Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:32: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 89 24 9390 9206 1282 Max 91 90 25 9401 9240 1286 Sum 3263 3227 869 338233 331869 46229 bravais-lattice index = 14 lattice parameter (alat) = 11.0795 a.u. unit-cell volume = 3432.9063 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.079463 celldm(2)= 1.029337 celldm(3)= 2.452158 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 1.029337 0.000000 ) a(3) = ( 0.000000 0.000000 2.452158 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.971500 -0.000000 ) b(3) = ( 0.000000 0.000000 0.407804 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -1.2260788 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5146683 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5146683 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2260788 ) 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2260788 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5146683 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5146683 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2260788 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1359347), wk = 0.0266667 k( 3) = ( 0.0000000 0.1942999 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1942999 0.1359347), wk = 0.0533333 k( 5) = ( 0.0000000 0.3885998 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3885998 0.1359347), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1359347), wk = 0.0533333 k( 9) = ( 0.2000000 0.1942999 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1942999 0.1359347), wk = 0.1066667 k( 11) = ( 0.2000000 0.3885998 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3885998 0.1359347), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1359347), wk = 0.0533333 k( 15) = ( 0.4000000 0.1942999 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1942999 0.1359347), wk = 0.1066667 k( 17) = ( 0.4000000 0.3885998 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3885998 0.1359347), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 338233 G-vectors FFT dimensions: ( 64, 72, 160) Smooth grid: 331869 G-vectors FFT dimensions: ( 64, 72, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.84 Mb ( 2336, 192) NL pseudopotentials 10.84 Mb ( 1168, 608) Each V/rho on FFT grid 0.35 Mb ( 23040) Each G-vector array 0.07 Mb ( 9401) G-vector shells 0.04 Mb ( 4635) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 27.38 Mb ( 2336, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 3.56 Mb ( 608, 2, 192) Arrays for rho mixing 2.81 Mb ( 23040, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 159.84691, renormalised to 160.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 18.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 74.2 secs total energy = -803.47107539 Ry Harris-Foulkes estimate = -810.79182346 Ry estimated scf accuracy < 9.44583595 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-03, avg # of iterations = 3.0 total cpu time spent up to now is 140.9 secs total energy = -805.42467823 Ry Harris-Foulkes estimate = -812.42673439 Ry estimated scf accuracy < 15.44264989 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-03, avg # of iterations = 2.7 total cpu time spent up to now is 185.3 secs total energy = -807.09613499 Ry Harris-Foulkes estimate = -807.35400422 Ry estimated scf accuracy < 1.03668926 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-04, avg # of iterations = 3.8 total cpu time spent up to now is 258.0 secs total energy = -808.41948666 Ry Harris-Foulkes estimate = -808.48344889 Ry estimated scf accuracy < 0.29668593 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 1.0 total cpu time spent up to now is 298.4 secs total energy = -808.38795400 Ry Harris-Foulkes estimate = -808.42623846 Ry estimated scf accuracy < 0.13761599 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-05, avg # of iterations = 2.3 total cpu time spent up to now is 347.2 secs total energy = -808.40664508 Ry Harris-Foulkes estimate = -808.40837017 Ry estimated scf accuracy < 0.01186852 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-06, avg # of iterations = 4.2 total cpu time spent up to now is 397.6 secs total energy = -808.40516082 Ry Harris-Foulkes estimate = -808.40764778 Ry estimated scf accuracy < 0.00614474 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-06, avg # of iterations = 4.8 total cpu time spent up to now is 465.0 secs total energy = -808.40659496 Ry Harris-Foulkes estimate = -808.40684968 Ry estimated scf accuracy < 0.00069256 