Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:29:31 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 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 119 117 31 8459 8284 1155 Max 120 118 32 8462 8320 1162 Sum 4301 4235 1143 304559 298875 41709 bravais-lattice index = 14 lattice parameter (alat) = 11.3554 a.u. unit-cell volume = 3092.6330 (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)= 11.355363 celldm(2)= 1.292062 celldm(3)= 1.634715 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 1.292062 0.000000 ) a(3) = ( 0.000000 0.000000 1.634715 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.773957 -0.000000 ) b(3) = ( 0.000000 0.000000 0.611728 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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) Cl 7.00 35.45300 Cl( 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6460310 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8173573 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6460310 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8173573 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6460310 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8173573 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6460310 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8173573 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2039092), wk = 0.0333333 k( 3) = ( 0.0000000 0.1934892 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1934892 0.2039092), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3869784 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3869784 0.2039092), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2039092), wk = 0.0666667 k( 9) = ( 0.2000000 0.1934892 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1934892 0.2039092), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3869784 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3869784 0.2039092), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2039092), wk = 0.0666667 k( 15) = ( 0.4000000 0.1934892 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1934892 0.2039092), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3869784 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3869784 0.2039092), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 304559 G-vectors FFT dimensions: ( 72, 90, 108) Smooth grid: 298875 G-vectors FFT dimensions: ( 72, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.14 Mb ( 2096, 192) NL pseudopotentials 9.72 Mb ( 1048, 608) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.06 Mb ( 8461) G-vector shells 0.03 Mb ( 4107) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 24.56 Mb ( 2096, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 3.56 Mb ( 608, 2, 192) Arrays for rho mixing 2.37 Mb ( 19440, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 159.84720, renormalised to 160.