Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:34:15 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 115 66 18 8183 3604 518 Max 116 67 19 8186 3629 525 Sum 4159 2403 657 294625 130151 18723 bravais-lattice index = 14 lattice parameter (alat) = 10.9409 a.u. unit-cell volume = 2991.0311 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.940947 celldm(2)= 1.344457 celldm(3)= 1.698672 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 1.344457 0.000000 ) a(3) = ( 0.000000 0.000000 1.698672 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.743795 -0.000000 ) b(3) = ( 0.000000 0.000000 0.588695 ) PseudoPot. # 1 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. # 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 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 O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6722283 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8493359 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6722283 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8493359 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) ( 0.6722283 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8493359 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6722283 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8493359 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1962317), wk = 0.0333333 k( 3) = ( 0.0000000 0.1859487 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1859487 0.1962317), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3718975 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3718975 0.1962317), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1962317), wk = 0.0666667 k( 9) = ( 0.2000000 0.1859487 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1859487 0.1962317), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3718975 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3718975 0.1962317), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1962317), wk = 0.0666667 k( 15) = ( 0.4000000 0.1859487 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1859487 0.1962317), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3718975 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3718975 0.1962317), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 294625 G-vectors FFT dimensions: ( 64, 90, 108) Smooth grid: 130151 G-vectors FFT dimensions: ( 48, 72, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.54 Mb ( 936, 178) NL pseudopotentials 3.54 Mb ( 468, 496) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 8186) G-vector shells 0.03 Mb ( 4102) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.17 Mb ( 936, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 2.69 Mb ( 496, 2, 178) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 147.99721, renormalised to 148.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 13.3 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 35.5 secs total energy = -789.14843378 Ry Harris-Foulkes estimate = -818.57885569 Ry estimated scf accuracy < 34.52435703 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 79.8 secs total energy = -799.80632918 Ry Harris-Foulkes estimate = -903.01592486 Ry estimated scf accuracy < 362.58516838 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 128.2 secs total energy = -822.32960414 Ry Harris-Foulkes estimate = -824.05574204 Ry estimated scf accuracy < 71.23036358 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 total cpu time spent up to now is 147.1 secs total energy = -820.17423652 Ry Harris-Foulkes estimate = -822.51260037 Ry estimated scf accuracy < 58.95082435 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 166.0 secs total energy = -815.73928155 Ry Harris-Foulkes estimate = -820.43719303 Ry estimated scf accuracy < 58.03938394 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 184.9 secs total energy = -816.12110985 Ry Harris-Foulkes estimate = -816.69863365 Ry estimated scf accuracy < 5.85532335 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 1.0 total cpu time spent up to now is 203.7 secs total energy = -816.35154400 Ry Harris-Foulkes estimate = -816.35422663 Ry estimated scf accuracy < 1.12868731 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-04, avg # of iterations = 8.4 total cpu time spent up to now is 236.2 secs total energy = -816.53152870 Ry Harris-Foulkes estimate = -816.60603270 Ry estimated scf accuracy < 2.41657905 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-04, avg # of iterations = 1.5 total cpu time spent up