8.1791 8.3110 8.3110 8.7689 8.7689 9.0576 9.0576 9.4769 9.4769 9.9208 9.9208 9.9559 9.9559 11.5203 11.5203 11.7674 11.7674 12.4698 12.4698 12.9956 12.9956 13.8046 13.8046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6426-0.0000 ( 3816 PWs) bands (ev): -17.1270 -17.1270 -4.2786 -4.2786 -3.5415 -3.5415 -2.2741 -2.2741 -1.9286 -1.9286 -0.4466 -0.4466 -0.2640 -0.2640 0.4223 0.4223 3.8911 3.8911 5.3017 5.3017 5.5803 5.5803 6.2721 6.2721 6.3085 6.3085 7.3189 7.3189 7.3412 7.3412 7.4356 7.4356 7.6581 7.6581 8.0097 8.0097 8.1964 8.1964 8.3131 8.3131 8.9498 8.9498 8.9571 8.9571 9.3358 9.3358 10.6006 10.6006 10.6026 10.6026 11.8613 11.8613 11.9111 11.9111 12.4169 12.4169 12.4584 12.4584 13.8447 13.8473 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 0.0097 0.0097 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2490 0.0000 ( 3852 PWs) bands (ev): -17.1313 -17.1313 -4.0351 -4.0351 -3.6999 -3.6999 -2.4741 -2.4741 -1.9871 -1.9871 -0.7140 -0.7140 -0.5066 -0.5066 2.4701 2.4701 4.2199 4.2199 4.7293 4.7293 5.3648 5.3648 5.3736 5.3736 6.2922 6.2922 6.5028 6.5028 6.8907 6.8907 7.7125 7.7125 7.8499 7.8499 7.8663 7.8663 8.3427 8.3427 8.3920 8.3920 8.3953 8.3953 8.7910 8.7910 9.3180 9.3180 9.4309 9.4309 10.5492 10.5492 10.5907 10.5907 11.8593 11.8593 12.2539 12.2539 12.8458 12.8458 13.7857 13.7857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2993 0.2993 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2490 0.2356 ( 3851 PWs) bands (ev): -17.1300 -17.1300 -4.0537 -4.0537 -3.6575 -3.6575 -2.4049 -2.4049 -2.0425 -2.0425 -0.7582 -0.7582 -0.4553 -0.4553 1.7034 1.7034 4.6781 4.6781 5.0497 5.0497 5.2098 5.2098 5.4746 5.4746 6.5423 6.5423 6.6594 6.6594 6.9746 6.9746 7.6168 7.6168 7.7884 7.7884 7.9233 7.9233 8.2675 8.2675 8.3076 8.3076 8.6835 8.6835 8.9178 8.9178 9.3755 9.3755 9.7201 9.7201 9.7587 9.7587 11.6037 11.6037 11.7518 11.7518 11.7729 11.7729 13.2112 13.2112 14.0514 14.0514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2490 0.4712 ( 3818 PWs) bands (ev): -17.1279 -17.1279 -4.0384 -4.0384 -3.6117 -3.6117 -2.3174 -2.3174 -2.2479 -2.2479 -0.5949 -0.5949 -0.2708 -0.2708 0.7243 0.7243 4.5664 4.5664 5.0538 5.0538 5.5859 5.5859 6.0196 6.0196 6.4030 6.4030 7.1022 7.1022 7.2126 7.2126 7.5680 7.5680 7.6360 7.6360 7.9512 7.9512 8.1542 8.1542 8.2055 8.2055 9.1830 9.1830 9.2277 9.2277 9.4397 9.4397 9.5356 9.5356 10.2705 10.2705 11.6164 11.6164 11.7230 11.7230 12.9460 12.9460 13.4915 13.4915 13.6580 13.6580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0261 0.1178 ( 3842 PWs) bands (ev): -17.1309 -17.1309 -4.3387 -4.3387 -3.5730 -3.5730 -2.1490 -2.1490 -1.7887 -1.7887 -0.8492 -0.8492 -0.5593 -0.5593 2.1247 2.1247 4.0346 4.0346 4.7388 4.7388 5.5418 5.5418 5.8147 5.8147 6.2950 6.2950 6.4893 6.4893 6.9121 6.9121 7.6164 7.6164 7.7745 7.7745 7.9819 7.9819 8.1939 8.1939 8.3087 8.3087 8.4211 8.4211 8.7724 8.7724 9.2549 9.2549 9.5588 9.5588 10.0030 10.0030 10.5998 10.5998 11.7092 11.7092 12.0374 12.0374 13.4461 13.4461 14.3211 14.3211 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 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0261 