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-07, avg # of iterations = 3.1 total cpu time spent up to now is 510.8 secs total energy = -808.40670452 Ry Harris-Foulkes estimate = -808.40671646 Ry estimated scf accuracy < 0.00012145 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-08, avg # of iterations = 3.8 total cpu time spent up to now is 578.3 secs total energy = -808.40673303 Ry Harris-Foulkes estimate = -808.40678907 Ry estimated scf accuracy < 0.00024265 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-08, avg # of iterations = 1.0 total cpu time spent up to now is 618.7 secs total energy = -808.40671088 Ry Harris-Foulkes estimate = -808.40673988 Ry estimated scf accuracy < 0.00009690 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-08, avg # of iterations = 3.0 total cpu time spent up to now is 673.7 secs total energy = -808.40673048 Ry Harris-Foulkes estimate = -808.40673127 Ry estimated scf accuracy < 0.00000172 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 4.4 total cpu time spent up to now is 748.7 secs total energy = -808.40673159 Ry Harris-Foulkes estimate = -808.40673176 Ry estimated scf accuracy < 0.00000070 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-10, avg # of iterations = 1.1 total cpu time spent up to now is 789.4 secs total energy = -808.40673158 Ry Harris-Foulkes estimate = -808.40673163 Ry estimated scf accuracy < 0.00000018 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 3.0 total cpu time spent up to now is 842.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 41483 PWs) bands (ev): -18.5365 -18.5365 -18.5094 -18.5094 -18.4852 -18.4852 -18.4593 -18.4593 -15.2238 -15.2238 -15.2126 -15.2126 -15.2067 -15.2067 -15.1954 -15.1954 -15.0325 -15.0325 -15.0019 -15.0019 -14.9873 -14.9873 -14.9721 -14.9721 -14.9194 -14.9194 -14.8972 -14.8972 -14.8847 -14.8847 -14.8804 -14.8804 -14.5861 -14.5861 -14.5437 -14.5437 -14.5241 -14.5241 -14.4947 -14.4947 -6.6106 -6.6106 -6.5550 -6.5550 -6.5104 -6.5104 -6.4977 -6.4977 -3.7628 -3.7628 -3.4525 -3.4525 -3.4266 -3.4266 -3.3722 -3.3722 -2.9005 -2.9005 -2.8743 -2.8743 -2.8486 -2.8486 -2.7218 -2.7218 -2.6990 -2.6990 -2.5751 -2.5751 -2.4749 -2.4749 -2.4663 -2.4663 -2.4326 -2.4326 -2.3311 -2.3311 -2.3158 -2.3158 -2.2303 -2.2303 -1.9764 -1.9764 -1.9435 -1.9435 -1.8594 -1.8594 -1.7050 -1.7050 -1.6732 -1.6732 -1.6010 -1.6010 -1.4865 -1.4865 -1.4711 -1.4711 0.5182 0.5182 0.5223 0.5223 0.6489 0.6489 0.6896 0.6896 0.6980 0.6980 0.7238 0.7238 0.8182 0.8182 0.8342 0.8342 0.8424 0.8424 0.9054 0.9054 0.9258 0.9258 0.9448 0.9448 1.0245 1.0245 1.0435 1.0435 1.1699 1.1699 1.2437 1.2437 1.3316 1.3316 1.3621 1.3621 1.4067 1.4067 1.4300 1.4300 1.7607 1.7607 1.7683 1.7683 1.7928 1.7928 1.8153 1.8153 1.8610 1.8610 1.8818 1.8818 1.9443 1.9443 1.9521 1.9521 1.9960 1.9960 2.0210 2.0210 2.0245 2.0245 2.0376 2.0376 5.2919 5.2919 5.8347 5.8347 5.9868 5.9868 6.0292 6.0292 8.6844 8.6844 8.7143 8.7143 8.7308 8.7308 8.8981 8.8981 9.1572 9.1572 9.1845 9.1845 9.3689 9.3689 9.4226 9.4226 9.5398 9.5398 9.5612 9.5612 9.6963 9.6963 9.8263 9.8263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1359 ( 41494 PWs) bands (ev): -18.5317 -18.5317 -18.5194 -18.5194 -18.4755 -18.4755 -18.4638 -18.4638 -15.2219 -15.2219 -15.2171 -15.2171 -15.2021 -15.2021 -15.1972 -15.1972 -15.0231 -15.0231 -15.0053 -15.0053 -14.9878 -14.9878 -14.9775 -14.9775 -14.9155 -14.9155 -14.9047 -14.9047 -14.8842 -14.8842 -14.8822 -14.8822 -14.5692 -14.5692 -14.5386 -14.5386 -14.5302 -14.5302 -14.5059 -14.5059 -6.5883 -6.5883 -6.5398 -6.5398 -6.5390 -6.5390 -6.5089 -6.5089 -3.7065 -3.7065 -3.5698 -3.5698 -3.3915 -3.3915 -3.3513 -3.3513 -2.8587 -2.8587 -2.8558 -2.8558 -2.8026 -2.8026 -2.7730 -2.7730 -2.6537 -2.6537 -2.6203 -2.6203 -2.5763 -2.5763 -2.5103 -2.5103 -2.4147 -2.4147 -2.3900 -2.3900 -2.2114 -2.2114 -2.1816 -2.1816 -1.9816 -1.9816 -1.9327 -1.9327 -1.8433 -1.8433 -1.7273 -1.7273 -1.6796 -1.6796 -1.6314 -1.6314 -1.4735 -1.4735 -1.4657 -1.4657 0.5375 0.5375 0.5516 0.5516 0.5917 0.5917 0.6330 0.6330 0.7392 0.7392 0.7621 0.7621 0.7959 0.7959 0.8367 0.8367 0.8458 0.8458 0.9031 0.9031 0.9128 0.9128 0.9847 0.9847 1.0567 1.0567 1.0908 1.0908 1.1221 1.1221 1.2786 1.2786 1.2914 1.2914 1.3481 1.3481 1.3790 1.3790 1.4092 1.4092 1.7714 1.7714 1.7779 1.7779 1.7884 1.7884 1.8265 1.8265 1.8554 1.8554 1.9080 1.9080 1.9177 1.9177 1.9389 1.9389 1.9981 1.9981 2.0073 2.0073 2.0356 2.0356 2.0405 2.0405 5.4074 5.4074 5.6608 5.6608 6.0354 6.0354 6.0404 6.0404 8.6860 8.6860 8.7045 8.7045 8.7745 8.7745 8.8558 8.8558 9.1807 9.1807 9.2263 9.2263 9.2907 9.2907 9.3642 9.3642 