Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 3:41 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 71 71 19 4159 4159 589 Max 72 72 20 4166 4166 596 Sum 2563 2563 691 149853 149853 21315 bravais-lattice index = 14 lattice parameter (alat) = 9.4997 a.u. unit-cell volume = 1060.2514 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 5 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.499653 celldm(2)= 1.000000 celldm(3)= 1.428088 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.428088 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.700237 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 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. # 5 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) O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Mg 10.00 24.30500 Mg( 1.00) P 5.00 30.97380 P( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1750592), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3501184), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1750592), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3501184), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1750592), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3501184), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1750592), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3501184), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1750592), wk = 0.0306122 k( 15) = ( 0.1428571 0.2474358 -0.3501184), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0306122 k( 17) = ( 0.1428571 0.4123930 0.1750592), wk = 0.0306122 k( 18) = ( 0.1428571 0.4123930 -0.3501184), wk = 0.0306122 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1750592), wk = 0.0306122 k( 21) = ( 0.1428571 0.5773503 -0.3501184), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1750592), wk = 0.0306122 k( 24) = ( 0.2857143 0.4948717 -0.3501184), wk = 0.0306122 k( 25) = ( 0.0000000 -0.1649572 0.1750592), wk = 0.0306122 k( 26) = ( 0.0000000 -0.3299144 0.1750592), wk = 0.0306122 k( 27) = ( 0.0000000 -0.4948717 0.1750592), wk = 0.0306122 k( 28) = ( -0.1428571 -0.2474358 0.1750592), wk = 0.0306122 k( 29) = ( -0.1428571 0.4123930 -0.0000000), wk = 0.0306122 k( 30) = ( -0.1428571 -0.4123930 0.1750592), wk = 0.0306122 k( 31) = ( -0.1428571 0.4123930 -0.1750592), wk = 0.0306122 k( 32) = ( -0.4285714 0.0824786 -0.1750592), wk = 0.0306122 k( 33) = ( -0.1428571 0.4123930 0.3501184), wk = 0.0306122 k( 34) = ( -0.1428571 -0.5773503 0.1750592), wk = 0.0306122 k( 35) = ( -0.2857143 -0.4948717 0.1750592), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0306122 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0306122 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0306122 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0306122 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0306122 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0306122 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 -0.1428571 0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 -0.2857143 0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 -0.4285714 0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 -0.1428571 0.2500000), wk = 0.0306122 k( 29) = ( -0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 30) = ( -0.1428571 -0.2857143 0.2500000), wk = 0.0306122 k( 31) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0306122 k( 32) = ( -0.4285714 0.2857143 -0.2500000), wk = 0.0306122 k( 33) = ( -0.1428571 0.4285714 0.5000000), wk = 0.0306122 k( 34) = ( -0.1428571 -0.4285714 0.2500000), wk = 0.0306122 k( 35) = ( -0.2857143 -0.2857143 0.2500000), wk = 0.0306122 Dense grid: 149853 G-vectors FFT dimensions: ( 64, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.62 Mb ( 1064, 100) NL pseudopotentials 2.09 Mb ( 532, 257) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4161) G-vector shells 0.01 Mb ( 1877) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.49 Mb ( 1064, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.78 Mb ( 257, 2, 100) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 83.97249, renormalised to 84.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 126.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 43.8 secs total energy = -506.89327936 Ry Harris-Foulkes estimate = -508.87085321 Ry estimated scf accuracy < 2.76706216 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 3.4 total cpu time spent up to now is 73.1 secs total energy = -507.55808368 Ry Harris-Foulkes estimate = -508.85039970 Ry estimated scf accuracy < 2.63894144 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 1.1 total cpu time spent up to now is 91.3 secs total energy = -507.59148438 Ry Harris-Foulkes estimate = -507.78341352 Ry estimated scf accuracy < 0.38628240 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-04, avg # of iterations = 4.9 total cpu time spent up to now is 124.1 secs total energy = -508.14317638 Ry Harris-Foulkes estimate = -508.26275471 Ry estimated scf accuracy < 0.51797718 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-04, avg # of iterations = 1.1 total cpu time spent up to now is 142.2 secs