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 18.9 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 100.8 secs total energy = -810.38568871 Ry Harris-Foulkes estimate = -815.23259978 Ry estimated scf accuracy < 6.40158011 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-03, avg # of iterations = 4.9 total cpu time spent up to now is 176.6 secs total energy = -811.61214704 Ry Harris-Foulkes estimate = -815.60107198 Ry estimated scf accuracy < 8.37032539 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-03, avg # of iterations = 2.7 total cpu time spent up to now is 221.6 secs total energy = -812.70661966 Ry Harris-Foulkes estimate = -812.83129703 Ry estimated scf accuracy < 0.33683984 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 5.0 total cpu time spent up to now is 307.9 secs total energy = -813.38817489 Ry Harris-Foulkes estimate = -813.49645392 Ry estimated scf accuracy < 0.28655050 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 1.2 total cpu time spent up to now is 348.7 secs total energy = -813.37988673 Ry Harris-Foulkes estimate = -813.40467893 Ry estimated scf accuracy < 0.06791995 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-05, avg # of iterations = 4.7 total cpu time spent up to now is 417.6 secs total energy = -813.41675517 Ry Harris-Foulkes estimate = -813.41929754 Ry estimated scf accuracy < 0.00653535 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-06, avg # of iterations = 9.1 total cpu time spent up to now is 478.5 secs total energy = -813.41689919 Ry Harris-Foulkes estimate = -813.41729969 Ry estimated scf accuracy < 0.00118660 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.42E-07, avg # of iterations = 5.1 total cpu time spent up to now is 550.9 secs total energy = -813.41770228 Ry Harris-Foulkes estimate = -813.41770610 Ry estimated scf accuracy < 0.00008651 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-08, avg # of iterations = 3.2 total cpu time spent up to now is 596.0 secs total energy = -813.41768039 Ry Harris-Foulkes estimate = -813.41770854 Ry estimated scf accuracy < 0.00007857 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-08, avg # of iterations = 2.2 total cpu time spent up to now is 641.0 secs total energy = -813.41768404 Ry Harris-Foulkes estimate = -813.41768843 Ry estimated scf accuracy < 0.00001475 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-09, avg # of iterations = 4.0 total cpu time spent up to now is 707.4 secs total energy = -813.41769017 Ry Harris-Foulkes estimate = -813.41769058 Ry estimated scf accuracy < 0.00000146 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-10, avg # of iterations = 4.5 total cpu time spent up to now is 755.5 secs total energy = -813.41769019 Ry Harris-Foulkes estimate = -813.41769042 Ry estimated scf accuracy < 0.00000056 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-10, avg # of iterations = 4.0 total cpu time spent up to now is 812.8 secs total energy = -813.41769035 Ry Harris-Foulkes estimate = -813.41769038 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-11, avg # of iterations = 4.2 total cpu time spent up to now is 860.9 secs total energy = -813.41769035 Ry Harris-Foulkes estimate = -813.41769036 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 4.0 total cpu time spent up to now is 941.9 secs total energy = -813.41769037 Ry Harris-Foulkes estimate = -813.41769037 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-12, avg # of iterations = 1.0 total cpu time spent up to now is 981.