9.5708 9.5708 9.6095 9.6095 9.7029 9.7029 9.7861 9.7861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1943-0.0000 ( 41473 PWs) bands (ev): -18.5281 -18.5281 -18.5023 -18.5023 -18.4865 -18.4865 -18.4617 -18.4617 -15.2223 -15.2223 -15.2135 -15.2135 -15.2055 -15.2055 -15.1996 -15.1996 -15.0640 -15.0640 -15.0120 -15.0120 -14.9870 -14.9870 -14.9770 -14.9770 -14.9307 -14.9307 -14.9271 -14.9271 -14.8865 -14.8865 -14.8766 -14.8766 -14.5458 -14.5458 -14.5392 -14.5392 -14.5282 -14.5282 -14.4781 -14.4781 -6.5824 -6.5824 -6.5142 -6.5142 -6.4971 -6.4971 -6.4681 -6.4681 -3.7623 -3.7623 -3.4783 -3.4783 -3.4149 -3.4149 -3.4019 -3.4019 -2.9429 -2.9429 -2.9290 -2.9290 -2.8073 -2.8073 -2.7289 -2.7289 -2.7003 -2.7003 -2.6304 -2.6304 -2.4862 -2.4862 -2.4613 -2.4613 -2.3957 -2.3957 -2.3223 -2.3223 -2.2587 -2.2587 -2.1880 -2.1880 -1.9746 -1.9746 -1.9184 -1.9184 -1.7934 -1.7934 -1.7440 -1.7440 -1.6537 -1.6537 -1.5991 -1.5991 -1.4999 -1.4999 -1.4407 -1.4407 0.4986 0.4986 0.5700 0.5700 0.5845 0.5845 0.7146 0.7146 0.7269 0.7269 0.7346 0.7346 0.7945 0.7945 0.8216 0.8216 0.8933 0.8933 0.9013 0.9013 0.9051 0.9051 0.9705 0.9705 1.0466 1.0466 1.1022 1.1022 1.1455 1.1455 1.2082 1.2082 1.2745 1.2745 1.2926 1.2926 1.3221 1.3221 1.3825 1.3825 1.7374 1.7374 1.7494 1.7494 1.7713 1.7713 1.7783 1.7783 1.8290 1.8290 1.8377 1.8377 1.8780 1.8780 1.9537 1.9537 1.9597 1.9597 1.9680 1.9680 1.9709 1.9709 1.9987 1.9987 5.5134 5.5134 5.9393 5.9393 6.0578 6.0578 6.0958 6.0958 8.7031 8.7031 8.7645 8.7645 8.8715 8.8715 8.9601 8.9601 9.1468 9.1468 9.2070 9.2070 9.3778 9.3778 9.4141 9.4141 9.5587 9.5587 9.6367 9.6367 9.7356 9.7356 9.8394 9.8394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1943 0.1359 ( 41473 PWs) bands (ev): -18.5238 -18.5238 -18.5125 -18.5125 -18.4766 -18.4766 -18.4657 -18.4657 -15.2207 -15.2207 -15.2157 -15.2157 -15.2035 -15.2035 -15.2006 -15.2006 -15.0537 -15.0537 -15.0273 -15.0273 -14.9856 -14.9856 -14.9793 -14.9793 -14.9274 -14.9274 -14.9246 -14.9246 -14.8851 -14.8851 -14.8798 -14.8798 -14.5474 -14.5474 -14.5356 -14.5356 -14.5172 -14.5172 -14.4897 -14.4897 -6.5626 -6.5626 -6.5204 -6.5204 -6.5020 -6.5020 -6.4785 -6.4785 -3.7187 -3.7187 -3.5684 -3.5684 -3.3998 -3.3998 -3.3742 -3.3742 -2.9299 -2.9299 -2.9134 -2.9134 -2.7732 -2.7732 -2.7296 -2.7296 -2.6823 -2.6823 -2.6578 -2.6578 -2.5748 -2.5748 -2.4556 -2.4556 -2.4039 -2.4039 -2.3487 -2.3487 -2.2173 -2.2173 -2.1595 -2.1595 -1.9589 -1.9589 -1.9217 -1.9217 -1.7999 -1.7999 -1.7396 -1.7396 -1.6854 -1.6854 -1.5922 -1.5922 -1.4777 -1.4777 -1.4491 -1.4491 0.5099 0.5099 0.5430 0.5430 0.6012 0.6012 0.6501 0.6501 0.7562 0.7562 0.7952 0.7952 0.8032 0.8032 0.8387 0.8387 0.8731 0.8731 0.9130 0.9130 0.9371 0.9371 0.9508 0.9508 1.0681 1.0681 1.0804 1.0804 1.1109 1.1109 1.1686 1.1686 1.2704 1.2704 1.3045 1.3045 1.3295 1.3295 1.3744 1.3744 1.7323 1.7323 1.7467 1.7467 1.7751 1.7751 1.8022 1.8022 1.8399 1.8399 1.8468 1.8468 1.8710 1.8710 1.9153 1.9153 1.9639 1.9639 1.9698 1.9698 1.9833 1.9833 1.9953 1.9953 5.6012 5.6012 5.7986 5.7986 6.1014 6.1014 6.1059 6.1059 8.7247 8.7247 8.7569 8.7569 8.8759 8.8759 8.9400 8.9400 9.1766 9.1766 9.2140 9.2140 9.3584 9.3584 9.4170 9.4170 9.4724 9.4724 9.5955 9.5955 9.7846 9.7846 9.8725 9.8725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3886-0.0000 ( 41456 PWs) bands (ev): -18.5096 -18.5096 -18.4936 -18.4936 -18.4859 -18.4859 -18.4703 -18.4703 -15.2209 -15.2209 -15.2164 -15.2164 -15.2075 -15.2075 -15.2055 -15.2055 -15.0916 -15.0916 -15.0734 -15.0734 -14.9860 -14.9860 -14.9778 -14.9778 -14.9308 -14.9308 -14.9264 -14.9264 -14.8969 -14.8969 -14.8900 -14.8900 -14.5452 -14.5452 -14.5380 -14.5380 -14.4777 -14.4777 -14.4586 -14.4586 -6.5235 -6.5235 -6.4882 -6.4882 -6.4414 -6.4414 -6.4239 -6.4239 -3.7196 -3.7196 -3.5941 -3.5941 -3.4212 -3.4212 -3.4084 -3.4084 -3.0174 -3.0174 -3.0124 -3.0124 -2.7686 -2.7686 -2.7290 -2.7290 -2.6541 -2.6541 -2.5663 -2.5663 -2.5556 -2.5556 -2.4573 -2.4573 -2.3629 -2.3629 -2.3021 -2.3021 -2.2720 -2.2720 -2.1742 -2.1742 -1.8604 -1.8604 -1.8527 -1.8527 -1.8273 -1.8273 -1.7125 -1.7125 -1.6661 -1.6661 -1.6116 -1.6116 -1.4578 -1.4578 -1.3911 -1.3911 0.4385 0.4385 0.5440 0.5440 0.5823 0.5823 0.7077 0.7077 0.7439 0.7439 0.7945 0.7945 0.8253 0.8253 0.8341 0.8341 0.8410 0.8410 0.9133 0.9133 0.9286 0.9286 0.9424 0.9424 1.0332 1.0332 1.0639 1.0639 1.1225 1.1225 1.1529 1.1529 1.2428 1.2428 1.2532 1.2532 1.2586 1.2586 1.3154 1.3154 1.6571 1.6571 1.6750 1.6750 1.6956 1.6956 1.7040 1.7040 1.7712 1.7712 1.7746 1.7746 1.8817 1.8817 1.8998 1.8998 1.9058 1.9058 1.9225 1.9225 1.9618 1.9618 1.9695 1.9695 5.9073 5.9073 6.1033 