total energy = -508.03668737 Ry Harris-Foulkes estimate = -508.14989314 Ry estimated scf accuracy < 0.28706970 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 3.0 total cpu time spent up to now is 167.1 secs total energy = -508.10734344 Ry Harris-Foulkes estimate = -508.10868121 Ry estimated scf accuracy < 0.00336589 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 7.8 total cpu time spent up to now is 206.6 secs total energy = -508.10903692 Ry Harris-Foulkes estimate = -508.10940355 Ry estimated scf accuracy < 0.00139453 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 225.0 secs total energy = -508.10894066 Ry Harris-Foulkes estimate = -508.10910400 Ry estimated scf accuracy < 0.00064703 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-07, avg # of iterations = 3.0 total cpu time spent up to now is 248.9 secs total energy = -508.10903260 Ry Harris-Foulkes estimate = -508.10905424 Ry estimated scf accuracy < 0.00012679 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 1.7 total cpu time spent up to now is 267.6 secs total energy = -508.10900534 Ry Harris-Foulkes estimate = -508.10903742 Ry estimated scf accuracy < 0.00007589 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-08, avg # of iterations = 3.0 total cpu time spent up to now is 292.5 secs total energy = -508.10902231 Ry Harris-Foulkes estimate = -508.10902292 Ry estimated scf accuracy < 0.00000205 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 3.9 total cpu time spent up to now is 322.8 secs total energy = -508.10902267 Ry Harris-Foulkes estimate = -508.10902337 Ry estimated scf accuracy < 0.00000183 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 341.7 secs total energy = -508.10902260 Ry Harris-Foulkes estimate = -508.10902281 Ry estimated scf accuracy < 0.00000051 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-10, avg # of iterations = 3.3 total cpu time spent up to now is 368.5 secs total energy = -508.10902288 Ry Harris-Foulkes estimate = -508.10902292 Ry estimated scf accuracy < 0.00000022 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 1.0 total cpu time spent up to now is 386.5 secs total energy = -508.10902283 Ry Harris-Foulkes estimate = -508.10902288 Ry estimated scf accuracy < 0.00000015 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 3.0 total cpu time spent up to now is 407.5 secs total energy = -508.10902285 Ry Harris-Foulkes estimate = -508.10902285 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 4.1 total cpu time spent up to now is 435.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18775 PWs) bands (ev): -66.3927 -66.3927 -37.0422 -37.0422 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0650 -33.0650 -18.8098 -18.8098 -14.2751 -14.2751 -14.1225 -14.1225 -11.8045 -11.8045 -11.5271 -11.5271 -11.4972 -11.4972 -11.4957 -11.4957 -11.4905 -11.4905 -11.4900 -11.4900 -5.4745 -5.4745 -3.6072 -3.6072 -3.5050 -3.5050 -1.7686 -1.7686 -1.1656 -1.1656 0.6423 0.6423 0.6604 0.6604 0.7067 0.7067 0.7121 0.7121 1.3860 1.3860 1.3919 1.3919 2.6540 2.6540 2.7760 2.7760 2.7764 2.7764 3.7468 3.7468 3.7959 3.7959 3.8947 3.8947 3.9111 3.9111 4.5336 4.5336 4.5655 4.5655 4.6160 4.6160 4.6274 4.6274 5.0292 5.0292 5.4183 5.4183 5.4298 5.4298 5.6253 5.6253 5.6484 5.6484 11.7366 11.7366 13.1610 13.1610 13.2248 13.2248 13.2741 13.2741 14.4341 14.4341 14.9949 14.9949 15.0913 15.0913 15.1254 15.1254 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 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 0.1751 ( 18776 PWs) bands (ev): -66.3927 -66.3927 -37.0421 -37.0421 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0650 -33.0650 -18.8095 -18.8095 -14.2727 -14.2727 -14.1310 -14.1310 -11.7601 -11.7601 -11.5634 -11.5634 -11.5017 -11.5017 -11.4947 -11.4947 -11.4914 -11.4914 -11.4858 -11.4858 -5.4770 -5.4770 -3.6122 -3.6122 -3.5084 -3.5084 -1.7210 -1.7210 -1.2705 -1.2705 0.4983 0.4983 0.5063 0.5063 0.8668 0.8668 0.8875 0.8875 1.3558 1.3558 1.4584 1.4584 2.8872 2.8872 2.8899 2.8899 2.9328 2.9328 3.5499 3.5499 3.5853 3.5853 4.0001 4.0001 4.0209 4.0209 4.3349 4.3349 4.5260 4.5260 4.5832 4.5832 4.6366 4.6366 4.8812 4.8812 5.3248 5.3248 5.3369 5.3369 5.6818 5.6818 5.7091 5.7091 12.0907 12.0907 13.2210 13.2210 13.2915 13.2915 13.3264 13.3264 13.9941 13.9941 15.0272 15.0272 15.1171 15.1171 15.2932 15.2932 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 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 0.0000-0.3501 ( 18764 PWs) bands (ev): -66.3927 -66.3927 -37.0421 -37.0421 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0650 -33.0650 -18.8092 -18.8092 -14.2700 -14.2700 -14.1398 -14.1398 -11.6700 -11.6700 -11.6456 -11.6456 -11.5037 -11.5037 -11.4965 -11.4965 -11.4893 -11.4893 -11.4839 -11.4839 -5.4796 -5.4796 -3.6171 -3.6171 -3.5118 -3.5118 -1.6425 -1.6425 -1.4027 -1.4027 0.4311 0.4311 0.4375 0.4375 0.9505 0.9505 0.9787 0.9787 1.3572 1.3572 1.4910 1.4910 3.0740 3.0740 3.0752 3.0752 3.3283 3.3283 3.3642 3.3642 3.4099 3.4099 3.9090 3.9090 4.0538 4.0538 4.0689 4.0689 4.4907 4.4907 4.5490 4.5490 4.6574 4.6574 4.7475 4.7475 5.2548 5.2548 5.2674 5.2674 5.7161 5.7161 5.7475 5.7475 12.8511 12.8511 12.9935 12.9935 