Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 22 6 5477 1426 228 Max 54 23 7 5488 1464 241 Sum 1929 793 241 197317 52123 8429 bravais-lattice index = 14 lattice parameter (alat) = 7.2565 a.u. unit-cell volume = 1196.2387 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 457.0000 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)= 7.256548 celldm(2)= 1.008854 celldm(3)= 3.103125 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 1.008854 0.000000 ) a(3) = ( 0.000000 0.000000 3.103125 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.991224 -0.000000 ) b(3) = ( 0.000000 0.000000 0.322256 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Bi 15.00 208.98040 Bi( 1.00) 8 Sym. Ops., with 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 ) 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 ) ( 0.5044271 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5515625 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5044271 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5515625 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 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 ) ( 0.5044271 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5515625 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5044271 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5515625 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 32 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 0.1074186), wk = 0.0185185 k( 3) = ( 0.0000000 0.1652039 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1652039 0.1074186), wk = 0.0370370 k( 5) = ( 0.0000000 0.3304078 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3304078 0.1074186), wk = 0.0370370 k( 7) = ( 0.0000000 -0.4956118 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.4956118 0.1074186), wk = 0.0185185 k( 9) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 -0.0000000 0.1074186), wk = 0.0370370 k( 11) = ( 0.1666667 0.1652039 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.1652039 0.1074186), wk = 0.0740741 k( 13) = ( 0.1666667 0.3304078 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 0.3304078 0.1074186), wk = 0.0740741 k( 15) = ( 0.1666667 -0.4956118 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4956118 0.1074186), wk = 0.0370370 k( 17) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 18) = ( 0.3333333 -0.0000000 0.1074186), wk = 0.0370370 k( 19) = ( 0.3333333 0.1652039 -0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 0.1652039 0.1074186), wk = 0.0740741 k( 21) = ( 0.3333333 0.3304078 -0.0000000), wk = 0.0370370 k( 22) = ( 0.3333333 0.3304078 0.1074186), wk = 0.0740741 k( 23) = ( 0.3333333 -0.4956118 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 -0.4956118 0.1074186), wk = 0.0370370 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 26) = ( -0.5000000 0.0000000 0.1074186), wk = 0.0185185 k( 27) = ( -0.5000000 0.1652039 0.0000000), wk = 0.0185185 k( 28) = ( -0.5000000 0.1652039 0.1074186), wk = 0.0370370 k( 29) = ( -0.5000000 0.3304078 0.0000000), wk = 0.0185185 k( 30) = ( -0.5000000 0.3304078 0.1074186), wk = 0.0370370 k( 31) = ( -0.5000000 -0.4956118 0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 -0.4956118 0.1074186), 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 = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 13) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0185185 k( 18) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0370370 k( 19) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0740741 k( 21) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 23) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 25) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0092593 k( 26) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 27) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 28) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0370370 k( 29) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 31) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 197317 G-vectors FFT dimensions: ( 50, 50, 160) Smooth grid: 52123 G-vectors FFT dimensions: ( 32, 32, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 402, 116) NL pseudopotentials 0.80 Mb ( 201, 260) Each V/rho on FFT grid 0.19 Mb ( 12500) Each G-vector array 0.04 Mb ( 5482) G-vector shells 0.02 Mb ( 2768) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.85 Mb ( 402, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.92 Mb ( 260, 2, 116) Arrays for rho mixing 1.53 Mb ( 12500, 8) Initial potential from superposition of free atoms starting charge 95.99650, renormalised to 96.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 60.