to now is 255.7 secs total energy = -816.61869372 Ry Harris-Foulkes estimate = -816.57177633 Ry estimated scf accuracy < 0.30653534 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 4.7 total cpu time spent up to now is 279.7 secs total energy = -816.01670496 Ry Harris-Foulkes estimate = -816.91506612 Ry estimated scf accuracy < 16.73427562 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 2.4 total cpu time spent up to now is 300.9 secs total energy = -816.69572302 Ry Harris-Foulkes estimate = -816.67206886 Ry estimated scf accuracy < 4.59022165 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 319.7 secs total energy = -816.71127277 Ry Harris-Foulkes estimate = -816.70260879 Ry estimated scf accuracy < 6.05667543 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 338.5 secs total energy = -816.59734447 Ry Harris-Foulkes estimate = -816.71371221 Ry estimated scf accuracy < 6.54601087 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 359.1 secs total energy = -816.55160863 Ry Harris-Foulkes estimate = -816.62451461 Ry estimated scf accuracy < 1.93250846 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 377.9 secs total energy = -816.58375733 Ry Harris-Foulkes estimate = -816.59327657 Ry estimated scf accuracy < 0.10636086 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-05, avg # of iterations = 1.0 total cpu time spent up to now is 396.8 secs total energy = -816.58701019 Ry Harris-Foulkes estimate = -816.58799208 Ry estimated scf accuracy < 0.01773050 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 2.6 total cpu time spent up to now is 417.4 secs total energy = -816.58607729 Ry Harris-Foulkes estimate = -816.58759520 Ry estimated scf accuracy < 0.01181106 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-06, avg # of iterations = 1.2 total cpu time spent up to now is 436.4 secs total energy = -816.58647108 Ry Harris-Foulkes estimate = -816.58781306 Ry estimated scf accuracy < 0.01291575 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 455.2 secs total energy = -816.58691226 Ry Harris-Foulkes estimate = -816.58736301 Ry estimated scf accuracy < 0.00237625 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.61E-06, avg # of iterations = 9.8 total cpu time spent up to now is 486.2 secs total energy = -816.58729405 Ry Harris-Foulkes estimate = -816.58735737 Ry estimated scf accuracy < 0.00051582 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 4.7 total cpu time spent up to now is 513.6 secs total energy = -816.58734824 Ry Harris-Foulkes estimate = -816.58742375 Ry estimated scf accuracy < 0.00054216 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 1.1 total cpu time spent up to now is 532.6 secs total energy = -816.58737797 Ry Harris-Foulkes estimate = -816.58740390 Ry estimated scf accuracy < 0.00010412 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-08, avg # of iterations = 2.3 total cpu time spent up to now is 553.8 secs total energy = -816.58738712 Ry Harris-Foulkes estimate = -816.58739446 Ry estimated scf accuracy < 0.00004072 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-08, avg # of iterations = 3.3 total cpu time spent up to now is 578.9 secs total energy = -816.58738889 Ry Harris-Foulkes estimate = -816.58739962 Ry estimated scf accuracy < 0.00023724 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-08, avg # of iterations = 1.0 total cpu time spent up to now is 597.9 secs total energy = -816.58739338 Ry Harris-Foulkes estimate = -816.58739516 Ry estimated scf accuracy < 0.00000961 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-09, avg # of iterations = 2.7 total cpu time spent up to now is 619.2 secs total energy = -816.58739414 Ry Harris-Foulkes estimate = -816.58739554 Ry estimated scf accuracy < 0.00000926 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 1.0 total cpu time spent up to now is 638.3 secs total energy = -816.58739487 Ry Harris-Foulkes estimate = -816.58739495 Ry estimated scf accuracy < 0.00000019 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 4.1 total cpu time spent up to now is 678.9 secs total energy = -816.58739514 Ry Harris-Foulkes estimate = -816.58739516 Ry estimated scf accuracy < 0.00000006 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-11, avg # of iterations = 1.1 total cpu time spent up to now is 698.0 secs total energy = -816.58739514 Ry Harris-Foulkes estimate = -816.58739514 Ry estimated scf accuracy < 0.00000003 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 3.0 total cpu time spent up to now is 721.8 secs total energy = -816.58739514 Ry Harris-Foulkes estimate = -816.58739515 Ry estimated scf accuracy < 0.00000002 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 1.0 total cpu time spent up to now is 740.