13.3250 13.3250 13.3576 13.3576 13.5070 13.5070 15.0703 15.0703 15.1626 15.1626 15.4351 15.4351 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 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 0.1650-0.0000 ( 18737 PWs) bands (ev): -66.3927 -66.3927 -37.0421 -37.0421 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0650 -33.0650 -18.8034 -18.8034 -14.2653 -14.2653 -14.1158 -14.1158 -11.8078 -11.8078 -11.5700 -11.5700 -11.5272 -11.5272 -11.5211 -11.5211 -11.4810 -11.4810 -11.4739 -11.4739 -5.4678 -5.4678 -3.5946 -3.5946 -3.5096 -3.5096 -1.6817 -1.6817 -1.1512 -1.1512 0.5537 0.5537 0.7005 0.7005 0.7615 0.7615 0.8479 0.8479 1.3700 1.3700 1.4608 1.4608 2.6733 2.6733 2.8509 2.8509 2.8907 2.8907 3.7106 3.7106 3.7496 3.7496 3.8430 3.8430 3.8837 3.8837 4.2191 4.2191 4.5065 4.5065 4.5624 4.5624 4.8035 4.8035 5.0324 5.0324 5.3833 5.3833 5.4115 5.4115 5.5584 5.5584 5.6212 5.6212 12.0515 12.0515 12.9360 12.9360 13.1777 13.1777 13.4052 13.4052 14.4513 14.4513 14.9279 14.9279 14.9878 14.9878 15.0824 15.0824 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 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 0.1650 0.1751 ( 18738 PWs) bands (ev): -66.3927 -66.3927 -37.0421 -37.0421 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0650 -33.0650 -18.8031 -18.8031 -14.2564 -14.2564 -14.1307 -14.1307 -11.7641 -11.7641 -11.5977 -11.5977 -11.5399 -11.5399 -11.5202 -11.5202 -11.4809 -11.4809 -11.4704 -11.4704 -5.4698 -5.4698 -3.5988 -3.5988 -3.5112 -3.5112 -1.6462 -1.6462 -1.2370 -1.2370 0.5297 0.5297 0.5719 0.5719 0.8034 0.8034 0.9999 0.9999 1.3707 1.3707 1.4808 1.4808 2.8305 2.8305 2.9725 2.9725 3.0388 3.0388 3.5014 3.5014 3.5970 3.5970 3.9364 3.9364 3.9691 3.9691 4.1824 4.1824 4.3605 4.3605 4.5164 4.5164 4.7694 4.7694 4.9841 4.9841 5.2978 5.2978 5.3539 5.3539 5.5680 5.5680 5.6980 5.6980 12.3440 12.3440 13.0494 13.0494 13.2291 13.2291 13.4313 13.4313 14.1182 14.1182 14.8859 14.8859 14.9790 14.9790 15.1464 15.1464 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 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 0.1650-0.3501 ( 18726 PWs) bands (ev): -66.3927 -66.3927 -37.0421 -37.0421 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0650 -33.0650 -18.8029 -18.8029 -14.2490 -14.2490 -14.1436 -14.1436 -11.6890 -11.6890 -11.6688 -11.6688 -11.5312 -11.5312 -11.5178 -11.5178 -11.4862 -11.4862 -11.4726 -11.4726 -5.4719 -5.4719 -3.6030 -3.6030 -3.5137 -3.5137 -1.5853 -1.5853 -1.3453 -1.3453 0.4495 0.4495 0.5397 0.5397 0.9384 0.9384 1.0372 1.0372 1.3540 1.3540 1.4915 1.4915 3.1127 3.1127 3.1840 3.1840 3.2412 3.2412 3.3160 3.3160 3.3584 3.3584 3.8443 3.8443 4.0252 4.0252 4.0784 4.0784 4.2902 4.2902 4.4677 4.4677 4.7545 4.7545 4.9251 4.9251 5.2478 5.2478 5.2682 5.2682 5.6460 5.6460 5.6995 5.6995 13.0268 13.0268 13.0849 13.0849 13.1683 13.1683 13.3669 13.3669 13.6033 13.6033 14.9036 14.9036 15.0232 15.0232 15.2768 15.2768 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 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 0.3299-0.0000 ( 18685 PWs) bands (ev): -66.3927 -66.3927 -37.0421 -37.0421 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0651 -33.0651 -18.7890 -18.7890 -14.2391 -14.2391 -14.1047 -14.1047 -11.8063 -11.8063 -11.6331 -11.6331 -11.5863 -11.5863 -11.5549 -11.5549 -11.5032 -11.5032 -11.4680 -11.4680 -5.4524 -5.4524 -3.5784 -3.5784 -3.5011 -3.5011 -1.4612 -1.4612 -1.1122 -1.1122 0.3874 0.3874 0.8249 0.8249 0.9028 0.9028 1.1023 1.1023 1.3333 1.3333 1.5732 1.5732 2.7658 2.7658 2.9955 2.9955 3.0619 3.0619 3.5056 3.5056 3.6428 3.6428 3.7031 3.7031 3.8604 3.8604 3.9448 3.9448 4.3102 4.3102 4.5224 4.5224 4.8936 4.8936 5.0759 5.0759 5.2162 5.2162 5.3718 5.3718 5.5230 5.5230 5.5787 5.5787 12.4672 12.4672 12.7936 12.7936 13.1210 13.1210 13.7883 13.7883 14.0989 14.0989 14.8012 14.8012 14.8567 14.8567 15.2051 15.2051 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 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 0.3299 0.1751 ( 18702 PWs) bands (ev): -66.3927 -66.3927 -37.0421 -37.0421 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0651 -33.0651 -18.7887 -18.7887 -14.2148 -14.2148 -14.1343 -14.1343 -11.7671 -11.7671 -11.6654 -11.6654 -11.6018 -11.6018 -11.5558 -11.5558 -11.4867 -11.4867 -11.4678 -11.4678 -5.4534 -5.4534 -3.5819 -3.5819 -3.4993 -3.4993 -1.4568 -1.4568 -1.1448 -1.1448 0.4732 0.4732 0.7768 0.7768 0.7896 0.7896 1.1646 1.1646 1.4122 1.4122 1.5341 1.5341 2.7818 2.7818 3.0623 3.0623 3.1238 3.1238 3.4792 3.4792 3.6044 3.6044 3.6815 3.6815 3.8589 3.8589 3.9988 3.9988 4.2667 4.2667 4.4127 4.4127 4.9125 4.9125 5.1010 5.1010 5.2558 5.2558 5.3532 5.3532 5.4137 5.4137 5.6336 5.6336 12.5674 12.5674 12.8488 12.8488 13.2290 13.2290 13.7797 13.7797 14.1669 14.1669 14.6915 14.6915 14.8069 14.8070 14.9878 14.9878 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 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 0.3299-0.3501 ( 18736 PWs) bands (ev): -66.3927 -66.3927 -37.0421 -37.0421 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0651 -33.0651 -18.7885 -18.7885 -14.2018 -14.2018 -14.1501 -14.1501 -11.7856 -11.7856 -11.6560 -11.6560 -11.5872 -11.5872 -11.5456 -11.5456 -11.4997 -11.4997 -11.4654 -11.4654 -5.4550 -5.4550 -3.5854 -3.5854 -3.5010 -3.5010 -1.4210 -1.4210 -1.2087 -1.2087 0.4672 0.4672 0.7673 0.7673 0.8713 0.8713 1.1424 1.1424 1.3984 1.3984 1.5261 1.5261 2.9157 2.9157 3.1018 3.1018 3.2290 3.2290 3.3905 3.3905 3.4301 3.4301 3.6024 3.6024 3.9477 3.9477 4.0807 4.0807 4.2457 4.2457 4.3221 4.3221 4.9465 4.9465 5.0592 5.0592 5.2704 5.2704 5.2833 5.2833 5.4913 5.4913 5.5976 5.5976 12.7368 12.7368 12.9649 12.9649 13.4316 13.4316 13.6394 13.6394 13.8408 13.8408 14.6806 14.6806 14.7723 14.7723 14.9595 14.9595 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4949-0.0000 ( 18708 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7772 -18.7772 -14.2119 -14.2119 -14.1023 -14.1023 -11.7846 -11.7846 -11.6761 -11.6761 -11.6497 -11.6497 -11.5731 -11.5731 -11.5369 -11.5369 -11.4680 -11.4680 -5.4397 -5.4397 -3.5784 -3.5784 -3.4744 -3.4744 -1.2281 -1.2281 -1.1002 -1.1002 0.2661 0.2661 0.9356 0.9356 1.0674 1.0674 1.2030 1.2030 1.3854 1.3854 1.5843 1.5843 2.9267 2.9267 2.9731 2.9731 3.0720 3.0720 3.2353 3.2353 3.5977 3.5977 3.7021 3.7021 3.8204 3.8204 3.9681 3.9681 4.2038 4.2038 4.3915 4.3915 4.8687 4.8687 5.1242 5.1242 5.1362 5.1362 5.3044 5.3044 5.5456 5.5456 5.5768 5.5768 12.1323 12.1323 12.9739 12.9739 13.5269 13.5269 13.9882 13.9882 14.1888 14.1888 14.7246 14.7246 14.7675 14.7675 15.1104 15.1104 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 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 0.4949 0.1751 ( 18694 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7771 -18.7771 -14.1893 -14.1893 -14.1272 -14.1272 -11.8138 -11.8138 -11.6662 -11.6662 -11.6366 -11.6366 -11.5833 -11.5833 -11.5138 -11.5138 -11.4704 -11.4704 -5.4405 -5.4405 -3.5815 -3.5815 -3.4734 -3.4734 -1.2480 -1.2480 -1.0833 -1.0833 0.3607 0.3607 0.8496 0.8496 0.9858 0.9858 1.1877 1.1877 1.4911 1.4911 1.5731 1.5731 2.7959 2.7959 2.8832 2.8832 3.0902 3.0902 3.3229 3.3229 3.6531 3.6531 3.7472 3.7472 3.8817 3.8817 3.9871 3.9871 4.1224 4.1224 4.3281 4.3281 5.0002 5.0002 5.1565 5.1565 5.1727 5.1727 5.2952 5.2952 5.4818 5.4818 5.5505 5.5505 12.2509 12.2509 12.8867 12.8867 13.4156 13.4156 14.0942 14.0942 14.2833 14.2833 14.5252 14.5252 14.7420 14.7420 14.9623 14.9623 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 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 0.4949-0.3501 ( 18714 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7769 -18.7769 -14.1769 -14.1769 -14.1400 -14.1400 -11.8652 -11.8652 -11.6372 -11.6372 -11.6158 -11.6158 -11.5751 -11.5751 -11.5189 -11.5189 -11.4688 -11.4688 -5.4418 -5.4418 -3.5850 -3.5850 -3.4741 -3.4741 -1.2262 -1.2262 -1.1095 -1.1095 0.4608 0.4608 0.7709 0.7709 0.9567 0.9567 1.1654 1.1654 1.4982 1.4982 1.6145 1.6145 2.7293 2.7293 2.8344 2.8344 3.0134 3.0134 3.4240 3.4240 3.6283 3.6283 3.8239 3.8239 3.8906 3.8906 4.0288 4.0288 4.0825 4.0825 4.3031 4.3031 5.0736 5.0736 5.1514 5.1514 5.2906 5.2906 5.3341 5.3341 5.4022 5.4022 5.4710 5.4710 12.3818 12.3818 12.8452 12.8452 13.4004 13.4004 14.0756 14.0756 14.1230 14.1230 14.4416 14.4416 14.6314 14.6314 14.8292 14.8292 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 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 = 0.1429 0.2474-0.0000 ( 18727 PWs) bands (ev): -66.3927 -66.3927 -37.0421 -37.0421 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0650 -33.0650 -18.7930 -18.7930 -14.2464 -14.2464 -14.1077 -14.1077 -11.8086 -11.8086 -11.6193 -11.6193 -11.5761 -11.5761 -11.5273 -11.5273 -11.4923 -11.4923 -11.4808 -11.4808 -5.4565 -5.4565 -3.5777 -3.5777 -3.5094 -3.5094 -1.5257 -1.5257 -1.1214 -1.1214 0.4421 0.4421 0.7398 0.7398 0.8842 0.8842 1.0421 1.0421 1.3433 1.3433 1.5481 1.5481 2.7211 2.7211 2.9658 2.9658 3.0315 3.0315 3.6084 3.6084 3.6904 3.6904 3.7299 3.7299 3.8628 3.8628 3.9203 3.9203 4.4057 4.4057 4.5437 4.5437 4.8813 4.8813 5.0466 5.0466 5.3004 5.3004 5.3580 5.3580 5.5001 5.5001 5.6095 5.6095 12.5233 12.5233 12.6990 12.6990 13.0584 13.0584 13.6560 13.6560 14.1916 14.1916 14.8262 14.8262 14.9698 14.9698 15.2281 15.2281 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 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 = 0.1429 0.2474 0.1751 ( 18737 PWs) bands (ev): -66.3927 -66.3927 -37.0421 -37.0421 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0650 -33.0650 -18.7927 -18.7927 -14.2334 -14.2334 -14.1254 -14.1254 -11.7851 -11.7851 -11.6419 -11.6419 -11.5692 -11.5692 -11.5500 -11.5500 -11.4898 -11.4898 -11.4612 -11.4612 -5.4585 -5.4585 -3.5829 -3.5829 -3.5105 -3.5105 -1.5028 -1.5028 -1.1812 -1.1812 0.4347 0.4347 0.7914 0.7914 0.8633 0.8633 1.0828 1.0828 1.3244 1.3244 1.5262 1.5262 2.8035 2.8035 3.0895 3.0895 3.1690 3.1690 3.5008 3.5008 3.5375 3.5375 3.7759 3.7759 3.8646 3.8646 4.0080 4.0080 4.3238 4.3238 4.4179 4.4179 4.9105 4.9105 5.0017 5.0017 5.2274 5.2274 5.3830 5.3830 5.4605 5.4605 5.6401 5.6401 12.7562 12.7562 12.8053 12.8053 13.1468 13.1468 13.6906 13.6906 14.0000 14.0000 14.7597 14.7597 14.8999 14.8999 15.2079 15.2079 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 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 = 0.1429 0.2474-0.3501 ( 18694 PWs) bands (ev): -66.3927 -66.3927 -37.0421 -37.0421 