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 14.7 secs total energy = -788.93347314 Ry Harris-Foulkes estimate = -791.27059997 Ry estimated scf accuracy < 3.00774953 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-03, avg # of iterations = 3.8 total cpu time spent up to now is 28.6 secs total energy = -787.70846614 Ry Harris-Foulkes estimate = -792.84750653 Ry estimated scf accuracy < 15.01124798 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-03, avg # of iterations = 3.6 total cpu time spent up to now is 41.4 secs total energy = -790.31990681 Ry Harris-Foulkes estimate = -791.03990327 Ry estimated scf accuracy < 2.69226687 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.7 total cpu time spent up to now is 50.1 secs total energy = -790.63386743 Ry Harris-Foulkes estimate = -790.65297232 Ry estimated scf accuracy < 0.08801312 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-05, avg # of iterations = 4.8 total cpu time spent up to now is 62.2 secs total energy = -790.64091106 Ry Harris-Foulkes estimate = -790.64701457 Ry estimated scf accuracy < 0.01606290 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 3.2 total cpu time spent up to now is 72.7 secs total energy = -790.64437850 Ry Harris-Foulkes estimate = -790.64483286 Ry estimated scf accuracy < 0.00137988 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 2.8 total cpu time spent up to now is 81.7 secs total energy = -790.64444016 Ry Harris-Foulkes estimate = -790.64453212 Ry estimated scf accuracy < 0.00026397 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-07, avg # of iterations = 2.8 total cpu time spent up to now is 91.4 secs total energy = -790.64449234 Ry Harris-Foulkes estimate = -790.64449529 Ry estimated scf accuracy < 0.00000774 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-09, avg # of iterations = 3.1 total cpu time spent up to now is 103.9 secs total energy = -790.64449506 Ry Harris-Foulkes estimate = -790.64449540 Ry estimated scf accuracy < 0.00000088 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-10, avg # of iterations = 2.4 total cpu time spent up to now is 113.9 secs total energy = -790.64449524 Ry Harris-Foulkes estimate = -790.64449528 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 2.0 total cpu time spent up to now is 122.1 secs total energy = -790.64449525 Ry Harris-Foulkes estimate = -790.64449526 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 3.2 total cpu time spent up to now is 134.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6473 PWs) bands (ev): -13.8348 -13.8348 -13.8336 -13.8336 -13.8024 -13.8024 -13.7919 -13.7919 -13.7885 -13.7885 -13.7882 -13.7882 -13.7814 -13.7814 -13.7687 -13.7687 -11.0261 -11.0261 -11.0252 -11.0252 -10.8622 -10.8622 -10.8561 -10.8561 -10.8440 -10.8440 -10.8297 -10.8297 -10.8130 -10.8130 -10.8083 -10.8083 -10.8047 -10.8047 -10.7945 -10.7945 -10.7645 -10.7645 -10.7546 -10.7546 -9.1680 -9.1680 -9.1473 -9.1473 -6.5062 -6.5062 -6.5059 -6.5059 -2.2741 -2.2741 -1.6034 -1.6034 -0.2366 -0.2366 1.2354 1.2354 2.3413 2.3413 3.1077 3.1077 4.6865 4.6865 4.7581 4.7581 5.1265 5.1265 5.1882 5.1882 7.4449 7.4449 7.4628 7.4628 7.7286 7.7286 7.7755 7.7755 8.0820 8.0820 8.1230 8.1230 8.1820 8.1820 8.5559 8.5559 9.1549 9.1549 9.3372 9.3372 9.3810 9.3810 9.5629 9.5629 9.7824 9.7824 9.8941 9.8941 10.8473 10.8473 11.3022 11.3022 13.3484 13.3484 13.3538 13.3538 13.6423 13.6423 14.3678 14.3678 14.8417 14.8417 15.7835 15.7836 15.9542 15.9543 15.9791 15.9791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1074 ( 6475 PWs) bands (ev): -13.8344 -13.8344 -13.8339 -13.8339 -13.8011 -13.8011 -13.7967 -13.7967 -13.7880 -13.7880 -13.7872 -13.7872 -13.7772 -13.7772 -13.7711 -13.7711 -11.0258 -11.0258 -11.0254 -11.0254 -10.8612 -10.8612 -10.8582 -10.8582 -10.8406 -10.8406 -10.8336 -10.8336 -10.8114 -10.8114 -10.8093 -10.8093 -10.8019 -10.8019 -10.7968 -10.7968 -10.7618 -10.7618 -10.7569 -10.7569 -9.1628 -9.1628 -9.1525 -9.1525 -6.5061 -6.5061 -6.5060 -6.5060 -2.1514 -2.1514 -1.8365 -1.8365 0.1340 0.1340 0.8148 0.8148 2.6297 2.6297 2.9778 2.9778 4.7073 4.7073 4.7433 4.7433 5.1430 5.1430 5.1736 5.1736 7.4482 7.4482 7.4588 7.4588 7.7412 7.7412 7.7682 7.7682 8.0818 8.0818 8.1099 8.1099 8.2723 8.2723 8.4563 8.4563 9.2197 9.2197 9.3702 9.3702 9.4368 9.4368 9.4991 9.4991 9.6637 9.6637 9.7464 9.7464 11.1024 11.1024 11.3437 11.3437 13.1151 13.1151 13.2477 13.2477 14.0172 14.0172 14.5782 14.5782 14.6721 14.6721 15.2496 15.2496 15.8317 15.8317 16.1355 16.1355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1652-0.0000 ( 6492 PWs) bands (ev): -13.8364 -13.8364 -13.8326 -13.8326 -13.7993 -13.7993 -13.7911 -13.7911 -13.7903 -13.7903 -13.7851 -13.7851 -13.7816 -13.7816 -13.7740 -13.7740 -11.0311 -11.0311 -11.0276 -11.0276 -10.8675 -10.8675 -10.8590 -10.8590 -10.8437 -10.8437 -10.8364 -10.8364 -10.8287 -10.8287 -10.8082 -10.8082 -10.8029 -10.8029 -10.7931 -10.7931 -10.7769 -10.7769 -10.7728 -10.7728 -8.9546 -8.9546 -8.9329 -8.9329 -6.6373 -6.6373 -6.6362 -6.6362 -2.0747 -2.0747 -1.4516 -1.4516 -0.1813 -0.1813 1.0080 1.0080 2.0619 2.0619 2.6589 2.6589 4.7480 4.7480 4.8675 4.8675 5.2650 5.2650 5.2914 5.2914 6.9158 6.9158 7.1107 7.1107 7.4230 7.4230 7.6115 7.6115 7.6780 7.6780 7.7869 7.7869 7.9272 7.9272 8.6543 8.6543 9.1960 9.1960 9.4048 9.4048 9.5669 9.5669 9.6434 9.6434 9.7340 9.7340 9.8021 9.8021 11.8551 11.8551 11.9898 11.9898 13.1186 13.1186 13.2885 13.2885 14.1236 14.1236 14.6367 14.6367 14.8599 14.8599 15.3497 15.3497 15.6597 15.6598 15.8528 15.8528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1652 0.1074 ( 6499 PWs) bands (ev): -13.8354 -13.8354 -13.8335 -13.8335 -13.7984 -13.7984 -13.7955 -13.7955 -13.7866 -13.7866 -13.7851 -13.7851 -13.7799 -13.7799 -13.7758 -13.7758 -11.0303 -11.0303 -11.0285 -11.0285 -10.8658 -10.8658 -10.8610 -10.8610 -10.8443 -10.8443 -10.8385 -10.8385 -10.8225 -10.8225 -10.8126 -10.8126 -10.7999 -10.7999 -10.7954 -10.7954 -10.7756 -10.7756 -10.7736 -10.7736 -8.9492 -8.9492 -8.9384 -8.9384 -6.6370 -6.6370 -6.6365 -6.6365 -1.9593 -1.9593 -1.6655 -1.6655 0.1357 0.1357 0.6941 0.6941 2.2624 2.2624 2.5421 2.5421 4.7895 4.7895 4.8505 4.8505 5.2616 5.2616 5.2752 5.2752 6.9684 6.9684 7.0654 7.0654 7.4864 7.4864 7.5748 7.5748 7.7104 7.7104 7.7595 7.7595 8.0315 8.0315 8.3556 8.3556 9.3610 9.3610 9.4965 9.4965 9.5392 9.5392 9.6079 9.6079 9.6966 9.6966 9.8056 9.8056 11.9408 11.9408 12.0210 12.0210 13.0267 13.0267 13.1339 13.1339 14.3058 14.3058 14.6371 14.6371 14.9432 14.9432 15.0841 15.0841 15.7141 15.7141 15.8425 15.8425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3304-0.0000 ( 6516 PWs) bands (ev): -13.8317 -13.8317 -13.8255 -13.8255 -13.8020 -13.8020 -13.7940 -13.7940 -13.7902 -13.7902 -13.7872 -13.7872 -13.7822 -13.7822 -13.7808 -13.7808 -11.0247 -11.0247 -11.0187 -11.0187 -10.9284 -10.9284 -10.9153 -10.9153 -10.8497 -10.8497 -10.8413 -10.8413 -10.8299 -10.8299 -10.8184 -10.8184 -10.7902 -10.7902 -10.7850 -10.7850 -10.7744 -10.7744 -10.7686 -10.7686 -8.4053 -8.4053 -8.3843 -8.3843 -7.0501 -7.0501 -7.0438 -7.0438 -1.5027 -1.5027 -1.0765 -1.0765 -0.0281 -0.0281 0.6929 0.6929 1.0778 1.0778 1.8403 1.8403 4.8883 4.8883 5.2883 5.2883 5.6513 5.6513 5.6832 5.6832 6.1715 6.1715 6.4958 6.4958 6.6952 6.6952 6.7588 6.7588 7.1348 7.1348 7.1751 7.1751 7.7421 7.7421 8.6106 8.6106 9.2761 9.2761 9.4492 9.4492 9.6911 9.6911 9.8745 9.8745 9.9347 9.9347 10.1087 10.1087 12.5944 12.5944 13.0124 13.0124 13.1341 13.1341 13.3721 13.3721 14.3572 14.3572 14.6794 14.6794 14.8950 14.8950 15.1427 15.1427 15.4685 15.4685 15.8145 15.8145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3304 0.1074 ( 6503 PWs) bands (ev): -13.8304 -13.8304 -13.8273 -13.8273 -13.8000 -13.8000 -13.7963 -13.7963 -13.7888 -13.7888 -13.7875 -13.7875 -13.7820 -13.7820 -13.7813 -13.7813 -11.0233 -11.0233 -11.0203 -11.0203 -10.9256 -10.9256 -10.9191 -10.9191 -10.8457 -10.8457 -10.8385 -10.8385 -10.8322 -10.8322 -10.8236 -10.8236 -10.7883 -10.7883 -10.7857 -10.7857 -10.7728 -10.7728 -10.7698 -10.7698 -8.4001 -8.4001 -8.3896 -8.3896 -7.0485 -7.0485 -7.0454 -7.0454 -1.4168 -1.4168 -1.2106 -1.2106 0.1327 0.1327 0.4499 0.4499 1.3482 1.3482 1.6928 1.6928 4.9697 4.9697 5.1644 5.1644 5.6495 5.6495 5.6666 5.6666 6.3068 6.3068 6.4608 6.4608 6.6799 6.6799 6.7298 6.7298 7.1351 7.1351 7.1547 7.1547 7.9572 7.9572 8.3784 8.3784 9.3165 9.3165 9.3964 9.3964 9.7393 9.7393 9.8302 9.8302 10.0023 10.0023 10.0836 10.0836 12.6897 12.6897 12.8830 12.8830 13.2274 13.2274 13.3314 13.3314 14.4585 14.4585 14.6350 14.6350 14.8907 14.8907 15.0123 15.0123 15.5715 15.5715 15.7427 15.7427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4956 0.0000 ( 6516 PWs) bands (ev): -13.8185 -13.8185 -13.8185 -13.8185 -13.8090 -13.8090 -13.8090 -13.8090 -13.7876 -13.7876 -13.7876 -13.7876 -13.7831 -13.7831 -13.7831 -13.7831 -10.9898 -10.9898 -10.9898 -10.9898 -10.9814 -10.9814 -10.9814 -10.9814 -10.8447 -10.8447 -10.8447 -10.8447 -10.8265 -10.8265 -10.8265 -10.8265 -10.7823 -10.7823 -10.7823 -10.7823 -10.7657 -10.7657 -10.7657 -10.7657 -7.6998 -7.6998 -7.6998 -7.6998 -7.6846 -7.6846 -7.6846 -7.6846 -0.8748 -0.8748 -0.8748 -0.8748 0.1125 0.1125 0.1125 0.1125 1.0274 1.0274 1.0274 1.0274 5.3631 5.3631 5.3631 5.3631 5.7673 5.7673 5.7673 5.7673 6.2405 6.2405 6.2405 6.2405 6.4038 6.4038 6.4038 6.4038 6.6428 6.6428 6.6428 6.6428 8.0947 8.0947 8.0947 8.0947 9.2339 9.2339 9.2339 9.2339 9.9595 9.9595 9.9595 9.9595 10.2546 10.2546 10.2546 10.2546 12.5976 12.5976 12.5976 12.5976 13.7206 13.7206 13.7206 13.7206 14.2500 14.2500 14.2500 14.2500 15.5001 15.5001 15.5001 15.5001 15.7507 15.7507 15.7507 15.7507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4956 0.1074 ( 6518 PWs) bands (ev): -13.8183 -13.8183 -13.8183 -13.8183 -13.8094 -13.8094 -13.8094 -13.8094 -13.7866 -13.7866 -13.7866 -13.7866 -13.7839 -13.7839 -13.7839 -13.7839 -10.9888 -10.9888 -10.9888 -10.9888 -10.9826 -10.9826 -10.9826 -10.9826 -10.8406 -10.8406 -10.8406 -10.8406 -10.8311 -10.8311 -10.8311 -10.8311 -10.7812 -10.7812 -10.7812 -10.7812 -10.7660 -10.7660 -10.7660 -10.7660 -7.6964 -7.6964 -7.6964 -7.6964 -7.6881 -7.6881 -7.6881 -7.6881 -0.8717 -0.8717 -0.8717 -0.8717 0.1052 0.1052 0.1052 0.1052 1.0314 1.0314 1.0314 1.0314 5.3217 5.3217 5.3217 5.3217 5.8983 5.8983 5.8983 5.8983 6.2092 6.2092 6.2092 6.2092 6.4043 6.4043 6.4043 6.4043 6.5507 6.5507 6.5507 6.5507 8.1463 8.1463 8.1463 8.1463 9.2093 9.2093 9.2093 9.2093 9.9605 9.9605 9.9605 9.9605 10.2566 10.2566 10.2566 10.2566 12.6076 12.6076 12.6076 12.6076 13.7236 13.7236 13.7236 13.7236 14.2404 14.2404 14.2404 14.2404 15.5398 15.5398 15.5398 15.5398 15.6781 15.6781 15.6781 15.6781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 6478 PWs) bands (ev): -13.8372 -13.8372 -13.8316 -13.8316 -13.8003 -13.8003 -13.7929 -13.7929 -13.7901 -13.7901 -13.7846 -13.7846 -13.7816 -13.7816 -13.7722 -13.7722 -11.0343 -11.0343 -11.0256 -11.0256 -10.8644 -10.8644 -10.8622 -10.8622 -10.8452 -10.8452 -10.8363 -10.8363 -10.8246 -10.8246 -10.8079 -10.8079 -10.8048 -10.8048 -10.7947 -10.7947 -10.7851 -10.7851 -10.7669 -10.7669 -8.9527 -8.9527 -8.9250 -8.9250 -6.6346 -6.6346 -6.6240 -6.6240 -2.0590 -2.0590 -1.4324 -1.4324 -0.1504 -0.1504 0.9469 0.9469 2.1884 2.1884 2.5052 2.5052 4.6946 4.6946 4.9212 4.9212 5.1940 5.1940 5.3288 5.3288 6.8613 6.8613 7.1221 7.1221 7.4087 7.4087 7.5574 7.5574 7.6416 7.6416 7.8724 7.8724 7.9170 7.9170 8.5798 8.5798 9.1583 9.1583 9.5205 9.5205 9.6068 9.6068 9.6340 9.6340 9.7037 9.7037 9.8431 9.8431 11.7986 11.7986 12.0807 12.0807 13.0681 13.0681 13.2537 13.2537 14.0385 14.0385 14.7071 14.7071 14.9268 14.9268 15.3659 15.3659 15.5730 15.5730 15.9603 15.9603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1074 ( 6470 PWs) bands (ev): -13.8371 -13.8371 -13.8316 -13.8316 -13.8007 -13.8007 -13.7945 -13.7945 -13.7876 -13.7876 -13.7854 -13.7854 -13.7803 -13.7803 -13.7732 -13.7732 -11.0343 -11.0343 -11.0257 -11.0257 -10.8628 -10.8628 -10.8594 -10.8594 -10.8491 -10.8491 -10.8415 -10.8415 -10.8182 -10.8182 -10.8106 -10.8106 -10.8031 -10.8031 -10.7953 -10.7953 -10.7855 -10.7855 -10.7668 -10.7668 -8.9492 -8.9492 -8.9285 -8.9285 -6.6346 -6.6346 -6.6240 -6.6240 -1.9427 -1.9427 -1.6472 -1.6472 0.1598 0.1598 0.6836 0.6836 2.2897 2.2897 2.4412 2.4412 4.7313 4.7313 4.9097 4.9097 5.1984 5.1984 5.3196 5.3196 6.8784 6.8784 7.1163 7.1163 7.4304 7.4304 7.5524 7.5524 7.6710 7.6710 7.8255 7.8255 8.0185 8.0185 8.3034 8.3034 9.3167 9.3167 9.4869 9.4869 9.5880 9.5880 9.6480 9.6480 9.7721 9.7721 9.8235 9.8235 11.9091 11.9091 12.0701 12.0701 12.9866 12.9866 13.1083 13.1083 14.1774 14.1774 14.6370 14.6370 15.0452 15.0452 15.1178 15.1178 15.7689 15.7690 15.9135 15.9135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1652-0.0000 ( 6492 PWs) bands (ev): -13.8402 -13.8402 -13.8332 -13.8332 -13.7988 -13.7988 -13.7957 -13.7957 -13.7881 -13.7881 -13.7862 -13.7862 -13.7776 -13.7776 -13.7705 -13.7705 -11.0412 -11.0412 -11.0344 -11.0344 -10.8894 -10.8894 -10.8704 -10.8704 -10.8460 -10.8460 -10.8309 -10.8309 -10.8235 -10.8235 -10.8022 -10.8022 -10.7994 -10.7994 -10.7983 -10.7983 -10.7848 -10.7848 -10.7740 -10.7740 -8.7588 -8.7588 -8.7323 -8.7323 -6.7291 -6.7291 -6.7205 -6.7205 -1.8732 -1.8732 -1.2936 -1.2936 -0.1432 -0.1432 0.7487 0.7487 1.8675 1.8675 2.2142 2.2142 4.4614 4.4614 4.8157 4.8157 5.6114 5.6114 5.7025 5.7025 6.4868 6.4868 6.6466 6.6466 6.9224 6.9224 7.2075 7.2075 7.3688 7.3688 8.2275 8.2275 8.2812 8.2812 8.4693 8.4693 9.0805 9.0805 9.2231 9.2231 9.3872 9.3872 9.6872 9.6872 9.7624 9.7624 10.0782 10.0782 12.1545 12.1545 12.4630 12.4630 12.8791 12.8791 13.5328 13.5328 14.1881 14.1881 14.3844 14.3844 14.8087 14.8087 15.0820 15.0820 15.7778 15.7778 16.0159 16.0159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1652 0.1074 ( 6507 PWs) bands (ev): -13.8397 -13.8397 -13.8339 -13.8339 -13.7987 -13.7987 -13.7949 -13.7949 -13.7887 -13.7887 -13.7868 -13.7868 -13.7766 -13.7766 -13.7710 -13.7710 -11.0406 -11.0406 -11.0352 -11.0352 -10.8861 -10.8861 -10.8735 -10.8735 -10.8468 -10.8468 -10.8313 -10.8313 -10.8198 -10.8198 -10.8085 -10.8085 -10.7999 -10.7999 -10.7956 -10.7956 -10.7831 -10.7831 -10.7743 -10.7743 -8.7549 -8.7549 -8.7363 -8.7363 -6.7290 -6.7290 -6.7206 -6.7206 -1.7647 -1.7647 -1.4905 -1.4905 0.1183 0.1183 0.5441 0.5441 1.9675 1.9675 2.1362 2.1362 4.5421 4.5421 4.7302 4.7302 5.6241 5.6241 5.6827 5.6827 6.4984 6.4984 6.6607 6.6607 6.9206 6.9206 7.0703 7.0703 7.6890 7.6890 8.1326 8.1326 8.2836 8.2836 8.3388 8.3388 9.0617 9.0617 9.1161 9.1161 9.4621 9.4621 9.5981 9.5981 9.9717 9.9717 10.0774 10.0774 12.2302 12.2302 12.3928 12.3928 12.9852 12.9852 13.3059 13.3059 14.2175 14.2175 14.4177 14.4177 14.7893 14.7893 14.9642 14.9642 15.8771 15.8771 15.9773 15.9773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3304-0.0000 ( 6513 PWs) bands (ev): -13.8395 -13.8395 -13.8317 -13.8317 -13.8086 -13.8086 -13.8007 -13.8007 -13.7875 -13.7875 -13.7812 -13.7812 -13.7741 -13.7741 -13.7691 -13.7691 -11.0433 -11.0433 -11.0357 -11.0357 -10.9431 -10.9431 -10.9278 -10.9278 -10.8375 -10.8375 -10.8243 -10.8243 -10.8168 -10.8168 -10.8074 -10.8074 -10.7907 -10.7907 -10.7873 -10.7873 -10.7761 -10.7761 -10.7695 -10.7695 -8.2545 -8.2545 -8.2319 -8.2319 -7.0531 -7.0531 -7.0466 -7.0466 -1.3414 -1.3414 -0.9557 -0.9557 -0.1022 -0.1022 0.4836 0.4836 0.9371 0.9371 1.5154 1.5154 4.5266 4.5266 4.7989 4.7989 5.6402 5.6402 6.0434 6.0434 6.2318 6.2318 6.3047 6.3047 6.5370 6.5370 6.8969 6.8969 7.1100 7.1100 7.9803 7.9803 8.1132 8.1132 8.2955 8.2955 8.8679 8.8679 9.1486 9.1486 9.2411 9.2411 9.5392 9.5392 9.9410 9.9410 10.1217 10.1217 12.0026 12.0026 12.8966 12.8966 13.2509 13.2509 13.7060 13.7060 14.2822 14.2822 14.6101 14.6101 15.0907 15.0907 15.3082 15.3082 15.4822 15.4822 16.1198 16.1198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3304 0.1074 ( 6508 PWs) bands (ev): -13.8387 -13.8387 -13.8330 -13.8330 -13.8065 -13.8065 -13.8023 -13.8023 -13.7869 -13.7869 -13.7822 -13.7822 -13.7734 -13.7734 -13.7692 -13.7692 -11.0417 -11.0417 -11.0379 -11.0379 -10.9409 -10.9409 -10.9288 -10.9288 -10.8365 -10.8365 -10.8255 -10.8255 -10.8175 -10.8175 -10.8094 -10.8094 -10.7895 -10.7895 -10.7879 -10.7879 -10.7738 -10.7738 -10.7703 -10.7703 -8.2503 -8.2503 -8.2362 -8.2362 -7.0519 -7.0519 -7.0479 -7.0479 -1.2635 -1.2635 -1.0772 -1.0772 0.0350 0.0350 0.2998 0.2998 1.1368 1.1368 1.4043 1.4043 4.5842 4.5842 4.7215 4.7215 5.7381 5.7381 5.9578 5.9578 6.2465 6.2465 6.2906 6.2906 6.5498 6.5498 6.6599 6.6599 7.5155 7.5155 7.8913 7.8913 8.1226 8.1226 8.2009 8.2009 8.9150 8.9150 9.0793 9.0793 9.3050 9.3050 9.4544 9.4544 9.9826 9.9826 10.0749 10.0749 12.2613 12.2613 12.7101 12.7101 13.3244 13.3244 13.5375 13.5375 14.3545 14.3545 14.5123 14.5123 15.1171 15.1171 15.2798 15.2798 15.6458 15.6458 15.9638 15.9638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.4956 0.0000 ( 6520 PWs) bands (ev): -13.8343 -13.8343 -13.8288 -13.8288 -13.8139 -13.8139 -13.8107 -13.8107 -13.7818 -13.7818 -13.7798 -13.7798 -13.7724 -13.7724 -13.7724 -13.7724 -11.0353 -11.0353 -11.0252 -11.0252 -10.9744 -10.9744 -10.9647 -10.9647 -10.8348 -10.8348 -10.8231 -10.8231 -10.8130 -10.8130 -10.8128 -10.8128 -10.7866 -10.7866 -10.7806 -10.7806 -10.7683 -10.7683 -10.7652 -10.7652 -7.6220 -7.6220 -7.6217 -7.6217 -7.5922 -7.5922 -7.5912 -7.5912 -0.7625 -0.7625 -0.7605 -0.7605 0.0153 0.0153 0.0164 0.0164 0.7716 0.7716 0.7774 0.7774 4.8564 4.8564 4.8830 4.8830 5.2912 5.2912 5.2995 5.2995 6.3885 6.3885 6.3973 6.3973 7.0142 7.0142 7.0461 7.0461 7.3059 7.3059 7.3063 7.3063 7.9535 7.9535 7.9592 7.9592 9.0908 9.0908 9.1188 9.1188 9.3951 9.3951 9.4312 9.4312 9.6031 9.6031 9.6075 9.6075 12.7528 12.7528 12.8520 12.8520 13.3652 13.3652 13.5629 13.5629 14.4097 14.4097 14.5435 14.5435 15.1788 15.1788 15.4948 15.4948 15.7734 15.7734 16.0436 16.0436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.4956 0.1074 ( 6502 PWs) bands (ev): -13.8332 -13.8332 -13.8305 -13.8305 -13.8127 -13.8127 -13.8111 -13.8111 -13.7816 -13.7816 -13.7806 -13.7806 -13.7723 -13.7723 -13.7722 -13.7722 -11.0335 -11.0335 -11.0284 -11.0284 -10.9710 -10.9710 -10.9660 -10.9660 -10.8326 -10.8326 -10.8266 -10.8266 -10.8135 -10.8135 -10.8134 -10.8134 -10.7847 -10.7847 -10.7820 -10.7820 -10.7670 -10.7670 -10.7653 -10.7653 -7.6207 -7.6207 -7.6205 -7.6205 -7.5932 -7.5932 -7.5927 -7.5927 -0.7605 -0.7605 -0.7594 -0.7594 0.0139 0.0139 0.0144 0.0144 0.7727 0.7727 0.7756 0.7756 4.7852 4.7852 4.7949 4.7949 5.4595 5.4595 5.4610 5.4610 6.2925 6.2925 6.2936 6.2936 7.0439 7.0439 7.0540 7.0540 7.2919 7.2919 7.2943 7.2943 7.9279 7.9279 7.9300 7.9300 9.0877 9.0877 9.0936 9.0936 9.4228 9.4228 9.4275 9.4275 9.6672 9.6672 9.6714 9.6714 12.7852 12.7852 12.8460 12.8460 13.3040 13.3040 13.4048 13.4048 14.5218 14.5218 14.5785 14.5785 15.2241 15.2241 15.3646 15.3646 15.8836 15.8836 15.9955 15.9955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 6486 PWs) bands (ev): -13.8342 -13.8342 -13.8231 -13.8231 -13.8061 -13.8061 -13.7961 -13.7961 -13.7882 -13.7882 -13.7855 -13.7855 -13.7840 -13.7840 -13.7773 -13.7773 -11.0299 -11.0299 -11.0168 -11.0168 -10.9276 -10.9276 -10.9217 -10.9217 -10.8454 -10.8454 -10.8407 -10.8407 -10.8325 -10.8325 -10.8215 -10.8215 -10.7909 -10.7909 -10.7857 -10.7857 -10.7728 -10.7728 -10.7684 -10.7684 -8.3952 -8.3952 -8.3639 -8.3639 -7.0366 -7.0366 -7.0168 -7.0168 -1.4303 -1.4303 -0.9911 -0.9911 0.1700 0.1700 0.3955 0.3955 1.1941 1.1941 1.6262 1.6262 4.7928 4.7928 5.3165 5.3165 5.5904 5.5904 5.6998 5.6998 6.1355 6.1355 6.3924 6.3924 6.6182 6.6182 6.7358 6.7358 7.1012 7.1012 7.3137 7.3137 7.6318 7.6318 8.5722 8.5722 9.3116 9.3116 9.4528 9.4528 9.7793 9.7793 9.9153 9.9153 9.9883 9.9883 10.0299 10.0299 12.6554 12.6554 12.9571 12.9571 13.0476 13.0476 13.4101 13.4101 14.2557 14.2557 14.5718 14.5718 15.1662 15.1662 15.3553 15.3553 15.5561 15.5561 15.9535 15.9535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1074 ( 6482 PWs) bands (ev): -13.8342 -13.8342 -13.8233 -13.8233 -13.8043 -13.8043 -13.7981 -13.7981 -13.7877 -13.7877 -13.7863 -13.7863 -13.7831 -13.7831 -13.7773 -13.7773 -11.0299 -11.0299 -11.0171 -11.0171 -10.9267 -10.9267 -10.9205 -10.9205 -10.8492 -10.8492 -10.8451 -10.8451 -10.8265 -10.8265 -10.8204 -10.8204 -10.7898 -10.7898 -10.7872 -10.7872 -10.7744 -10.7744 -10.7670 -10.7670 -8.3925 -8.3925 -8.3666 -8.3666 -7.0362 -7.0362 -7.0171 -7.0171 -1.3408 -1.3408 -1.1273 -1.1273 0.2591 0.2591 0.3638 0.3638 1.2921 1.2921 1.5100 1.5100 4.8665 4.8665 5.1806 5.1806 5.5907 5.5907 5.6977 5.6977 6.2415 6.2415 6.4111 6.4111 6.5978 6.5978 6.6808 6.6808 7.1067 7.1067 7.2903 7.2903 7.8679 7.8679 8.3226 8.3226 9.3348 9.3348 9.4101 9.4101 9.8490 9.8490 9.9387 9.9387 9.9625 9.9625 10.0148 10.0148 12.7564 12.7564 12.9069 12.9069 13.0880 13.0880 13.3487 13.3487 14.3282 14.3282 14.5285 14.5285 15.1431 15.1431 15.2934 15.2934 15.5491 15.5491 15.9274 15.9274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1652-0.0000 ( 6505 PWs) bands (ev): -13.8411 -13.8411 -13.8304 -13.8304 -13.8101 -13.8101 -13.8005 -13.8005 -13.7876 -13.7876 -13.7809 -13.7809 -13.7724 -13.7724 -13.7697 -13.7697 -11.0444 -11.0444 -11.0364 -11.0364 -10.9465 -10.9465 -10.9282 -10.9282 -10.8335 -10.8335 -10.8270 -10.8270 -10.8169 -10.8169 -10.8115 -10.8115 -10.7904 -10.7904 -10.7869 -10.7869 -10.7733 -10.7733 -10.7701 -10.7701 -8.2473 -8.2473 -8.2183 -8.2183 -7.0446 -7.0446 -7.0279 -7.0279 -1.2869 -1.2869 -0.8923 -0.8923 0.0299 0.0299 0.2818 0.2818 1.0259 1.0259 1.3564 1.3564 4.4719 4.4719 4.8064 4.8064 5.5953 5.5953 5.9859 5.9859 6.2260 6.2260 6.3007 6.3007 6.5496 