6.1033 6.1138 6.1138 6.1699 6.1699 8.8077 8.8077 8.8387 8.8387 8.9448 8.9448 9.0012 9.0012 9.2039 9.2039 9.2375 9.2375 9.3985 9.3985 9.4359 9.4359 9.6697 9.6697 9.7128 9.7128 9.8169 9.8169 9.8523 9.8523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3886 0.1359 ( 41455 PWs) bands (ev): -18.5071 -18.5071 -18.5002 -18.5002 -18.4794 -18.4794 -18.4728 -18.4728 -15.2196 -15.2196 -15.2162 -15.2162 -15.2080 -15.2080 -15.2062 -15.2062 -15.0869 -15.0869 -15.0772 -15.0772 -14.9891 -14.9891 -14.9848 -14.9848 -14.9244 -14.9244 -14.9203 -14.9203 -14.8975 -14.8975 -14.8927 -14.8927 -14.5441 -14.5441 -14.5404 -14.5404 -14.4724 -14.4724 -14.4630 -14.4630 -6.5139 -6.5139 -6.4962 -6.4962 -6.4379 -6.4379 -6.4293 -6.4293 -3.7022 -3.7022 -3.6199 -3.6199 -3.4181 -3.4181 -3.4033 -3.4033 -3.0221 -3.0221 -3.0119 -3.0119 -2.7443 -2.7443 -2.6942 -2.6942 -2.6677 -2.6677 -2.6010 -2.6010 -2.5455 -2.5455 -2.4677 -2.4677 -2.4120 -2.4120 -2.3431 -2.3431 -2.1915 -2.1915 -2.1440 -2.1440 -1.8675 -1.8675 -1.8556 -1.8556 -1.8092 -1.8092 -1.7304 -1.7304 -1.7228 -1.7228 -1.5987 -1.5987 -1.4340 -1.4340 -1.3903 -1.3903 0.4643 0.4643 0.5070 0.5070 0.6319 0.6319 0.6835 0.6835 0.7473 0.7473 0.7696 0.7696 0.8453 0.8453 0.8584 0.8584 0.8695 0.8695 0.8990 0.8990 0.9155 0.9155 0.9356 0.9356 1.0463 1.0463 1.0677 1.0677 1.0970 1.0970 1.1091 1.1091 1.2363 1.2363 1.2451 1.2451 1.2888 1.2888 1.3160 1.3160 1.6316 1.6316 1.6458 1.6458 1.7115 1.7115 1.7210 1.7210 1.8052 1.8052 1.8083 1.8083 1.8575 1.8575 1.8698 1.8698 1.9222 1.9222 1.9326 1.9326 1.9572 1.9572 1.9630 1.9630 5.9430 5.9430 6.0261 6.0261 6.1571 6.1571 6.1703 6.1703 8.8177 8.8177 8.8340 8.8340 8.9438 8.9438 8.9949 8.9949 9.2128 9.2128 9.2526 9.2526 9.3904 9.3904 9.4230 9.4230 9.5992 9.5992 9.6272 9.6272 9.8973 9.8973 9.9311 9.9311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 41485 PWs) bands (ev): -18.5295 -18.5295 -18.5075 -18.5075 -18.4798 -18.4798 -18.4588 -18.4588 -15.2598 -15.2598 -15.2463 -15.2463 -15.2112 -15.2112 -15.2046 -15.2046 -15.0278 -15.0278 -14.9906 -14.9906 -14.9876 -14.9876 -14.9723 -14.9723 -14.9142 -14.9142 -14.8923 -14.8923 -14.8876 -14.8876 -14.8826 -14.8826 -14.5566 -14.5566 -14.5468 -14.5468 -14.5119 -14.5119 -14.5031 -14.5031 -6.5777 -6.5777 -6.5480 -6.5480 -6.5053 -6.5053 -6.4794 -6.4794 -3.7442 -3.7442 -3.5066 -3.5066 -3.4169 -3.4169 -3.3940 -3.3940 -2.9484 -2.9484 -2.9352 -2.9352 -2.8256 -2.8256 -2.6681 -2.6681 -2.6613 -2.6613 -2.6090 -2.6090 -2.4718 -2.4718 -2.4578 -2.4578 -2.4200 -2.4200 -2.3815 -2.3815 -2.2306 -2.2306 -2.1966 -2.1966 -1.9590 -1.9590 -1.8941 -1.8941 -1.7854 -1.7854 -1.7254 -1.7254 -1.6969 -1.6969 -1.6072 -1.6072 -1.4847 -1.4847 -1.4449 -1.4449 0.4937 0.4937 0.5898 0.5898 0.7093 0.7093 0.7202 0.7202 0.7266 0.7266 0.7440 0.7440 0.7539 0.7539 0.7937 0.7937 0.8456 0.8456 0.8641 0.8641 0.8828 0.8828 0.9869 0.9869 1.0087 1.0087 1.0236 1.0236 1.1439 1.1439 1.1828 1.1828 1.2372 1.2372 1.3478 1.3478 1.3567 1.3567 1.4028 1.4028 1.7375 1.7375 1.7530 1.7530 1.7783 1.7783 1.8126 1.8126 1.8422 1.8422 1.8628 1.8628 1.9024 1.9024 1.9374 1.9374 1.9927 1.9927 2.0050 2.0050 2.0275 2.0275 2.0443 2.0443 5.4989 5.4989 5.9072 5.9072 6.0345 6.0345 6.0662 6.0662 8.5746 8.5746 8.6894 8.6894 8.7833 8.7833 8.8527 8.8527 9.0568 9.0568 9.2376 9.2376 9.2745 9.2745 9.4415 9.4415 9.5186 9.5186 9.5477 9.5477 9.5757 9.5757 9.7238 9.7238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1359 ( 41460 PWs) bands (ev): -18.5254 -18.5254 -18.5152 -18.5152 -18.4724 -18.4724 -18.4627 -18.4627 -15.2566 -15.2566 -15.2499 -15.2499 -15.2094 -15.2094 -15.2062 -15.2062 -15.0190 -15.0190 -15.0011 -15.0011 -14.9825 -14.9825 -14.9754 -14.9754 -14.9099 -14.9099 -14.8991 -14.8991 -14.8865 -14.8865 -14.8841 -14.8841 -14.5445 -14.5445 -14.5355 -14.5355 -14.5221 -14.5221 -14.5135 -14.5135 -6.5618 -6.5618 -6.5391 -6.5391 -6.5159 -6.5159 -6.4951 -6.4951 -3.6968 -3.6968 -3.5835 -3.5835 -3.4108 -3.4108 -3.3777 -3.3777 -2.9317 -2.9317 -2.9105 -2.9105 -2.7906 -2.7906 -2.7149 -2.7149 -2.6337 -2.6337 -2.6009 -2.6009 -2.5557 -2.5557 -2.5105 -2.5105 -2.3997 -2.3997 -2.3893 -2.3893 -2.1990 -2.1990 -2.1550 -2.1550 -1.9373 -1.9373 -1.9076 -1.9076 -1.7770 -1.7770 -1.7307 -1.7307 -1.6922 -1.6922 -1.6401 -1.6401 -1.4710 -1.4710 -1.4524 -1.4524 0.5299 0.5299 0.6050 0.6050 0.6216 0.6216 0.6525 0.6525 0.7425 0.7425 0.7716 0.7716 0.7903 0.7903 0.8330 0.8330 0.8778 0.8778 0.9050 0.9050 0.9209 0.9209 0.9531 0.9531 0.9859 0.9859 1.0319 1.0319 1.1052 1.1052 1.1211 1.1211 1.2759 1.2759 1.3310 1.3310 1.3621 1.3621 1.3888 1.3888 1.7534 1.7534 1.7609 1.7609 1.7733 1.7733 1.7998 1.7998 1.8395 