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0650 -33.0650 -18.7925 -18.7925 -14.2141 -14.2141 -14.1494 -14.1494 -11.7526 -11.7526 -11.6687 -11.6687 -11.5697 -11.5697 -11.5465 -11.5465 -11.4901 -11.4901 -11.4635 -11.4635 -5.4594 -5.4594 -3.5848 -3.5848 -3.5101 -3.5101 -1.4719 -1.4719 -1.2452 -1.2452 0.4548 0.4548 0.7108 0.7108 0.9091 0.9091 1.1038 1.1038 1.3741 1.3741 1.5089 1.5089 2.9957 2.9957 3.1849 3.1849 3.2361 3.2361 3.2972 3.2972 3.4600 3.4600 3.6015 3.6015 3.9785 3.9785 4.0841 4.0841 4.2085 4.2085 4.4054 4.4054 4.8927 4.8927 5.0312 5.0312 5.2477 5.2477 5.2894 5.2894 5.5268 5.5268 5.6366 5.6366 12.8756 12.8756 13.0006 13.0006 13.3997 13.3997 13.4410 13.4410 13.7665 13.7665 14.7120 14.7120 14.8665 14.8665 15.0819 15.0819 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 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 = 0.1429 0.4124-0.0000 ( 18695 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7799 -18.7799 -14.2144 -14.2144 -14.1065 -14.1065 -11.7986 -11.7986 -11.6649 -11.6649 -11.6264 -11.6264 -11.5551 -11.5551 -11.5215 -11.5215 -11.4921 -11.4921 -5.4413 -5.4413 -3.5650 -3.5650 -3.4932 -3.4932 -1.2880 -1.2880 -1.0805 -1.0805 0.3041 0.3041 0.8329 0.8329 1.0202 1.0202 1.2116 1.2116 1.3634 1.3634 1.5959 1.5959 2.8433 2.8433 2.9934 2.9934 3.0708 3.0708 3.3172 3.3172 3.6284 3.6284 3.7453 3.7453 3.7864 3.7864 3.9443 3.9443 4.2457 4.2457 4.4480 4.4480 4.9013 4.9013 5.0835 5.0835 5.1567 5.1567 5.3481 5.3481 5.4790 5.4790 5.6179 5.6179 12.3216 12.3216 12.8320 12.8320 13.3565 13.3565 13.7705 13.7705 14.0773 14.0773 14.7692 14.7692 14.9066 14.9066 15.1277 15.1277 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 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 = 0.1429 0.4124 0.1751 ( 18722 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7797 -18.7797 -14.1927 -14.1927 -14.1308 -14.1308 -11.8057 -11.8057 -11.6750 -11.6750 -11.6182 -11.6182 -11.5919 -11.5919 -11.4897 -11.4897 -11.4723 -11.4723 -5.4434 -5.4434 -3.5709 -3.5709 -3.4942 -3.4942 -1.2948 -1.2948 -1.0883 -1.0883 0.3529 0.3529 0.8562 0.8562 0.9916 0.9916 1.2177 1.2177 1.3368 1.3368 1.5473 1.5473 2.8253 2.8253 3.0339 3.0339 3.1303 3.1303 3.4115 3.4115 3.6033 3.6033 3.7240 3.7240 3.8602 3.8602 3.9358 3.9358 4.1819 4.1819 4.3424 4.3424 4.9828 4.9828 5.0711 5.0711 5.1862 5.1862 5.3134 5.3134 5.4157 5.4157 5.5984 5.5984 12.4510 12.4510 12.8430 12.8430 13.4090 13.4090 13.9197 13.9197 14.0374 14.0374 14.6061 14.6061 14.8576 14.8576 15.0643 15.0643 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 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 = 0.1429 0.4124-0.3501 ( 18718 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7795 -18.7795 -14.1737 -14.1737 -14.1511 -14.1511 -11.8349 -11.8349 -11.6542 -11.6542 -11.6115 -11.6115 -11.5959 -11.5959 -11.4823 -11.4823 -11.4710 -11.4710 -5.4434 -5.4434 -3.5718 -3.5718 -3.4921 -3.4921 -1.2747 -1.2747 -1.1160 -1.1160 0.4235 0.4235 0.8384 0.8384 0.9259 0.9259 1.1236 1.1236 1.4492 1.4492 1.5691 1.5691 2.8221 2.8221 2.9559 2.9559 3.0435 3.0435 3.3456 3.3456 3.5578 3.5578 3.7393 3.7393 3.9280 3.9280 4.0405 4.0405 4.2284 4.2284 4.2671 4.2671 5.0722 5.0722 5.1120 5.1120 5.2737 5.2737 5.3273 5.3273 5.4053 5.4053 5.5381 5.5381 12.5331 12.5331 12.8188 12.8188 13.4254 13.4254 13.7140 13.7140 13.9756 13.9756 14.5035 14.5035 14.7402 14.7402 14.9089 14.9089 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 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 = 0.1429 0.5774-0.0000 ( 18724 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7740 -18.7740 -14.1942 -14.1942 -14.1121 -14.1121 -11.7878 -11.7878 -11.6787 -11.6787 -11.6480 -11.6480 -11.5708 -11.5708 -11.5540 -11.5540 -11.4877 -11.4877 -5.4341 -5.4341 -3.5628 -3.5628 -3.4798 -3.4798 -1.1252 -1.1252 -1.0980 -1.0980 0.2319 0.2319 0.9351 0.9351 1.0913 1.0913 1.1565 1.1565 1.4593 1.4593 1.5632 1.5632 2.9321 2.9321 2.9773 2.9773 3.0070 3.0070 3.1649 3.1649 3.6344 3.6344 3.7805 3.7805 3.8624 3.8624 3.9421 3.9421 4.2558 4.2558 4.2945 4.2945 4.8552 4.8552 5.1010 5.1010 5.1678 5.1678 5.2974 5.2974 5.4886 5.4886 5.6399 5.6399 12.1551 12.1551 12.7893 12.7893 13.5991 13.5991 13.8920 13.8920 14.1212 14.1212 14.7422 14.7422 14.8168 14.8168 15.0328 15.0329 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 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 = 0.1429 0.5774 0.1751 ( 18714 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7738 -18.7738 -14.1841 -14.1841 -14.1224 -14.1224 -11.8435 -11.8435 -11.6614 -11.6614 -11.6181 -11.6181 -11.6131 -11.6131 -11.5169 -11.5169 -11.4702 -11.4702 -5.4365 -5.4365 -3.5684 -3.5684 -3.4830 -3.4830 -1.1379 -1.1379 -1.0876 -1.0876 0.2743 0.2743 0.9102 0.9102 1.1121 1.1121 1.2109 1.2109 1.3691 1.3691 1.5229 1.5229 2.8438 2.8438 2.9770 2.9770 3.0967 3.0967 3.2413 3.2413 3.6755 3.6755 3.7674 3.7674 3.8613 3.8613 3.9734 3.9734 4.1951 4.1951 4.2580 4.2580 4.9354 4.9354 5.1199 5.1199 5.1947 5.1947 5.2880 5.2880 5.4166 5.4166 5.5819 5.5819 12.2887 12.2887 12.8029 12.8029 13.4955 13.4955 14.0098 14.0098 14.1072 14.1072 14.6279 14.6279 14.7395 14.7395 14.8878 14.8878 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 