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 37289 PWs) bands (ev): -24.2637 -24.2637 -24.2578 -24.2578 -24.2494 -24.2494 -24.2455 -24.2455 -18.0287 -18.0287 -18.0068 -18.0068 -17.9997 -17.9997 -17.9834 -17.9834 -17.7403 -17.7403 -17.7304 -17.7304 -17.7153 -17.7153 -17.7123 -17.7123 -17.6431 -17.6431 -17.6399 -17.6399 -17.6294 -17.6294 -17.6283 -17.6283 -14.9203 -14.9203 -14.8973 -14.8973 -14.8952 -14.8952 -14.8920 -14.8920 -7.2067 -7.2067 -7.1653 -7.1653 -7.0500 -7.0500 -7.0463 -7.0463 -4.9613 -4.9613 -4.9446 -4.9446 -4.8400 -4.8400 -4.8180 -4.8180 -4.8140 -4.8140 -4.7870 -4.7870 -4.7855 -4.7855 -4.7100 -4.7100 -4.6540 -4.6540 -4.6109 -4.6109 -4.6051 -4.6051 -4.5620 -4.5620 -3.7643 -3.7643 -3.6840 -3.6840 -3.6240 -3.6240 -3.5363 -3.5363 -2.5889 -2.5889 -2.5504 -2.5504 -2.5147 -2.5147 -2.3234 -2.3234 -2.2949 -2.2949 -2.2910 -2.2910 -2.2373 -2.2373 -2.0393 -2.0393 -1.0466 -1.0466 -0.9875 -0.9875 -0.9248 -0.9248 -0.9141 -0.9141 -0.8569 -0.8569 -0.8340 -0.8340 -0.7500 -0.7500 -0.6461 -0.6461 -0.6230 -0.6230 -0.5582 -0.5582 -0.4746 -0.4746 -0.4707 -0.4707 -0.3599 -0.3599 -0.2550 -0.2550 -0.2181 -0.2181 -0.1798 -0.1798 -0.1669 -0.1669 -0.1507 -0.1507 -0.0823 -0.0823 -0.0357 -0.0357 1.7328 1.7328 1.8387 1.8387 1.8536 1.8536 1.8913 1.8913 1.9414 1.9414 1.9506 1.9506 1.9698 1.9698 1.9720 1.9720 1.9853 1.9853 2.0244 2.0244 2.0398 2.0398 2.0525 2.0525 8.2218 8.2218 9.0120 9.0120 9.1731 9.1731 9.4113 9.4113 9.4958 9.4958 9.7061 9.7061 9.8776 9.8776 10.0207 10.0207 10.0538 10.0538 10.1447 10.1448 10.1548 10.1548 10.3078 10.3078 10.3976 10.3976 10.4042 10.4042 10.5280 10.5281 10.6843 10.6843 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 0.2039 ( 37365 PWs) bands (ev): -24.2622 -24.2622 -24.2593 -24.2593 -24.2484 -24.2484 -24.2465 -24.2465 -18.0232 -18.0232 -18.0122 -18.0122 -17.9956 -17.9956 -17.9875 -17.9875 -17.7379 -17.7379 -17.7329 -17.7329 -17.7146 -17.7146 -17.7131 -17.7131 -17.6423 -17.6423 -17.6407 -17.6407 -17.6291 -17.6291 -17.6286 -17.6286 -14.9140 -14.9140 -14.9015 -14.9015 -14.8960 -14.8960 -14.8933 -14.8933 -7.1986 -7.1986 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9.6557 9.7009 9.7009 9.8554 9.8554 9.9376 9.9376 10.1331 10.1331 10.1924 10.1924 10.3506 10.3506 10.5432 10.5432 10.5707 10.5707 10.6138 10.6138 10.6609 10.6609 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 0.1935-0.0000 ( 37370 PWs) bands (ev): -24.2625 -24.2625 -24.2581 -24.2581 -24.2494 -24.2494 -24.2464 -24.2464 -18.0266 -18.0266 -18.0128 -18.0128 -17.9946 -17.9946 -17.9848 -17.9848 -17.7377 -17.7377 -17.7283 -17.7283 -17.7197 -17.7197 -17.7154 -17.7154 -17.6415 -17.6415 -17.6388 -17.6388 -17.6309 -17.6309 -17.6296 -17.6296 -14.9134 -14.9134 -14.8978 -14.8978 -14.8944 -14.8944 -14.8914 -14.8914 -7.1958 -7.1958 -7.1726 -7.1726 -7.0833 -7.0833 -7.0751 -7.0751 -4.9309 -4.9309 -4.8916 -4.8916 -4.8417 -4.8417 -4.8094 -4.8094 -4.7959 -4.7959 -4.7859 -4.7859 -4.7645 -4.7645 -4.7062 -4.7062 -4.6827 -4.6827 -4.6410 -4.6410 -4.6369 -4.6369 -4.5807 -4.5807 -3.7321 -3.7321 -3.6637 -3.6637 -3.6246 -3.6246 -3.5520 -3.5520 -2.5917 -2.5917 -2.5096 -2.5096 -2.4529 -2.4529 -2.3558 -2.3558 -2.3147 -2.3147 -2.2778 -2.2778 -2.2031 -2.2031 -2.0913 -2.0913 -1.0313 -1.0313 -0.9462 -0.9462 -0.9321 -0.9321 -0.8573 -0.8573 -0.8224 -0.8224 -0.8080 -0.8080 -0.7139 -0.7139 -0.6572 -0.6572 -0.5989 -0.5989 -0.5659 -0.5659 -0.5063 -0.5063 -0.4238 -0.4238 -0.3920 -0.3920 -0.3236 -0.3236 -0.2817 -0.2817 -0.2404 -0.2404 -0.1943 -0.1943 -0.1600 -0.1600 -0.1398 -0.1398 -0.0575 -0.0575 1.7287 1.7287 1.8509 1.8509 1.8572 1.8572 1.8761 1.8761 1.9107 1.9107 1.9728 1.9728 1.9787 1.9787 1.9845 1.9845 1.9995 1.9995 2.0219 2.0219 2.0450 2.0450 2.0583 2.0583 8.4999 8.4999 9.0688 9.0688 9.3082 9.3082 9.4025 9.4025 9.5140 9.5140 9.6216 9.6216 9.7635 9.7635 10.0349 10.0349 10.0614 10.0614 10.1963 10.1963 10.2375 10.2375 10.2818 10.2819 10.4099 10.4099 10.5084 10.5085 10.5247 10.5247 10.6004 10.6005 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 0.1935 0.2039 ( 37381 PWs) bands (ev): -24.2613 -24.2613 -24.2590 -24.2590 -24.2488 -24.2488 -24.2473 -24.2473 -18.0220 -18.0220 -18.0145 -18.0145 -17.9938 -17.9938 -17.9883 -17.9883 -17.7354 -17.7354 -17.7307 -17.7307 -17.7187 -17.7187 -17.7165 -17.7165 -17.6408 -17.6408 -17.6395 -17.6395 -17.6306 -17.6306 -17.6300 -17.6300 -14.9094 -14.9094 -14.9013 -14.9013 -14.8942 -14.8942 -14.8921 -14.8921 -7.1908 -7.1908 -7.1787 -7.1787 -7.0788 -7.0788 -7.0744 -7.0744 -4.9157 -4.9157 -4.8961 -4.8961 -4.8429 -4.8429 -4.8309 -4.8309 -4.7926 -4.7926 -4.7776 -4.7776 -4.7456 -4.7456 -4.7123 -4.7123 -4.6861 -4.6861 -4.6423 -4.6423 -4.6385 -4.6385 -4.6185 -4.6185 -3.6973 -3.6973 -3.6533 -3.6533 -3.6196 -3.6196 -3.5737 -3.5737 -2.5453 -2.5453 -2.5033 -2.5033 -2.4308 -2.4308 -2.3662 -2.3662 -2.3628 -2.3628 -2.2882 -2.2882 -2.2153 -2.2153 -2.1244 -2.1244 -0.9597 -0.9597 -0.9048 -0.9048 -0.8796 -0.8796 -0.8546 -0.8546 -0.8440 -0.8440 -0.7980 -0.7980 -0.7589 -0.7589 -0.6873 -0.6873 -0.6320 -0.6320 -0.5224 -0.5224 -0.4449 -0.4449 -0.4111 -0.4111 -0.4010 -0.4010 -0.3506 -0.3506 -0.2945 -0.2945 -0.2741 -0.2741 -0.2135 -0.2135 -0.1721 -0.1721 -0.1387 -0.1387 -0.0817 -0.0817 1.7659 1.7659 1.8328 1.8328 1.8715 1.8715 1.9006 1.9006 1.9239 1.9239 1.9450 1.9450 1.9535 1.9535 1.9710 1.9710 1.9925 1.9925 2.0109 2.0109 2.0562 2.0562 2.0602 2.0602 8.7478 8.7478 9.1179 9.1179 9.1789 9.1789 9.3517 9.3517 9.5245 9.5245 9.7024 9.7024 9.7735 9.7735 9.8670 9.8670 9.8813 9.8813 10.1174 10.1174 10.1757 10.1757 10.3292 10.3293 10.4751 10.4751 10.5327 10.5327 10.5355 10.5355 10.6151 10.6151 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 = 0.0000-0.3870 0.0000 ( 37326 PWs) bands (ev): -24.2599 -24.2599 -24.2599 -24.2599 -24.2483 -24.2483 -24.2483 -24.2483 -18.0207 -18.0207 -18.0207 -18.0207 -17.9887 -17.9887 -17.9887 -17.9887 -17.7300 -17.7300 -17.7300 -17.7300 -17.7219 -17.7219 -17.7219 -17.7219 -17.6383 -17.6383 -17.6383 -17.6383 -17.6321 -17.6321 -17.6321 -17.6321 -14.9016 -14.9016 -14.9016 -14.9016 -14.8930 -14.8930 -14.8930 -14.8930 -7.1734 -7.1734 -7.1734 -7.1734 -7.1189 -7.1189 -7.1189 -7.1189 -4.8630 -4.8630 -4.8630 -4.8630 -4.8202 -4.8202 -4.8202 -4.8202 -4.7761 -4.7761 -4.7761 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10.6640 10.6640 10.6640 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 = 0.0000-0.3870 0.2039 ( 37370 PWs) bands (ev): -24.2595 -24.2595 -24.2595 -24.2595 -24.2487 -24.2487 -24.2487 -24.2487 -18.0187 -18.0187 -18.0187 -18.0187 -17.9907 -17.9907 -17.9907 -17.9907 -17.7284 -17.7284 -17.7284 -17.7284 -17.7236 -17.7236 -17.7236 -17.7236 -17.6382 -17.6382 -17.6382 -17.6382 -17.6323 -17.6323 -17.6323 -17.6323 -14.9026 -14.9026 -14.9026 -14.9026 -14.8920 -14.8920 -14.8920 -14.8920 -7.1713 -7.1713 -7.1713 -7.1713 -7.1189 -7.1189 -7.1189 -7.1189 -4.8569 -4.8569 -4.8569 -4.8569 -4.8328 -4.8328 -4.8328 -4.8328 -4.7783 -4.7783 -4.7783 -4.7783 -4.7226 -4.7226 -4.7226 -4.7226 -4.6969 -4.6969 -4.6969 -4.6969 -4.6463 -4.6463 -4.6463 -4.6463 -3.6467 -3.6467 -3.6467 -3.6467 -3.6111 -3.6111 -3.6111 -3.6111 -2.4988 -2.4988 -2.4988 -2.4988 -2.4035 -2.4035 -2.4035 -2.4035 -2.3023 -2.3023 -2.3023 -2.3023 -2.1802 -2.1802 -2.1802 -2.1802 -0.9229 -0.9229 -0.9229 -0.9229 -0.8451 -0.8451 -0.8451 -0.8451 -0.7680 -0.7680 -0.7680 -0.7680 -0.7147 -0.7147 -0.7147 -0.7147 -0.5523 -0.5523 -0.5523 -0.5523 -0.5004 -0.5004 -0.5004 -0.5004 -0.4151 -0.4151 -0.4151 -0.4151 -0.3229 -0.3229 -0.3229 -0.3229 -0.2301 -0.2301 -0.2301 -0.2301 -0.1064 -0.1064 -0.1064 -0.1064 1.7795 1.7795 1.7795 1.7795 1.8979 1.8979 1.8979 1.8979 1.9474 1.9474 1.9474 1.9474 1.9729 1.9729 1.9729 1.9729 1.9851 1.9851 1.9851 1.9851 2.0720 2.0720 2.0720 2.0720 9.2006 9.2006 9.2006 9.2006 9.2532 9.2532 9.2532 9.2532 9.6557 9.6557 9.6557 9.6557 9.9456 9.9456 9.9456 9.9456 10.0497 10.0497 10.0497 10.0497 10.1563 10.1563 10.1563 10.1563 10.2629 10.2629 10.2629 10.2629 10.5697 10.5697 10.5697 10.5697 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 ( 37388 PWs) bands (ev): -24.2620 -24.2620 -24.2565 -24.2565 -24.2505 -24.2505 -24.2465 -24.2465 -18.0254 -18.0254 -18.0045 -18.0045 -18.0019 -18.0019 -17.9856 -17.9856 -17.7371 -17.7371 -17.7276 -17.7276 -17.7169 -17.7169 -17.7133 -17.7133 -17.6465 -17.6465 -17.6413 -17.6413 -17.6358 -17.6358 -17.6319 -17.6319 -14.9123 -14.9123 -14.8962 -14.8962 -14.8937 -14.8937 -14.8936 -14.8936 -7.1647 -7.1647 -7.1617 -7.1617 -7.0677 -7.0677 -7.0344 -7.0344 -4.9588 -4.9588 -4.9375 -4.9375 -4.8622 -4.8622 -4.8321 -4.8321 -4.7867 -4.7867 -4.7596 -4.7596 -4.7486 -4.7486 -4.7116 -4.7116 -4.6549 -4.6549 -4.6285 -4.6285 -4.6268 -4.6268 -4.5660 -4.5660 -3.7626 -3.7626 -3.6811 -3.6811 -3.6349 -3.6349 -3.5442 -3.5442 -2.5760 -2.5760 -2.5544 -2.5544 -2.4906 -2.4906 -2.3833 -2.3833 -2.3256 -2.3256 -2.2881 -2.2881 -2.2644 -2.2644 -2.1225 -2.1225 -0.9905 -0.9905 -0.9446 -0.9446 -0.9203 -0.9203 -0.8949 -0.8949 -0.8631 -0.8631 -0.8343 -0.8343 -0.8281 -0.8281 -0.7152 -0.7152 -0.5234 -0.5234 -0.5105 -0.5105 -0.4408 -0.4408 -0.3761 -0.3761 -0.3684 -0.3684 -0.2663 -0.2663 -0.2340 -0.2340 -0.1924 -0.1924 -0.1795 -0.1795 -0.1518 -0.1518 -0.1400 -0.1400 -0.0882 -0.0882 1.7834 1.7834 1.8271 1.8271 1.8319 1.8319 1.8733 1.8733 1.8941 1.8941 1.9457 1.9457 1.9484 1.9484 1.9728 1.9728 2.0054 2.0054 2.0151 2.0151 2.0381 2.0381 2.0446 2.0446 8.5074 8.5074 9.1148 9.1148 9.1409 9.1409 9.6742 9.6742 9.7031 9.7031 9.7066 9.7066 9.8864 9.8864 9.9645 9.9645 10.0250 10.0250 10.1151 10.1151 10.1750 10.1750 10.2984 10.2984 10.3934 10.3934 10.5855 10.5855 10.5903 10.5903 10.8000 10.8000 