6.5496 6.8613 6.8613 7.0454 7.0454 7.9716 7.9716 8.1258 8.1258 8.3252 8.3252 8.9885 8.9885 9.1039 9.1039 9.1508 9.1508 9.5251 9.5251 10.0021 10.0021 10.1348 10.1348 12.0284 12.0284 12.8270 12.8270 13.2358 13.2358 13.7194 13.7194 14.2483 14.2483 14.6638 14.6638 15.0188 15.0188 15.4852 15.4852 15.6240 15.6240 16.1900 16.1900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1652 0.1074 ( 6512 PWs) bands (ev): -13.8409 -13.8409 -13.8311 -13.8311 -13.8080 -13.8080 -13.8022 -13.8022 -13.7874 -13.7874 -13.7816 -13.7816 -13.7715 -13.7715 -13.7702 -13.7702 -11.0437 -11.0437 -11.0377 -11.0377 -10.9450 -10.9450 -10.9276 -10.9276 -10.8353 -10.8353 -10.8313 -10.8313 -10.8133 -10.8133 -10.8101 -10.8101 -10.7902 -10.7902 -10.7885 -10.7885 -10.7743 -10.7743 -10.7681 -10.7681 -8.2445 -8.2445 -8.2211 -8.2211 -7.0443 -7.0443 -7.0282 -7.0282 -1.2063 -1.2063 -1.0145 -1.0145 0.1154 0.1154 0.2350 0.2350 1.1090 1.1090 1.2745 1.2745 4.5349 4.5349 4.7225 4.7225 5.6897 5.6897 5.9213 5.9213 6.2009 6.2009 6.2712 6.2712 6.5656 6.5656 6.6625 6.6625 7.4551 7.4551 7.8683 7.8683 8.1314 8.1314 8.2072 8.2072 9.0480 9.0480 9.1455 9.1455 9.1899 9.1899 9.3913 9.3913 10.0241 10.0241 10.0934 10.0934 12.2657 12.2657 12.6788 12.6788 13.2908 13.2908 13.5556 13.5556 14.3320 14.3320 14.5229 14.5229 15.1523 15.1523 15.3691 15.3691 15.7707 15.7707 16.0463 16.0464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3304-0.0000 ( 6530 PWs) bands (ev): -13.8460 -13.8460 -13.8366 -13.8366 -13.8198 -13.8198 -13.8145 -13.8145 -13.7779 -13.7779 -13.7731 -13.7731 -13.7633 -13.7633 -13.7610 -13.7610 -11.0580 -11.0580 -11.0483 -11.0483 -10.9850 -10.9850 -10.9666 -10.9666 -10.8199 -10.8199 -10.8125 -10.8125 -10.7938 -10.7938 -10.7911 -10.7911 -10.7878 -10.7878 -10.7793 -10.7793 -10.7710 -10.7710 -10.7665 -10.7665 -7.8684 -7.8684 -7.8461 -7.8461 -7.1385 -7.1385 -7.1289 -7.1289 -0.9001 -0.9001 -0.6709 -0.6709 -0.2438 -0.2438 0.1108 0.1108 0.4564 0.4564 0.7485 0.7485 4.5016 4.5016 4.5952 4.5952 5.3574 5.3574 5.4756 5.4756 5.8912 5.8912 6.6190 6.6190 6.8833 6.8833 7.0906 7.0906 7.4569 7.4569 7.7743 7.7743 8.5231 8.5231 8.5537 8.5537 8.5919 8.5919 8.6267 8.6267 8.8297 8.8297 9.1895 9.1895 9.2062 9.2062 9.6256 9.6256 12.1190 12.1190 12.5308 12.5308 12.8360 12.8360 13.9187 13.9187 14.2595 14.2595 14.6403 14.6403 14.7551 14.7551 15.5145 15.5145 15.9349 15.9349 16.1907 16.1907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3304 0.1074 ( 6524 PWs) bands (ev): -13.8456 -13.8456 -13.8377 -13.8377 -13.8181 -13.8181 -13.8154 -13.8154 -13.7778 -13.7778 -13.7737 -13.7737 -13.7627 -13.7627 -13.7612 -13.7612 -11.0566 -11.0566 -11.0513 -11.0513 -10.9830 -10.9830 -10.9659 -10.9659 -10.8206 -10.8206 -10.8148 -10.8148 -10.7941 -10.7941 -10.7917 -10.7917 -10.7859 -10.7859 -10.7823 -10.7823 -10.7688 -10.7688 -10.7651 -10.7651 -7.8656 -7.8656 -7.8490 -7.8490 -7.1376 -7.1376 -7.1298 -7.1298 -0.8524 -0.8524 -0.7414 -0.7414 -0.1633 -0.1633 -0.0011 -0.0011 0.5630 0.5630 0.6975 0.6975 4.4854 4.4854 4.5538 4.5538 5.4704 5.4704 5.6430 5.6430 5.7879 5.7879 6.2422 6.2422 7.0460 7.0460 7.3224 7.3224 7.4166 7.4166 7.6744 7.6744 8.5191 8.5191 8.5522 8.5522 8.5812 8.5812 8.6885 8.6885 8.8104 8.8104 8.9853 8.9853 9.4294 9.4294 9.5962 9.5962 12.1945 12.1945 12.4441 12.4441 12.9629 12.9629 13.5309 13.5309 14.3630 14.3630 14.5548 14.5548 15.0378 15.0378 15.3575 15.3575 16.0536 16.0536 16.2477 16.2477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4956 0.0000 ( 6546 PWs) bands (ev): -13.8441 -13.8441 -13.8381 -13.8381 -13.8251 -13.8251 -13.8227 -13.8227 -13.7717 -13.7717 -13.7695 -13.7695 -13.7613 -13.7613 -13.7603 -13.7603 -11.0575 -11.0575 -11.0430 -11.0430 -11.0065 -11.0065 -10.9937 -10.9937 -10.8169 -10.8169 -10.8068 -10.8068 -10.7936 -10.7936 -10.7869 -10.7869 -10.7822 -10.7822 -10.7720 -10.7720 -10.7630 -10.7630 -10.7617 -10.7617 -7.4422 -7.4422 -7.4385 -7.4385 -7.4116 -7.4116 -7.4089 -7.4089 -0.5140 -0.5140 -0.5119 -0.5119 -0.2427 -0.2427 -0.2358 -0.2358 0.2289 0.2289 0.2413 0.2413 4.6677 4.6677 4.6979 4.6979 5.2470 5.2470 5.2572 5.2572 5.9766 5.9766 6.0655 6.0655 6.9357 6.9357 7.2353 7.2353 7.8684 7.8684 7.9961 7.9961 8.2283 8.2283 8.2510 8.2510 8.6086 8.6086 8.6140 8.6140 8.8335 8.8335 8.8340 8.8340 9.1883 9.1883 9.2011 9.2011 12.1329 12.1329 12.2367 12.2367 13.4634 13.4634 13.5572 13.5572 14.0790 14.0790 14.4720 14.4720 14.7624 14.7624 15.0618 15.0618 16.2877 16.2877 16.3636 16.3636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4956 0.1074 ( 6536 PWs) bands (ev): -13.8429 -13.8429 -13.8400 -13.8400 -13.8240 -13.8240 -13.8229 -13.8229 -13.7715 -13.7715 -13.7704 -13.7704 -13.7608 -13.7608 -13.7603 -13.7603 -11.0554 -11.0554 -11.0484 -11.0484 -11.0012 -11.0012 -10.9945 -10.9945 -10.8165 -10.8165 -10.8108 -10.8108 -10.7920 -10.7920 -10.7888 -10.7888 -10.7796 -10.7796 -10.7758 -10.7758 -10.7612 -10.7612 -10.7597 -10.7597 -7.4405 -7.4405 -7.4386 -7.4386 -7.4117 -7.4117 -7.4103 -7.4103 -0.5109 -0.5109 -0.5099 -0.5099 -0.2473 -0.2473 -0.2439 -0.2439 0.2372 0.2372 0.2433 0.2433 4.6329 4.6329 4.6464 4.6464 5.2492 5.2492 5.2572 5.2572 6.1406 6.1406 6.2036 6.2036 6.8866 6.8866 7.0493 7.0493 7.8738 7.8738 7.9341 7.9341 8.2172 8.2172 8.2248 8.2248 8.5765 8.5765 8.5799 8.5799 8.7859 8.7859 