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 = 0.1429 0.5774-0.3501 ( 18696 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7737 -18.7737 -14.1680 -14.1680 -14.1387 -14.1387 -11.8721 -11.8721 -11.6519 -11.6519 -11.6413 -11.6413 -11.5871 -11.5871 -11.5042 -11.5042 -11.4648 -11.4648 -5.4362 -5.4362 -3.5684 -3.5684 -3.4804 -3.4804 -1.1433 -1.1433 -1.0721 -1.0721 0.3811 0.3811 0.8059 0.8059 1.0029 1.0029 1.1310 1.1310 1.5055 1.5055 1.6072 1.6072 2.7069 2.7069 2.8180 2.8180 2.9604 2.9604 3.3379 3.3379 3.6450 3.6450 3.8714 3.8714 3.9724 3.9724 4.0478 4.0478 4.0614 4.0614 4.2818 4.2818 5.1198 5.1198 5.1757 5.1757 5.2793 5.2793 5.3530 5.3530 5.4179 5.4179 5.4326 5.4326 12.3596 12.3596 12.7413 12.7413 13.3641 13.3641 13.8056 13.8056 14.0265 14.0265 14.4250 14.4250 14.6958 14.6958 14.8598 14.8598 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 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 = 0.2857 0.4949-0.0000 ( 18689 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7726 -18.7726 -14.1754 -14.1754 -14.1276 -14.1276 -11.8001 -11.8001 -11.6627 -11.6627 -11.6334 -11.6334 -11.5866 -11.5866 -11.5410 -11.5410 -11.5206 -11.5206 -5.4304 -5.4304 -3.5364 -3.5364 -3.5004 -3.5004 -1.1068 -1.1068 -1.0460 -1.0460 0.2119 0.2119 0.9474 0.9474 1.0149 1.0149 1.1442 1.1442 1.4947 1.4947 1.5643 1.5643 2.8666 2.8666 2.9920 2.9920 3.0027 3.0027 3.1326 3.1326 3.6857 3.6857 3.8137 3.8137 3.8739 3.8739 4.0389 4.0389 4.1730 4.1730 4.2998 4.2998 4.8641 4.8641 5.0940 5.0940 5.1434 5.1434 5.3476 5.3476 5.4333 5.4333 5.6766 5.6766 12.3026 12.3026 12.5507 12.5507 13.6540 13.6540 13.7438 13.7438 13.9156 13.9156 14.7249 14.7249 14.9055 14.9055 14.9865 14.9865 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 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 = 0.2857 0.4949 0.1751 ( 18725 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7724 -18.7724 -14.1682 -14.1682 -14.1342 -14.1342 -11.8445 -11.8445 -11.6666 -11.6666 -11.6354 -11.6354 -11.6111 -11.6111 -11.5028 -11.5028 -11.4804 -11.4804 -5.4334 -5.4334 -3.5424 -3.5424 -3.5054 -3.5054 -1.1115 -1.1115 -1.0445 -1.0445 0.2196 0.2196 0.9667 0.9667 1.1394 1.1394 1.2231 1.2231 1.2971 1.2971 1.4603 1.4603 2.8839 2.8839 3.0146 3.0146 3.1291 3.1291 3.1715 3.1715 3.6446 3.6446 3.8039 3.8039 3.8728 3.8728 4.0808 4.0808 4.1408 4.1408 4.2386 4.2386 4.9021 4.9021 5.1190 5.1190 5.1824 5.1824 5.3115 5.3115 5.3739 5.3739 5.6103 5.6103 12.4181 12.4181 12.6189 12.6189 13.6017 13.6017 13.7537 13.7537 13.9601 13.9601 14.6084 14.6084 14.8280 14.8280 14.8407 14.8407 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 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 = 0.2857 0.4949-0.3501 ( 18704 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7723 -18.7723 -14.1532 -14.1532 -14.1487 -14.1487 -11.8637 -11.8637 -11.6762 -11.6762 -11.6598 -11.6598 -11.5900 -11.5900 -11.4850 -11.4850 -11.4652 -11.4652 -5.4324 -5.4324 -3.5406 -3.5406 -3.5021 -3.5021 -1.1049 -1.1049 -1.0329 -1.0329 0.2991 0.2991 0.8830 0.8830 1.0087 1.0087 1.0857 1.0857 1.4872 1.4872 1.5721 1.5721 2.7373 2.7373 2.8391 2.8391 2.9399 2.9399 3.2805 3.2805 3.5801 3.5801 3.9136 3.9136 3.9751 3.9751 4.0682 4.0682 4.1883 4.1883 4.2197 4.2197 5.1581 5.1581 5.1733 5.1733 5.2655 5.2655 5.3682 5.3682 5.3979 5.3979 5.4590 5.4590 12.4425 12.4425 12.6060 12.6060 13.3729 13.3729 13.5221 13.5221 13.9222 13.9222 14.5231 14.5231 14.6727 14.6727 14.7106 14.7106 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 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 = 0.0000-0.1650 0.1751 ( 18738 PWs) bands (ev): -66.3927 -66.3927 -37.0421 -37.0421 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0650 -33.0650 -18.8031 -18.8031 -14.2595 -14.2595 -14.1270 -14.1270 -11.7729 -11.7729 -11.5975 -11.5975 -11.5261 -11.5261 -11.5115 -11.5115 -11.4926 -11.4926 -11.4729 -11.4729 -5.4699 -5.4699 -3.5988 -3.5988 -3.5120 -3.5120 -1.6418 -1.6418 -1.2414 -1.2414 0.4584 0.4584 0.6361 0.6361 0.8891 0.8891 0.9341 0.9341 1.3568 1.3568 1.4788 1.4788 2.8857 2.8857 2.9553 2.9553 3.0202 3.0202 3.4672 3.4672 3.5944 3.5944 3.9152 3.9152 4.0016 4.0016 4.1978 4.1978 4.3704 4.3704 4.4925 4.4925 4.7976 4.7976 4.9615 4.9615 5.2732 5.2732 5.3669 5.3669 5.6236 5.6236 5.6568 5.6568 12.3665 12.3665 13.0263 13.0263 13.2166 13.2166 13.4527 13.4527 14.0479 14.0479 14.8958 14.8958 15.0190 15.0190 15.1708 15.1708 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 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 = 0.0000-0.3299 0.1751 ( 18702 PWs) bands (ev): -66.3927 -66.3927 -37.0421 -37.0421 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0651 -33.0651 -18.7887 -18.7887 -14.2329 -14.2329 -14.1138 -14.1138 -11.8176 -11.8176 -11.6352 -11.6352 -11.5642 -11.5642 -11.5384 -11.5384 -11.5227 -11.5227 -11.4684 -11.4684 -5.4540 -5.4540 -3.5818 -3.5818 -3.5027 -3.5027 -1.4292 -1.4292 -1.1735 -1.1735 0.3869 0.3869 0.8497 0.8497 0.9455 0.9455 1.0885 1.0885 1.3223 1.3223 1.5567 1.5567 2.8678 2.8678 3.0423 3.0423 3.1531 3.1531 3.4280 3.4280 3.4928 3.4928 3.6039 3.6039 3.8925 3.8925 4.1244 4.1244 4.2841 4.2841 4.3996 4.3996 4.9600 4.9600 5.0111 5.0111 5.2037 5.2037 5.4050 5.4050 5.5172 