Program PWSCF v.5.4.0 starts on 22Mar2017 at 6: 3:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 9 2697 2697 383 Max 36 36 10 2710 2710 398 Sum 2561 2561 709 194657 194657 28167 bravais-lattice index = 14 lattice parameter (alat) = 8.8420 a.u. unit-cell volume = 1377.5420 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 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)= 8.842028 celldm(2)= 1.000000 celldm(3)= 1.992733 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.992733 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.501823 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) Li 3.00 6.94100 Li( 1.00) 8 Sym. Ops. (no inversion) found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9963667 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9963667 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9963667 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9963667 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_4v (4mm) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2s_v 2s_d -C2 -2s_v -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2C4 3 4 90 deg rotation - cart. axis [0,0,-1] -2C4 -3 -4 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 7 -7 -8 8 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1672744), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1672744), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1672744), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1672744), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1672744), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1672744), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1672744), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1672744), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1672744), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1672744), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 194657 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.58 Mb ( 708, 146) NL pseudopotentials 1.79 Mb ( 354, 332) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2708) G-vector shells 0.01 Mb ( 1327) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.31 Mb ( 708, 584) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 1.48 Mb ( 332, 2, 146) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 121.98864, renormalised to 122.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 26.9 secs total energy = -858.55898970 Ry Harris-Foulkes estimate = -860.41743666 Ry estimated scf accuracy < 2.63237982 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 3.0 total cpu time spent up to now is 49.9 secs total energy = -853.74754867 Ry Harris-Foulkes estimate = -863.25350964 Ry estimated scf accuracy < 40.98543226 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 3.0 total cpu time spent up to now is 71.1 secs total energy = -859.41792717 Ry Harris-Foulkes estimate = -860.30561507 Ry estimated scf accuracy < 4.87483967 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 2.0 total cpu time spent up to now is 87.6 secs total energy = -859.24192189 Ry Harris-Foulkes estimate = -861.64684387 Ry estimated scf accuracy < 44.50636382 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 2.0 total cpu time spent up to now is 103.7 secs total energy = -859.93083788 Ry Harris-Foulkes estimate = -859.98820915 Ry estimated scf accuracy < 0.48994695 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 118.9 secs total energy = -859.89842379 Ry Harris-Foulkes estimate = -859.94586188 Ry estimated scf accuracy < 0.23939242 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 134.8 secs total energy = -859.91327850 Ry Harris-Foulkes estimate = -859.91769607 Ry estimated scf accuracy < 0.02480732 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 3.0 total cpu time spent up to now is 151.5 secs total energy = -859.91495388 Ry Harris-Foulkes estimate = -859.91559308 Ry estimated scf accuracy < 0.00328037 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 4.2 total cpu time spent up to now is 169.7 secs total energy = -859.91498169 Ry Harris-Foulkes estimate = -859.91543306 Ry estimated scf accuracy < 0.00176681 