Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:15:50 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 61 17 2628 2628 376 Max 62 62 18 2635 2635 381 Sum 4459 4459 1227 189515 189515 27239 bravais-lattice index = 14 lattice parameter (alat) = 15.7588 a.u. unit-cell volume = 1961.2419 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 15.758803 celldm(2)= 0.706191 celldm(3)= 0.709651 celldm(4)= 0.004959 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 0.706191 0.000000 ) a(3) = ( 0.000000 0.003519 0.709642 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.416047 -0.007022 ) b(3) = ( 0.000000 0.000000 1.409161 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3522904), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.7045807), wk = 0.0208333 k( 4) = ( 0.0000000 0.3540118 -0.0017555), wk = 0.0416667 k( 5) = ( 0.0000000 0.3540118 0.3505349), wk = 0.0416667 k( 6) = ( 0.0000000 0.3540118 -0.7063362), wk = 0.0416667 k( 7) = ( 0.0000000 0.3540118 -0.3540459), wk = 0.0416667 k( 8) = ( 0.0000000 -0.7080237 0.0035110), wk = 0.0208333 k( 9) = ( 0.0000000 -0.7080237 0.3558014), wk = 0.0416667 k( 10) = ( 0.0000000 -0.7080237 -0.7010697), wk = 0.0208333 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 -0.0000000 0.3522904), wk = 0.0833333 k( 13) = ( 0.3333333 -0.0000000 -0.7045807), wk = 0.0416667 k( 14) = ( 0.3333333 0.3540118 -0.0017555), wk = 0.0833333 k( 15) = ( 0.3333333 0.3540118 0.3505349), wk = 0.0833333 k( 16) = ( 0.3333333 0.3540118 -0.7063362), wk = 0.0833333 k( 17) = ( 0.3333333 0.3540118 -0.3540459), wk = 0.0833333 k( 18) = ( 0.3333333 -0.7080237 0.0035110), wk = 0.0416667 k( 19) = ( 0.3333333 -0.7080237 0.3558014), wk = 0.0833333 k( 20) = ( 0.3333333 -0.7080237 -0.7010697), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0416667 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0833333 k( 13) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0416667 k( 14) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0833333 k( 15) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 16) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0833333 k( 17) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0833333 k( 18) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0416667 k( 19) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0833333 k( 20) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0416667 Dense grid: 189515 G-vectors FFT dimensions: ( 90, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.20 Mb ( 666, 216) NL pseudopotentials 2.24 Mb ( 333, 440) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2631) G-vector shells 0.02 Mb ( 2600) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.78 Mb ( 666, 864) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 2.90 Mb ( 440, 2, 216) Arrays for rho mixing 0.70 Mb ( 5760, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 179.92259, renormalised to 180.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 109.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 47.6 secs total energy = -1636.50098519 Ry Harris-Foulkes estimate = -1640.51721966 Ry estimated scf accuracy < 5.21254756 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 3.6 total cpu time spent up to now is 83.8 secs total energy = -1634.82935182 Ry Harris-Foulkes estimate = -1654.29692022 Ry estimated scf accuracy < 95.83856067 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 3.8 total cpu time spent up to now is 117.8 secs total energy = -1636.61853650 Ry Harris-Foulkes estimate = -1643.03520359 Ry estimated scf accuracy < 51.40491480 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 2.0 total cpu time spent up to now is 142.1 secs total energy = -1639.01690799 Ry Harris-Foulkes estimate = -1640.90724379 Ry estimated scf accuracy < 54.38259445 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 1.0 total cpu time spent up to now is 163.2 secs total energy = -1639.65727946 Ry Harris-Foulkes estimate = -1639.73724013 Ry estimated scf accuracy < 0.52038033 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 2.1 total cpu time spent up to now is 187.8 secs total energy = -1639.71061245 Ry Harris-Foulkes estimate = -1639.81991814 Ry estimated scf accuracy < 10.31360960 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 209.0 secs total energy = -1639.78856583 Ry Harris-Foulkes estimate = -1639.75139081 Ry estimated scf accuracy < 2.71942504 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 230.4 secs total energy = -1639.57938470 Ry Harris-Foulkes estimate = -1639.84167783 Ry estimated scf accuracy < 14.27849212 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 251.6 secs total energy = -1639.70679649 Ry Harris-Foulkes estimate = -1639.70986379 Ry estimated scf accuracy < 0.22463142 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.2 total cpu time spent up to now is 273.1 secs total energy = -1639.68410494 Ry Harris-Foulkes estimate = -1639.70887737 Ry estimated scf accuracy < 0.37984168 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 295.1 secs total energy = -1639.72501780 Ry Harris-Foulkes estimate = -1639.74345426 Ry estimated scf accuracy < 2.68539978 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 318.0 secs total energy = -1639.72756694 Ry Harris-Foulkes estimate = -1639.72647478 Ry estimated scf accuracy < 1.99827077 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 339.4 secs total energy = -1639.67613086 Ry Harris-Foulkes estimate = -1639.72793852 Ry estimated scf accuracy < 2.06651397 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 360.8 secs total energy = -1639.68182679 Ry Harris-Foulkes estimate = -1639.71252975 Ry estimated scf accuracy < 0.13895302 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-05, avg # of iterations = 2.0 total cpu time spent up to now is 384.0 secs total energy = -1639.68682240 Ry Harris-Foulkes estimate = -1639.71372288 Ry estimated scf accuracy < 0.20222644 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-05, avg # of iterations = 1.0 total cpu time spent up to now is 405.3 secs total energy = -1639.69732719 Ry Harris-Foulkes estimate = -1639.70279379 Ry estimated scf accuracy < 0.18187091 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-05, avg # of iterations = 1.0 total cpu time spent up to now is 426.6 secs total energy = -1639.69361794 Ry Harris-Foulkes estimate = -1639.70141624 Ry estimated scf accuracy < 0.02437672 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 3.0 total cpu time spent up to now is 452.8 secs total energy = -1639.68507320 Ry Harris-Foulkes estimate = -1639.70972089 Ry estimated scf accuracy < 0.47591419 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 1.8 total cpu time spent up to now is 475.2 secs total energy = -1639.69809719 Ry Harris-Foulkes estimate = -1639.70032479 Ry estimated scf accuracy < 0.01961207 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 1.1 total cpu time spent up to now is 496.6 secs total energy = -1639.69705809 Ry Harris-Foulkes estimate = -1639.69988704 Ry estimated scf accuracy < 0.07754991 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 1.0 total cpu time spent up to now is 517.8 secs total energy = -1639.69767283 Ry Harris-Foulkes estimate = -1639.70058726 Ry estimated scf accuracy < 0.12773170 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 1.5 total cpu time spent up to now is 539.8 secs total energy = -1639.69885247 Ry Harris-Foulkes estimate = -1639.69913457 Ry estimated scf accuracy < 0.00100130 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-07, avg # of iterations = 5.0 total cpu time spent up to now is 568.3 secs total energy = -1639.69894956 Ry Harris-Foulkes estimate = -1639.69901683 Ry estimated scf accuracy < 0.00029680 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 1.6 total cpu time spent up to now is 592.2 secs total energy = -1639.69896713 Ry Harris-Foulkes estimate = -1639.69901562 Ry estimated scf accuracy < 0.00020729 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 615.2 secs total energy = -1639.69898123 Ry Harris-Foulkes estimate = -1639.69899675 Ry estimated scf accuracy < 0.00017463 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 636.2 secs total energy = -1639.69898871 Ry Harris-Foulkes estimate = -1639.69899078 Ry estimated scf accuracy < 0.00002644 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 657.4 secs total energy = -1639.69898923 Ry Harris-Foulkes estimate = -1639.69899051 Ry estimated scf accuracy < 0.00000700 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-09, avg # of iterations = 1.0 total cpu time spent up to now is 678.5 secs total energy = -1639.69898979 Ry Harris-Foulkes estimate = -1639.69898987 Ry estimated scf accuracy < 0.00000036 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 1.1 total cpu time spent up to now is 699.5 secs total energy = -1639.69898979 Ry Harris-Foulkes estimate = -1639.69898986 Ry estimated scf accuracy < 0.00000033 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 1.0 total cpu time spent up to now is 722.3 secs total energy = -1639.69898978 Ry Harris-Foulkes estimate = -1639.69898988 Ry estimated scf accuracy < 0.00000338 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 1.0 total cpu time spent up to now is 743.5 secs total energy = -1639.69898982 Ry Harris-Foulkes estimate = -1639.69898985 Ry estimated scf accuracy < 0.00000125 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 1.0 total cpu time spent up to now is 764.7 secs total energy = -1639.69898983 Ry Harris-Foulkes estimate = -1639.69898984 Ry estimated scf accuracy < 0.00000019 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 1.0 total cpu time spent up to now is 786.0 secs total energy = -1639.69898984 Ry Harris-Foulkes estimate = -1639.69898984 Ry estimated scf accuracy < 0.00000001 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-12, avg # of iterations = 1.0 total cpu time spent up to now is 807.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23689 PWs) bands (ev): -71.8909 -71.8909 -71.8897 -71.8897 -71.5847 -71.5847 -71.5835 -71.5835 -41.7116 -41.7116 -41.7110 -41.7110 -41.3994 -41.3994 -41.3988 -41.3988 -40.5911 -40.5911 -40.5901 -40.5901 -40.3458 -40.3458 -40.3449 -40.3449 -40.2651 -40.2651 -40.2643 -40.2643 -40.0861 -40.0861 -40.0854 -40.0854 -23.2233 -23.2233 -23.2175 -23.2175 -22.1376 -22.1376 -22.1146 -22.1146 -17.4251 -17.4251 -17.3716 -17.3716 -17.0894 -17.0894 -17.0453 -17.0453 -17.0204 -17.0204 -17.0029 -17.0029 -16.8973 -16.8973 -16.8816 -16.8816 -16.8797 -16.8797 -16.8369 -16.8369 -16.7339 -16.7339 -16.6508 -16.6508 -6.9720 -6.9720 -6.9332 -6.9332 -6.7453 -6.7453 -6.6941 -6.6941 -6.6525 -6.6525 -6.6414 -6.6414 -5.9057 -5.9057 -5.8612 -5.8612 -5.6776 -5.6776 -5.6286 -5.6286 -5.6017 -5.6017 -5.5598 -5.5598 -1.0700 -1.0700 -0.7162 -0.7162 0.2113 0.2113 0.2204 0.2204 0.2293 0.2293 0.4059 0.4059 0.4181 0.4181 0.4291 0.4291 0.5729 0.5729 0.6062 0.6062 0.6545 0.6545 0.8352 0.8352 0.8794 0.8794 0.8924 0.8924 1.1425 1.1425 1.2486 1.2486 1.2714 1.2714 1.3661 1.3661 1.4931 1.4931 1.6921 1.6921 1.7854 1.7854 1.7914 1.7914 1.8516 1.8516 1.9769 1.9769 1.9789 1.9789 2.0465 2.0465 2.0775 2.0775 2.1631 2.1631 2.3087 2.3087 2.3201 2.3201 2.3874 2.3874 2.4501 2.4501 2.4622 2.4622 2.5712 2.5712 2.6304 2.6304 2.6653 2.6653 6.4581 6.4581 6.5291 6.5291 6.5804 6.5804 6.5996 6.5996 6.6210 6.6210 6.7195 6.7195 6.8977 6.8977 6.9584 6.9584 6.9873 6.9873 7.0570 7.0570 7.0762 7.0762 7.1170 7.1170 7.2229 7.2229 7.2336 7.2336 7.2481 7.2481 7.5345 7.5345 7.5484 7.5484 8.3089 8.3089 8.4939 8.4939 8.9555 8.9555 9.4811 9.4811 11.0507 11.0507 11.5906 11.5906 12.1110 12.1110 12.4376 12.4376 12.7046 12.7046 12.8163 12.8163 12.9645 12.9645 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9219 0.9219 0.5855 0.5855 0.0084 0.0084 0.0020 0.0020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3523 ( 23717 PWs) bands (ev): -71.8913 -71.8913 -71.8904 -71.8904 -71.5851 -71.5851 -71.5842 -71.5842 -41.7116 -41.7116 -41.7110 -41.7110 -41.3994 -41.3994 -41.3988 -41.3988 -40.5912 -40.5912 -40.5901 -40.5901 -40.3458 -40.3458 -40.3449 -40.3449 -40.2652 -40.2652 -40.2644 -40.2644 -40.0861 -40.0861 -40.0854 -40.0854 -23.2225 -23.2225 -23.2170 -23.2170 -22.1374 -22.1374 -22.1146 -22.1146 -17.4077 -17.4077 -17.3476 -17.3476 -17.1243 -17.1243 -17.0666 -17.0666 -17.0274 -17.0274 -16.9754 -16.9754 -16.9253 -16.9253 -16.9102 -16.9102 -16.8641 -16.8641 -16.8109 -16.8109 -16.7267 -16.7267 -16.6612 -16.6612 -6.9641 -6.9641 -6.9275 -6.9275 -6.7368 -6.7368 -6.6895 -6.6895 -6.6390 -6.6390 -6.6293 -6.6293 -5.8991 -5.8991 -5.8550 -5.8550 -5.6704 -5.6704 -5.6209 -5.6209 -5.6005 -5.6005 -5.5601 -5.5601 -0.9164 -0.9164 -0.5745 -0.5745 -0.0271 -0.0271 0.1654 0.1654 0.2453 0.2453 0.3128 0.3128 0.4251 0.4251 0.5195 0.5195 0.5503 0.5503 0.6829 0.6829 0.8019 0.8019 0.8118 0.8118 0.8943 0.8943 1.0066 1.0066 1.0695 1.0695 1.1371 1.1371 1.1713 1.1713 1.3753 1.3753 1.4014 1.4014 1.7470 1.7470 1.7754 1.7754 1.7987 1.7987 1.8903 1.8903 1.9453 1.9453 1.9887 1.9887 1.9989 1.9989 2.1001 2.1001 2.1176 2.1176 2.1448 2.1448 2.1521 2.1521 2.3198 2.3198 2.4153 2.4153 2.4447 2.4447 2.4780 2.4780 2.6451 2.6451 2.6633 2.6633 6.5275 6.5275 6.6055 6.6055 6.6466 6.6466 6.6893 6.6893 6.7020 6.7020 6.7560 6.7560 6.8620 6.8620 6.9019 6.9019 6.9685 6.9685 7.0107 7.0107 7.0302 7.0302 7.0789 7.0789 7.2720 7.2720 7.3111 7.3111 7.3315 7.3315 7.5716 7.5716 7.6571 7.6571 8.3251 8.3251 8.4180 8.4180 8.8082 8.8082 9.6226 9.6226 11.1856 11.1856 11.7127 11.7127 11.9248 11.9248 12.5659 12.5659 12.6744 12.6744 12.7891 12.7891 13.0418 13.0418 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9987 0.9987 0.8488 0.8488 0.2021 0.2021 0.0567 0.0567 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7046 ( 23708 PWs) bands (ev): -71.8908 -71.8908 -71.8905 -71.8905 -71.5846 -71.5846 -71.5843 -71.5843 -41.7116 -41.7116 -41.7110 -41.7110 -41.3994 -41.3994 -41.3988 -41.3988 -40.5912 -40.5912 -40.5901 -40.5901 -40.3458 -40.3458 -40.3449 -40.3449 -40.2652 -40.2652 -40.2644 -40.2644 -40.0862 -40.0862 -40.0853 -40.0853 -23.2218 -23.2218 -23.2166 -23.2166 -22.1371 -22.1371 -22.1146 -22.1146 -17.3866 -17.3866 -17.3193 -17.3193 -17.1603 -17.1603 -17.0771 -17.0771 -17.0392 -17.0392 -16.9611 -16.9611 -16.9574 -16.9574 -16.9160 -16.9160 -16.8541 -16.8541 -16.7977 -16.7977 -16.7158 -16.7158 -16.6752 -16.6752 -6.9557 -6.9557 -6.9225 -6.9225 -6.7281 -6.7281 -6.6844 -6.6844 -6.6220 -6.6220 -6.6209 -6.6209 -5.8927 -5.8927 -5.8495 -5.8495 -5.6623 -5.6623 -5.6133 -5.6133 -5.5986 -5.5986 -5.5601 -5.5601 -0.6572 -0.6572 -0.3670 -0.3670 -0.3077 -0.3077 0.0126 0.0126 0.2328 0.2328 0.2721 0.2721 0.4519 0.4519 0.5296 0.5296 0.6193 0.6193 0.7045 0.7045 0.8801 0.8801 0.9275 0.9275 0.9568 0.9568 0.9686 0.9686 1.0193 1.0193 1.1154 1.1154 1.1287 1.1287 1.2191 1.2191 1.4274 1.4274 1.6791 1.6791 1.7773 1.7773 1.7940 1.7940 1.8568 1.8568 1.8894 1.8894 1.8929 1.8929 1.9759 1.9759 1.9820 1.9820 2.0092 2.0092 2.1527 2.1527 2.2512 2.2512 2.3010 2.3010 2.3311 2.3311 2.3771 2.3771 2.4169 2.4169 2.6485 2.6485 2.6589 2.6589 6.6469 6.6469 6.7083 6.7083 6.7313 6.7313 6.7404 6.7404 6.7804 6.7804 6.8156 6.8156 6.8618 6.8618 6.8838 6.8838 6.8839 6.8839 6.9241 6.9241 6.9662 6.9662 7.0176 7.0176 7.3470 7.3470 7.3505 7.3505 7.4191 7.4191 7.7008 7.7008 7.8489 7.8489 8.1900 8.1900 8.2479 8.2479 8.6767 8.6767 10.0510 10.0510 10.9812 10.9812 11.8464 11.8464 11.8570 11.8570 12.5979 12.5979 12.6466 12.6466 12.8761 12.8761 13.1942 13.1947 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9996 0.9996 0.9996 0.9932 0.9932 0.8694 0.8694 0.1317 0.1317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3540-0.0018 ( 23708 PWs) bands (ev): -71.8909 -71.8909 -71.8904 -71.8904 -71.5847 -71.5847 -71.5842 -71.5842 -41.7116 -41.7116 -41.7110 -41.7110 -41.3994 -41.3994 -41.3988 -41.3988 -40.5912 -40.5912 -40.5901 -40.5901 -40.3458 -40.3458 -40.3449 -40.3449 -40.2652 -40.2652 -40.2644 -40.2644 -40.0862 -40.0862 -40.0854 -40.0854 -23.2226 -23.2226 -23.2176 -23.2176 -22.1370 -22.1370 -22.1144 -22.1144 -17.3879 -17.3879 -17.3273 -17.3273 -17.1599 -17.1599 -17.0807 -17.0807 -17.0734 -17.0734 -16.9736 -16.9736 -16.8986 -16.8986 -16.8969 -16.8969 -16.8536 -16.8536 -16.8063 -16.8063 -16.7302 -16.7302 -16.6570 -16.6570 -6.9657 -6.9657 -6.9339 -6.9339 -6.7364 -6.7364 -6.6958 -6.6958 -6.6505 -6.6505 -6.6401 -6.6401 -5.8978 -5.8978 -5.8565 -5.8565 -5.6676 -5.6676 -5.6211 -5.6211 -5.5962 -5.5962 -5.5562 -5.5562 -0.9074 -0.9074 -0.5645 -0.5645 -0.0063 -0.0063 0.0497 0.0497 0.1266 0.1266 0.3626 0.3626 0.3943 0.3943 0.5556 0.5556 0.5657 0.5657 0.7287 0.7287 0.7551 0.7551 0.8183 0.8183 0.8883 0.8883 0.9990 0.9990 1.1335 1.1335 1.1916 1.1916 1.2115 1.2115 1.4852 1.4852 1.5506 1.5506 1.6379 1.6379 1.7463 1.7463 1.7536 1.7536 1.8136 1.8136 1.9172 1.9172 1.9694 1.9694 1.9930 1.9930 2.0404 2.0404 2.1065 2.1065 2.2694 2.2694 2.3228 2.3228 2.3436 2.3436 2.4009 2.4009 2.4585 2.4585 2.5245 2.5245 2.6004 2.6004 2.6120 2.6120 6.5329 6.5329 6.5992 6.5992 6.6461 6.6461 6.6781 6.6781 6.7035 6.7035 6.7435 6.7435 6.8633 6.8633 6.9035 6.9035 6.9685 6.9685 7.0150 7.0150 7.0272 7.0272 7.0733 7.0733 7.2771 7.2771 7.3387 7.3387 7.3542 7.3542 7.5654 7.5654 7.6343 7.6343 8.2717 8.2717 8.4355 8.4355 8.7823 8.7823 9.6476 9.6476 11.1763 11.1763 11.6916 11.6916 11.9662 11.9662 12.2357 12.2357 12.3201 12.3201 12.8883 12.8883 13.1600 13.1600 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9985 0.9985 0.8491 0.8491 0.1560 0.1560 0.0697 0.0697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3540 0.3505 ( 23719 PWs) bands (ev): -71.8915 -71.8915 -71.8901 -71.8901 -71.5853 -71.5853 -71.5839 -71.5839 -41.7117 -41.7117 -41.7110 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1.8609 1.8609 1.9316 1.9316 2.0312 2.0312 2.0502 2.0502 2.0745 2.0745 2.1551 2.1551 2.1811 2.1811 2.3045 2.3045 2.3709 2.3709 2.4014 2.4014 2.4752 2.4752 2.6118 2.6118 2.6240 2.6240 6.4791 6.4791 6.5635 6.5635 6.7193 6.7193 6.7249 6.7249 6.7572 6.7572 