5.5172 5.5586 5.5586 12.6019 12.6019 13.0191 13.0191 13.1023 13.1023 13.7303 13.7303 13.8641 13.8641 14.7739 14.7739 14.9025 14.9025 15.1797 15.1797 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 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 = 0.0000-0.4949 0.1751 ( 18694 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7771 -18.7771 -14.2061 -14.2061 -14.1086 -14.1086 -11.8488 -11.8488 -11.6413 -11.6413 -11.6073 -11.6073 -11.5809 -11.5809 -11.5370 -11.5370 -11.4700 -11.4700 -5.4409 -5.4409 -3.5817 -3.5817 -3.4753 -3.4753 -1.1900 -1.1900 -1.1429 -1.1429 0.3282 0.3282 0.9362 0.9362 1.0131 1.0131 1.1373 1.1373 1.4274 1.4274 1.6164 1.6164 2.7991 2.7991 2.9252 2.9252 3.0520 3.0520 3.3502 3.3502 3.5968 3.5968 3.6674 3.6674 3.8776 3.8776 4.0018 4.0018 4.2397 4.2397 4.3130 4.3130 4.9778 4.9778 5.1137 5.1137 5.1749 5.1749 5.3795 5.3795 5.4549 5.4549 5.5371 5.5371 12.2684 12.2684 12.9049 12.9049 13.5044 13.5044 13.8804 13.8804 14.1569 14.1569 14.6332 14.6332 14.7451 14.7451 14.9506 14.9506 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 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 =-0.1429-0.2474 0.1751 ( 18737 PWs) bands (ev): -66.3927 -66.3927 -37.0421 -37.0421 -37.0419 -37.0419 -33.3563 -33.3563 -33.0720 -33.0720 -33.0650 -33.0650 -18.7927 -18.7927 -14.2334 -14.2334 -14.1254 -14.1254 -11.7863 -11.7863 -11.6323 -11.6323 -11.5752 -11.5752 -11.5306 -11.5306 -11.4990 -11.4990 -11.4748 -11.4748 -5.4573 -5.4573 -3.5796 -3.5796 -3.5089 -3.5089 -1.5036 -1.5036 -1.1784 -1.1784 0.4554 0.4554 0.7417 0.7417 0.8148 0.8148 1.1044 1.1044 1.4044 1.4044 1.5241 1.5241 2.8447 2.8447 3.0198 3.0198 3.0831 3.0831 3.4590 3.4590 3.5568 3.5568 3.6571 3.6571 3.9267 3.9267 4.0650 4.0650 4.3321 4.3321 4.4758 4.4758 4.8817 4.8817 5.0635 5.0635 5.2666 5.2666 5.4015 5.4015 5.4594 5.4594 5.6408 5.6408 12.6300 12.6300 12.8517 12.8517 13.0982 13.0982 13.6332 13.6332 14.0179 14.0179 14.8434 14.8434 14.9011 14.9011 14.9978 14.9978 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 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 =-0.1429 0.4124-0.0000 ( 18695 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7799 -18.7799 -14.2144 -14.2144 -14.1065 -14.1065 -11.8003 -11.8003 -11.6565 -11.6565 -11.6278 -11.6278 -11.5600 -11.5600 -11.5309 -11.5309 -11.4829 -11.4829 -5.4413 -5.4413 -3.5654 -3.5654 -3.4927 -3.4927 -1.2890 -1.2890 -1.0792 -1.0792 0.2936 0.2936 0.8964 0.8964 0.9611 0.9611 1.2126 1.2126 1.3783 1.3783 1.5840 1.5840 2.8413 2.8413 3.0379 3.0379 3.0930 3.0930 3.2224 3.2224 3.6038 3.6038 3.7287 3.7287 3.8523 3.8523 3.9876 3.9876 4.2115 4.2115 4.4480 4.4480 4.9031 4.9031 5.0805 5.0805 5.1812 5.1812 5.3026 5.3026 5.4935 5.4935 5.6236 5.6236 12.2900 12.2900 12.8905 12.8905 13.3349 13.3349 13.8519 13.8519 14.0045 14.0045 14.6925 14.6925 14.7733 14.7733 15.3040 15.3040 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 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 =-0.1429-0.4124 0.1751 ( 18722 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7797 -18.7797 -14.2067 -14.2067 -14.1156 -14.1156 -11.8304 -11.8304 -11.6356 -11.6356 -11.6127 -11.6127 -11.5814 -11.5814 -11.5102 -11.5102 -11.4851 -11.4851 -5.4413 -5.4413 -3.5658 -3.5658 -3.4912 -3.4912 -1.2664 -1.2664 -1.1101 -1.1101 0.3583 0.3583 0.8600 0.8600 0.9394 0.9394 1.1033 1.1033 1.4946 1.4946 1.6045 1.6045 2.8299 2.8299 2.9078 2.9078 2.9821 2.9821 3.3222 3.3222 3.5476 3.5476 3.7041 3.7041 3.8848 3.8848 4.0665 4.0665 4.2717 4.2717 4.3647 4.3647 5.0161 5.0161 5.1057 5.1057 5.2017 5.2017 5.4168 5.4168 5.4659 5.4659 5.5587 5.5587 12.3975 12.3975 12.8055 12.8055 13.3608 13.3608 13.6045 13.6045 14.0080 14.0080 14.6380 14.6380 14.8106 14.8106 14.9861 14.9861 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 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 =-0.1429 0.4124-0.1751 ( 18722 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7797 -18.7797 -14.2067 -14.2067 -14.1155 -14.1155 -11.8352 -11.8352 -11.6544 -11.6544 -11.5992 -11.5992 -11.5830 -11.5830 -11.5194 -11.5194 -11.4627 -11.4627 -5.4437 -5.4437 -3.5705 -3.5705 -3.4964 -3.4964 -1.2707 -1.2707 -1.1124 -1.1124 0.3161 0.3161 0.9468 0.9468 1.0220 1.0220 1.1997 1.1997 1.2508 1.2508 1.5732 1.5732 2.8701 2.8701 3.0248 3.0248 3.1627 3.1627 3.3170 3.3170 3.5707 3.5707 3.6690 3.6690 3.8331 3.8331 4.1032 4.1032 4.1679 4.1679 4.3472 4.3472 4.9568 4.9568 5.0463 5.0463 5.1907 5.1907 5.3656 5.3656 5.3980 5.3980 5.5880 5.5880 12.4450 12.4450 12.8928 12.8928 13.5607 13.5607 13.6622 13.6622 13.9747 13.9747 14.5741 14.5741 14.9066 14.9066 15.0898 15.0898 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 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 =-0.4286 0.0825-0.1751 ( 18722 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7797 -18.7797 -14.1927 -14.1927 -14.1309 -14.1309 -11.7993 -11.7993 -11.6688 -11.6688 -11.6315 -11.6315 -11.5475 -11.5475 -11.5369 -11.5369 -11.4704 -11.4704 -5.4410 -5.4410 -3.5656 -3.5656 -3.4897 -3.4897 -1.2946 -1.2946 -1.0797 -1.0797 0.3832 0.3832 0.7977 0.7977 0.9132 0.9132 1.1497 1.1497 1.5316 1.5316 1.5815 1.5815 2.7550 2.7550 2.9634 2.9634 3.0493 3.0493 3.2083 3.2083 3.5933 