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 2.0 total cpu time spent up to now is 186.0 secs total energy = -859.91505728 Ry Harris-Foulkes estimate = -859.91516860 Ry estimated scf accuracy < 0.00039512 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 202.8 secs total energy = -859.91511856 Ry Harris-Foulkes estimate = -859.91512753 Ry estimated scf accuracy < 0.00006317 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 218.9 secs total energy = -859.91512326 Ry Harris-Foulkes estimate = -859.91512345 Ry estimated scf accuracy < 0.00000272 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 3.1 total cpu time spent up to now is 237.7 secs total energy = -859.91512374 Ry Harris-Foulkes estimate = -859.91512377 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-11, avg # of iterations = 2.9 total cpu time spent up to now is 259.1 secs total energy = -859.91512374 Ry Harris-Foulkes estimate = -859.91512379 Ry estimated scf accuracy < 0.00000064 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-11, avg # of iterations = 1.6 total cpu time spent up to now is 274.7 secs total energy = -859.91512376 Ry Harris-Foulkes estimate = -859.91512376 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 1.0 total cpu time spent up to now is 289.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24321 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.6328 -19.6328 -19.4497 -19.4497 -19.2472 -19.2472 -19.0296 -19.0296 -18.9917 -18.9917 -18.9908 -18.9908 -18.8963 -18.8963 -18.8910 -18.8910 -18.8904 -18.8904 -18.8766 -18.8766 -18.8671 -18.8671 -18.8669 -18.8669 -3.0360 -3.0360 -2.8067 -2.8067 -2.2503 -2.2503 -2.2161 -2.2161 -1.8689 -1.8689 -1.7141 -1.7141 -1.7070 -1.7070 -1.6466 -1.6466 -1.6233 -1.6233 -1.4350 -1.4350 -1.4281 -1.4281 -1.3791 -1.3791 -1.3406 -1.3406 -1.2031 -1.2031 -1.0357 -1.0357 -0.9834 -0.9834 -0.9712 -0.9712 -0.9294 -0.9294 -0.9052 -0.9052 -0.7981 -0.7981 -0.6884 -0.6884 -0.6208 -0.6208 -0.6071 -0.6071 -0.5491 -0.5491 -0.2856 -0.2856 -0.2802 -0.2802 0.1249 0.1249 0.1323 0.1323 0.2511 0.2511 0.3451 0.3451 0.4191 0.4191 0.4467 0.4467 0.6485 0.6485 0.6597 0.6597 0.6948 0.6948 1.0104 1.0104 3.6502 3.6502 3.7635 3.7635 3.8110 3.8110 3.8359 3.8359 3.8433 3.8433 3.9311 3.9311 3.9313 3.9313 3.9595 3.9595 4.0717 4.0717 4.0724 4.0724 4.2571 4.2571 4.3307 4.3307 4.6941 4.6941 4.8402 4.8402 4.9861 4.9861 5.0025 5.0025 5.6166 5.6166 5.6252 5.6252 5.7251 5.7251 5.8538 5.8538 8.4092 8.4092 10.3313 10.3313 11.4666 11.4666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0599 0.0599 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1673 ( 24301 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.6006 -19.6006 -19.5168 -19.5168 -19.1738 -19.1738 -19.0738 -19.0738 -18.9915 -18.9915 -18.9910 -18.9910 -18.8913 -18.8913 -18.8907 -18.8907 -18.8876 -18.8876 -18.8791 -18.8791 -18.8671 -18.8671 -18.8670 -18.8670 -2.9876 -2.9876 -2.8751 -2.8751 -2.2431 -2.2431 -2.2274 -2.2274 -1.8171 -1.8171 -1.7148 -1.7148 -1.7117 -1.7117 -1.6155 -1.6155 -1.5554 -1.5554 -1.5279 -1.5279 -1.3705 -1.3705 -1.3583 -1.3583 -1.3565 -1.3565 -1.3438 -1.3438 -1.1296 -1.1296 -1.1219 -1.1219 -0.9624 -0.9624 -0.8776 -0.8776 -0.8572 -0.8572 -0.8091 -0.8091 -0.6716 -0.6716 -0.6601 -0.6601 -0.4348 -0.4348 -0.3190 -0.3190 -0.2014 -0.2014 -0.1985 -0.1985 0.0379 0.0379 0.0780 0.0780 0.1333 0.1333 0.1380 0.1380 0.4532 0.4532 0.4758 0.4758 0.6176 0.6176 0.6440 0.6440 0.8140 0.8140 0.9621 0.9621 3.6905 3.6905 3.7744 3.7744 3.7840 3.7840 3.8196 3.8196 3.8657 3.8657 3.9059 3.9059 3.9276 3.9276 3.9403 3.9403 4.0791 4.0791 4.0800 4.0800 4.2802 4.2802 4.3162 4.3162 4.7315 4.7315 4.8043 4.8043 4.9957 4.9957 5.0040 5.0040 5.6031 5.6031 5.6076 5.6076 5.7641 5.7641 5.8289 5.8289 8.7232 8.7232 9.5513 9.5513 12.4160 12.