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16243 PWs) bands (ev): -18.7456 -18.7456 -18.6835 -18.6835 -18.6318 -18.6318 -18.5830 -18.5830 -16.7927 -16.7927 -16.7373 -16.7373 -16.6683 -16.6683 -16.6659 -16.6659 -15.5229 -15.5229 -15.5144 -15.5144 -15.5098 -15.5098 -15.5095 -15.5095 -15.0802 -15.0802 -15.0637 -15.0637 -15.0630 -15.0630 -15.0459 -15.0459 -7.6238 -7.6238 -7.6051 -7.6051 -7.4738 -7.4738 -7.3532 -7.3532 -4.3826 -4.3826 -4.2017 -4.2017 -4.0612 -4.0612 -3.8935 -3.8935 -3.8003 -3.8003 -3.7924 -3.7924 -3.7128 -3.7128 -3.6942 -3.6942 -3.6331 -3.6331 -3.5610 -3.5610 -3.1516 -3.1516 -3.0154 -3.0154 -2.7345 -2.7345 -2.6383 -2.6383 -2.4284 -2.4284 -2.2426 -2.2426 -1.8234 -1.8234 -1.7473 -1.7473 -1.7309 -1.7309 -1.7116 -1.7116 -1.5766 -1.5766 -1.5683 -1.5683 -1.4058 -1.4058 -1.4024 -1.4024 -1.1522 -1.1522 -1.1172 -1.1172 -1.0084 -1.0084 -0.9005 -0.9005 -0.8857 -0.8857 -0.8494 -0.8494 -0.6051 -0.6051 -0.5276 -0.5276 -0.3794 -0.3794 -0.2438 -0.2438 -0.2246 -0.2246 -0.1235 -0.1235 -0.0867 -0.0867 0.0646 0.0646 0.0954 0.0954 0.1210 0.1210 0.3364 0.3364 0.3589 0.3589 0.3601 0.3601 0.4112 0.4112 0.4666 0.4666 0.4819 0.4819 0.5351 0.5351 0.5397 0.5397 0.5525 0.5525 0.5577 0.5577 0.5879 0.5879 0.6218 0.6218 0.6675 0.6675 0.7119 0.7119 0.7227 0.7227 0.7557 0.7557 0.7800 0.7800 0.8259 0.8259 0.8496 0.8496 0.9375 0.9375 1.1080 1.1080 1.1957 1.1957 1.2260 1.2260 1.2567 1.2567 1.3582 1.3582 1.4903 1.4903 1.5309 1.5309 1.5638 1.5638 3.9403 3.9403 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9984 0.9984 0.9570 0.9570 0.4594 0.4594 0.2788 0.2788 0.0329 0.0329 0.0057 0.0057 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1962 ( 16232 PWs) bands (ev): -18.7307 -18.7307 -18.6997 -18.6997 -18.6199 -18.6199 -18.5955 -18.5955 -16.7636 -16.7636 -16.7167 -16.7167 -16.7041 -16.7041 -16.6782 -16.6782 -15.5211 -15.5211 -15.5170 -15.5170 -15.5092 -15.5092 -15.5092 -15.5092 -15.0784 -15.0784 -15.0726 -15.0726 -15.0541 -15.0541 -15.0479 -15.0479 -7.5914 -7.5914 -7.5382 -7.5382 -7.5139 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1.3970 1.4581 1.4581 1.5412 1.5412 1.5574 1.5574 3.9592 3.9592 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 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9998 0.9998 0.9995 0.9995 0.9602 0.9602 0.2411 0.2411 0.2246 0.2246 0.0379 0.0379 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 0.0000 0.0000 k = 0.0000 0.1859-0.0000 ( 16302 PWs) bands (ev): -18.7389 -18.7389 -18.6974 -18.6974 -18.6198 -18.6198 -18.5877 -18.5877 -16.7854 -16.7854 -16.7466 -16.7466 -16.6668 -16.6668 -16.6655 -16.6655 -15.5212 -15.5212 -15.5135 -15.5135 -15.5124 -15.5124 -15.5095 -15.5095 -15.0788 -15.0788 -15.0671 -15.0671 -15.0601 -15.0601 -15.0481 -15.0481 -7.6099 -7.6099 -7.5982 -7.5982 -7.4583 -7.4583 -7.3716 -7.3716 -4.3663 -4.3663 -4.2373 -4.2373 -4.0220 -4.0220 -3.9067 -3.9067 -3.8339 -3.8339 -3.7757 -3.7757 -3.7721 -3.7721 -3.7127 -3.7127 -3.5978 -3.5978 -3.5483 -3.5483 -3.1023 -3.1023 -3.0165 -3.0165 -2.7199 -2.7199 -2.6484 -2.6484 -2.4104 -2.4104 -2.2828 -2.2828 -1.8695 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1859 0.1962 ( 16249 PWs) bands (ev): -18.7266 -18.7266 -18.7049 -18.7049 -18.6155 -18.6155 -18.5985 -18.5985 -16.7581 -16.7581 -16.7273 -16.7273 -16.6967 -16.6967 -16.6807 -16.6807 -15.5196 -15.5196 -15.5161 -15.5161 -15.5110 -15.5110 -15.5099 -15.5099 -15.0768 -15.0768 -15.0716 -15.0716 -15.0556 -15.0556 -15.0502 -15.0502 -7.5771 -7.5771 -7.5412 -7.5412 -7.4952 -7.4952 -7.4260 -7.4260 -4.3423 -4.3423 -4.2810 -4.2810 -3.9627 -3.9627 -3.8858 -3.8858 -3.8366 -3.8366 -3.8235 -3.8235 -3.7924 -3.7924 -3.7286 -3.7286 -3.5932 -3.5932 -3.5690 -3.5690 -3.0989 -3.0989 -3.0432 -3.0432 -2.6932 -2.6932 -2.6541 -2.6541 -2.3678 -2.3678 -2.3067 -2.3067 -1.8346 -1.8346 -1.7996 -1.7996 -1.6983 -1.6983 -1.6342 -1.6342 -1.6164 -1.6164 -1.5107 -1.5107 -1.4856 -1.4856 -1.4363 -1.4363 -1.0854 -1.0854 -1.0630 -1.0630 -0.9806 -0.9806 -0.9279 -0.9279 -0.8648 -0.8648 -0.8050 -0.8050 -0.6749 -0.6749 -0.5977 -0.5977 -0.5118 -0.5118 -0.3769 -0.3769 -0.2319 -0.2319 -0.1388 -0.1388 -0.0104 -0.0104 0.0613 0.0613 0.0738 0.0738 0.1150 0.1150 0.3130 0.3130 0.3319 0.3319 0.3846 0.3846 0.3954 0.3954 0.4204 0.4204 0.4515 0.4515 0.5038 0.5038 0.5394 0.5394 0.5680 0.5680 0.5981 0.5981 0.6022 0.6022 0.6197 0.6197 0.6743 0.6743 0.7154 0.7154 0.7325 