3.5933 3.7910 3.7910 3.8679 3.8679 4.0589 4.0589 4.2163 4.2163 4.3731 4.3731 5.0069 5.0069 5.1298 5.1298 5.2613 5.2613 5.3053 5.3053 5.4840 5.4840 5.5823 5.5823 12.3570 12.3570 12.8137 12.8137 13.2909 13.2909 13.8192 13.8192 13.9920 13.9920 14.5569 14.5569 14.7743 14.7743 15.0110 15.0110 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 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 =-0.1429 0.4124 0.3501 ( 18718 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7795 -18.7795 -14.1737 -14.1737 -14.1511 -14.1511 -11.8339 -11.8339 -11.6633 -11.6633 -11.6222 -11.6222 -11.5608 -11.5608 -11.5123 -11.5123 -11.4574 -11.4574 -5.4434 -5.4434 -3.5707 -3.5707 -3.4933 -3.4933 -1.2787 -1.2787 -1.1102 -1.1102 0.4141 0.4141 0.8440 0.8440 0.9192 0.9192 1.1349 1.1349 1.4341 1.4341 1.5892 1.5892 2.7961 2.7961 2.9784 2.9784 3.0793 3.0793 3.2760 3.2760 3.5389 3.5389 3.7953 3.7953 3.9079 3.9079 4.0816 4.0816 4.1600 4.1600 4.3170 4.3170 5.0478 5.0478 5.1156 5.1156 5.2861 5.2861 5.3280 5.3280 5.4134 5.4134 5.5282 5.5282 12.5226 12.5226 12.8391 12.8391 13.3798 13.3798 13.7560 13.7560 13.9512 13.9512 14.5866 14.5866 14.6965 14.6965 14.8454 14.8454 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 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 =-0.1429-0.5774 0.1751 ( 18714 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7738 -18.7738 -14.1841 -14.1841 -14.1224 -14.1224 -11.8333 -11.8333 -11.6566 -11.6566 -11.6367 -11.6367 -11.5827 -11.5827 -11.5379 -11.5379 -11.4779 -11.4779 -5.4338 -5.4338 -3.5627 -3.5627 -3.4773 -3.4773 -1.1348 -1.1348 -1.0783 -1.0783 0.3176 0.3176 0.8990 0.8990 0.9590 0.9590 1.0829 1.0829 1.5786 1.5786 1.6398 1.6398 2.7396 2.7396 2.7854 2.7854 2.9428 2.9428 3.2800 3.2800 3.6168 3.6168 3.8585 3.8585 3.9445 3.9445 3.9837 3.9837 4.2104 4.2104 4.2892 4.2892 5.0473 5.0473 5.1492 5.1492 5.1881 5.1881 5.3686 5.3686 5.5021 5.5021 5.5442 5.5442 12.2305 12.2305 12.7105 12.7105 13.4315 13.4315 13.7578 13.7578 14.0295 14.0295 14.5235 14.5235 14.7595 14.7595 14.9970 14.9970 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 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 =-0.2857-0.4949 0.1751 ( 18725 PWs) bands (ev): -66.3927 -66.3927 -37.0420 -37.0420 -37.0419 -37.0419 -33.3564 -33.3564 -33.0720 -33.0720 -33.0651 -33.0651 -18.7724 -18.7724 -14.1682 -14.1682 -14.1343 -14.1343 -11.8291 -11.8291 -11.6547 -11.6547 -11.6388 -11.6388 -11.6139 -11.6139 -11.5161 -11.5161 -11.4910 -11.4910 -5.4294 -5.4294 -3.5346 -3.5346 -3.4970 -3.4970 -1.1002 -1.1002 -1.0346 -1.0346 0.2873 0.2873 0.8830 0.8830 0.9420 0.9420 1.0379 1.0379 1.6225 1.6225 1.6485 1.6485 2.7172 2.7172 2.7893 2.7893 2.8371 2.8371 3.2460 3.2460 3.6341 3.6341 3.8935 3.8935 3.9604 3.9604 4.0655 4.0655 4.2065 4.2065 4.2800 4.2800 5.0880 5.0880 5.1479 5.1479 5.1814 5.1814 5.4025 5.4025 5.4815 5.4815 5.5773 5.5773 12.3210 12.3210 12.5266 12.5266 13.4232 13.4232 13.5646 13.5646 13.8544 13.8544 14.5610 14.5610 14.7446 14.7446 14.8319 14.8319 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 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 10.3446 ev ! total energy = -508.10902285 Ry Harris-Foulkes estimate = -508.10902285 Ry estimated scf accuracy < 5.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -216.68306148 Ry hartree contribution = 150.51036316 Ry xc contribution = -115.41388101 Ry ewald contribution = -326.52244352 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file BaLi2MgxPO4x2.save init_run : 8.17s CPU 8.42s WALL ( 1 calls) electrons : 410.36s CPU 423.75s WALL ( 1 calls) Called by init_run: wfcinit : 7.50s CPU 7.63s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 356.98s CPU 367.61s WALL ( 17 calls) sum_band : 50.82s CPU 52.31s WALL ( 17 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.14s CPU 0.14s WALL ( 18 calls) newd : 2.34s CPU 3.65s WALL ( 18 calls) mix_rho : 0.15s CPU 0.16s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.56s CPU 1.70s WALL ( 1225 calls) cegterg : 337.52s CPU 347.80s WALL ( 595 calls) Called by sum_band: sum_band:bec : 3.10s CPU 3.10s WALL ( 595 calls) addusdens : 1.58s CPU 2.75s WALL ( 17 calls) Called by *egterg: h_psi : 233.52s CPU 234.87s WALL ( 2489 calls) s_psi : 16.20s CPU 16.24s WALL ( 2489 calls) g_psi : 0.68s CPU 0.67s WALL ( 1859 calls) cdiaghg : 43.78s CPU 44.47s WALL ( 2454 calls) cegterg:over : 17.81s CPU 17.85s WALL ( 1859 calls) cegterg:upda : 16.40s CPU 16.41s WALL ( 1859 calls) cegterg:last : 5.48s CPU 5.46s WALL ( 595 calls) cdiaghg:chol : 2.66s CPU 2.71s WALL ( 2454 calls) cdiaghg:inve : 2.05s CPU 1.99s WALL ( 2454 calls) cdiaghg:para : 3.27s CPU 3.53s WALL ( 4908 calls) Called by h_psi: h_psi:vloc : 197.18s CPU 198.50s WALL ( 2489 calls) h_psi:vnl : 34.82s CPU 34.91s WALL ( 2489 calls) add_vuspsi : 17.06s CPU 17.10s WALL ( 2489 calls) General routines calbec : 24.14s CPU 24.20s WALL ( 3084 calls) fft : 0.22s CPU 0.22s WALL ( 338 calls) fftw : 220.23s CPU 221.62s WALL ( 767080 calls) Parallel routines fft_scatter : 58.79s CPU 60.07s WALL ( 767418 calls) PWSCF : 7m10.26s CPU 7m29.66s WALL This run was terminated on: 14:11:11 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=