1.8395 1.8827 1.8827 1.8996 1.8996 1.9289 1.9289 1.9926 1.9926 1.9978 1.9978 2.0348 2.0348 2.0424 2.0424 5.5864 5.5864 5.7791 5.7791 6.0646 6.0646 6.0774 6.0774 8.6031 8.6031 8.6636 8.6636 8.7782 8.7783 8.8217 8.8217 9.1070 9.1070 9.1884 9.1884 9.3379 9.3379 9.4404 9.4404 9.4844 9.4844 9.5220 9.5220 9.6146 9.6146 9.6887 9.6887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1943-0.0000 ( 41469 PWs) bands (ev): -18.5216 -18.5216 -18.5006 -18.5006 -18.4813 -18.4813 -18.4611 -18.4611 -15.2524 -15.2524 -15.2430 -15.2430 -15.2116 -15.2116 -15.2088 -15.2088 -15.0533 -15.0533 -15.0078 -15.0078 -14.9792 -14.9792 -14.9723 -14.9723 -14.9298 -14.9298 -14.9221 -14.9221 -14.8836 -14.8836 -14.8761 -14.8761 -14.5501 -14.5501 -14.5274 -14.5274 -14.5195 -14.5195 -14.4919 -14.4919 -6.5464 -6.5464 -6.5035 -6.5035 -6.4839 -6.4839 -6.4476 -6.4476 -3.7441 -3.7441 -3.5122 -3.5122 -3.4282 -3.4282 -3.4135 -3.4135 -2.9539 -2.9539 -2.9368 -2.9368 -2.8468 -2.8468 -2.7113 -2.7113 -2.6789 -2.6789 -2.6184 -2.6184 -2.5029 -2.5029 -2.4119 -2.4119 -2.3856 -2.3856 -2.3245 -2.3245 -2.2734 -2.2734 -2.1450 -2.1450 -1.9455 -1.9455 -1.8772 -1.8772 -1.8354 -1.8354 -1.7223 -1.7223 -1.6831 -1.6831 -1.5676 -1.5676 -1.5125 -1.5125 -1.4040 -1.4040 0.4863 0.4863 0.5967 0.5967 0.6307 0.6307 0.6984 0.6984 0.7346 0.7346 0.7665 0.7665 0.7847 0.7847 0.7972 0.7972 0.8583 0.8583 0.8815 0.8815 0.9183 0.9183 0.9874 0.9874 1.0053 1.0053 1.0774 1.0774 1.0988 1.0988 1.1619 1.1619 1.1945 1.1945 1.2780 1.2780 1.3232 1.3232 1.3520 1.3520 1.7067 1.7067 1.7471 1.7471 1.7681 1.7681 1.7812 1.7812 1.8130 1.8130 1.8267 1.8267 1.8852 1.8852 1.9171 1.9171 1.9508 1.9508 1.9696 1.9696 1.9770 1.9770 1.9883 1.9883 5.6768 5.6768 6.0029 6.0029 6.1023 6.1023 6.1310 6.1310 8.6376 8.6376 8.7642 8.7642 8.8892 8.8892 8.9299 8.9299 9.0955 9.0955 9.2306 9.2306 9.3270 9.3270 9.4202 9.4202 9.5438 9.5438 9.5877 9.5877 9.6431 9.6431 9.7638 9.7638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1943 0.1359 ( 41473 PWs) bands (ev): -18.5179 -18.5179 -18.5083 -18.5083 -18.4738 -18.4738 -18.4646 -18.4646 -15.2505 -15.2505 -15.2453 -15.2453 -15.2112 -15.2112 -15.2088 -15.2088 -15.0434 -15.0434 -15.0208 -15.0208 -14.9778 -14.9778 -14.9733 -14.9733 -14.9269 -14.9269 -14.9229 -14.9229 -14.8823 -14.8823 -14.8782 -14.8782 -14.5424 -14.5424 -14.5272 -14.5272 -14.5178 -14.5178 -14.5003 -14.5003 -6.5322 -6.5322 -6.5053 -6.5053 -6.4843 -6.4843 -6.4608 -6.4608 -3.7065 -3.7065 -3.5812 -3.5812 -3.4192 -3.4192 -3.3958 -3.3958 -2.9382 -2.9382 -2.9336 -2.9336 -2.8051 -2.8051 -2.7310 -2.7310 -2.6752 -2.6752 -2.6178 -2.6178 -2.5507 -2.5507 -2.4359 -2.4359 -2.3951 -2.3951 -2.3516 -2.3516 -2.2112 -2.2112 -2.1421 -2.1421 -1.9415 -1.9415 -1.9098 -1.9098 -1.8022 -1.8022 -1.7152 -1.7152 -1.6803 -1.6803 -1.5933 -1.5933 -1.4767 -1.4767 -1.4260 -1.4260 0.5115 0.5115 0.5644 0.5644 0.6383 0.6383 0.6681 0.6681 0.7635 0.7635 0.7745 0.7745 0.7905 0.7905 0.8261 0.8261 0.8595 0.8595 0.8793 0.8793 0.9339 0.9339 0.9617 0.9617 1.0217 1.0217 1.0603 1.0603 1.0793 1.0793 1.1102 1.1102 1.2383 1.2383 1.2883 1.2883 1.3124 1.3124 1.3436 1.3436 1.7197 1.7197 1.7347 1.7347 1.7568 1.7568 1.7822 1.7822 1.8319 1.8319 1.8409 1.8409 1.8800 1.8800 1.9062 1.9062 1.9463 1.9463 1.9622 1.9622 1.9840 1.9840 1.9915 1.9915 5.7438 5.7438 5.8956 5.8956 6.1325 6.1325 6.1420 6.1420 8.6694 8.6694 8.7339 8.7339 8.8844 8.8844 8.9145 8.9145 9.1332 9.1332 9.2051 9.2051 9.3496 9.3496 9.4033 9.4033 9.5026 9.5026 9.5729 9.5729 9.6825 9.6825 9.7559 9.7559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3886-0.0000 ( 41483 PWs) bands (ev): -18.5039 -18.5039 -18.4884 -18.4884 -18.4847 -18.4847 -18.4695 -18.4695 -15.2381 -15.2381 -15.2363 -15.2363 -15.2181 -15.2181 -15.2159 -15.2159 -15.0770 -15.0770 -15.0565 -15.0565 -14.9846 -14.9846 -14.9749 -14.9749 -14.9260 -14.9260 -14.9192 -14.9192 -14.8943 -14.8943 -14.8900 -14.8900 -14.5509 -14.5509 -14.5384 -14.5384 -14.4868 -14.4868 -14.4762 -14.4762 -6.4851 -6.4851 -6.4588 -6.4588 -6.4229 -6.4229 -6.4014 -6.4014 -3.7053 -3.7053 -3.5931 -3.5931 -3.4475 -3.4475 -3.4274 -3.4274 -3.0049 -3.0049 -2.9923 -2.9923 -2.8060 -2.8060 -2.7453 -2.7453 -2.6356 -2.6356 -2.5773 -2.5773 -2.5137 -2.5137 -2.4182 -2.4182 -2.3803 -2.3803 -2.3422 -2.3422 -2.2287 -2.2287 -2.1482 -2.1482 -1.9028 -1.9028 -1.8714 -1.8714 -1.8303 -1.8303 -1.7396 -1.7396 -1.6553 -1.6553 -1.5880 -1.5880 -1.4481 -1.4481 -1.3728 -1.3728 0.4770 0.4770 0.5327 0.5327 0.6029 0.6029 0.6506 0.6506 0.7423 0.7423 0.7989 0.7989 0.8125 0.8125 0.8381 0.8381 0.8504 0.8504 0.8810 0.8810 0.9032 0.9032 0.9512 0.9512 1.0177 1.0177 1.0810 1.0810 