0.7325 0.7442 0.7442 0.7945 0.7945 0.8238 0.8238 0.8999 0.8999 0.9323 0.9323 1.2624 1.2624 1.2684 1.2684 1.2820 1.2820 1.3910 1.3910 1.4955 1.4955 1.5089 1.5089 1.5151 1.5151 1.5855 1.5855 3.9628 3.9630 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9996 0.9987 0.9987 0.9313 0.9313 0.3972 0.3972 0.1580 0.1580 0.0735 0.0735 0.0020 0.0020 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3719 0.0000 ( 16256 PWs) bands (ev): -18.7207 -18.7207 -18.7207 -18.7207 -18.6011 -18.6011 -18.6011 -18.6011 -16.7668 -16.7668 -16.7668 -16.7668 -16.6653 -16.6653 -16.6653 -16.6653 -15.5169 -15.5169 -15.5169 -15.5169 -15.5114 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0.7270 0.7270 0.7270 0.7270 0.7646 0.7646 0.7646 0.7646 0.9680 0.9680 0.9680 0.9680 1.3852 1.3852 1.3852 1.3852 1.3921 1.3921 1.3921 1.3921 1.4927 1.4927 1.4927 1.4927 1.6646 1.6646 1.6646 1.6646 3.9770 3.9770 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 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.9993 0.9993 0.9993 0.9993 0.8653 0.8653 0.8653 0.8653 0.2196 0.2196 0.2196 0.2196 0.0174 0.0174 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3719 0.1962 ( 16292 PWs) bands (ev): -18.7163 -18.7163 -18.7163 -18.7163 -18.6064 -18.6064 -18.6064 -18.6064 -16.7440 -16.7440 -16.7440 -16.7440 -16.6874 -16.6874 -16.6874 -16.6874 -15.5163 -15.5163 -15.5163 -15.5163 -15.5120 -15.5120 -15.5120 -15.5120 -15.0730 -15.0730 -15.0730 -15.0730 -15.0548 -15.0548 -15.0548 -15.0548 -7.5528 -7.5528 -7.5528 -7.5528 -7.4576 -7.4576 -7.4576 -7.4576 -4.3211 -4.3211 -4.3211 -4.3211 -3.9020 -3.9020 -3.9020 -3.9020 -3.8485 -3.8485 -3.8485 -3.8485 -3.7678 -3.7678 -3.7678 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0.0023 0.0023 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 16250 PWs) bands (ev): -18.7328 -18.7328 -18.6729 -18.6729 -18.6405 -18.6405 -18.5915 -18.5915 -16.7778 -16.7778 -16.7322 -16.7322 -16.6589 -16.6589 -16.6570 -16.6570 -15.5622 -15.5622 -15.5496 -15.5496 -15.5357 -15.5357 -15.5306 -15.5306 -15.0607 -15.0607 -15.0595 -15.0595 -15.0516 -15.0516 -15.0253 -15.0253 -7.6186 -7.6186 -7.6047 -7.6047 -7.4566 -7.4566 -7.3582 -7.3582 -4.3230 -4.3230 -4.1647 -4.1647 -4.0587 -4.0587 -3.9255 -3.9255 -3.8701 -3.8701 -3.7758 -3.7758 -3.7173 -3.7173 -3.6931 -3.6931 -3.5204 -3.5204 -3.4253 -3.4253 -3.1674 -3.1674 -3.0806 -3.0806 -2.6533 -2.6533 -2.5515 -2.5515 -2.3775 -2.3775 -2.2417 -2.2417 -1.8368 -1.8368 -1.8084 -1.8084 -1.6901 -1.6901 -1.6156 -1.6156 -1.5621 -1.5621 -1.5377 -1.5377 -1.4756 -1.4756 -1.4405 -1.4405 -1.2110 -1.2110 -1.0851 -1.0851 -1.0710 -1.0710 -1.0111 -1.0111 -0.8259 -0.8259 -0.7966 -0.7966 -0.7112 -0.7112 -0.7078 -0.7078 -0.3230 -0.3230 -0.2095 -0.2095 -0.1032 -0.1032 -0.0979 -0.0979 -0.0637 -0.0637 -0.0209 -0.0209 0.0117 0.0117 0.1181 0.1181 0.2845 0.2845 0.2867 0.2867 0.3422 0.3422 0.3685 0.3685 0.4341 0.4341 0.4678 0.4678 0.4830 0.4830 0.5035 0.5035 0.5167 0.5167 0.5813 0.5813 0.6054 0.6054 0.6400 0.6400 0.6907 0.6907 0.7006 0.7006 0.7057 0.7057 0.7628 0.7628 0.7927 0.7927 0.8433 0.8433 0.9172 0.9172 0.9846 0.9846 1.0164 1.0164 1.0757 1.0757 1.2167 1.2167 1.2309 1.2309 1.2933 1.2933 1.3843 1.3843 1.5396 1.5396 1.6377 1.6377 3.9247 3.9249 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 0.9941 0.9941 0.8014 0.8014 0.6615 0.6615 0.5739 0.5739 0.0199 0.0199 0.0022 0.0022 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1962 ( 16258 PWs) bands (ev): -18.7184 -18.7184 -18.6885 -18.6885 -18.6286 -18.6286 -18.6040 -18.6040 -16.7497 -16.7497 -16.7110 -16.7110 -16.6925 -16.6925 -16.6711 -16.6711 -15.5560 -15.5560 -15.5449 -15.5449 -15.5428 -15.5428 -15.5352 -15.5352 -15.0616 -15.0616 -15.0554 -15.0554 -15.0474 -15.0474 -15.0320 -15.0320 -7.5828 -7.5828 -7.5399 -7.5399 -7.4995 -7.4995 -7.4190 -7.4190 -4.2968 -4.2968 -4.2198 -4.2198 -4.0335 -4.0335 -3.9714 -3.9714 -3.8351 -3.8351 -3.7478 -3.7478 -3.7356 -3.7356 -3.6938 -3.6938 -3.5197 -3.5197 -3.4787 -3.4787 -3.1368 -3.1368 -3.0907 -3.0907 -2.6169 -2.6169 -2.5670 -2.5670 -2.3275 -2.3275 -2.2629 -2.2629 -1.7956 -1.7956 -1.7313 -1.7313 -1.7127 -1.7127 -1.5972 -1.5972 -1.5720 -1.5720 -1.5039 -1.5039 -1.5001 -1.5001 -1.4585 -1.4585 -1.1645 -1.1645 -1.1280 -1.1280 -1.0735 -1.0735 -0.9575 -0.9575 -0.8881 -0.8881 -0.8471 -0.8471 -0.7226 -0.7226 -0.6359 -0.6359 -0.3959 -0.3959 -0.3816 -0.3816 -0.2201 -0.2201 -0.1852 -0.1852 -0.0041 -0.0041 0.0138 0.0138 0.1290 0.1290 0.1675 0.1675 0.2992 0.2992 0.3334 0.3334 0.3451 0.3451 0.3737 0.3737 0.4177 0.4177 0.4547 0.4547 0.4785 0.4785 0.5021 0.5021 0.5566 0.5566 0.5840 0.5840 