6.7979 6.7979 6.8077 6.8077 6.9349 6.9349 6.9612 6.9612 6.9983 6.9983 7.0132 7.0132 7.0565 7.0565 7.2382 7.2382 7.3348 7.3348 7.3689 7.3689 7.5593 7.5593 7.6138 7.6138 8.1924 8.1924 8.5238 8.5238 8.7032 8.7032 9.9516 9.9516 11.3908 11.3908 11.8663 11.8663 11.8973 11.8973 12.2785 12.2785 12.5036 12.5036 12.7254 12.7254 13.0981 13.0981 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 0.9054 0.9054 0.3861 0.3861 0.1736 0.1736 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3540-0.7063 ( 23704 PWs) bands (ev): -71.8911 -71.8911 -71.8898 -71.8898 -71.5849 -71.5849 -71.5836 -71.5836 -41.7117 -41.7117 -41.7110 -41.7110 -41.3995 -41.3995 -41.3988 -41.3988 -40.5912 -40.5912 -40.5901 -40.5901 -40.3458 -40.3458 -40.3449 -40.3449 -40.2652 -40.2652 -40.2644 -40.2644 -40.0862 -40.0862 -40.0853 -40.0853 -23.2213 -23.2213 -23.2167 -23.2167 -22.1363 -22.1363 -22.1142 -22.1142 -17.3590 -17.3590 -17.2800 -17.2800 -17.1712 -17.1712 -17.1352 -17.1352 -17.0787 -17.0787 -16.9797 -16.9797 -16.9525 -16.9525 -16.9137 -16.9137 -16.8295 -16.8295 -16.7766 -16.7766 -16.7116 -16.7116 -16.6807 -16.6807 -6.9508 -6.9508 -6.9214 -6.9214 -6.7204 -6.7204 -6.6839 -6.6839 -6.6228 -6.6228 -6.6176 -6.6176 -5.8838 -5.8838 -5.8448 -5.8448 -5.6515 -5.6515 -5.6064 -5.6064 -5.5932 -5.5932 -5.5568 -5.5568 -0.5861 -0.5861 -0.4292 -0.4292 -0.3249 -0.3249 -0.0614 -0.0614 0.1334 0.1334 0.3026 0.3026 0.3182 0.3182 0.5486 0.5486 0.6121 0.6121 0.7412 0.7412 0.8023 0.8023 0.8811 0.8811 0.9744 0.9744 1.0132 1.0132 1.1525 1.1525 1.2599 1.2599 1.3448 1.3448 1.4106 1.4106 1.5180 1.5180 1.6043 1.6043 1.7240 1.7240 1.7533 1.7533 1.7708 1.7708 1.8458 1.8458 1.8958 1.8958 1.9159 1.9159 1.9812 1.9812 2.0323 2.0323 2.0534 2.0534 2.1892 2.1892 2.2935 2.2935 2.3232 2.3232 2.3687 2.3687 2.4162 2.4162 2.6058 2.6058 2.6293 2.6293 6.5495 6.5495 6.6090 6.6090 6.6592 6.6592 6.7637 6.7637 6.7756 6.7756 6.8125 6.8125 6.8480 6.8480 6.8855 6.8855 6.9296 6.9296 6.9580 6.9580 7.0061 7.0061 7.0504 7.0504 7.2626 7.2626 7.3561 7.3561 7.3753 7.3753 7.6044 7.6044 7.7548 7.7548 8.0770 8.0770 8.4377 8.4377 8.7104 8.7104 10.3319 10.3319 11.2776 11.2776 11.9654 11.9654 12.0075 12.0075 12.2909 12.2909 12.6326 12.6326 12.8292 12.8292 13.1297 13.1297 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9899 0.9899 0.9240 0.9240 0.2616 0.2616 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3540-0.3540 ( 23708 PWs) bands (ev): -71.8913 -71.8913 -71.8899 -71.8899 -71.5851 -71.5851 -71.5837 -71.5837 -41.7117 -41.7117 -41.7110 -41.7110 -41.3994 -41.3994 -41.3988 -41.3988 -40.5912 -40.5912 -40.5901 -40.5901 -40.3458 -40.3458 -40.3449 -40.3449 -40.2652 -40.2652 -40.2644 -40.2644 -40.0862 -40.0862 -40.0853 -40.0853 -23.2219 -23.2219 -23.2171 -23.2171 -22.1367 -22.1367 -22.1143 -22.1143 -17.3726 -17.3726 -17.3033 -17.3033 -17.1770 -17.1770 -17.0911 -17.0911 -17.0873 -17.0873 -16.9657 -16.9657 -16.9297 -16.9297 -16.9069 -16.9069 -16.8404 -16.8404 -16.7930 -16.7930 -16.7211 -16.7211 -16.6691 -16.6691 -6.9596 -6.9596 -6.9268 -6.9268 -6.7299 -6.7299 -6.6900 -6.6900 -6.6397 -6.6397 -6.6261 -6.6261 -5.8895 -5.8895 -5.8502 -5.8502 -5.6585 -5.6585 -5.6137 -5.6137 -5.5946 -5.5946 -5.5565 -5.5565 -0.7738 -0.7738 -0.4364 -0.4364 -0.2198 -0.2198 0.0210 0.0210 0.1036 0.1036 0.3660 0.3660 0.4048 0.4048 0.5618 0.5618 0.6123 0.6123 0.6955 0.6955 0.7415 0.7415 0.8167 0.8167 0.9979 0.9979 1.0049 1.0049 1.0742 1.0742 1.2403 1.2403 1.2541 1.2541 1.4181 1.4181 1.5008 1.5008 1.6529 1.6529 1.7391 1.7391 1.7519 1.7519 1.8089 1.8089 1.8709 1.8709 1.9687 1.9687 1.9758 1.9758 2.0478 2.0478 2.1215 2.1215 2.1364 2.1364 2.1767 2.1767 2.3509 2.3509 2.3741 2.3741 2.3897 2.3897 2.4335 2.4335 2.6006 2.6006 2.6180 2.6180 6.5972 6.5972 6.6376 6.6376 6.6620 6.6620 6.7003 6.7003 6.7407 6.7407 6.7644 6.7644 6.8161 6.8161 6.8739 6.8739 6.9052 6.9052 6.9378 6.9378 7.0004 7.0004 7.0667 7.0667 7.2635 7.2635 7.3477 7.3477 7.4098 7.4098 7.6559 7.6559 7.8338 7.8338 8.2367 8.2367 8.2618 8.2618 8.7841 8.7841 9.8690 9.8690 11.2862 11.2862 11.8173 11.8173 12.1313 12.1313 12.1620 12.1620 12.4692 12.4692 12.8937 12.8937 13.1471 13.1486 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9983 0.9983 0.9817 0.9817 0.3498 0.3498 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.7080 0.0035 ( 23680 PWs) bands (ev): -71.8903 -71.8903 -71.8898 -71.8898 -71.5842 -71.5842 -71.5836 -71.5836 -41.7116 -41.7116 -41.7110 -41.7110 -41.3994 -41.3994 -41.3988 -41.3988 -40.5912 -40.5912 -40.5901 -40.5901 -40.3458 -40.3458 -40.3449 -40.3449 -40.2652 -40.2652 -40.2644 -40.2644 -40.0861 -40.0861 -40.0853 -40.0853 -23.2219 -23.2219 -23.2178 -23.2178 -22.1364 -22.1364 -22.1141 -22.1141 -17.2921 -17.2921 -17.2840 -17.2840 -17.2371 -17.2371 -17.1833 -17.1833 -17.0797 -17.0797 -16.9677 -16.9677 -16.9064 -16.9064 -16.8979 -16.8979 -16.8311 -16.8311 -16.7869 -16.7869 -16.7246 -16.7246 -16.6648 -16.6648 -6.9581 -6.9581 -6.9361 -6.9361 -6.7257 -6.7257 -6.6987 -6.6987 -6.6473 -6.6473 -6.6406 -6.6406 -5.8903 -5.8903 -5.8521 -5.8521 -5.6578 -5.6578 -5.6144 -5.6144 -5.5898 -5.5898 -5.5514 -5.5514 -0.5824 -0.5824 -0.3829 -0.3829 -0.2431 -0.2431 -0.1863 -0.1863 -0.0473 -0.0473 0.3420 0.3420 0.5023 0.5023 0.5616 0.5616 0.6230 0.6230 0.6815 0.6815 0.7742 0.7742 0.9823 0.9823 1.0316 1.0316 1.0995 1.0995 1.1549 1.1549 1.1776 1.1776 1.2588 1.2588 1.2986 1.2986 1.3336 1.3336 1.4935 1.4935 1.7221 1.7221 1.7460 1.7460 1.7823 1.7823 1.9089 1.9089 1.9763 1.9763 2.0358 2.0358 2.1000 2.1000 2.1319 2.1319 2.2304 2.2304 2.3129 2.3129 2.3144 2.3144 2.3684 2.3684 2.3869 2.3869 2.4412 2.4412 2.5422 2.5422 2.5895 2.5895 6.6402 6.6402 6.7114 6.7114 6.7243 6.7243 6.7277 6.7277 6.7894 6.7894 6.8003 6.8003 6.8457 6.8457 6.8902 6.8902 6.9130 6.9130 6.9202 6.9202 6.9405 6.9405 7.0164 7.0164 7.3595 7.3595 7.3682 7.3682 7.5066 7.5066 7.7787 7.7787 7.8078 7.8078 7.9964 7.9964 8.2801 8.2801 8.6283 8.6283 10.2843 10.2843 10.6395 10.6395 11.7792 11.7792 11.9738 11.9738 11.9929 11.9929 12.3391 12.3391 12.9914 12.9914 13.2785 13.2785 