1.1027 1.1027 1.1170 1.1170 1.1885 1.1885 1.2247 1.2247 1.2472 1.2472 1.2826 1.2826 1.6832 1.6832 1.6888 1.6888 1.6965 1.6965 1.7125 1.7125 1.7532 1.7532 1.7709 1.7709 1.8778 1.8778 1.9137 1.9137 1.9154 1.9154 1.9213 1.9213 1.9322 1.9322 1.9418 1.9418 5.9964 5.9964 6.1511 6.1511 6.1614 6.1614 6.2064 6.2064 8.7732 8.7732 8.8636 8.8636 8.9783 8.9783 9.0035 9.0035 9.1887 9.1887 9.2851 9.2851 9.3663 9.3663 9.4179 9.4179 9.6554 9.6554 9.6918 9.6918 9.7500 9.7500 9.7984 9.7984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3886 0.1359 ( 41469 PWs) bands (ev): -18.5016 -18.5016 -18.4954 -18.4954 -18.4778 -18.4778 -18.4718 -18.4718 -15.2392 -15.2392 -15.2365 -15.2365 -15.2175 -15.2175 -15.2147 -15.2147 -15.0718 -15.0718 -15.0614 -15.0614 -14.9846 -14.9846 -14.9796 -14.9796 -14.9221 -14.9221 -14.9173 -14.9173 -14.8948 -14.8948 -14.8911 -14.8911 -14.5478 -14.5478 -14.5415 -14.5415 -14.4842 -14.4842 -14.4789 -14.4789 -6.4782 -6.4782 -6.4650 -6.4650 -6.4179 -6.4179 -6.4073 -6.4073 -3.6899 -3.6899 -3.6178 -3.6178 -3.4418 -3.4418 -3.4247 -3.4247 -3.0063 -3.0063 -2.9966 -2.9966 -2.7681 -2.7681 -2.7191 -2.7191 -2.6472 -2.6472 -2.6043 -2.6043 -2.5479 -2.5479 -2.4540 -2.4540 -2.3657 -2.3657 -2.3320 -2.3320 -2.1956 -2.1956 -2.1483 -2.1483 -1.9038 -1.9038 -1.8819 -1.8819 -1.8167 -1.8167 -1.7462 -1.7462 -1.6606 -1.6606 -1.5902 -1.5902 -1.4295 -1.4295 -1.3882 -1.3882 0.4991 0.4991 0.5266 0.5266 0.6166 0.6166 0.6388 0.6388 0.7490 0.7490 0.7789 0.7789 0.8174 0.8174 0.8399 0.8399 0.8624 0.8624 0.8834 0.8834 0.9069 0.9069 0.9293 0.9293 1.0404 1.0404 1.0724 1.0724 1.0809 1.0809 1.0928 1.0928 1.1994 1.1994 1.2284 1.2284 1.2604 1.2604 1.2829 1.2829 1.6489 1.6489 1.6613 1.6613 1.7069 1.7069 1.7177 1.7177 1.7985 1.7985 1.8068 1.8068 1.8550 1.8550 1.8745 1.8745 1.9234 1.9234 1.9299 1.9299 1.9381 1.9381 1.9448 1.9448 6.0224 6.0224 6.0866 6.0866 6.1991 6.1991 6.2089 6.2089 8.7936 8.7936 8.8388 8.8388 8.9769 8.9769 9.0064 9.0064 9.2048 9.2048 9.2815 9.2815 9.3462 9.3462 9.3908 9.3908 9.6308 9.6308 9.6640 9.6640 9.8102 9.8102 9.8395 9.8395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 41530 PWs) bands (ev): -18.5155 -18.5155 -18.5071 -18.5071 -18.4686 -18.4686 -18.4605 -18.4605 -15.3041 -15.3041 -15.2980 -15.2980 -15.2260 -15.2260 -15.2233 -15.2233 -15.0047 -15.0047 -14.9889 -14.9889 -14.9785 -14.9785 -14.9741 -14.9741 -14.9039 -14.9039 -14.8953 -14.8953 -14.8874 -14.8874 -14.8868 -14.8868 -14.5459 -14.5459 -14.5290 -14.5290 -14.5093 -14.5093 -14.4935 -14.4935 -6.5283 -6.5283 -6.5194 -6.5194 -6.4945 -6.4945 -6.4656 -6.4656 -3.6821 -3.6821 -3.5878 -3.5878 -3.4418 -3.4418 -3.4374 -3.4374 -3.0203 -3.0203 -3.0068 -3.0068 -2.7698 -2.7698 -2.6889 -2.6889 -2.5812 -2.5812 -2.5184 -2.5184 -2.4753 -2.4753 -2.4488 -2.4488 -2.4249 -2.4249 -2.3559 -2.3559 -2.2181 -2.2181 -2.1741 -2.1741 -1.9027 -1.9027 -1.8322 -1.8322 -1.8110 -1.8110 -1.7312 -1.7312 -1.6406 -1.6406 -1.6005 -1.6005 -1.4596 -1.4596 -1.4097 -1.4097 0.5258 0.5258 0.5826 0.5826 0.6265 0.6265 0.7075 0.7075 0.7244 0.7244 0.7460 0.7460 0.7557 0.7557 0.8059 0.8059 0.8395 0.8395 0.8484 0.8484 0.9120 0.9120 0.9256 0.9256 0.9358 0.9358 1.0124 1.0124 1.1085 1.1085 1.1739 1.1739 1.2158 1.2158 1.2821 1.2821 1.3153 1.3153 1.3369 1.3369 1.7256 1.7256 1.7612 1.7612 1.7656 1.7656 1.7805 1.7805 1.7949 1.7949 1.8101 1.8101 1.8255 1.8255 1.8692 1.8692 2.0072 2.0072 2.0216 2.0216 2.0306 2.0306 2.0456 2.0456 5.8548 5.8548 5.9903 5.9903 6.1046 6.1046 6.1200 6.1200 8.5858 8.5858 8.6606 8.6606 8.7673 8.7673 8.7841 8.7841 9.0162 9.0162 9.1584 9.1584 9.2773 9.2773 9.3295 9.3295 9.4787 9.4787 9.5457 9.5457 9.5599 9.5599 9.6548 9.6548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1359 ( 41485 PWs) bands (ev): -18.5137 -18.5137 -18.5095 -18.5095 -18.4663 -18.4663 -18.4623 -18.4623 -15.3024 -15.3024 -15.2993 -15.2993 -15.2256 -15.2256 -15.2242 -15.2242 -15.0004 -15.0004 -14.9923 -14.9923 -14.9780 -14.9780 -14.9757 -14.9757 -14.9019 -14.9019 -14.8976 -14.8976 -14.8875 -14.8875 -14.8864 -14.8864 -14.5415 -14.5415 -14.5329 -14.5329 -14.5054 -14.5054 -14.4974 -14.4974 -6.5244 -6.5244 -6.5191 -6.5191 -6.4900 -6.4900 -6.4746 -6.4746 -3.6620 -3.6620 -3.6147 -3.6147 -3.4464 -3.4464 -3.4336 -3.4336 -3.0042 -3.0042 -2.9936 -2.9936 -2.7519 -2.7519 -2.7087 -2.7087 -2.5785 -2.5785 -2.5360 -2.5360 -2.4978 -2.4978 -2.4734 -2.4734 -2.4176 -2.4176 -2.3669 -2.3669 -2.1795 -2.1795 -2.1593 -2.1593 -1.8770 -1.8770 -1.8416 -1.8416 -1.7882 -1.7882 -1.7449 -1.7449 -1.6563 -1.6563 -1.6353 -1.6353 -1.4406 -1.4406 -1.4171 -1.4171 0.5511 0.5511 0.5779 0.5779 0.6451 0.6451 0.6820 0.6820 0.7409 