0.5919 0.5919 0.6368 0.6368 0.6620 0.6620 0.6868 0.6868 0.7288 0.7288 0.7594 0.7594 0.8439 0.8439 0.8885 0.8885 0.9336 0.9336 0.9650 0.9650 0.9982 0.9982 1.0530 1.0530 1.2026 1.2026 1.2146 1.2146 1.3323 1.3323 1.3757 1.3757 1.5576 1.5576 1.6085 1.6085 3.9284 3.9284 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9953 0.9953 0.9708 0.9708 0.8439 0.8439 0.1976 0.1976 0.0254 0.0254 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1859-0.0000 ( 16281 PWs) bands (ev): -18.7267 -18.7267 -18.6879 -18.6879 -18.6270 -18.6270 -18.5959 -18.5959 -16.7716 -16.7716 -16.7396 -16.7396 -16.6579 -16.6579 -16.6568 -16.6568 -15.5605 -15.5605 -15.5516 -15.5516 -15.5350 -15.5350 -15.5314 -15.5314 -15.0623 -15.0623 -15.0618 -15.0618 -15.0457 -15.0457 -15.0284 -15.0284 -7.6054 -7.6054 -7.5969 -7.5969 -7.4441 -7.4441 -7.3733 -7.3733 -4.3160 -4.3160 -4.2129 -4.2129 -4.0155 -4.0155 -3.9448 -3.9448 -3.8401 -3.8401 -3.8030 -3.8030 -3.7213 -3.7213 -3.6933 -3.6933 -3.5048 -3.5048 -3.4556 -3.4556 -3.1293 -3.1293 -3.0817 -3.0817 -2.6473 -2.6473 -2.5731 -2.5731 -2.3649 -2.3649 -2.2712 -2.2712 -1.8962 -1.8962 -1.8801 -1.8801 -1.6684 -1.6684 -1.5956 -1.5956 -1.5945 -1.5945 -1.4904 -1.4904 -1.4550 -1.4550 -1.4453 -1.4453 -1.1531 -1.1531 -1.1261 -1.1261 -1.0644 -1.0644 -0.9924 -0.9924 -0.8529 -0.8529 -0.8467 -0.8467 -0.7452 -0.7452 -0.7137 -0.7137 -0.3411 -0.3411 -0.2786 -0.2786 -0.1517 -0.1517 -0.1006 -0.1006 -0.0136 -0.0136 0.0034 0.0034 0.0216 0.0216 0.1115 0.1115 0.2599 0.2599 0.2852 0.2852 0.3115 0.3115 0.3980 0.3980 0.4431 0.4431 0.4583 0.4583 0.4849 0.4849 0.5219 0.5219 0.5316 0.5316 0.5943 0.5943 0.6269 0.6269 0.6548 0.6548 0.6698 0.6698 0.6966 0.6966 0.7066 0.7066 0.7319 0.7319 0.8134 0.8134 0.8268 0.8268 0.9457 0.9457 0.9702 0.9702 0.9867 0.9867 1.1170 1.1170 1.2172 1.2172 1.2553 1.2553 1.4355 1.4355 1.5580 1.5580 1.5994 1.5994 1.7110 1.7110 3.9181 3.9182 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9977 0.9977 0.9827 0.9827 0.9495 0.9495 0.7245 0.7245 0.5571 0.5571 0.1639 0.1639 0.0005 0.0005 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1859 0.1962 ( 16262 PWs) bands (ev): -18.7146 -18.7146 -18.6938 -18.6938 -18.6239 -18.6239 -18.6069 -18.6069 -16.7450 -16.7450 -16.7189 -16.7189 -16.6871 -16.6871 -16.6733 -16.6733 -15.5545 -15.5545 -15.5468 -15.5468 -15.5416 -15.5416 -15.5364 -15.5364 -15.0610 -15.0610 -15.0559 -15.0559 -15.0460 -15.0460 -15.0346 -15.0346 -7.5697 -7.5697 -7.5400 -7.5400 -7.4848 -7.4848 -7.4278 -7.4278 -4.2960 -4.2960 -4.2405 -4.2405 -4.0245 -4.0245 -3.9613 -3.9613 -3.8161 -3.8161 -3.7713 -3.7713 -3.7373 -3.7373 -3.7057 -3.7057 -3.5070 -3.5070 -3.4768 -3.4768 -3.1283 -3.1283 -3.0958 -3.0958 -2.6208 -2.6208 -2.5807 -2.5807 -2.3316 -2.3316 -2.2865 -2.2865 -1.8457 -1.8457 -1.8105 -1.8105 -1.6923 -1.6923 -1.6250 -1.6250 -1.5722 -1.5722 -1.5376 -1.5376 -1.4848 -1.4848 -1.4571 -1.4571 -1.1140 -1.1140 -1.0993 -1.0993 -1.0233 -1.0233 -0.9632 -0.9632 -0.9115 -0.9115 -0.8048 -0.8048 -0.7451 -0.7451 -0.6612 -0.6612 -0.4110 -0.4110 -0.3623 -0.3623 -0.2236 -0.2236 -0.1960 -0.1960 -0.0186 -0.0186 0.0251 0.0251 0.0864 0.0864 0.1463 0.1463 0.2717 0.2717 0.2901 0.2901 0.3295 0.3295 0.3780 0.3780 0.4271 0.4271 0.4535 0.4535 0.5017 0.5017 0.5112 0.5112 0.5463 0.5463 0.5923 0.5923 0.6155 0.6155 0.6325 0.6325 0.6722 0.6722 0.6945 0.6945 0.7168 0.7168 0.7333 0.7333 0.8384 0.8384 0.8594 0.8594 0.9141 0.9141 0.9335 0.9335 1.0312 1.0312 1.0942 1.0942 1.2301 1.2301 1.2476 1.2476 1.4733 1.4733 1.5348 1.5348 1.6323 1.6323 1.6894 1.6894 3.9218 3.9224 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9990 0.9990 0.9966 0.9966 0.9404 0.9404 0.7531 0.7531 0.3732 0.3732 0.1506 0.1506 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3719 0.0000 ( 16290 PWs) bands (ev): -18.7101 -18.7101 -18.7101 -18.7101 -18.6086 -18.6086 -18.6086 -18.6086 -16.7561 -16.7561 -16.7561 -16.7561 -16.6568 -16.6568 -16.6567 -16.6567 -15.5561 -15.5561 -15.5561 -15.5561 -15.5333 -15.5333 -15.5333 -15.5333 -15.0634 -15.0634 -15.0634 -15.0634 -15.0363 -15.0363 -15.0363 -15.0363 -7.5904 -7.5904 -7.5904 -7.5904 -7.4103 -7.4103 -7.4103 -7.4103 -4.2796 -4.2796 -4.2795 -4.2795 -3.9669 -3.9669 -3.9649 -3.9649 -3.8274 -3.8274 -3.8245 -3.8245 -3.7146 -3.7146 -3.7144 -3.7144 -3.4810 -3.4810 -3.4802 -3.4802 -3.0911 -3.0911 -3.0906 -3.0906 -2.6178 -2.6178 -2.6174 -2.6174 -2.3279 -2.3279 -2.3276 -2.3276 -1.9387 -1.9387 -1.9385 -1.9385 -1.6348 -1.6348 -1.6320 -1.6320 -1.5272 -1.5272 -1.5256 -1.5256 -1.4538 -1.4538 -1.4522 -1.4522 -1.1034 -1.1034 -1.1004 -1.1004 -1.0309 -1.0309 -1.0294 -1.0294 -0.8719 -0.8719 -0.8710 -0.8710 -0.7680 -0.7680 -0.7669 -0.7669 -0.3579 -0.3579 -0.3541 -0.3541 -0.1466 -0.1466 -0.1424 -0.1424 0.0223 0.0223 0.0228 0.0228 0.0700 0.0700 0.0791 0.0791 0.2870 0.2870 0.3038 0.3038 0.3291 0.3291 0.3384 0.3384 0.4456 0.4456 0.4486 0.4486 0.4980 0.4980 0.5010 0.5010 0.5799 0.5799 0.5994 0.5994 0.6182 0.6182 0.6547 0.6547 0.6684 0.6684 0.6798 0.6798 0.6989 0.6989 0.7184 0.7184 0.8012 0.8012 0.8044 0.8044 0.9614 0.9614 0.9729 0.9729 1.1167 1.1167 1.1235 1.1235 1.1954 1.1954 1.1967 1.1967 1.6440 1.6440 1.6478 1.6478 1.7464 1.7464 1.7504 1.7504 3.9204 3.9212 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.9988 0.9988 0.9828 0.9828 0.9541 0.9541 0.9004 0.9004 0.6893 0.6893 0.3465 0.3465 0.0012 0.0012 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3719 0.1962 ( 16278 PWs) bands (ev): -18.7049 -18.7049 -18.7049 -18.7049 -18.6146 -18.6146 -18.6146 -18.6146 -16.7330 -16.7330 -16.7330 -16.7330 -16.6792 -16.6792 -16.6792 -16.6792 -15.5508 -15.5508 -15.5507 -15.5507 -15.5390 -15.5390 -15.5390 -15.5390 -15.0587 -15.0587 -15.0587 -15.0587 -15.0406 -15.0406 -15.0406 -15.0406 -7.5481 -7.5481 -7.5481 -7.5481 -7.4535 -7.4535 -7.4535 -7.4535 -4.2778 -4.2778 -4.2777 -4.2777 -3.9870 -3.9870 -3.9862 -3.9862 -3.7859 -3.7859 -3.7842 -3.7842 -3.7369 -3.7369 -3.7366 -3.7366 -3.4843 -3.4843 -3.4839 -3.4839 -3.1104 -3.1104 -3.1102 -3.1102 -2.6119 -2.6119 -2.6117 -2.6117 -2.3221 -2.3221 -2.3220 -2.3220 -1.8735 -1.8735 -1.8734 -1.8734 -1.6651 -1.6651 -1.6637 -1.6637 -1.5824 -1.5824 -1.5815 -1.5815 -1.4616 -1.4616 -1.4609 -1.4609 -1.0416 -1.0416 -1.0406 -1.0406 -1.0187 -1.0187 -1.0172 -1.0172 -0.8315 -0.8315 -0.8315 -0.8315 -0.7351 -0.7351 -0.7336 -0.7336 -0.3915 -0.3915 -0.3909 -0.3909 -0.2123 -0.2123 -0.2098 -0.2098 0.0005 0.0005 0.0056 0.0056 0.0856 0.0856 0.0971 0.0971 0.2833 0.2833 0.2962 0.2962 0.3133 0.3133 0.3153 0.3153 0.4504 0.4504 0.4521 0.4521 0.5011 0.5011 0.5031 0.5031 0.5808 0.5808 0.5899 0.5899 0.6142 0.6142 0.6305 0.6305 0.6787 0.6787 0.6881 0.6881 0.7158 0.7158 0.7194 0.7194 0.8308 0.8308 0.8357 0.8357 0.9087 0.9087 0.9169 0.9169 1.1389 1.1389 1.1429 1.1429 1.1882 1.1882 1.1901 1.1901 1.6759 1.6759 1.6790 1.6790 1.7378 1.7378 1.7411 1.7411 3.9197 3.9200 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 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9991 0.9991 0.9970 0.9970 0.9069 0.9069 0.8302 0.8302 0.3902 0.3902 0.3287 0.3287 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 16234 PWs) bands (ev): -18.7010 -18.7010 -18.6657 -18.6657 -18.6460 -18.6460 -18.6149 -18.6149 -16.7471 -16.7471 -16.7292 -16.7292 -16.6427 -16.6427 -16.6421 -16.6421 -15.6173 -15.6173 -15.6117 -15.6117 -15.5683 -15.5683 -15.5656 -15.5656 -15.0560 -15.0560 -15.0552 -15.0552 -15.0099 -15.0099 -15.0004 -15.0004 -7.6093 -7.6093 -7.6048 -7.6048 -7.4166 -7.4166 -7.3785 -7.3785 -4.1963 -4.1963 -4.0988 -4.0988 -4.0932 -4.0932 -4.0371 -4.0371 -3.8157 -3.8157 -3.7734 -3.7734 -3.6921 -3.6921 -3.6737 -3.6737 -3.3864 -3.3864 -3.2405 -3.2405 -3.2375 -3.2375 -3.1673 -3.1673 -2.4607 -2.4607 -2.3542 -2.3542 -2.2910 -2.2910 -2.2882 -2.2882 -1.8599 -1.8599 -1.8572 -1.8572 -1.6672 -1.6672 -1.6349 -1.6349 -1.4936 -1.4936 -1.4817 -1.4817 -1.4689 -1.4689 -1.4577 -1.4577 -1.3420 -1.3420 -1.2388 -1.2388 -1.0897 -1.0897 -1.0670 -1.0670 -0.9048 -0.9048 -0.8895 -0.8895 -0.7230 -0.7230 -0.7068 -0.7068 -0.2054 -0.2054 -0.1958 -0.1958 -0.1752 -0.1752 -0.0784 -0.0784 -0.0626 -0.0626 -0.0343 -0.0343 0.0102 0.0102 0.0744 0.0744 0.0955 0.0955 0.1050 0.1050 0.2650 0.2650 0.2881 0.2881 0.4024 0.4024 0.4423 0.4423 0.4801 0.4801 0.4913 0.4913 0.5571 0.5571 0.5877 0.5877 0.6343 0.6343 0.6479 0.6479 0.6638 0.6638 0.6954 0.6954 0.7430 0.7430 0.7512 0.7512 0.7912 0.7912 0.8783 0.8783 0.9004 0.9004 0.9359 0.9359 0.9697 0.9697 1.0225 1.0225 1.0373 1.0373 1.0633 1.0633 1.4478 1.4478 1.4635 1.4635 1.5135 1.5135 1.5933 1.5933 3.9128 3.9128 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9961 0.9961 0.9894 0.9894 0.9668 0.9668 0.7414 0.7414 0.0799 0.0799 0.0451 0.0451 0.0025 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 0.0000 0.0000 k = 0.4000-0.0000 0.1962 ( 16297 PWs) bands (ev): -18.6877 -18.6877 -18.6603 -18.6603 -18.6533 -18.6533 -18.6280 -18.6280 -16.7215 -16.7215 -16.7063 -16.7063 -16.6703 -16.6703 -16.6618 -16.6618 -15.6059 -15.6059 -15.6008 -15.6008 -15.5815 -15.5815 -15.5778 -15.5778 -15.0447 -15.0447 -15.0397 -15.0397 -15.0212 -15.0212 -15.0128 -15.0128 -7.5639 -7.5639 -7.5476 -7.5476 -7.4665 -7.4665 -7.4355 -7.4355 -4.1929 -4.1929 -4.1437 -4.1437 -4.1006 -4.1006 -4.0694 -4.0694 -3.7585 -3.7585 -3.7230 -3.7230 -3.6995 -3.6995 -3.6761 -3.6761 -3.3669 -3.3669 -3.2918 -3.2918 -3.2224 -3.2224 -3.1858 -3.1858 -2.4265 -2.4265 -2.3759 -2.3759 -2.2771 -2.2771 -2.2750 -2.2750 -1.8050 -1.8050 -1.7831 -1.7831 -1.6895 -1.6895 -1.6468 -1.6468 -1.4765 -1.4765 -1.4704 -1.4704 -1.4551 -1.4551 -1.4511 -1.4511 -1.2989 -1.2989 -1.2513 -1.2513 -1.1821 -1.1821 -1.1025 -1.1025 -0.9382 -0.9382 -0.8629 -0.8629 -0.8143 -0.8143 -0.7409 -0.7409 -0.3054 -0.3054 -0.2452 -0.2452 -0.2307 -0.2307 -0.1810 -0.1810 0.0091 0.0091 0.0273 0.0273 0.1026 0.1026 0.1243 0.1243 0.1488 0.1488 0.1990 0.1990 0.2797 0.2797 0.3079 0.3079 0.3772 0.3772 0.4227 0.4227 0.4565 0.4565 0.4648 0.4648 0.5724 0.5724 0.6045 0.6045 0.6264 0.6264 0.6496 0.6496 0.6638 0.6638 0.7035 0.7035 0.7199 0.7199 0.7392 0.7392 0.8032 0.8032 0.8717 0.8717 0.9037 0.9037 0.9275 0.9275 0.9920 0.9920 1.0245 1.0245 1.0469 1.0469 1.0522 1.0522 1.4516 1.4516 1.4628 1.4628 1.5304 1.5304 1.5714 1.5714 3.9195 3.9197 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9978 0.9978 0.9881 0.9881 0.9669 0.9669 0.6132 0.6132 0.3218 0.3218 0.1026 0.1026 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1859-0.0000 ( 16290 PWs) bands (ev): -18.6974 -18.6974 -18.6745 -18.6745 -18.6378 -18.6378 -18.6179 -18.6179 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0.4827 0.4827 0.5462 0.5462 0.5575 0.5575 0.5937 0.5937 0.6240 0.6240 0.6381 0.6381 0.6766 0.6766 0.7037 0.7037 0.7316 0.7316 0.7536 0.7536 0.7871 0.7871 0.8526 0.8526 0.8677 0.8677 0.8917 0.8917 0.9629 0.9629 0.9882 0.9882 1.0046 1.0046 1.0594 1.0594 1.5698 1.5698 1.6184 1.6184 1.6568 1.6568 1.7237 1.7237 3.9027 3.9053 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9982 0.9982 0.9948 0.9948 0.9196 0.9196 0.6087 0.6087 0.1664 0.1664 0.0382 0.0382 0.0034 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 0.0000 0.0000 k = 0.4000 0.1859 0.1962 ( 16303 PWs) bands (ev): -18.6852 -18.6852 -18.6685 -18.6685 -18.6453 -18.6453 -18.6301 -18.6301 -16.7194 -16.7194 -16.7086 -16.7086 -16.6688 -16.6688 -16.6628 -16.6628 -15.6054 -15.6054 -15.6018 -15.6018 -15.5812 -15.5812 -15.5786 -15.5786 -15.0443 -15.0443 -15.0409 -15.0409 -15.0199 -15.0199 -15.0140 -15.0140 -7.5539 -7.5539 -7.5422 -7.5422 -7.4602 -7.4602 -7.4378 -7.4378 -4.2026 -4.2026 -4.1652 -4.1652 -4.0867 -4.0867 -4.0502 -4.0502 -3.7537 -3.7537 -3.7370 -3.7370 -3.6975 -3.6975 -3.6799 -3.6799 -3.3525 -3.3525 -3.3024 -3.3024 -3.2121 -3.2121 -3.1929 -3.1929 -2.4448 -2.4448 -2.4062 -2.4062 -2.2976 -2.2976 -2.2772 -2.2772 -1.8661 -1.8661 -1.8502 -1.8502 -1.6855 -1.6855 -1.6521 -1.6521 -1.5218 -1.5218 -1.4850 -1.4850 -1.4782 -1.4782 -1.4555 -1.4555 -1.2095 -1.2095 -1.1863 -1.1863 -1.1035 -1.1035 -1.0670 -1.0670 -0.9455 -0.9455 -0.8465 -0.8465 -0.8135 -0.8135 -0.7435 -0.7435 -0.3290 -0.3290 -0.2909 -0.2909 -0.2505 -0.2505 -0.2103 -0.2103 0.0024 0.0024 0.0427 0.0427 0.0876 0.0876 0.1039 0.1039 0.1518 0.1518 0.2064 0.2064 0.2510 0.2510 0.3091 0.3091 0.4001 0.4001 0.4182 0.4182 0.4599 0.4599 0.4962 0.4962 0.5510 0.5510 0.5981 0.5981 0.6252 0.6252 0.6498 0.6498 0.6787 0.6787 0.7049 0.7049 0.7310 0.7310 0.7452 0.7452 0.7887 0.7887 0.8480 0.8480 0.8753 0.8753 0.8944 0.8944 0.9725 0.9725 0.9945 0.9945 1.0164 1.0164 1.0402 1.0402 1.5961 1.5961 1.6363 1.6363 1.6530 1.6530 1.7024 1.7024 3.9082 3.9093 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9980 0.9980 0.9879 0.9879 0.9069 0.9069 0.5881 0.5881 0.1728 0.1728 0.0687 0.0687 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3719-0.0000 ( 16316 PWs) bands (ev): -18.6875 -18.6875 -18.6875 -18.6875 -18.6261 -18.6261 -18.6261 -18.6261 -16.7380 -16.7380 -16.7380 -16.7380 -16.6423 -16.6423 -16.6423 -16.6423 -15.6148 -15.6148 -15.6148 -15.6148 -15.5674 -15.5674 -15.5674 -15.5674 -15.0567 -15.0567 -15.0566 -15.0566 -15.0051 -15.0051 -15.0050 -15.0050 -7.5852 -7.5852 -7.5852 -7.5852 -7.4005 -7.4005 -7.4005 -7.4005 -4.2320 -4.2320 -4.2318 -4.2318 -3.9849 -3.9849 -3.9844 -3.9844 -3.7860 -3.7860 -3.7851 -3.7851 -3.6752 -3.6752 -3.6748 -3.6748 -3.3336 -3.3336 -3.3330 -3.3330 -3.2016 -3.2016 -3.2015 -3.2015 -2.4774 -2.4774 -2.4771 -2.4771 -2.2722 -2.2722 -2.2718 -2.2718 -2.0035 -2.0035 -2.0029 -2.0029 -1.5486 -1.5486 -1.5482 -1.5482 -1.5170 -1.5170 -1.5158 -1.5158 -1.4532 -1.4532 -1.4518 -1.4518 -1.2209 -1.2209 -1.2187 -1.2187 -1.0461 -1.0461 -1.0456 -1.0456 -0.9401 -0.9401 -0.9394 -0.9394 -0.7614 -0.7614 -0.7578 -0.7578 -0.3211 -0.3211 -0.3100 -0.3100 -0.1507 -0.1507 -0.1420 -0.1420 0.0023 0.0023 0.0024 0.0024 0.0281 0.0281 0.0351 0.0351 0.1303 0.1303 0.1360 0.1360 0.3164 