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0115 0.0115 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 24307 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.5963 -19.5962 -19.4222 -19.4220 -19.2317 -19.2315 -19.0416 -19.0402 -19.0241 -19.0240 -18.9950 -18.9939 -18.9317 -18.9306 -18.9236 -18.9232 -18.8968 -18.8959 -18.8871 -18.8870 -18.8528 -18.8528 -18.8366 -18.8366 -2.9341 -2.9340 -2.7286 -2.7283 -2.2071 -2.2068 -2.1598 -2.1594 -1.9070 -1.9028 -1.8317 -1.8261 -1.7579 -1.7556 -1.6435 -1.6381 -1.5854 -1.5832 -1.5677 -1.5614 -1.4732 -1.4693 -1.4656 -1.4624 -1.3983 -1.3896 -1.2252 -1.2214 -1.1353 -1.1315 -1.0155 -1.0033 -0.9503 -0.9432 -0.9212 -0.9208 -0.8914 -0.8899 -0.7593 -0.7418 -0.7109 -0.6888 -0.5347 -0.5295 -0.5221 -0.5139 -0.3877 -0.3798 -0.2810 -0.2798 -0.2273 -0.2264 0.1504 0.1524 0.1911 0.1924 0.2295 0.2299 0.3276 0.3291 0.3707 0.3727 0.3986 0.3995 0.4867 0.4883 0.6350 0.6359 0.6778 0.6784 0.9525 0.9529 3.6407 3.6447 3.7818 3.7881 3.8062 3.8149 3.8317 3.8464 3.8647 3.8677 3.9109 3.9213 3.9335 3.9375 3.9969 4.0063 4.0417 4.0486 4.1158 4.1193 4.2225 4.2298 4.3241 4.3284 4.6607 4.6630 4.8541 4.8658 4.9705 4.9824 5.0342 5.0410 5.5632 5.5710 5.6313 5.6351 5.8321 5.8331 5.8446 5.8465 8.7160 8.7163 10.5106 10.5128 11.6183 11.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9994 0.4480 0.3211 0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1673 ( 24316 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.5656 -19.5656 -19.4860 -19.4859 -19.1628 -19.1628 -19.0735 -19.0728 -19.0198 -19.0198 -19.0079 -19.0072 -18.9294 -18.9288 -18.9254 -18.9250 -18.8927 -18.8923 -18.8885 -18.8883 -18.8472 -18.8472 -18.8394 -18.8394 -2.8905 -2.8903 -2.7897 -2.7894 -2.1982 -2.1980 -2.1763 -2.1762 -1.9364 -1.9347 -1.8238 -1.8207 -1.7155 -1.7124 -1.6921 -1.6881 -1.6093 -1.6057 -1.5377 -1.5371 -1.4126 -1.4108 -1.3812 -1.3742 -1.3505 -1.3484 -1.3132 -1.3118 -1.1669 -1.1668 -1.1188 -1.1168 -0.9827 -0.9794 -0.8928 -0.8889 -0.8152 -0.8144 -0.7497 -0.7378 -0.6246 -0.6183 -0.5917 -0.5859 -0.5721 -0.5718 -0.2336 -0.2300 -0.1714 -0.1705 -0.1632 -0.1617 -0.0437 -0.0418 0.1534 0.1548 0.1975 0.1980 0.2066 0.2083 0.3754 0.3764 0.4140 0.4149 0.5186 0.5197 0.5953 0.5964 0.7982 0.7986 0.9143 0.9147 3.6803 3.6847 3.7617 3.7659 3.8019 3.8027 3.8386 3.8390 3.8494 3.8636 3.8902 3.9033 3.9520 3.9531 3.9836 3.9915 4.0648 4.0684 4.1073 4.1087 4.2507 4.2561 4.3069 4.3110 4.7079 4.7086 4.8032 4.8077 5.0013 5.0050 5.0302 5.0342 5.5680 5.5746 5.6008 5.6053 5.8328 5.8339 5.8446 5.8461 9.0129 9.0133 9.7894 9.7900 12.4954 12.4983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0927 0.0640 0.0016 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 24346 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.4969 -19.4967 -19.3576 -19.3569 -19.2002 -19.1987 -19.1071 -19.1062 -19.0918 -19.0898 -19.0245 -19.0219 -18.9711 -18.9706 -18.9492 -18.9488 -18.9029 -18.9025 -18.8930 -18.8930 -18.8366 -18.8365 -18.8234 -18.8233 -2.6746 -2.6745 -2.5231 -2.5225 -2.0906 -2.0898 -2.0609 -2.0596 -2.0212 -2.0201 -1.9109 -1.9056 -1.9015 -1.8988 -1.7863 -1.7831 -1.7320 -1.7316 -1.6995 -1.6900 -1.5550 -1.5457 -1.5254 -1.5184 -1.2859 -1.2810 -1.2586 -1.2573 -1.2410 -1.2320 -1.1973 -1.1947 -1.0682 -1.0677 -0.8565 -0.8517 -0.7769 -0.7719 -0.6401 -0.6322 -0.6066 -0.5997 -0.3975 -0.3943 -0.3673 -0.3583 -0.2843 -0.2818 -0.2460 -0.2349 -0.1366 -0.1263 0.0279 0.0337 0.0706 0.0801 0.0927 0.0932 0.2816 0.2863 0.3268 0.3309 0.4290 0.4296 0.4685 0.4685 0.5863 0.5870 0.6779 0.6789 0.8030 0.8032 3.6474 3.6558 3.7774 3.7809 3.7990 3.8022 3.8323 3.8521 3.8894 3.9045 3.9132 3.9392 3.9697 3.9747 3.9944 4.0371 4.0569 4.0697 4.1577 4.1613 4.1897 4.2019 4.2935 4.2970 4.6669 4.6678 4.8384 4.8556 4.9571 4.9763 5.0420 5.0474 5.6090 5.6153 5.7058 5.7116 5.7920 5.8002 5.9094 5.9119 9.5140 9.5146 10.9687 10.9745 11.7625 11.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9864 0.9004 0.7861 0.0044 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1673 ( 24332 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.4716 -19.4715 -19.4071 -19.4069 -19.1574 -19.1572 -19.1116 -19.1103 -19.0868 -19.0866 -19.0419 -19.0405 -18.9660 -18.9660 -18.9540 -18.9537 -18.9017 -18.9014 -18.8965 -18.8964 -18.8318 -18.8317 -18.8254 -18.8254 -2.6449 -2.6447 -2.5719 -2.5715 -2.1489 -2.1481 -2.1018 -2.1017 -2.0451 -2.0431 -1.9890 -1.9866 -1.7817 -1.7810 -1.7755 -1.7743 -1.7112 -1.7093 -1.6460 -1.6444 -1.4874 -1.4850 -1.4396 -1.4326 -1.3650 -1.3637 -1.2562 -1.2558 -1.1747 -1.1705 -1.1371 -1.1367 -1.0065 -1.0026 -0.8594 -0.8591 -0.7950 -0.7920 -0.7497 -0.7489 -0.6292 -0.6278 -0.4843 -0.4823 -0.4440 -0.4405 -0.3570 -0.3493 -0.1776 -0.1770 -0.1613 -0.1578 0.0249 0.0259 0.0765 0.0772 0.2018 0.2023 0.3166 0.3185 0.3495 0.3510 0.3638 0.3644 0.4834 0.4840 0.5635 0.5643 0.7320 0.7327 0.7886 0.7889 3.6794 3.6875 3.7487 3.7545 3.7895 3.7938 3.8229 3.8324 3.8869 3.8950 3.9116 3.9243 3.9817 3.9906 4.0052 4.0240 4.0940 4.0972 4.1707 4.1707 4.1953 4.2052 4.2753 4.2785 4.7117 4.7119 4.7999 4.8073 4.9789 4.9867 5.0245 5.0273 5.6238 5.6294 5.6721 5.6767 5.8195 5.8249 5.8777 5.8810 9.7734 9.7741 10.4262 10.4278 12.0806 12.0850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9733 0.9732 0.8564 0.7425 0.0165 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 24364 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.3738 -19.3738 -19.3731 -19.3731 -19.1745 -19.1745 -19.1724 -19.1724 -19.0920 -19.0920 -19.0902 -19.0902 -18.9649 -18.9649 -18.9646 -18.9646 -18.8999 -18.8999 -18.8998 -18.8998 -18.8256 -18.8256 -18.8255 -18.8255 -2.3948 -2.3948 -2.3937 -2.3937 -2.1862 -2.1862 -2.1834 -2.1834 -1.9157 -1.9157 -1.9126 -1.9126 -1.8743 -1.8743 -1.8729 -1.8729 -1.7931 -1.7931 -1.7883 -1.7883 -1.6306 -1.6306 -1.6214 -1.6214 -1.3206 -1.3206 -1.3163 -1.3163 -1.2187 -1.2187 -1.2182 -1.2182 -0.7838 -0.7838 -0.7802 -0.7802 -0.7039 -0.7039 -0.7010 -0.7010 -0.6359 -0.6359 -0.6233 -0.6233 -0.2501 -0.2501 -0.2304 -0.2304 -0.1883 -0.1883 -0.1867 -0.1867 -0.1053 -0.1053 -0.0944 -0.0944 0.2694 0.2694 0.2735 0.2735 0.4240 0.4240 0.4255 0.4255 0.5267 0.5267 0.5271 0.5271 0.6717 0.6717 0.6728 0.6728 3.7166 3.7166 3.7243 3.7243 3.7956 3.7956 3.7981 3.7981 3.9069 3.9069 3.9414 3.9414 4.0123 4.0123 4.0284 4.0284 4.1048 4.1048 4.1115 4.1115 4.2456 4.2456 4.2473 4.2473 4.7491 4.7491 4.7537 4.7537 4.9983 4.9983 5.0063 5.0063 5.7101 5.7101 5.7149 5.7149 5.8442 5.8442 5.8456 5.8456 10.5317 10.5317 10.5317 10.5317 12.1175 12.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9996 0.9996 0.1288 0.1288 0.1156 0.1156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1673 ( 24330 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.3696 -19.3694 -19.3692 -19.3690 -19.1945 -19.1943 -19.1937 -19.1935 -19.0674 -19.0668 -19.0659 -19.0652 -18.9723 -18.9722 -18.9721 -18.9720 -18.9020 -18.9020 -18.9016 -18.9015 -18.8249 -18.8248 -18.8242 -18.8241 -2.4042 -2.4037 -2.4031 -2.4026 -2.2662 -2.2656 -2.2636 -2.2627 -1.9175 -1.9171 -1.9168 -1.9147 -1.8386 -1.8373 -1.8365 -1.8350 -1.7334 -1.7332 -1.7279 -1.7248 -1.5603 -1.5594 -1.5545 -1.5506 -1.3514 -1.3509 -1.3494 -1.3488 -1.1456 -1.1417 -1.1336 -1.1324 -0.8425 -0.8419 -0.8357 -0.8348 -0.7203 -0.7198 -0.7169 -0.7165 -0.6721 -0.6688 -0.6643 -0.6585 -0.3702 -0.3612 -0.3575 -0.3550 -0.1840 -0.1828 -0.1818 -0.1802 -0.0749 -0.0705 -0.0694 -0.0692 0.3300 0.3324 0.3347 0.3363 0.3965 0.3987 0.4046 0.4074 0.5585 0.5592 0.5619 0.5627 0.6692 0.6695 0.6739 0.6747 3.7226 3.7292 3.7313 3.7316 3.7695 3.7766 3.7792 3.7830 3.9097 3.9146 3.9177 3.9344 4.0170 4.0260 4.0261 4.0286 4.1375 4.1397 4.1429 4.1477 4.2233 4.2238 4.2356 4.2373 4.7682 4.7690 4.7708 4.7726 4.9683 4.9726 4.9803 4.9857 5.7362 5.7397 5.7406 5.7431 5.8053 5.8078 5.8089 5.8107 10.6931 10.6932 10.6938 10.6941 11.7040 11.7048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9972 0.9965 0.9950 0.4322 0.4238 0.2360 0.2139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667-0.0000 ( 24310 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.5619 -19.5619 -19.3975 -19.3972 -19.2168 -19.2165 -19.0646 -19.0636 -19.0248 -19.0247 -19.0014 -19.0014 -18.9536 -18.9519 -18.9406 -18.9402 -18.9018 -18.9018 -18.8805 -18.8802 -18.8764 -18.8764 -18.8241 -18.8241 -2.8651 -2.8651 -2.7127 -2.7120 -2.1753 -2.1744 -2.0829 -2.0822 -1.9568 -1.9540 -1.8866 -1.8830 -1.7924 -1.7923 -1.7520 -1.7465 -1.6922 -1.6850 -1.5496 -1.5469 -1.5367 -1.5343 -1.4924 -1.4922 -1.3969 -1.3951 -1.2208 -1.2163 -1.1386 -1.1288 -1.0259 -1.0173 -0.9391 -0.9372 -0.9271 -0.9180 -0.8353 -0.8313 -0.7087 -0.6902 -0.6785 -0.6604 -0.5274 -0.5264 -0.4184 -0.4144 -0.3261 -0.3203 -0.2429 -0.2415 -0.1488 -0.1452 0.1249 0.1373 0.1746 0.1766 0.2225 0.2323 0.2967 0.3075 0.3574 0.3669 0.3931 0.3963 0.4413 0.4419 0.5569 0.5573 0.6848 0.6850 0.8968 0.8975 3.6464 3.6488 3.7928 3.8032 3.8187 3.8225 3.8263 3.8422 3.8645 3.8707 3.9024 3.9084 3.9383 3.9499 4.0132 4.0192 4.0595 4.0692 4.1003 4.1191 4.1934 4.2021 4.3146 4.3209 4.6457 4.6471 4.8873 4.8897 4.9897 4.9920 5.0400 5.0410 5.5230 5.5325 5.6207 5.6215 5.8228 5.8264 5.8897 5.8920 9.0109 9.0113 10.6841 10.6872 11.7764 11.