0.7409 0.7486 0.7486 0.7619 0.7619 0.7997 0.7997 0.8425 0.8425 0.8466 0.8466 0.9035 0.9035 0.9224 0.9224 0.9543 0.9543 0.9945 0.9945 1.1096 1.1096 1.1411 1.1411 1.2397 1.2397 1.2699 1.2699 1.3201 1.3201 1.3308 1.3308 1.7332 1.7332 1.7553 1.7553 1.7653 1.7653 1.7683 1.7683 1.7988 1.7988 1.8067 1.8067 1.8449 1.8449 1.8638 1.8638 2.0099 2.0099 2.0168 2.0168 2.0353 2.0353 2.0425 2.0425 5.8906 5.8906 5.9599 5.9599 6.1050 6.1050 6.1164 6.1164 8.6077 8.6077 8.6482 8.6482 8.7516 8.7516 8.7632 8.7632 9.0601 9.0601 9.1276 9.1276 9.2756 9.2756 9.3002 9.3002 9.5037 9.5037 9.5436 9.5436 9.5900 9.5900 9.6409 9.6409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1943-0.0000 ( 41460 PWs) bands (ev): -18.5085 -18.5085 -18.5004 -18.5004 -18.4704 -18.4704 -18.4626 -18.4626 -15.2915 -15.2915 -15.2873 -15.2873 -15.2278 -15.2278 -15.2259 -15.2259 -15.0220 -15.0220 -15.0007 -15.0007 -14.9692 -14.9692 -14.9657 -14.9657 -14.9346 -14.9346 -14.9211 -14.9211 -14.8781 -14.8781 -14.8753 -14.8753 -14.5495 -14.5495 -14.5257 -14.5257 -14.5079 -14.5079 -14.5047 -14.5047 -6.4826 -6.4826 -6.4789 -6.4789 -6.4595 -6.4595 -6.4300 -6.4300 -3.6821 -3.6821 -3.5791 -3.5791 -3.4639 -3.4639 -3.4512 -3.4512 -2.9979 -2.9979 -2.9724 -2.9724 -2.8235 -2.8235 -2.7438 -2.7438 -2.6231 -2.6231 -2.5340 -2.5340 -2.4884 -2.4884 -2.4202 -2.4202 -2.3230 -2.3230 -2.3102 -2.3102 -2.2401 -2.2401 -2.1761 -2.1761 -1.9451 -1.9451 -1.8928 -1.8928 -1.8144 -1.8144 -1.7506 -1.7506 -1.6163 -1.6163 -1.5544 -1.5544 -1.4728 -1.4728 -1.3862 -1.3862 0.5355 0.5355 0.5679 0.5679 0.6193 0.6193 0.6678 0.6678 0.6979 0.6979 0.7202 0.7202 0.7759 0.7759 0.7906 0.7906 0.8666 0.8666 0.8778 0.8778 0.9118 0.9118 0.9402 0.9402 0.9602 0.9602 1.0079 1.0079 1.1004 1.1004 1.1670 1.1670 1.1894 1.1894 1.2491 1.2491 1.2753 1.2753 1.2921 1.2921 1.6928 1.6928 1.7487 1.7487 1.7656 1.7656 1.7699 1.7699 1.7884 1.7884 1.8134 1.8134 1.8272 1.8272 1.8674 1.8674 1.9587 1.9587 1.9644 1.9644 1.9824 1.9824 1.9922 1.9922 5.9637 5.9637 6.0758 6.0758 6.1688 6.1688 6.1817 6.1817 8.6597 8.6597 8.7483 8.7483 8.8577 8.8577 8.8924 8.8924 9.0912 9.0912 9.2152 9.2152 9.2877 9.2877 9.3709 9.3709 9.4852 9.4852 9.5169 9.5169 9.6087 9.6087 9.7175 9.7175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1943 0.1359 ( 41472 PWs) bands (ev): -18.5067 -18.5067 -18.5027 -18.5027 -18.4681 -18.4681 -18.4643 -18.4643 -15.2905 -15.2905 -15.2883 -15.2883 -15.2275 -15.2275 -15.2263 -15.2263 -15.0167 -15.0167 -15.0061 -15.0061 -14.9683 -14.9683 -14.9659 -14.9659 -14.9318 -14.9318 -14.9251 -14.9251 -14.8775 -14.8775 -14.8757 -14.8757 -14.5433 -14.5433 -14.5313 -14.5313 -14.5073 -14.5073 -14.5054 -14.5054 -6.4815 -6.4815 -6.4779 -6.4779 -6.4536 -6.4536 -6.4382 -6.4382 -3.6647 -3.6647 -3.6081 -3.6081 -3.4597 -3.4597 -3.4479 -3.4479 -2.9850 -2.9850 -2.9716 -2.9716 -2.7908 -2.7908 -2.7438 -2.7438 -2.6341 -2.6341 -2.5952 -2.5952 -2.4632 -2.4632 -2.4227 -2.4227 -2.3457 -2.3457 -2.3264 -2.3264 -2.2023 -2.2023 -2.1689 -2.1689 -1.9414 -1.9414 -1.8957 -1.8957 -1.8221 -1.8221 -1.7516 -1.7516 -1.6003 -1.6003 -1.5537 -1.5537 -1.4570 -1.4570 -1.4106 -1.4106 0.5464 0.5464 0.5615 0.5615 0.6289 0.6289 0.6552 0.6552 0.7008 0.7008 0.7154 0.7154 0.7795 0.7795 0.7940 0.7940 0.8710 0.8710 0.8798 0.8798 0.9019 0.9019 0.9241 0.9241 0.9852 0.9852 1.0127 1.0127 1.1020 1.1020 1.1310 1.1310 1.2184 1.2184 1.2447 1.2447 1.2748 1.2748 1.2848 1.2848 1.7114 1.7114 1.7389 1.7389 1.7501 1.7501 1.7687 1.7687 1.7895 1.7895 1.8075 1.8075 1.8487 1.8487 1.8615 1.8615 1.9577 1.9577 1.9600 1.9600 1.9863 1.9863 1.9920 1.9920 5.9900 5.9900 6.0455 6.0455 6.1740 6.1740 6.1824 6.1824 8.6852 8.6852 8.7319 8.7319 8.8560 8.8560 8.8735 8.8735 9.1227 9.1227 9.1849 9.1849 9.2993 9.2993 9.3497 9.3497 9.4775 9.4775 9.5108 9.5108 9.6429 9.6429 9.6942 9.6942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3886-0.0000 ( 41510 PWs) bands (ev): -18.4924 -18.4924 -18.4850 -18.4850 -18.4778 -18.4778 -18.4705 -18.4705 -15.2639 -15.2639 -15.2621 -15.2621 -15.2385 -15.2385 -15.2370 -15.2370 -15.0344 -15.0344 -15.0190 -15.0190 -14.9906 -14.9906 -14.9814 -14.9814 -14.9239 -14.9239 -14.9134 -14.9134 -14.8914 -14.8914 -14.8875 -14.8875 -14.5486 -14.5486 -14.5312 -14.5312 -14.5163 -14.5163 -14.5092 -14.5092 -6.4135 -6.4135 -6.4051 -6.4051 -6.3951 -6.3951 -6.3764 -6.3764 -3.6511 -3.6511 -3.5738 -3.5738 -3.5258 -3.5258 -3.4923 -3.4923 -2.9672 -2.9672 -2.9316 -2.9316 -2.8848 -2.8848 -2.8061 -2.8061 -2.5864 -2.5864 -2.5399 -2.5399 -2.4976 -2.4976 -2.4365 -2.4365 -2.2827 -2.2827 -2.2611 -2.2611 -2.2013 -2.2013 -2.1722 -2.1722 -1.9711 -1.9711 -1.9362 -1.9362 -1.8856 -1.8856 -1.8393 -1.8393 -1.5658 -1.5658 -1.5023 -1.5023 -1.4406 -1.4406 -1.3895 -1.3895 0.5568 0.5568 0.5647 0.5647 0.5923 0.5923 0.6214 0.6214 0.7164 0.7164 0.7329 0.7329 0.7585 0.7585 0.7745 0.7745 0.8512 0.8512 0.8813 0.8813 0.8884 0.8884 0.9283 0.9283 1.0155 1.0155 1.0405 1.0405 1.0784 1.0784 1.1130 1.1130 1.1678 1.1678 1.1911 1.1911 1.2039 1.2039 1.2211 1.2211 1.6800 1.6800 1.7126 1.7126 1.7228 1.7228 1.7341 1.7341 1.7816 1.7816 1.8103 1.8103 1.8425 1.8425 1.8760 1.8760 1.9000 1.9000 1.9104 1.9104 1.9214 1.9214 1.9288 1.9288 6.1546 6.1546 6.2138 6.2138 6.2358 6.2358 6.2559 6.2559 8.8113 8.8113 8.9009 8.9009 8.9668 8.9668 9.0018 9.0018 9.2415 9.2415 9.3189 9.3189 9.3835 9.3835 9.4047 9.4047 9.5814 9.5814 9.6110 9.6110 9.6557 9.6557 9.7448 9.7448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3886 0.1359 ( 41477 PWs) bands (ev): -18.4911 -18.4911 -18.4877 -18.4877 -18.4751 -18.4751 -18.4718 -18.4718 -15.2644 -15.2644 -15.2631 -15.2631 -15.2376 -15.2376 -15.2361 -15.2361 -15.0320 -15.0320 -15.0245 -15.0245 -14.9864 -14.9864 -14.9815 -14.9815 -14.9220 -14.9220 -14.9163 -14.9163 -14.8908 -14.8908 -14.8884 -14.8884 -14.5448 -14.5448 -14.5363 -14.5363 -14.5137 -14.5137 -14.5103 -14.5103 -6.4121 -6.4121 -6.4083 -6.4083 -6.3893 -6.3893 -6.3804 -6.3804 -3.6420 -3.6420 -3.5963 -3.5963 -3.5139 -3.5139 -3.4912 -3.4912 -2.9733 -2.9733 -2.9584 -2.9584 -2.8199 -2.8199 -2.7707 -2.7707 -2.6401 -2.6401 -2.6276 -2.6276 -2.4594 -2.4594 -2.4079 -2.4079 -2.2793 -2.2793 -2.2545 -2.2545 -2.2051 -2.2051 -2.1797 -2.1797 -1.9686 -1.9686 -1.9343 -1.9343 -1.8844 -1.8844 -1.8294 -1.8294 -1.5545 -1.5545 -1.5127 -1.5127 -1.4347 -1.4347 -1.4031 -1.4031 0.5533 0.5533 0.5652 0.5652 0.5990 0.5990 0.6146 0.6146 0.7253 0.7253 0.7371 0.7371 0.7616 0.7616 0.7784 0.7784 0.8502 0.8502 0.8652 0.8652 0.8898 0.8898 0.9080 0.9080 1.0320 1.0320 1.0455 1.0455 1.0785 1.0785 1.0966 1.0966 1.1776 1.1776 1.1919 1.1919 1.2099 1.2099 1.2215 1.2215 1.6902 1.6902 1.7021 1.7021 1.7225 1.7225 1.7293 1.7293 1.7939 1.7939 1.8170 1.8170 1.8359 1.8359 1.8565 1.8565 1.9023 1.9023 1.9051 1.9051 1.9297 1.9297 1.9333 1.9333 6.1637 6.1637 6.1892 6.1892 6.2510 6.2510 6.2574 6.2574 8.8319 8.8319 8.8752 8.8752 8.9845 8.9845 9.0007 9.0007 9.2473 9.2473 9.3113 9.3113 9.3462 9.3462 9.4018 9.4018 9.5809 9.5809 9.6083 9.6083 9.6868 9.6868 9.7287 9.7287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.8278 ev ! total energy = -808.40673162 Ry Harris-Foulkes estimate = -808.40673163 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -325.04986535 Ry hartree contribution = 240.72629084 Ry xc contribution = -208.36676428 Ry ewald contribution = -515.71639284 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file CsIO4.save init_run : 23.00s CPU 16.92s WALL ( 1 calls) electrons : 1080.63s CPU 823.76s WALL ( 1 calls) Called by init_run: wfcinit : 20.14s CPU 14.87s WALL ( 1 calls) potinit : 0.39s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 851.71s CPU 700.25s WALL ( 15 calls) sum_band : 208.70s CPU 108.58s WALL ( 15 calls) v_of_rho : 0.50s CPU 0.26s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.48s CPU 0.24s WALL ( 16 calls) newd : 19.63s CPU 14.39s WALL ( 16 calls) mix_rho : 0.68s CPU 0.39s WALL ( 15 calls) Called by c_bands: init_us_2 : 8.76s CPU 4.62s WALL ( 558 calls) cegterg : 729.48s CPU 637.09s WALL ( 270 calls) Called by sum_band: sum_band:bec : 7.48s CPU 4.06s WALL ( 270 calls) addusdens : 5.33s CPU 3.60s WALL ( 15 calls) Called by *egterg: h_psi : 452.88s CPU 362.18s WALL ( 1104 calls) s_psi : 56.82s CPU 56.72s WALL ( 1104 calls) g_psi : 1.95s CPU 2.01s WALL ( 816 calls) cdiaghg : 73.52s CPU 74.53s WALL ( 1086 calls) cegterg:over : 50.92s CPU 50.98s WALL ( 816 calls) cegterg:upda : 47.98s CPU 49.43s WALL ( 816 calls) cegterg:last : 17.38s CPU 17.41s WALL ( 271 calls) cdiaghg:chol : 4.84s CPU 4.98s WALL ( 1086 calls) cdiaghg:inve : 3.64s CPU 3.69s WALL ( 1086 calls) cdiaghg:para : 6.94s CPU 6.98s WALL ( 2172 calls) Called by h_psi: h_psi:vloc : 315.70s CPU 225.86s WALL ( 1104 calls) h_psi:vnl : 131.26s CPU 131.48s WALL ( 1104 calls) add_vuspsi : 64.10s CPU 64.28s WALL ( 1104 calls) General routines calbec : 140.65s CPU 104.60s WALL ( 1374 calls) fft : 0.92s CPU 0.50s WALL ( 480 calls) ffts : 0.22s CPU 0.11s WALL ( 124 calls) fftw : 396.73s CPU 259.00s WALL ( 660192 calls) interpolate : 0.44s CPU 0.23s WALL ( 124 calls) Parallel routines fft_scatter : 125.51s CPU 102.27s WALL ( 660796 calls) PWSCF : 18m43.42s CPU 14m28.26s WALL This run was terminated on: 0:46:33 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=