8.7904 8.7904 9.3458 9.3458 9.3569 9.3569 12.2380 12.2380 12.3071 12.3071 13.1676 13.1676 13.2423 13.2423 14.2511 14.2511 14.3840 14.3840 15.0555 15.0555 15.1473 15.1473 16.3327 16.3327 16.3761 16.3761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 6512 PWs) bands (ev): -13.8225 -13.8225 -13.8225 -13.8225 -13.8053 -13.8053 -13.8053 -13.8053 -13.7906 -13.7906 -13.7906 -13.7906 -13.7804 -13.7804 -13.7804 -13.7804 -10.9948 -10.9948 -10.9948 -10.9948 -10.9818 -10.9818 -10.9818 -10.9818 -10.8407 -10.8407 -10.8407 -10.8407 -10.8317 -10.8317 -10.8317 -10.8317 -10.7823 -10.7823 -10.7823 -10.7823 -10.7645 -10.7645 -10.7645 -10.7645 -7.6827 -7.6827 -7.6827 -7.6827 -7.6554 -7.6554 -7.6554 -7.6554 -0.6733 -0.6733 -0.6733 -0.6733 0.1041 0.1041 0.1041 0.1041 0.8130 0.8130 0.8130 0.8130 5.2666 5.2666 5.2666 5.2666 5.6979 5.6979 5.6979 5.6979 6.2165 6.2165 6.2165 6.2165 6.3703 6.3703 6.3703 6.3703 6.7086 6.7086 6.7086 6.7086 8.0128 8.0128 8.0128 8.0128 9.2135 9.2135 9.2135 9.2135 10.1029 10.1029 10.1029 10.1029 10.1881 10.1881 10.1881 10.1881 12.6354 12.6354 12.6354 12.6354 13.6934 13.6934 13.6934 13.6934 14.2494 14.2494 14.2494 14.2494 15.5757 15.5757 15.5757 15.5757 15.9593 15.9593 15.9593 15.9593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1074 ( 6506 PWs) bands (ev): -13.8263 -13.8263 -13.8168 -13.8168 -13.8063 -13.8063 -13.8057 -13.8057 -13.7947 -13.7947 -13.7864 -13.7864 -13.7812 -13.7812 -13.7801 -13.7801 -10.9992 -10.9992 -10.9896 -10.9896 -10.9896 -10.9896 -10.9736 -10.9736 -10.8478 -10.8478 -10.8421 -10.8421 -10.8308 -10.8308 -10.8248 -10.8248 -10.7832 -10.7832 -10.7811 -10.7811 -10.7678 -10.7678 -10.7619 -10.7619 -7.6827 -7.6827 -7.6798 -7.6798 -7.6589 -7.6589 -7.6549 -7.6549 -0.6697 -0.6697 -0.6666 -0.6666 0.0918 0.0918 0.0923 0.0923 0.8188 0.8188 0.8210 0.8210 5.1564 5.1564 5.3335 5.3335 5.7061 5.7061 5.9270 5.9270 6.1120 6.1120 6.1773 6.1773 6.3311 6.3311 6.4540 6.4540 6.6033 6.6033 6.6319 6.6319 8.0805 8.0805 8.0911 8.0911 9.1636 9.1636 9.1959 9.1959 10.0707 10.0707 10.0933 10.0933 10.1930 10.1930 10.2246 10.2246 12.5538 12.5538 12.7585 12.7585 13.6335 13.6335 13.7349 13.7349 14.2105 14.2105 14.2735 14.2735 15.5706 15.5706 15.6287 15.6287 15.8843 15.8843 15.9199 15.9199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1652 0.0000 ( 6514 PWs) bands (ev): -13.8383 -13.8383 -13.8258 -13.8258 -13.8158 -13.8158 -13.8100 -13.8100 -13.7813 -13.7813 -13.7774 -13.7774 -13.7749 -13.7749 -13.7719 -13.7719 -11.0316 -11.0316 -11.0313 -11.0313 -10.9839 -10.9839 -10.9608 -10.9608 -10.8289 -10.8289 -10.8250 -10.8250 -10.8177 -10.8177 -10.8161 -10.8161 -10.7837 -10.7837 -10.7818 -10.7818 -10.7661 -10.7661 -10.7644 -10.7644 -7.6171 -7.6171 -7.5915 -7.5915 -7.5773 -7.5773 -7.5699 -7.5699 -0.5835 -0.5835 -0.5811 -0.5811 0.0032 0.0032 0.0043 0.0043 0.5930 0.5930 0.5945 0.5945 4.7395 4.7395 4.9016 4.9016 5.2137 5.2137 5.2853 5.2853 6.3377 6.3377 6.4135 6.4135 6.9652 6.9652 7.0246 7.0246 7.2702 7.2702 7.3259 7.3259 7.9161 7.9161 7.9662 7.9662 9.0493 9.0493 9.0662 9.0662 9.4834 9.4834 9.4952 9.4952 9.6249 9.6249 9.6275 9.6275 12.7111 12.7111 12.8662 12.8662 13.2384 13.2384 13.6604 13.6604 14.5096 14.5096 14.5305 14.5305 15.1312 15.1312 15.5508 15.5508 15.8999 15.8999 16.0801 16.0801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1652 0.1074 ( 6510 PWs) bands (ev): -13.8386 -13.8386 -13.8256 -13.8256 -13.8152 -13.8152 -13.8103 -13.8103 -13.7825 -13.7825 -13.7769 -13.7769 -13.7748 -13.7748 -13.7716 -13.7716 -11.0326 -11.0326 -11.0315 -11.0315 -10.9834 -10.9834 -10.9588 -10.9588 -10.8322 -10.8322 -10.8300 -10.8300 -10.8155 -10.8155 -10.8110 -10.8110 -10.7844 -10.7844 -10.7824 -10.7824 -10.7678 -10.7678 -10.7619 -10.7619 -7.6163 -7.6163 -7.5885 -7.5885 -7.5804 -7.5804 -7.5705 -7.5705 -0.5829 -0.5829 -0.5783 -0.5783 -0.0011 -0.0011 0.0067 0.0067 0.5889 0.5889 0.5953 0.5953 4.6827 4.6827 4.8063 4.8063 5.3743 5.3743 5.4703 5.4703 6.2025 6.2025 6.2568 6.2568 7.0314 7.0314 7.0832 7.0832 7.2399 7.2399 7.3246 7.3246 7.8920 7.8920 7.9369 7.9369 9.0595 9.0595 9.0995 9.0995 9.3791 9.3791 9.4326 9.4326 9.7342 9.7342 9.7631 9.7631 12.6405 12.6405 12.8311 12.8311 13.2778 13.2778 13.5426 13.5426 14.4817 14.4817 14.7098 14.7098 15.1852 15.1852 15.4184 15.4184 15.9403 15.9403 16.0751 16.0752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3304 0.0000 ( 6524 PWs) bands (ev): -13.8465 -13.8465 -13.8354 -13.8354 -13.8252 -13.8252 -13.8236 -13.8236 -13.7713 -13.7713 -13.7680 -13.7680 -13.7619 -13.7619 -13.7614 -13.7614 -11.0554 -11.0554 -11.0456 -11.0456 -11.0116 -11.0116 -10.9907 -10.9907 -10.8136 -10.8136 -10.8122 -10.8122 -10.7925 -10.7925 -10.7873 -10.7873 -10.7807 -10.7807 -10.7732 -10.7732 -10.7628 -10.7628 -10.7602 -10.7602 -7.4455 -7.4455 -7.4185 -7.4185 -7.4086 -7.4086 -7.4032 -7.4032 -0.4180 -0.4180 -0.4118 -0.4118 -0.2368 -0.2368 -0.2330 -0.2330 0.1266 0.1266 0.1337 0.1337 4.6411 4.6411 4.6746 4.6746 5.1933 5.1933 5.2399 5.2399 6.0196 6.0196 6.0837 6.0837 6.9730 6.9730 7.1828 7.1828 7.8216 7.8216 7.9397 7.9397 8.2596 8.2596 8.2642 8.2642 8.5756 8.5756 8.5936 8.5936 8.8350 8.8350 8.8375 8.8375 9.2537 9.2537 9.2731 9.2731 12.0682 12.0682 12.2001 12.2001 13.4653 13.4653 13.4834 13.4834 14.3434 14.3434 14.3438 14.3438 