0.3164 0.3232 0.3232 0.3964 0.3964 0.4107 0.4107 0.5171 0.5171 0.5430 0.5430 0.5716 0.5716 0.5957 0.5957 0.6305 0.6305 0.6342 0.6342 0.6518 0.6518 0.7062 0.7062 0.7209 0.7209 0.7356 0.7356 0.8058 0.8058 0.8069 0.8069 0.8365 0.8365 0.8557 0.8557 0.9768 0.9768 0.9797 0.9797 1.0162 1.0162 1.0215 1.0215 1.7254 1.7254 1.7262 1.7262 1.8169 1.8169 1.8178 1.8178 3.9013 3.9020 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9970 0.9970 0.9961 0.9961 0.9860 0.9860 0.5646 0.5646 0.3055 0.3055 0.1296 0.1296 0.0009 0.0009 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3719 0.1962 ( 16280 PWs) bands (ev): -18.6782 -18.6782 -18.6782 -18.6782 -18.6363 -18.6363 -18.6362 -18.6362 -16.7141 -16.7141 -16.7141 -16.7141 -16.6656 -16.6656 -16.6656 -16.6656 -15.6037 -15.6037 -15.6037 -15.6037 -15.5801 -15.5801 -15.5801 -15.5801 -15.0431 -15.0431 -15.0430 -15.0430 -15.0170 -15.0170 -15.0169 -15.0169 -7.5402 -7.5402 -7.5402 -7.5402 -7.4472 -7.4472 -7.4472 -7.4472 -4.1970 -4.1970 -4.1969 -4.1969 -4.0552 -4.0552 -4.0550 -4.0550 -3.7438 -3.7438 -3.7434 -3.7434 -3.6964 -3.6964 -3.6963 -3.6963 -3.3240 -3.3240 -3.3237 -3.3237 -3.2014 -3.2014 -3.2014 -3.2014 -2.4506 -2.4506 -2.4503 -2.4503 -2.3003 -2.3003 -2.3000 -2.3000 -1.9037 -1.9037 -1.9033 -1.9033 -1.6853 -1.6853 -1.6850 -1.6850 -1.5220 -1.5220 -1.5207 -1.5207 -1.4762 -1.4762 -1.4749 -1.4749 -1.1189 -1.1189 -1.1183 -1.1183 -1.0401 -1.0401 -1.0392 -1.0392 -0.9022 -0.9022 -0.9018 -0.9018 -0.7747 -0.7747 -0.7729 -0.7729 -0.3536 -0.3536 -0.3481 -0.3481 -0.2661 -0.2661 -0.2617 -0.2617 0.0297 0.0297 0.0307 0.0307 0.1008 0.1008 0.1021 0.1021 0.1654 0.1654 0.1701 0.1701 0.2693 0.2693 0.2720 0.2720 0.4146 0.4146 0.4309 0.4309 0.4781 0.4781 0.5016 0.5016 0.5771 0.5771 0.5907 0.5907 0.6398 0.6398 0.6514 0.6514 0.6738 0.6738 0.6908 0.6908 0.7267 0.7267 0.7314 0.7314 0.8044 0.8044 0.8067 0.8067 0.8515 0.8515 0.8600 0.8600 0.9767 0.9767 0.9773 0.9773 1.0097 1.0097 1.0134 1.0134 1.7552 1.7552 1.7559 1.7559 1.8030 1.8030 1.8038 1.8038 3.9036 3.9038 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 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9942 0.9942 0.9864 0.9864 0.9333 0.9333 0.8009 0.8009 0.2233 0.2233 0.1690 0.1690 0.0010 0.0010 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 the Fermi energy is 0.7097 ev ! total energy = -816.58739514 Ry Harris-Foulkes estimate = -816.58739514 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -407.21618019 Ry hartree contribution = 285.97865306 Ry xc contribution = -254.27802610 Ry ewald contribution = -441.06827212 Ry smearing contrib. (-TS) = -0.00356980 Ry convergence has been achieved in 31 iterations Writing output data file FePO4.save init_run : 16.26s CPU 10.70s WALL ( 1 calls) electrons : 1016.40s CPU 727.67s WALL ( 1 calls) Called by init_run: wfcinit : 13.79s CPU 9.13s WALL ( 1 calls) potinit : 0.38s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 763.06s CPU 591.34s WALL ( 31 calls) sum_band : 225.53s CPU 119.44s WALL ( 31 calls) v_of_rho : 0.86s CPU 0.44s WALL ( 32 calls) v_h : 0.06s CPU 0.03s WALL ( 32 calls) v_xc : 0.80s CPU 0.40s WALL ( 32 calls) newd : 26.04s CPU 15.94s WALL ( 32 calls) mix_rho : 0.98s CPU 0.49s WALL ( 31 calls) Called by c_bands: init_us_2 : 5.44s CPU 2.83s WALL ( 1134 calls) cegterg : 705.18s CPU 561.22s WALL ( 558 calls) Called by sum_band: sum_band:bec : 22.73s CPU 11.53s WALL ( 558 calls) addusdens : 17.95s CPU 12.06s WALL ( 31 calls) Called by *egterg: h_psi : 466.00s CPU 326.53s WALL ( 2001 calls) s_psi : 48.72s CPU 48.26s WALL ( 2001 calls) g_psi : 0.82s CPU 0.88s WALL ( 1425 calls) cdiaghg : 93.56s CPU 94.80s WALL ( 1983 calls) cegterg:over : 30.29s CPU 30.27s WALL ( 1425 calls) cegterg:upda : 24.40s CPU 24.46s WALL ( 1425 calls) cegterg:last : 14.16s CPU 14.17s WALL ( 598 calls) cdiaghg:chol : 5.89s CPU 6.12s WALL ( 1983 calls) cdiaghg:inve : 4.51s CPU 4.60s WALL ( 1983 calls) cdiaghg:para : 8.34s CPU 8.53s WALL ( 3966 calls) Called by h_psi: h_psi:vloc : 355.62s CPU 231.77s WALL ( 2001 calls) h_psi:vnl : 106.39s CPU 91.77s WALL ( 2001 calls) add_vuspsi : 47.05s CPU 43.61s WALL ( 2001 calls) General routines calbec : 110.86s CPU 74.48s WALL ( 2559 calls) fft : 3.24s CPU 1.68s WALL ( 976 calls) ffts : 0.48s CPU 0.24s WALL ( 252 calls) fftw : 441.98s CPU 271.91s WALL ( 1127836 calls) interpolate : 0.99s CPU 0.52s WALL ( 252 calls) Parallel routines fft_scatter : 168.24s CPU 111.03s WALL ( 1129064 calls) PWSCF : 17m22.36s CPU 12m32.92s WALL This run was terminated on: 0:46:48 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=