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9970 0.9970 0.9949 0.9949 0.9778 0.9778 0.1427 0.1427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.7080 0.3558 ( 23706 PWs) bands (ev): -71.8913 -71.8913 -71.8897 -71.8897 -71.5851 -71.5851 -71.5836 -71.5836 -41.7117 -41.7117 -41.7110 -41.7110 -41.3995 -41.3995 -41.3988 -41.3988 -40.5912 -40.5912 -40.5901 -40.5901 -40.3458 -40.3458 -40.3449 -40.3449 -40.2652 -40.2652 -40.2644 -40.2644 -40.0862 -40.0862 -40.0853 -40.0853 -23.2213 -23.2213 -23.2173 -23.2173 -22.1360 -22.1360 -22.1140 -22.1140 -17.3029 -17.3029 -17.2596 -17.2596 -17.2117 -17.2117 -17.1842 -17.1842 -17.1149 -17.1149 -16.9574 -16.9574 -16.9479 -16.9479 -16.9068 -16.9068 -16.8179 -16.8179 -16.7712 -16.7712 -16.7177 -16.7177 -16.6741 -16.6741 -6.9521 -6.9521 -6.9280 -6.9280 -6.7190 -6.7190 -6.6915 -6.6915 -6.6358 -6.6358 -6.6268 -6.6268 -5.8828 -5.8828 -5.8463 -5.8463 -5.6495 -5.6495 -5.6078 -5.6078 -5.5881 -5.5881 -5.5519 -5.5519 -0.5602 -0.5602 -0.4358 -0.4358 -0.2567 -0.2567 -0.1718 -0.1718 -0.0140 -0.0140 0.2955 0.2955 0.3949 0.3949 0.5610 0.5610 0.5849 0.5849 0.7295 0.7295 0.8567 0.8567 0.8903 0.8903 0.9863 0.9863 1.1777 1.1777 1.2017 1.2017 1.2840 1.2840 1.3211 1.3211 1.3550 1.3550 1.4583 1.4583 1.5049 1.5049 1.6768 1.6768 1.6822 1.6822 1.7875 1.7875 1.8759 1.8759 1.9754 1.9754 1.9929 1.9929 2.0412 2.0412 2.0785 2.0785 2.1901 2.1901 2.2126 2.2126 2.2876 2.2876 2.3001 2.3001 2.3653 2.3653 2.3991 2.3991 2.5551 2.5551 2.5955 2.5955 6.5464 6.5464 6.5989 6.5989 6.6657 6.6657 6.7632 6.7632 6.7750 6.7750 6.8185 6.8185 6.8425 6.8425 6.8762 6.8762 6.9296 6.9296 6.9559 6.9559 6.9927 6.9927 7.0441 7.0441 7.2909 7.2909 7.3422 7.3422 7.4275 7.4275 7.5604 7.5604 7.7901 7.7901 8.0041 8.0041 8.4459 8.4459 8.6907 8.6907 10.4781 10.4781 10.9871 10.9871 11.8922 11.8922 12.1164 12.1164 12.1994 12.1994 12.3858 12.3858 12.9034 12.9034 13.2930 13.2930 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9899 0.9899 0.9341 0.9341 0.4869 0.4869 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.7080-0.7011 ( 23686 PWs) bands (ev): -71.8903 -71.8903 -71.8899 -71.8899 -71.5841 -71.5841 -71.5837 -71.5837 -41.7116 -41.7116 -41.7110 -41.7110 -41.3994 -41.3994 -41.3988 -41.3988 -40.5912 -40.5912 -40.5901 -40.5901 -40.3458 -40.3458 -40.3449 -40.3449 -40.2652 -40.2652 -40.2643 -40.2643 -40.0861 -40.0861 -40.0853 -40.0853 -23.2207 -23.2207 -23.2169 -23.2169 -22.1355 -22.1355 -22.1139 -22.1139 -17.3128 -17.3128 -17.2136 -17.2136 -17.1872 -17.1872 -17.1759 -17.1759 -17.1705 -17.1705 -16.9932 -16.9932 -16.9502 -16.9502 -16.9113 -16.9113 -16.8084 -16.8084 -16.7602 -16.7602 -16.7041 -16.7041 -16.6897 -16.6897 -6.9455 -6.9455 -6.9209 -6.9209 -6.7120 -6.7120 -6.6841 -6.6841 -6.6207 -6.6207 -6.6168 -6.6168 -5.8753 -5.8753 -5.8409 -5.8409 -5.6403 -5.6403 -5.6010 -5.6010 -5.5862 -5.5862 -5.5523 -5.5523 -0.5483 -0.5483 -0.4790 -0.4790 -0.2971 -0.2971 -0.1289 -0.1289 0.0428 0.0428 0.2622 0.2622 0.3156 0.3156 0.5122 0.5122 0.6104 0.6104 0.7062 0.7062 0.7755 0.7755 0.9305 0.9305 1.0379 1.0379 1.2700 1.2700 1.3041 1.3041 1.3421 1.3421 1.3516 1.3516 1.4078 1.4078 1.5874 1.5874 1.6099 1.6099 1.6220 1.6220 1.6360 1.6360 1.7811 1.7811 1.7867 1.7867 1.8904 1.8904 1.9110 1.9110 1.9800 1.9800 2.0485 2.0485 2.0680 2.0680 2.0776 2.0776 2.2326 2.2326 2.2503 2.2503 2.3843 2.3843 2.4503 2.4503 2.5791 2.5791 2.6031 2.6031 6.4766 6.4766 6.5516 6.5516 6.6234 6.6234 6.7024 6.7024 6.7493 6.7493 6.7632 6.7632 6.8446 6.8446 6.8593 6.8593 6.9516 6.9516 7.0015 7.0015 7.0360 7.0360 7.0823 7.0823 7.2357 7.2357 7.3241 7.3241 7.3607 7.3607 7.4537 7.4537 7.7946 7.7946 8.0277 8.0277 8.5607 8.5607 8.7526 8.7526 10.6805 10.6805 11.4365 11.4365 11.8742 11.8742 12.2481 12.2481 12.2481 12.2481 12.4172 12.4172 13.1728 13.1728 13.3952 13.3952 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9511 0.9511 0.3323 0.3323 0.0378 0.0378 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23695 PWs) bands (ev): -71.8905 -71.8905 -71.8903 -71.8903 -71.5843 -71.5843 -71.5841 -71.5841 -41.7115 -41.7115 -41.7112 -41.7112 -41.3993 -41.3993 -41.3990 -41.3990 -40.5909 -40.5909 -40.5904 -40.5904 -40.3456 -40.3456 -40.3451 -40.3451 -40.2649 -40.2649 -40.2645 -40.2645 -40.0859 -40.0859 -40.0855 -40.0855 -23.2218 -23.2218 -23.2189 -23.2189 -22.1319 -22.1319 -22.1204 -22.1204 -17.4121 -17.4121 -17.3855 -17.3855 -17.0778 -17.0778 -17.0473 -17.0473 -17.0296 -17.0296 -17.0042 -17.0042 -16.9014 -16.9014 -16.9009 -16.9009 -16.8504 -16.8504 -16.8377 -16.8377 -16.7155 -16.7155 -16.6730 -16.6730 -6.9613 -6.9613 -6.9420 -6.9420 -6.7320 -6.7320 -6.7062 -6.7062 -6.6500 -6.6500 -6.6446 -6.6446 -5.8944 -5.8944 -5.8722 -5.8722 -5.6657 -5.6657 -5.6412 -5.6412 -5.5934 -5.5934 -5.5725 -5.5725 -0.9723 -0.9723 -0.7936 -0.7936 0.1947 0.1947 0.2017 0.2017 0.2808 0.2808 0.3601 0.3601 0.3980 0.3980 0.4222 0.4222 0.5531 0.5531 0.6540 0.6540 0.7664 0.7664 0.7971 0.7971 0.8543 0.8543 0.9485 0.9485 1.0941 1.0941 1.1662 1.1662 1.2664 1.2664 1.4117 1.4117 1.5353 1.5353 1.6333 1.6333 1.6833 1.6833 1.8230 1.8230 1.9201 1.9201 1.9638 1.9638 1.9993 1.9993 2.0973 2.0973 2.1845 2.1845 2.2389 2.2389 2.2678 2.2678 2.2983 2.2983 2.3734 2.3734 2.4314 2.4314 2.4422 2.4422 2.4670 2.4670 2.5862 2.5862 2.6131 2.6131 6.5194 6.5194 6.5640 6.5640 6.5857 6.5857 6.6096 6.6096 6.6577 6.6577 6.7066 6.7066 6.9281 6.9281 6.9768 6.9768 6.9865 6.9865 7.0331 7.0331 7.0680 7.0680 7.0978 7.0978 7.2229 7.2229 7.2322 7.2322 7.3095 7.3095 7.4616 7.4616 7.7538 7.7538 8.2467 8.2467 8.5299 8.5299 8.8460 8.8460 9.6544 9.6544 10.3404 10.3404 11.8866 11.8866 12.1771 12.1771 12.3245 12.3245 12.5276 12.5276 13.0178 13.0178 13.1500 13.1500 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.7537 0.7537 0.6002 0.6002 0.0463 0.0463 0.0037 0.0037 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3523 ( 23690 PWs) bands (ev): -71.8904 -71.8904 -71.8901 -71.8901 -71.5843 -71.5843 -71.5839 -71.5839 -41.7115 -41.7115 -41.7111 -41.7111 -41.3993 -41.3993 -41.3990 -41.3990 -40.5909 -40.5909 -40.5904 -40.5904 -40.3456 -40.3456 -40.3451 -40.3451 -40.2650 -40.2650 -40.2645 -40.2645 -40.0859 -40.0859 -40.0855 -40.0855 -23.2212 -23.2212 -23.2184 -23.2184 -22.1317 -22.1317 -22.1203 -22.1203 -17.3937 -17.3937 -17.3640 -17.3640 -17.1038 -17.1038 -17.0628 -17.0628 -17.0392 -17.0392 -17.0029 -17.0029 -16.9211 -16.9211 -16.9137 -16.9137 -16.8373 -16.8373 -16.8148 -16.8148 -16.7143 -16.7143 -16.6803 -16.6803 -6.9547 -6.9547 -6.9355 -6.9355 -6.7250 -6.7250 -6.7012 -6.7012 -6.6391 -6.6391 -6.6303 -6.6303 -5.8877 -5.8877 -5.8651 -5.8651 -5.6585 -5.6585 -5.6329 -5.6329 -5.5915 -5.5915 -5.5714 -5.5714 -0.8237 -0.8237 -0.6522 -0.6522 0.0162 0.0162 0.1024 0.1024 0.2875 0.2875 0.3620 0.3620 0.3913 0.3913 0.4754 0.4754 0.5099 0.5099 0.6493 0.6493 0.8272 0.8272 0.9055 0.9055 0.9444 0.9444 0.9639 0.9639 1.0536 1.0536 1.1557 1.1557 1.2320 1.2320 1.3506 1.3506 1.4380 1.4380 1.5629 1.5629 1.6436 1.6436 1.7865 1.7865 1.9250 1.9250 1.9440 1.9440 2.0104 2.0104 2.0632 2.0632 2.1417 2.1417 2.1599 2.1599 2.1814 2.1814 2.2739 2.2739 2.2891 2.2891 2.3687 2.3687 2.4009 2.4009 2.4479 2.4479 2.6029 2.6029 2.6147 2.6147 6.5889 6.5889 6.6309 6.6309 6.6687 6.6687 6.6923 6.6923 6.7227 6.7227 6.7544 6.7544 6.8999 6.8999 6.9301 6.9301 6.9605 6.9605 7.0002 7.0002 7.0232 7.0232 7.0570 7.0570 7.3023 7.3023 7.3097 7.3097 7.4029 7.4029 7.5747 7.5747 7.7621 7.7621 8.2084 8.2084 8.4556 8.4556 8.6883 8.6883 9.8511 9.8511 10.5548 10.5548 11.7459 11.7459 12.1123 12.1123 12.3500 12.3500 12.4977 12.4977 13.1782 13.1783 13.2788 13.2788 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9895 0.9895 0.9099 0.9099 0.3530 0.3530 0.0916 0.0916 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.7046 ( 23672 PWs) bands (ev): -71.8903 -71.8903 -71.8896 -71.8896 -71.5841 -71.5841 -71.5834 -71.5834 -41.7115 -41.7115 -41.7111 -41.7111 -41.3993 -41.3993 -41.3990 -41.3990 -40.5909 -40.5909 -40.5903 -40.5903 -40.3456 -40.3456 -40.3451 -40.3451 -40.2650 -40.2650 -40.2646 -40.2646 -40.0859 -40.0859 -40.0855 -40.0855 -23.2205 -23.2205 -23.2179 -23.2179 -22.1315 -22.1315 -22.1203 -22.1203 -17.3719 -17.3719 -17.3391 -17.3391 -17.1329 -17.1329 -17.0737 -17.0737 -17.0550 -17.0550 -17.0089 -17.0089 -16.9314 -16.9314 -16.9203 -16.9203 -16.8254 -16.8254 -16.8009 -16.8009 -16.7111 -16.7111 -16.6898 -16.6898 -6.9470 -6.9470 -6.9304 -6.9304 -6.7177 -6.7177 -6.6958 -6.6958 -6.6228 -6.6228 -6.6220 -6.6220 -5.8810 -5.8810 -5.8593 -5.8593 -5.6498 -5.6498 -5.6252 -5.6252 -5.5889 -5.5889 -5.5698 -5.5698 -0.5838 -0.5838 -0.4500 -0.4500 -0.2057 -0.2057 -0.0635 -0.0635 0.2530 0.2530 0.3529 0.3529 0.3616 0.3616 0.5117 0.5117 0.5800 0.5800 0.6507 0.6507 0.9232 0.9232 0.9429 0.9429 0.9779 0.9779 1.0221 1.0221 1.0702 1.0702 1.1375 1.1375 1.2263 1.2263 1.2332 1.2332 1.3573 1.3573 1.5546 1.5546 1.5680 1.5680 1.6456 1.6456 1.8625 1.8625 1.8773 1.8773 1.9711 1.9711 2.0058 2.0058 2.0753 2.0753 2.1344 2.1344 2.1625 2.1625 2.2851 2.2851 2.3049 2.3049 2.3467 2.3467 2.3728 2.3728 2.3886 2.3886 2.6042 2.6042 2.6099 2.6099 6.6933 6.6933 6.7533 6.7533 6.7622 6.7622 6.7704 6.7704 6.8202 6.8202 6.8290 6.8290 6.8649 6.8649 6.8700 6.8700 6.8915 6.8915 6.9277 6.9277 6.9489 6.9489 6.9724 6.9724 7.3679 7.3679 7.3970 7.3970 7.5223 7.5223 7.7734 7.7734 7.8373 7.8373 8.1105 8.1105 8.2582 8.2582 8.5046 8.5046 10.2583 10.2583 10.8347 10.8347 11.3530 11.3530 11.8832 11.8832 12.4090 12.4090 12.5948 12.5948 13.3793 13.3798 13.4019 13.4019 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9994 0.9994 0.9912 0.9912 0.9596 0.9596 0.8078 0.8078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3540-0.0018 ( 23681 PWs) bands (ev): -71.8902 -71.8902 -71.8900 -71.8900 -71.5840 -71.5840 -71.5838 -71.5838 -41.7115 -41.7115 -41.7111 -41.7111 -41.3993 -41.3993 -41.3990 -41.3990 -40.5909 -40.5909 -40.5903 -40.5903 -40.3456 -40.3456 -40.3451 -40.3451 -40.2649 -40.2649 -40.2645 -40.2645 -40.0859 -40.0859 -40.0855 -40.0855 -23.2213 -23.2213 -23.2188 -23.2188 -22.1314 -22.1314 -22.1201 -22.1201 -17.3736 -17.3736 -17.3436 -17.3436 -17.1444 -17.1444 -17.1091 -17.1091 -17.0428 -17.0428 -16.9968 -16.9968 -16.9059 -16.9059 -16.9025 -16.9025 -16.8259 -16.8259 -16.8081 -16.8081 -16.7155 -16.7155 -16.6775 -16.6775 -6.9576 -6.9576 -6.9410 -6.9410 -6.7261 -6.7261 -6.7057 -6.7057 -6.6492 -6.6492 -6.6418 -6.6418 -5.8872 -5.8872 -5.8666 -5.8666 -5.6560 -5.6560 -5.6328 -5.6328 -5.5877 -5.5877 -5.5677 -5.5677 -0.8165 -0.8165 -0.6450 -0.6450 0.0237 0.0237 0.0709 0.0709 0.1116 0.1116 0.2381 0.2381 0.4939 0.4939 0.5255 0.5255 0.6523 0.6523 0.7082 0.7082 0.7328 0.7328 0.8596 0.8596 0.9586 0.9586 0.9934 0.9934 1.1053 1.1053 1.2471 1.2471 1.2794 1.2794 1.3318 1.3318 1.5226 1.5226 1.6132 1.6132 1.6501 1.6501 1.6968 1.6968 1.7987 1.7987 1.8638 1.8638 1.9728 1.9728 1.9974 1.9974 2.1165 2.1165 2.2215 2.2215 2.2639 2.2639 2.3022 2.3022 2.3299 2.3299 2.4025 2.4025 2.4556 2.4556 2.5036 2.5036 2.5859 2.5859 2.6142 2.6142 6.5824 6.5824 6.6282 6.6282 6.6642 6.6642 6.6829 6.6829 6.7176 6.7176 6.7410 6.7410 6.9014 6.9014 6.9314 6.9314 6.9575 6.9575 6.9927 6.9927 7.0296 7.0296 7.0547 7.0547 7.3324 7.3324 7.3443 7.3443 7.3988 7.3988 7.5587 7.5587 7.7613 7.7613 8.2168 8.2168 8.4148 8.4148 8.6598 8.6598 9.8752 9.8752 10.5804 10.5804 11.6384 11.6384 11.8843 11.8843 12.3591 12.3591 12.4692 12.4692 12.9116 12.9116 13.1754 13.1754 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9885 0.9885 0.9267 0.9267 0.4877 0.4877 0.0593 0.0593 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3540 0.3505 ( 23673 PWs) bands (ev): -71.8900 -71.8900 -71.8898 -71.8898 -71.5838 -71.5838 -71.5836 -71.5836 -41.7115 -41.7115 -41.7111 -41.7111 -41.3993 -41.3993 -41.3990 -41.3990 -40.5909 -40.5909 -40.5903 -40.5903 -40.3456 -40.3456 -40.3451 -40.3451 -40.2649 -40.2649 -40.2645 -40.2645 -40.0859 -40.0859 -40.0855 -40.0855 -23.2208 -23.2208 -23.2184 -23.2184 -22.1311 -22.1311 -22.1199 -22.1199 -17.3602 -17.3602 -17.3267 -17.3267 -17.1395 -17.1395 -17.1196 -17.1196 -17.0626 -17.0626 -17.0107 -17.0107 -16.9251 -16.9251 -16.9144 -16.9144 -16.8137 -16.8137 -16.7894 -16.7894 -16.7132 -16.7132 -16.6819 -16.6819 -6.9497 -6.9497 -6.9348 -6.9348 -6.7180 -6.7180 -6.6994 -6.6994 -6.6346 -6.6346 -6.6307 -6.6307 -5.8816 -5.8816 -5.8599 -5.8599 -5.6502 -5.6502 -5.6250 -5.6250 -5.5865 -5.5865 -5.5672 -5.5672 -0.7264 -0.7264 -0.5685 -0.5685 -0.1182 -0.1182 -0.0082 -0.0082 0.1710 0.1710 0.2232 0.2232 0.4185 0.4185 0.4818 0.4818 0.6794 0.6794 0.7315 0.7315 0.8146 0.8146 0.9019 0.9019 0.9593 0.9593 1.0761 1.0761 1.1391 1.1391 1.2008 1.2008 1.2532 1.2532 1.3449 1.3449 1.5191 1.5191 1.5710 1.5710 1.6154 1.6154 1.7109 1.7109 1.7946 1.7946 1.8683 1.8683 1.9666 1.9666 2.0301 2.0301 2.1042 2.1042 2.1303 2.1303 2.1480 2.1480 2.2397 2.2397 2.3147 2.3147 2.3467 2.3467 2.3973 2.3973 2.4495 2.4495 2.5925 2.5925 2.6173 2.6173 6.5385 6.5385 6.5911 6.5911 6.7289 6.7289 6.7359 6.7359 6.7733 6.7733 6.8011 6.8011 6.8523 6.8523 6.9413 6.9413 6.9624 6.9624 6.9764 6.9764 7.0235 7.0235 7.0543 7.0543 7.2870 7.2870 7.3305 7.3305 7.4062 7.4062 7.5040 7.5040 7.8159 7.8159 8.2766 8.2766 8.3331 8.3331 8.5773 8.5773 10.1750 10.1750 10.8447 10.8447 11.7845 11.7845 11.9147 11.9147 12.3039 12.3039 12.4798 12.4798 12.8986 12.8986 13.2405 13.2406 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9765 0.9765 0.8981 0.8981 0.7585 0.7585 0.0896 0.0896 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3540-0.7063 ( 23721 PWs) bands (ev): -71.8912 -71.8912 -71.8905 -71.8905 -71.5850 -71.5850 -71.5844 -71.5844 -41.7115 -41.7115 -41.7112 -41.7112 -41.3993 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1.8986 1.8986 1.9204 1.9204 1.9551 1.9551 2.0703 2.0703 2.1005 2.1005 2.2341 2.2341 2.2889 2.2889 2.3074 2.3074 2.3615 2.3615 2.4465 2.4465 2.5809 2.5809 2.6182 2.6182 6.5954 6.5954 6.6353 6.6353 6.6949 6.6949 6.7628 6.7628 6.7899 6.7899 6.8087 6.8087 6.8677 6.8677 6.8861 6.8861 6.9403 6.9403 6.9672 6.9672 6.9913 6.9913 7.0101 7.0101 7.3124 7.3124 7.3556 7.3556 7.4275 7.4275 7.5588 7.5588 7.9120 7.9120 8.1898 8.1898 8.2707 8.2707 8.5110 8.5110 10.5448 10.5448 11.1135 11.1135 11.6251 11.6251 11.9955 11.9955 12.1870 12.1870 12.4827 12.4827 12.9788 12.9788 13.3104 13.3104 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 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0.0000 0.0000 0.0000 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 0.3540-0.3540 ( 23688 PWs) bands (ev): -71.8903 -71.8903 -71.8902 -71.8902 -71.5841 -71.5841 -71.5840 -71.5840 -41.7115 -41.7115 -41.7111 -41.7111 -41.3993 -41.3993 -41.3990 -41.3990 -40.5909 -40.5909 -40.5904 -40.5904 -40.3456 -40.3456 -40.3451 -40.3451 -40.2650 -40.2650 -40.2646 -40.2646 -40.0859 -40.0859 -40.0855 -40.0855 -23.2207 -23.2207 -23.2183 -23.2183 -22.1311 -22.1311 -22.1199 -22.1199 -17.3570 -17.3570 -17.3230 -17.3230 -17.1576 -17.1576 -17.1137 -17.1137 -17.0617 -17.0617 -17.0052 -17.0052 -16.9208 -16.9208 -16.9113 -16.9113 -16.8132 -16.8132 -16.7942 -16.7942 -16.7137 -16.7137 -16.6861 -16.6861 -6.9522 -6.9522 -6.9333 -6.9333 -6.7200 -6.7200 -6.7000 -6.7000 -6.6401 -6.6401 -6.6265 -6.6265 -5.8792 -5.8792 -5.8596 -5.8596 -5.6473 -5.6473 -5.6248 -5.6248 -5.5861 -5.5861 -5.5671 -5.5671 -0.6890 -0.6890 -0.5201 -0.5201 -0.1475 -0.1475 -0.0281 -0.0281 0.1316 0.1316 0.2523 0.2523 0.4510 0.4510 0.5476 0.5476 0.6344 0.6344 0.7190 0.7190 0.7825 0.7825 0.8901 0.8901 0.9799 0.9799 1.0424 1.0424 1.1476 1.1476 1.2012 1.2012 1.2314 1.2314 1.3349 1.3349 1.4589 1.4589 1.6343 1.6343 1.6808 1.6808 1.6996 1.6996 1.8004 1.8004 1.8602 1.8602 1.9060 1.9060 1.9931 1.9931 2.0912 2.0912 2.1198 2.1198 2.1805 2.1805 2.2179 2.2179 2.3012 2.3012 2.3540 2.3540 2.4057 2.4057 2.4736 2.4736 2.5810 2.5810 2.6156 2.6156 6.6347 6.6347 6.6626 6.6626 6.6944 6.6944 6.7180 6.7180 6.7520 6.7520 6.7777 6.7777 6.8334 6.8334 6.8750 6.8750 6.9085 6.9085 6.9299 6.9299 7.0089 7.0089 7.0456 7.0456 7.2975 7.2975 7.3333 7.3333 7.5354 7.5354 7.7523 7.7523 7.8143 7.8143 8.1119 8.1119 8.3273 8.3273 8.6017 8.6017 10.1105 10.1105 10.7939 10.7939 11.7173 11.7173 12.0558 12.0558 12.2381 12.2381 12.4437 12.4437 12.8843 12.8843 13.1836 13.1836 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9978 0.9978 0.9896 0.9896 0.2240 0.2240 0.0191 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.7080 0.0035 ( 23670 PWs) bands (ev): -71.8901 -71.8901 -71.8896 -71.8896 -71.5839 -71.5839 -71.5834 -71.5834 -41.7115 -41.7115 -41.7111 -41.7111 -41.3993 -41.3993 -41.3990 -41.3990 -40.5909 -40.5909 -40.5904 -40.5904 -40.3455 -40.3455 -40.3451 -40.3451 -40.2649 -40.2649 -40.2645 -40.2645 -40.0859 -40.0859 -40.0855 -40.0855 -23.2208 -23.2208 -23.2188 -23.2188 -22.1308 -22.1308 -22.1197 -22.1197 -17.2777 -17.2777 -17.2759 -17.2759 -17.2426 -17.2426 -17.2093 -17.2093 -17.0517 -17.0517 -16.9975 -16.9975 -16.9089 -16.9089 -16.9025 -16.9025 -16.8040 -16.8040 -16.7873 -16.7873 -16.7152 -16.7152 -16.6834 -16.6834 -6.9525 -6.9525 -6.9414 -6.9414 -6.7193 -6.7193 -6.7058 -6.7058 -6.6458 -6.6458 -6.6421 -6.6421 -5.8804 -5.8804 -5.8612 -5.8612 -5.6467 -5.6467 -5.6249 -5.6249 -5.5811 -5.5811 -5.5619 -5.5619 -0.5246 -0.5246 -0.4119 -0.4119 -0.2403 -0.2403 -0.2004 -0.2004 0.0228 0.0228 0.1990 0.1990 0.5398 0.5398 0.5897 0.5897 0.6950 0.6950 0.8228 0.8228 0.8248 0.8248 0.8647 0.8647 1.0339 1.0339 1.0678 1.0678 1.2161 1.2161 1.2248 1.2248 1.2452 1.2452 1.3098 1.3098 1.3195 1.3195 1.4481 1.4481 1.5571 1.5571 1.6662 1.6662 1.6894 1.6894 1.7924 1.7924 1.9743 1.9743 1.9985 1.9985 2.0733 2.0733 2.2024 2.2024 2.3067 2.3067 2.3209 2.3209 2.3436 2.3436 2.3649 2.3649 2.3996 2.3996 2.4804 2.4804 2.5789 2.5789 2.6167 2.6167 6.6846 6.6846 6.7419 6.7419 6.7441 6.7441 6.7524 6.7524 6.8039 6.8039 6.8246 6.8246 6.8446 6.8446 6.8918 6.8918 6.9018 6.9018 6.9175 6.9175 6.9283 6.9283 6.9708 6.9708 7.4167 7.4167 7.4821 7.4821 7.5225 7.5225 7.7285 7.7285 7.9121 7.9121 8.0589 8.0589 8.1885 8.1885 8.4271 8.4271 10.5045 10.5045 10.7872 10.7872 11.2300 11.2300 11.3049 11.3049 12.3329 12.3329 12.5185 12.5185 13.0261 13.0261 13.2372 13.2372 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9987 0.9987 0.9958 0.9958 