14.8799 14.8799 14.9766 14.9766 16.2816 16.2816 16.3893 16.3893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3304 0.1074 ( 6528 PWs) bands (ev): -13.8464 -13.8464 -13.8360 -13.8360 -13.8249 -13.8249 -13.8232 -13.8232 -13.7717 -13.7717 -13.7684 -13.7684 -13.7616 -13.7616 -13.7612 -13.7612 -11.0556 -11.0556 -11.0475 -11.0475 -11.0106 -11.0106 -10.9884 -10.9884 -10.8163 -10.8163 -10.8122 -10.8122 -10.7920 -10.7920 -10.7881 -10.7881 -10.7811 -10.7811 -10.7746 -10.7746 -10.7621 -10.7621 -10.7574 -10.7574 -7.4448 -7.4448 -7.4169 -7.4169 -7.4092 -7.4092 -7.4049 -7.4049 -0.4219 -0.4219 -0.4052 -0.4052 -0.2535 -0.2535 -0.2234 -0.2234 0.1252 0.1252 0.1418 0.1418 4.5706 4.5706 4.6492 4.6492 5.2029 5.2029 5.3060 5.3060 6.0949 6.0949 6.2193 6.2193 6.8635 6.8635 7.0107 7.0107 7.8751 7.8751 8.0673 8.0673 8.1829 8.1829 8.2188 8.2188 8.5716 8.5716 8.6058 8.6058 8.7201 8.7201 8.7496 8.7496 9.3598 9.3598 9.4280 9.4280 12.0782 12.0782 12.3783 12.3783 13.0451 13.0451 13.3866 13.3866 14.2468 14.2468 14.4682 14.4682 15.0605 15.0605 15.1455 15.1455 16.3222 16.3222 16.3904 16.3904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4956 0.0000 ( 6560 PWs) bands (ev): -13.8455 -13.8455 -13.8362 -13.8362 -13.8349 -13.8349 -13.8294 -13.8294 -13.7643 -13.7643 -13.7612 -13.7612 -13.7612 -13.7612 -13.7610 -13.7610 -11.0539 -11.0539 -11.0338 -11.0338 -11.0321 -11.0321 -11.0236 -11.0236 -10.8081 -10.8081 -10.8016 -10.8016 -10.7991 -10.7991 -10.7860 -10.7860 -10.7709 -10.7709 -10.7603 -10.7603 -10.7559 -10.7559 -10.7556 -10.7556 -7.3429 -7.3429 -7.3328 -7.3328 -7.3232 -7.3232 -7.3143 -7.3143 -0.4873 -0.4873 -0.4752 -0.4752 -0.2167 -0.2167 -0.2154 -0.2154 -0.1252 -0.1252 -0.1102 -0.1102 4.8515 4.8515 4.9335 4.9335 5.2457 5.2457 5.3411 5.3411 5.8925 5.8925 5.9346 5.9346 6.3107 6.3107 6.6005 6.6005 7.5806 7.5806 7.7203 7.7203 8.6507 8.6507 8.6555 8.6555 8.6968 8.6968 8.6982 8.6982 8.7034 8.7034 8.7132 8.7132 9.4271 9.4271 9.4663 9.4663 11.2890 11.2890 11.4322 11.4322 13.7276 13.7276 13.9921 13.9921 14.1124 14.1124 14.1767 14.1767 14.4935 14.4935 14.8340 14.8340 16.5519 16.5519 16.7079 16.7079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4956 0.1074 ( 6544 PWs) bands (ev): -13.8442 -13.8442 -13.8405 -13.8405 -13.8314 -13.8314 -13.8297 -13.8297 -13.7645 -13.7645 -13.7634 -13.7634 -13.7602 -13.7602 -13.7597 -13.7597 -11.0532 -11.0532 -11.0447 -11.0447 -11.0251 -11.0251 -11.0191 -11.0191 -10.8092 -10.8092 -10.8046 -10.8046 -10.7953 -10.7953 -10.7897 -10.7897 -10.7686 -10.7686 -10.7650 -10.7650 -10.7537 -10.7537 -10.7524 -10.7524 -7.3404 -7.3404 -7.3354 -7.3354 -7.3210 -7.3210 -7.3165 -7.3165 -0.4480 -0.4480 -0.4375 -0.4375 -0.3194 -0.3194 -0.3116 -0.3116 -0.0571 -0.0571 -0.0524 -0.0524 4.9420 4.9420 4.9897 4.9897 5.1514 5.1514 5.1941 5.1941 5.7695 5.7695 5.8227 5.8227 6.6299 6.6299 6.7536 6.7536 7.7396 7.7396 7.8421 7.8421 8.3786 8.3786 8.4074 8.4074 8.6974 8.6974 8.6976 8.6976 8.7004 8.7004 8.7014 8.7014 9.3384 9.3384 9.3613 9.3613 11.7379 11.7379 11.8519 11.8519 13.0330 13.0330 13.1907 13.1907 14.2496 14.2496 14.3022 14.3022 15.0884 15.0884 15.1217 15.1217 16.5411 16.5411 16.6417 16.6418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5775 ev ! total energy = -790.64449525 Ry Harris-Foulkes estimate = -790.64449526 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -249.20592142 Ry hartree contribution = 187.77374709 Ry xc contribution = -169.20104943 Ry ewald contribution = -560.01127148 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Bi2SO2.save init_run : 3.04s CPU 3.25s WALL ( 1 calls) electrons : 124.96s CPU 128.77s WALL ( 1 calls) Called by init_run: wfcinit : 2.44s CPU 2.51s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 106.80s CPU 108.31s WALL ( 12 calls) sum_band : 15.76s CPU 16.97s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.11s WALL ( 13 calls) newd : 2.28s CPU 3.44s WALL ( 13 calls) mix_rho : 0.07s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.36s WALL ( 800 calls) cegterg : 101.77s CPU 103.15s WALL ( 384 calls) Called by sum_band: sum_band:bec : 2.97s CPU 2.97s WALL ( 384 calls) addusdens : 1.43s CPU 2.51s WALL ( 12 calls) Called by *egterg: h_psi : 51.35s CPU 52.15s WALL ( 1606 calls) s_psi : 6.69s CPU 6.72s WALL ( 1606 calls) g_psi : 0.14s CPU 0.16s WALL ( 1190 calls) cdiaghg : 30.21s CPU 30.42s WALL ( 1574 calls) cegterg:over : 5.32s CPU 5.35s WALL ( 1190 calls) cegterg:upda : 4.12s CPU 4.33s WALL ( 1190 calls) cegterg:last : 1.67s CPU 1.72s WALL ( 384 calls) cdiaghg:chol : 1.94s CPU 1.85s WALL ( 1574 calls) cdiaghg:inve : 1.38s CPU 1.37s WALL ( 1574 calls) cdiaghg:para : 2.31s CPU 2.46s WALL ( 3148 calls) Called by h_psi: h_psi:vloc : 36.36s CPU 37.22s WALL ( 1606 calls) h_psi:vnl : 14.70s CPU 14.62s WALL ( 1606 calls) add_vuspsi : 7.70s CPU 7.66s WALL ( 1606 calls) General routines calbec : 9.70s CPU 9.63s WALL ( 1990 calls) fft : 0.26s CPU 0.26s WALL ( 387 calls) ffts : 0.00s CPU 0.02s WALL ( 100 calls) fftw : 38.48s CPU 39.45s WALL ( 552256 calls) interpolate : 0.08s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 18.09s CPU 18.52s WALL ( 552743 calls) PWSCF : 2m14.36s CPU 2m20.32s WALL This run was terminated on: 14:25:30 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=