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9994 0.8732 0.7833 0.0009 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667 0.1673 ( 24337 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.5329 -19.5328 -19.4574 -19.4573 -19.1535 -19.1534 -19.0781 -19.0771 -19.0413 -19.0407 -19.0014 -19.0014 -18.9687 -18.9682 -18.9308 -18.9305 -18.9019 -18.9019 -18.8776 -18.8774 -18.8763 -18.8763 -18.8235 -18.8235 -2.8344 -2.8342 -2.7518 -2.7510 -2.1759 -2.1739 -2.1197 -2.1190 -2.0101 -2.0066 -1.8908 -1.8893 -1.7805 -1.7803 -1.7203 -1.7163 -1.6690 -1.6663 -1.5404 -1.5378 -1.5296 -1.5284 -1.4402 -1.4394 -1.2896 -1.2859 -1.2731 -1.2730 -1.1467 -1.1359 -1.0676 -1.0660 -1.0581 -1.0408 -0.8474 -0.8393 -0.7694 -0.7652 -0.7044 -0.7016 -0.6085 -0.6046 -0.5963 -0.5944 -0.4957 -0.4939 -0.2416 -0.2366 -0.2090 -0.2070 -0.0966 -0.0959 -0.0257 -0.0249 0.1786 0.1795 0.2489 0.2496 0.2610 0.2640 0.3366 0.3387 0.3850 0.3878 0.4517 0.4555 0.5282 0.5285 0.7794 0.7794 0.8685 0.8693 3.6858 3.6881 3.7698 3.7761 3.7895 3.7972 3.8200 3.8409 3.8664 3.8756 3.8992 3.9137 3.9387 3.9535 4.0231 4.0244 4.0583 4.0739 4.0958 4.1132 4.2279 4.2333 4.2931 4.3009 4.6908 4.6914 4.8371 4.8391 4.9962 4.9995 5.0469 5.0518 5.5204 5.5303 5.6059 5.6065 5.8212 5.8257 5.8835 5.8851 9.2895 9.2900 10.0198 10.0207 12.5917 12.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9996 0.3518 0.2673 0.0045 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333-0.0000 ( 24322 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.4690 -19.4688 -19.3406 -19.3399 -19.1871 -19.1858 -19.1189 -19.1178 -19.0761 -19.0745 -19.0239 -19.0215 -18.9842 -18.9837 -18.9589 -18.9586 -18.9098 -18.9092 -18.8974 -18.8972 -18.8629 -18.8628 -18.8281 -18.8280 -2.6984 -2.6975 -2.6110 -2.6092 -2.2325 -2.2312 -2.1258 -2.1234 -2.0462 -2.0453 -1.8856 -1.8781 -1.8536 -1.8471 -1.8263 -1.8199 -1.8010 -1.7976 -1.7062 -1.7044 -1.6201 -1.6155 -1.4433 -1.4373 -1.3069 -1.3026 -1.2582 -1.2459 -1.2029 -1.1966 -1.0921 -1.0867 -0.9307 -0.9164 -0.8035 -0.7937 -0.7337 -0.7307 -0.6419 -0.6332 -0.5945 -0.5860 -0.3741 -0.3687 -0.3196 -0.3112 -0.2891 -0.2878 -0.1703 -0.1513 -0.1077 -0.0938 -0.0316 -0.0171 0.0385 0.0477 0.1765 0.1882 0.2616 0.2635 0.3731 0.3777 0.4040 0.4101 0.4817 0.4855 0.5109 0.5126 0.6707 0.6723 0.7533 0.7542 3.6679 3.6745 3.7805 3.7879 3.8102 3.8270 3.8358 3.8531 3.8685 3.8889 3.9229 3.9304 3.9432 3.9670 4.0176 4.0362 4.0438 4.0651 4.1227 4.1343 4.1664 4.1729 4.2774 4.2828 4.6771 4.6807 4.8877 4.9028 4.9766 4.9865 5.0538 5.0597 5.5328 5.5425 5.6635 5.6670 5.7550 5.7596 5.9008 5.9019 9.7747 9.7753 11.1193 11.1249 11.9744 11.9875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9981 0.9803 0.9687 0.0141 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333 0.1673 ( 24315 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.4456 -19.4455 -19.3849 -19.3847 -19.1557 -19.1554 -19.1120 -19.1112 -19.0785 -19.0781 -19.0361 -19.0349 -18.9825 -18.9818 -18.9622 -18.9616 -18.9097 -18.9092 -18.8987 -18.8986 -18.8619 -18.8617 -18.8272 -18.8272 -2.7018 -2.7012 -2.6122 -2.6105 -2.2826 -2.2808 -2.1604 -2.1578 -2.0651 -2.0613 -1.8979 -1.8960 -1.8562 -1.8525 -1.8259 -1.8222 -1.7212 -1.7192 -1.6549 -1.6499 -1.5816 -1.5789 -1.4323 -1.4289 -1.2675 -1.2624 -1.2185 -1.2132 -1.1943 -1.1897 -1.0794 -1.0743 -0.9100 -0.9080 -0.8134 -0.8016 -0.7570 -0.7524 -0.7127 -0.7077 -0.5688 -0.5659 -0.4599 -0.4564 -0.4173 -0.4104 -0.3378 -0.3312 -0.1980 -0.1945 -0.0621 -0.0605 0.0215 0.0267 0.1518 0.1574 0.1876 0.1928 0.2918 0.2970 0.3666 0.3705 0.4007 0.4027 0.4431 0.4458 0.4738 0.4759 0.7003 0.7020 0.7519 0.7535 3.6973 3.7037 3.7546 3.7633 3.7867 3.7977 3.8342 3.8461 3.8723 3.8981 3.9215 3.9272 3.9480 3.9572 4.0242 4.0443 4.0721 4.0804 4.1381 4.1509 4.1771 4.1857 4.2552 4.2609 4.7165 4.7201 4.8602 4.8663 4.9799 4.9823 5.0451 5.0547 5.5331 5.5442 5.6436 5.6493 5.7873 5.7904 5.8650 5.8664 10.0144 10.0152 10.6282 10.6298 12.2698 12.