0.3534 ( 3844 PWs) bands (ev): -17.1291 -17.1291 -4.3222 -4.3222 -3.5394 -3.5394 -2.1744 -2.1744 -1.8413 -1.8413 -0.9011 -0.9011 -0.4375 -0.4375 1.4367 1.4367 4.4410 4.4410 5.1537 5.1537 5.2952 5.2952 5.6081 5.6081 6.5471 6.5471 6.7619 6.7619 7.1554 7.1554 7.5423 7.5423 7.7197 7.7197 7.9666 7.9666 8.1710 8.1710 8.3604 8.3604 8.5012 8.5012 8.9834 8.9834 9.2232 9.2232 9.6811 9.6811 10.3421 10.3421 11.0395 11.0395 11.5987 11.5987 12.1687 12.1687 13.7419 13.7419 13.8296 13.8296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0261 0.5890 ( 3826 PWs) bands (ev): -17.1280 -17.1280 -4.2885 -4.2885 -3.5386 -3.5386 -2.2837 -2.2837 -1.8690 -1.8690 -0.6597 -0.6597 -0.5110 -0.5110 1.1484 1.1484 4.2128 4.2128 5.2475 5.2475 5.3963 5.3963 5.8924 5.8924 6.3806 6.3806 7.0075 7.0075 7.0975 7.0975 7.6207 7.6207 7.7254 7.7254 8.0053 8.0053 8.1791 8.1791 8.3110 8.3110 8.7689 8.7689 9.0576 9.0576 9.4769 9.4769 9.9208 9.9208 9.9559 9.9559 11.5203 11.5203 11.7674 11.7674 12.4698 12.4698 12.9956 12.9956 13.8046 13.8046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5376 ev ! total energy = -320.44515399 Ry Harris-Foulkes estimate = -320.44515399 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -63.57357121 Ry hartree contribution = 75.94645999 Ry xc contribution = -121.71467404 Ry ewald contribution = -211.10323279 Ry smearing contrib. (-TS) = -0.00013595 Ry convergence has been achieved in 11 iterations Writing output data file BaxNiP2x2.save init_run : 2.39s CPU 2.47s WALL ( 1 calls) electrons : 77.19s CPU 78.20s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.07s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 64.82s CPU 65.72s WALL ( 11 calls) sum_band : 10.97s CPU 11.03s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 1.40s CPU 1.41s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 897 calls) cegterg : 61.50s CPU 62.32s WALL ( 429 calls) Called by sum_band: sum_band:bec : 3.32s CPU 3.29s WALL ( 429 calls) addusdens : 0.65s CPU 0.66s WALL ( 11 calls) Called by *egterg: h_psi : 40.50s CPU 41.01s WALL ( 1994 calls) s_psi : 3.78s CPU 3.92s WALL ( 1994 calls) g_psi : 0.08s CPU 0.07s WALL ( 1526 calls) cdiaghg : 14.44s CPU 14.40s WALL ( 1955 calls) cegterg:over : 1.58s CPU 1.66s WALL ( 1526 calls) cegterg:upda : 1.29s CPU 1.36s WALL ( 1526 calls) cegterg:last : 0.55s CPU 0.57s WALL ( 476 calls) cdiaghg:chol : 0.86s CPU 0.85s WALL ( 1955 calls) cdiaghg:inve : 0.51s CPU 0.53s WALL ( 1955 calls) cdiaghg:para : 0.88s CPU 0.92s WALL ( 3910 calls) Called by h_psi: h_psi:vloc : 32.86s CPU 33.49s WALL ( 1994 calls) h_psi:vnl : 7.53s CPU 7.44s WALL ( 1994 calls) add_vuspsi : 4.31s CPU 4.18s WALL ( 1994 calls) General routines calbec : 4.14s CPU 4.27s WALL ( 2423 calls) fft : 0.11s CPU 0.10s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 36.21s CPU 36.81s WALL ( 357584 calls) interpolate : 0.04s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 11.69s CPU 12.05s WALL ( 358032 calls) PWSCF : 1m24.11s CPU 1m26.67s WALL This run was terminated on: 14:10:47 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=