0.9908 0.9908 0.8256 0.8256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.7080 0.3558 ( 23724 PWs) bands (ev): -71.8911 -71.8911 -71.8907 -71.8907 -71.5849 -71.5849 -71.5844 -71.5844 -41.7115 -41.7115 -41.7112 -41.7112 -41.3993 -41.3993 -41.3990 -41.3990 -40.5909 -40.5909 -40.5904 -40.5904 -40.3456 -40.3456 -40.3451 -40.3451 -40.2650 -40.2650 -40.2646 -40.2646 -40.0860 -40.0860 -40.0856 -40.0856 -23.2203 -23.2203 -23.2183 -23.2183 -22.1305 -22.1305 -22.1195 -22.1195 -17.2817 -17.2817 -17.2582 -17.2582 -17.2217 -17.2217 -17.2101 -17.2101 -17.0789 -17.0789 -17.0126 -17.0126 -16.9242 -16.9242 -16.9116 -16.9116 -16.7933 -16.7933 -16.7730 -16.7730 -16.7122 -16.7122 -16.6891 -16.6891 -6.9465 -6.9465 -6.9333 -6.9333 -6.7124 -6.7124 -6.6987 -6.6987 -6.6355 -6.6355 -6.6271 -6.6271 -5.8734 -5.8734 -5.8549 -5.8549 -5.6390 -5.6390 -5.6178 -5.6178 -5.5799 -5.5799 -5.5618 -5.5618 -0.4895 -0.4895 -0.4148 -0.4148 -0.2759 -0.2759 -0.2539 -0.2539 0.0549 0.0549 0.1930 0.1930 0.4465 0.4465 0.5309 0.5309 0.7269 0.7269 0.8040 0.8040 0.9050 0.9050 0.9255 0.9255 0.9933 0.9933 1.0980 1.0980 1.1829 1.1829 1.1999 1.1999 1.3081 1.3081 1.3715 1.3715 1.4101 1.4101 1.4850 1.4850 1.5542 1.5542 1.6701 1.6701 1.7437 1.7437 1.8417 1.8417 1.9218 1.9218 1.9664 1.9664 2.0804 2.0804 2.1564 2.1564 2.1751 2.1751 2.2227 2.2227 2.2672 2.2672 2.2963 2.2963 2.3585 2.3585 2.4758 2.4758 2.5704 2.5704 2.6180 2.6180 6.5897 6.5897 6.6282 6.6282 6.6922 6.6922 6.7558 6.7558 6.7939 6.7939 6.8155 6.8155 6.8571 6.8571 6.8781 6.8781 6.9395 6.9395 6.9607 6.9607 6.9821 6.9821 7.0042 7.0042 7.3593 7.3593 7.3986 7.3986 7.4094 7.4094 7.5216 7.5216 7.9402 7.9402 8.1228 8.1228 8.2932 8.2932 8.4769 8.4769 10.7138 10.7138 11.1031 11.1031 11.4520 11.4520 11.5582 11.5582 12.3756 12.3756 12.4342 12.4342 12.9602 12.9602 13.2210 13.2210 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9793 0.9793 0.9087 0.9087 0.6732 0.6732 0.2897 0.2897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.7080-0.7011 ( 23720 PWs) bands (ev): -71.8916 -71.8916 -71.8899 -71.8899 -71.5854 -71.5854 -71.5837 -71.5837 -41.7115 -41.7115 -41.7111 -41.7111 -41.3993 -41.3993 -41.3990 -41.3990 -40.5909 -40.5909 -40.5904 -40.5904 -40.3456 -40.3456 -40.3451 -40.3451 -40.2650 -40.2650 -40.2646 -40.2646 -40.0860 -40.0860 -40.0855 -40.0855 -23.2198 -23.2198 -23.2178 -23.2178 -22.1302 -22.1302 -22.1193 -22.1193 -17.2892 -17.2892 -17.2401 -17.2401 -17.1957 -17.1957 -17.1918 -17.1918 -17.1177 -17.1177 -17.0449 -17.0449 -16.9305 -16.9305 -16.9164 -16.9164 -16.7849 -16.7849 -16.7621 -16.7621 -16.7056 -16.7056 -16.6984 -16.6984 -6.9393 -6.9393 -6.9269 -6.9269 -6.7054 -6.7054 -6.6915 -6.6915 -6.6197 -6.6197 -6.6177 -6.6177 -5.8664 -5.8664 -5.8492 -5.8492 -5.6304 -5.6304 -5.6106 -5.6106 -5.5785 -5.5785 -5.5616 -5.5616 -0.4565 -0.4565 -0.4306 -0.4306 -0.3442 -0.3442 -0.2530 -0.2530 0.1003 0.1003 0.1823 0.1823 0.3927 0.3927 0.4891 0.4891 0.7054 0.7054 0.7975 0.7975 0.8890 0.8890 0.9806 0.9806 1.0133 1.0133 1.0966 1.0966 1.1983 1.1983 1.2293 1.2293 1.3990 1.3990 1.4119 1.4119 1.4790 1.4790 1.5322 1.5322 1.6655 1.6655 1.7036 1.7036 1.7303 1.7303 1.8269 1.8269 1.8957 1.8957 1.9274 1.9274 1.9520 1.9520 1.9733 1.9733 2.0669 2.0669 2.1742 2.1742 2.2383 2.2383 2.2674 2.2674 2.3437 2.3437 2.4754 2.4754 2.5721 2.5721 2.6201 2.6201 6.5306 6.5306 6.5662 6.5662 6.6679 6.6679 6.7161 6.7161 6.7349 6.7349 6.7469 6.7469 6.8531 6.8531 6.8572 6.8572 6.9709 6.9709 7.0122 7.0122 7.0296 7.0296 7.0577 7.0577 7.2866 7.2866 7.3463 7.3463 7.3584 7.3584 7.4219 7.4219 7.9721 7.9721 8.1645 8.1645 8.3693 8.3693 8.5237 8.5237 10.9433 10.9433 11.4951 11.4951 11.6987 11.6987 11.7835 11.7835 12.2798 12.2798 12.3385 12.3385 12.9485 12.9485 13.2343 13.2343 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8253 0.8253 0.1841 0.1841 0.0591 0.0591 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.9920 ev ! total energy = -1639.69898984 Ry Harris-Foulkes estimate = -1639.69898984 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -994.36928393 Ry hartree contribution = 577.51096486 Ry xc contribution = -251.44735877 Ry ewald contribution = -971.39092668 Ry smearing contrib. (-TS) = -0.00238532 Ry convergence has been achieved in 34 iterations Writing output data file KMnF3.save init_run : 9.10s CPU 9.29s WALL ( 1 calls) electrons : 789.90s CPU 796.19s WALL ( 1 calls) Called by init_run: wfcinit : 8.63s CPU 8.77s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 676.34s CPU 681.43s WALL ( 34 calls) sum_band : 109.01s CPU 110.16s WALL ( 34 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 35 calls) v_h : 0.02s CPU 0.02s WALL ( 35 calls) v_xc : 0.20s CPU 0.21s WALL ( 35 calls) newd : 4.13s CPU 4.14s WALL ( 35 calls) mix_rho : 0.26s CPU 0.27s WALL ( 34 calls) Called by c_bands: init_us_2 : 1.83s CPU 1.89s WALL ( 1380 calls) cegterg : 650.72s CPU 655.45s WALL ( 680 calls) Called by sum_band: sum_band:bec : 5.27s CPU 5.26s WALL ( 680 calls) addusdens : 1.81s CPU 1.81s WALL ( 34 calls) Called by *egterg: h_psi : 424.98s CPU 429.49s WALL ( 1833 calls) s_psi : 41.19s CPU 41.08s WALL ( 1833 calls) g_psi : 0.74s CPU 0.72s WALL ( 1133 calls) cdiaghg : 94.56s CPU 94.81s WALL ( 1813 calls) cegterg:over : 31.32s CPU 31.33s WALL ( 1133 calls) cegterg:upda : 21.93s CPU 21.89s WALL ( 1133 calls) cegterg:last : 14.08s CPU 14.02s WALL ( 680 calls) cdiaghg:chol : 4.28s CPU 4.44s WALL ( 1813 calls) cdiaghg:inve : 3.62s CPU 3.54s WALL ( 1813 calls) cdiaghg:para : 7.40s CPU 7.45s WALL ( 3626 calls) Called by h_psi: h_psi:vloc : 333.74s CPU 338.28s WALL ( 1833 calls) h_psi:vnl : 88.17s CPU 88.20s WALL ( 1833 calls) add_vuspsi : 44.51s CPU 44.39s WALL ( 1833 calls) General routines calbec : 63.89s CPU 64.04s WALL ( 2513 calls) fft : 0.36s CPU 0.38s WALL ( 661 calls) fftw : 398.03s CPU 403.33s WALL ( 1536760 calls) Parallel routines fft_scatter : 241.15s CPU 244.55s WALL ( 1537421 calls) PWSCF : 13m37.91s CPU 13m48.12s WALL This run was terminated on: 17:29:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=