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9936 0.9578 0.9238 0.0680 0.0459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 24308 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.3563 -19.3563 -19.3557 -19.3557 -19.1669 -19.1669 -19.1649 -19.1649 -19.0829 -19.0829 -19.0812 -19.0812 -18.9733 -18.9733 -18.9730 -18.9730 -18.9074 -18.9074 -18.9071 -18.9071 -18.8445 -18.8445 -18.8444 -18.8444 -2.5002 -2.5002 -2.4974 -2.4974 -2.3652 -2.3652 -2.3614 -2.3614 -1.9619 -1.9619 -1.9575 -1.9575 -1.8785 -1.8785 -1.8749 -1.8749 -1.7616 -1.7616 -1.7576 -1.7576 -1.5568 -1.5568 -1.5528 -1.5528 -1.2424 -1.2424 -1.2329 -1.2329 -1.1418 -1.1418 -1.1360 -1.1360 -0.7482 -0.7482 -0.7359 -0.7359 -0.6824 -0.6824 -0.6768 -0.6768 -0.5727 -0.5727 -0.5681 -0.5681 -0.2683 -0.2683 -0.2485 -0.2485 -0.1313 -0.1313 -0.1222 -0.1222 -0.0496 -0.0496 -0.0418 -0.0418 0.2201 0.2201 0.2255 0.2255 0.4588 0.4588 0.4659 0.4659 0.4951 0.4951 0.5009 0.5009 0.6329 0.6329 0.6349 0.6349 3.7317 3.7317 3.7431 3.7431 3.8034 3.8034 3.8117 3.8117 3.8968 3.8968 3.9343 3.9343 4.0004 4.0004 4.0160 4.0160 4.0744 4.0744 4.0863 4.0863 4.2213 4.2213 4.2231 4.2231 4.7820 4.7820 4.7905 4.7905 5.0188 5.0188 5.0327 5.0327 5.6389 5.6389 5.6448 5.6448 5.7947 5.7947 5.7979 5.7979 10.7449 10.7449 10.7458 10.7458 12.2577 12.2596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4688 0.4688 0.4359 0.4359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.1673 ( 24294 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.3556 -19.3554 -19.3490 -19.3488 -19.1942 -19.1941 -19.1700 -19.1698 -19.0762 -19.0752 -19.0514 -19.0498 -18.9837 -18.9836 -18.9725 -18.9724 -18.9123 -18.9122 -18.9073 -18.9067 -18.8447 -18.8440 -18.8433 -18.8428 -2.5482 -2.5459 -2.4842 -2.4815 -2.4356 -2.4355 -2.3100 -2.3082 -2.0401 -2.0361 -1.9456 -1.9439 -1.8842 -1.8830 -1.8672 -1.8597 -1.7193 -1.7148 -1.6900 -1.6832 -1.4907 -1.4899 -1.4563 -1.4552 -1.3204 -1.3158 -1.2516 -1.2493 -1.1292 -1.1213 -1.0519 -1.0444 -0.8513 -0.8468 -0.7903 -0.7802 -0.7300 -0.7232 -0.6872 -0.6844 -0.5808 -0.5680 -0.5113 -0.5071 -0.3817 -0.3697 -0.3067 -0.3014 -0.1731 -0.1730 -0.0828 -0.0781 -0.0753 -0.0746 0.0221 0.0261 0.2795 0.2809 0.2851 0.2885 0.4252 0.4326 0.4530 0.4629 0.4854 0.4893 0.4928 0.5025 0.6328 0.6382 0.6410 0.6459 3.7327 3.7355 3.7498 3.7505 3.7772 3.7907 3.7923 3.8061 3.8913 3.9013 3.9212 3.9330 3.9878 4.0010 4.0223 4.0244 4.1087 4.1146 4.1186 4.1293 4.2004 4.2042 4.2075 4.2076 4.7921 4.7975 4.8189 4.8229 4.9887 4.9950 4.9983 5.0164 5.6448 5.6473 5.6827 5.6839 5.7545 5.7584 5.7701 5.7802 10.8759 10.8768 10.8943 10.8952 11.8938 11.8975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9996 0.9994 0.9987 0.8043 0.7571 0.7088 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 24298 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.3964 -19.3961 -19.3053 -19.3047 -19.1645 -19.1640 -19.1281 -19.1277 -19.0594 -19.0578 -19.0314 -19.0298 -19.0216 -19.0215 -18.9751 -18.9748 -18.9237 -18.9237 -18.9054 -18.9050 -18.8948 -18.8948 -18.8549 -18.8547 -2.7574 -2.7569 -2.6325 -2.6312 -2.4987 -2.4981 -2.3514 -2.3487 -2.0109 -2.0076 -1.9602 -1.9602 -1.9450 -1.9441 -1.9007 -1.8999 -1.7940 -1.7910 -1.6896 -1.6894 -1.5579 -1.5573 -1.3271 -1.3223 -1.3059 -1.3027 -1.1820 -1.1809 -1.1187 -1.1086 -1.0790 -1.0770 -0.7374 -0.7233 -0.6937 -0.6936 -0.5971 -0.5921 -0.5738 -0.5732 -0.5083 -0.4942 -0.3274 -0.3194 -0.2904 -0.2857 -0.2611 -0.2444 -0.1790 -0.1654 -0.1363 -0.1131 0.0536 0.0608 0.0775 0.0803 0.2045 0.2072 0.2697 0.2730 0.3104 0.3117 0.3870 0.3883 0.4525 0.4533 0.5390 0.5408 0.6045 0.6068 0.6673 0.6690 3.7192 3.7274 3.8004 3.8085 3.8270 3.8285 3.8443 3.8532 3.8665 3.8865 3.8987 3.9248 3.9391 3.9515 3.9940 3.9986 4.0395 4.0428 4.0838 4.0871 4.1217 4.1228 4.2313 4.2349 4.7467 4.7542 4.9808 4.9849 4.9887 5.0043 5.0612 5.0617 5.4578 5.4613 5.6169 5.6181 5.6383 5.6415 5.8190 5.8220 10.4520 10.4524 11.4985 11.5032 12.5925 12.5933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9993 0.9992 0.2970 0.2454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333 0.1673 ( 24305 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.3794 -19.3791 -19.3316 -19.3314 -19.1667 -19.1660 -19.1054 -19.1051 -19.0695 -19.0694 -19.0277 -19.0276 -19.0216 -19.0215 -18.9774 -18.9773 -18.9239 -18.9239 -18.9071 -18.9066 -18.8947 -18.8947 -18.8540 -18.8539 -2.7704 -2.7702 -2.6319 -2.6314 -2.5178 -2.5175 -2.3356 -2.3334 -2.0570 -2.0543 -1.9772 -1.9743 -1.9142 -1.9102 -1.9039 -1.9037 -1.7317 -1.7316 -1.7086 -1.7066 -1.4810 -1.4792 -1.4230 -1.4227 -1.2816 -1.2726 -1.1787 -1.1688 -1.0802 -1.0800 -0.9972 -0.9948 -0.7724 -0.7661 -0.7010 -0.6982 -0.6413 -0.6399 -0.5964 -0.5894 -0.4947 -0.4905 -0.3902 -0.3901 -0.3181 -0.3166 -0.2990 -0.2943 -0.1756 -0.1642 -0.0335 -0.0270 0.0957 0.1039 0.1223 0.1236 0.1985 0.1997 0.2710 0.2756 0.3060 0.3082 0.3525 0.3566 0.4579 0.4598 0.4989 0.5010 0.5963 0.5978 0.6793 0.6800 3.7381 3.7489 3.7691 3.7742 3.8073 3.8179 3.8272 3.8633 3.8750 3.8910 3.9073 3.9217 3.9335 3.9587 4.0005 4.0087 4.0526 4.0603 4.0860 4.1104 4.1331 4.1499 4.2106 4.2111 4.7822 4.7905 4.9500 4.9571 4.9898 4.9933 5.0623 5.0718 5.4445 5.4485 5.6039 5.6048 5.6799 5.6849 5.7789 5.7837 10.6496 10.6504 11.1534 11.1549 12.7593 12.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.9983 0.9941 0.6604 0.6525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.0000 ( 24318 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.3180 -19.3180 -19.3175 -19.3175 -19.1447 -19.1447 -19.1431 -19.1431 -19.0606 -19.0606 -19.0594 -19.0594 -19.0005 -19.0005 -19.0003 -19.0003 -18.9242 -18.9242 -18.9238 -18.9238 -18.8843 -18.8843 -18.8841 -18.8841 -2.7046 -2.7046 -2.7037 -2.7037 -2.5349 -2.5349 -2.5336 -2.5336 -1.9949 -1.9949 -1.9945 -1.9945 -1.9742 -1.9742 -1.9722 -1.9722 -1.7470 -1.7470 -1.7462 -1.7462 -1.4401 -1.4401 -1.4332 -1.4332 -1.2051 -1.2051 -1.1936 -1.1936 -1.0332 -1.0332 -1.0289 -1.0289 -0.6654 -0.6654 -0.6485 -0.6485 -0.5131 -0.5131 -0.5097 -0.5097 -0.4233 -0.4233 -0.4135 -0.4135 -0.2627 -0.2627 -0.2419 -0.2419 -0.1369 -0.1369 -0.1268 -0.1268 0.0568 0.0568 0.0651 0.0651 0.2048 0.2048 0.2098 0.2098 0.3808 0.3808 0.3851 0.3851 0.5139 0.5139 0.5184 0.5184 0.5740 0.5740 0.5811 0.5811 3.7735 3.7735 3.7920 3.7920 3.8314 3.8314 3.8504 3.8504 3.8722 3.8722 3.9167 3.9167 3.9603 3.9603 3.9832 3.9832 4.0027 4.0027 4.0381 4.0381 4.1649 4.1649 4.1691 4.1691 4.8758 4.8758 4.8838 4.8838 5.0529 5.0529 5.0654 5.0654 5.5004 5.5004 5.5108 5.5108 5.6821 5.6821 5.6903 5.6903 11.3013 11.3013 11.3031 11.3031 12.5691 12.5713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9823 0.9823 0.9762 0.9762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.1673 ( 24298 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.3206 -19.3206 -19.3094 -19.3092 -19.1721 -19.1718 -19.1281 -19.1279 -19.0741 -19.0736 -19.0343 -19.0333 -19.0065 -19.0063 -18.9985 -18.9982 -18.9249 -18.9248 -18.9244 -18.9240 -18.8849 -18.8847 -18.8845 -18.8841 -2.7426 -2.7410 -2.7053 -2.7030 -2.5559 -2.5546 -2.4789 -2.4773 -2.0383 -2.0373 -2.0253 -2.0225 -1.9466 -1.9447 -1.9346 -1.9343 -1.7547 -1.7512 -1.7475 -1.7441 -1.4383 -1.4303 -1.4250 -1.4227 -1.2072 -1.2056 -1.1779 -1.1700 -1.0356 -1.0345 -0.9967 -0.9916 -0.6763 -0.6598 -0.6592 -0.6395 -0.5517 -0.5385 -0.5274 -0.5227 -0.4080 -0.4048 -0.3744 -0.3654 -0.3356 -0.3340 -0.2528 -0.2507 -0.1263 -0.1195 -0.0469 -0.0304 -0.0268 -0.0231 0.0605 0.0723 0.2195 0.2208 0.2260 0.2298 0.3488 0.3616 0.3677 0.3724 0.4985 0.5040 0.5284 0.5309 0.5640 0.5713 0.5836 0.5870 3.7648 3.7707 3.7815 3.7918 3.8222 3.8268 3.8331 3.8452 3.8695 3.8865 3.9175 3.9207 3.9442 3.9448 3.9808 3.9910 4.0279 4.0423 4.0658 4.0858 4.1390 4.1530 4.1574 4.1718 4.8872 4.8875 4.9135 4.9208 5.0080 5.0143 5.0606 5.0805 5.4744 5.4821 5.5578 5.5640 5.6488 5.6492 5.6670 5.6802 11.3774 11.3785 11.4098 11.4109 12.3717 12.3956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9973 0.9926 0.9898 0.9711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 24344 PWs) bands (ev): -39.9367 -39.9367 -39.9367 -39.9367 -19.2969 -19.2969 -19.2969 -19.2969 -19.1234 -19.1234 -19.1234 -19.1234 -19.0403 -19.0403 -19.0403 -19.0403 -19.0317 -19.0317 -19.0317 -19.0317 -18.9346 -18.9346 -18.9346 -18.9346 -18.9040 -18.9040 -18.9040 -18.9040 -2.7934 -2.7934 -2.7934 -2.7934 -2.5942 -2.5942 -2.5942 -2.5942 -2.0397 -2.0397 -2.0397 -2.0397 -1.9856 -1.9856 -1.9856 -1.9856 -1.7467 -1.7467 -1.7467 -1.7467 -1.3364 -1.3364 -1.3364 -1.3364 -1.2908 -1.2908 -1.2908 -1.2908 -0.9775 -0.9775 -0.9775 -0.9775 -0.5502 -0.5502 -0.5502 -0.5502 -0.4273 -0.4273 -0.4273 -0.4273 -0.3545 -0.3545 -0.3545 -0.3545 -0.2006 -0.2006 -0.2006 -0.2006 -0.1763 -0.1763 -0.1763 -0.1763 0.0553 0.0553 0.0553 0.0553 0.1896 0.1896 0.1896 0.1896 0.4199 0.4199 0.4199 0.4199 0.5074 0.5074 0.5074 0.5074 0.5332 0.5332 0.5332 0.5332 3.8206 3.8206 3.8206 3.8206 3.8612 3.8612 3.8612 3.8612 3.9008 3.9008 3.9008 3.9008 3.9129 3.9129 3.9129 3.9129 3.9976 3.9976 3.9976 3.9976 4.1347 4.1347 4.1347 4.1347 4.9779 4.9779 4.9779 4.9779 5.0251 5.0251 5.0251 5.0251 5.4515 5.4515 5.4515 5.4515 5.6175 5.6175 5.6175 5.6175 11.8454 11.8454 11.8454 11.8454 12.3877 12.3877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1673 ( 24300 PWs) bands (ev): -39.9366 -39.9366 -39.9366 -39.9366 -19.3009 -19.3009 -19.2887 -19.2887 -19.1496 -19.1496 -19.0970 -19.0970 -19.0629 -19.0629 -19.0319 -19.0319 -19.0315 -19.0315 -19.0220 -19.0220 -18.9351 -18.9351 -18.9345 -18.9345 -18.9040 -18.9040 -18.9038 -18.9038 -2.8211 -2.8211 -2.7949 -2.7949 -2.6034 -2.6034 -2.5509 -2.5509 -2.0282 -2.0282 -2.0149 -2.0149 -1.9907 -1.9907 -1.9905 -1.9905 -1.7819 -1.7819 -1.7807 -1.7807 -1.4233 -1.4233 -1.4227 -1.4227 -1.2073 -1.2073 -1.1888 -1.1888 -0.9349 -0.9349 -0.9339 -0.9339 -0.5343 -0.5343 -0.5129 -0.5129 -0.4968 -0.4968 -0.4731 -0.4731 -0.2830 -0.2830 -0.2769 -0.2769 -0.2014 -0.2014 -0.1930 -0.1930 -0.1825 -0.1825 -0.1519 -0.1519 -0.0297 -0.0297 -0.0268 -0.0268 0.1364 0.1364 0.2366 0.2366 0.3832 0.3832 0.3839 0.3839 0.4809 0.4809 0.5372 0.5372 0.5615 0.5615 0.5642 0.5642 3.7966 3.7966 3.8197 3.8197 3.8413 3.8413 3.8660 3.8660 3.8861 3.8861 3.9111 3.9111 3.9214 3.9214 3.9617 3.9617 3.9955 3.9955 3.9967 3.9967 4.1275 4.1275 4.1442 4.1442 4.9698 4.9698 4.9870 4.9870 4.9946 4.9946 5.0967 5.0967 5.3986 5.3986 5.4819 5.4819 5.6028 5.6028 5.6032 5.6032 11.8440 11.8440 11.8872 11.8872 12.5801 12.5813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.2196 ev ! total energy = -859.91512376 Ry Harris-Foulkes estimate = -859.91512376 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -330.64143899 Ry hartree contribution = 250.95090815 Ry xc contribution = -244.87092247 Ry ewald contribution = -535.35256518 Ry smearing contrib. (-TS) = -0.00110527 Ry convergence has been achieved in 16 iterations Writing output data file LiFe2F6.save init_run : 15.51s CPU 8.87s WALL ( 1 calls) electrons : 433.54s CPU 279.23s WALL ( 1 calls) Called by init_run: wfcinit : 14.06s CPU 8.01s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 334.87s CPU 227.99s WALL ( 16 calls) sum_band : 93.16s CPU 48.18s WALL ( 16 calls) v_of_rho : 0.29s CPU 0.15s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.28s CPU 0.14s WALL ( 17 calls) newd : 5.05s CPU 2.80s WALL ( 17 calls) mix_rho : 0.31s CPU 0.16s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.59s CPU 0.83s WALL ( 660 calls) cegterg : 319.34s CPU 219.90s WALL ( 320 calls) Called by sum_band: sum_band:bec : 7.17s CPU 3.60s WALL ( 320 calls) addusdens : 1.69s CPU 1.09s WALL ( 16 calls) Called by *egterg: h_psi : 235.37s CPU 146.87s WALL ( 1089 calls) s_psi : 17.50s CPU 12.96s WALL ( 1089 calls) g_psi : 0.30s CPU 0.26s WALL ( 749 calls) cdiaghg : 34.83s CPU 32.22s WALL ( 1069 calls) cegterg:over : 11.03s CPU 10.98s WALL ( 749 calls) cegterg:upda : 11.10s CPU 8.47s WALL ( 749 calls) cegterg:last : 3.84s CPU 3.84s WALL ( 320 calls) cdiaghg:chol : 1.58s CPU 1.49s WALL ( 1069 calls) cdiaghg:inve : 1.09s CPU 1.11s WALL ( 1069 calls) cdiaghg:para : 2.35s CPU 2.19s WALL ( 2138 calls) Called by h_psi: h_psi:vloc : 193.94s CPU 118.74s WALL ( 1089 calls) h_psi:vnl : 40.38s CPU 27.42s WALL ( 1089 calls) add_vuspsi : 19.73s CPU 13.42s WALL ( 1089 calls) General routines calbec : 34.54s CPU 21.04s WALL ( 1409 calls) fft : 0.85s CPU 0.48s WALL ( 319 calls) fftw : 250.57s CPU 146.99s WALL ( 525688 calls) Parallel routines fft_scatter : 140.03s CPU 87.74s WALL ( 526007 calls) PWSCF : 7m42.38s CPU 5m 4.07s WALL This run was terminated on: 6: 8:16 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=