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 0.2039 ( 37351 PWs) bands (ev): -24.2607 -24.2607 -24.2579 -24.2579 -24.2495 -24.2495 -24.2475 -24.2475 -18.0201 -18.0201 -18.0097 -18.0097 -17.9978 -17.9978 -17.9897 -17.9897 -17.7348 -17.7348 -17.7300 -17.7300 -17.7161 -17.7161 -17.7142 -17.7142 -17.6452 -17.6452 -17.6426 -17.6426 -17.6348 -17.6348 -17.6328 -17.6328 -14.9083 -14.9083 -14.9002 -14.9002 -14.8937 -14.8937 -14.8937 -14.8937 -7.1661 -7.1661 -7.1650 -7.1650 -7.0554 -7.0554 -7.0390 -7.0390 -4.9395 -4.9395 -4.9287 -4.9287 -4.8477 -4.8477 -4.8269 -4.8269 -4.8029 -4.8029 -4.7833 -4.7833 -4.7150 -4.7150 -4.7058 -4.7058 -4.6800 -4.6800 -4.6425 -4.6425 -4.6277 -4.6277 -4.6085 -4.6085 -3.7252 -3.7252 -3.6656 -3.6656 -3.6320 -3.6320 -3.5700 -3.5700 -2.5599 -2.5599 -2.5157 -2.5157 -2.4741 -2.4741 -2.3689 -2.3689 -2.3563 -2.3563 -2.3123 -2.3123 -2.2751 -2.2751 -2.1831 -2.1831 -1.0018 -1.0018 -0.9500 -0.9500 -0.8791 -0.8791 -0.8719 -0.8719 -0.8149 -0.8149 -0.7678 -0.7678 -0.7639 -0.7639 -0.6495 -0.6495 -0.6144 -0.6144 -0.5178 -0.5178 -0.4637 -0.4637 -0.4265 -0.4265 -0.3926 -0.3926 -0.3423 -0.3423 -0.2573 -0.2573 -0.2152 -0.2152 -0.1642 -0.1642 -0.1429 -0.1429 -0.1175 -0.1175 -0.0788 -0.0788 1.8039 1.8039 1.8205 1.8205 1.8703 1.8703 1.8858 1.8858 1.9038 1.9038 1.9258 1.9258 1.9357 1.9357 1.9397 1.9397 2.0044 2.0044 2.0108 2.0108 2.0403 2.0403 2.0439 2.0439 8.7586 8.7586 9.0945 9.0945 9.1442 9.1442 9.4384 9.4384 9.5593 9.5593 9.6364 9.6364 9.7709 9.7709 9.9458 9.9458 10.0959 10.0959 10.2183 10.2183 10.2500 10.2500 10.4016 10.4016 10.4748 10.4748 10.5165 10.5165 10.5626 10.5626 10.6925 10.6926 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 0.1935-0.0000 ( 37345 PWs) bands (ev): -24.2610 -24.2610 -24.2569 -24.2569 -24.2503 -24.2503 -24.2473 -24.2473 -18.0235 -18.0235 -18.0110 -18.0110 -17.9962 -17.9962 -17.9869 -17.9869 -17.7357 -17.7357 -17.7262 -17.7262 -17.7213 -17.7213 -17.7160 -17.7160 -17.6448 -17.6448 -17.6408 -17.6408 -17.6357 -17.6357 -17.6327 -17.6327 -14.9061 -14.9061 -14.8954 -14.8954 -14.8953 -14.8953 -14.8913 -14.8913 -7.1726 -7.1726 -7.1614 -7.1614 -7.0957 -7.0957 -7.0575 -7.0575 -4.9306 -4.9306 -4.8891 -4.8891 -4.8581 -4.8581 -4.8101 -4.8101 -4.7902 -4.7902 -4.7460 -4.7460 -4.7408 -4.7408 -4.7145 -4.7145 -4.6775 -4.6775 -4.6499 -4.6499 -4.6421 -4.6421 -4.5879 -4.5879 -3.7374 -3.7374 -3.6707 -3.6707 -3.6292 -3.6292 -3.5602 -3.5602 -2.5862 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1935 0.2039 ( 37369 PWs) bands (ev): -24.2599 -24.2599 -24.2577 -24.2577 -24.2497 -24.2497 -24.2482 -24.2482 -18.0190 -18.0190 -18.0120 -18.0120 -17.9959 -17.9959 -17.9905 -17.9905 -17.7334 -17.7334 -17.7286 -17.7286 -17.7201 -17.7201 -17.7174 -17.7174 -17.6437 -17.6437 -17.6417 -17.6417 -17.6351 -17.6351 -17.6335 -17.6335 -14.9042 -14.9042 -14.8993 -14.8993 -14.8934 -14.8934 -14.8913 -14.8913 -7.1700 -7.1700 -7.1615 -7.1615 -7.0869 -7.0869 -7.0667 -7.0667 -4.9085 -4.9085 -4.8866 -4.8866 -4.8450 -4.8450 -4.8156 -4.8156 -4.7977 -4.7977 -4.7675 -4.7675 -4.7229 -4.7229 -4.7076 -4.7076 -4.6888 -4.6888 -4.6566 -4.6566 -4.6456 -4.6456 -4.6226 -4.6226 -3.7042 -3.7042 -3.6600 -3.6600 -3.6256 -3.6256 -3.5812 -3.5812 -2.5406 -2.5406 -2.4924 -2.4924 -2.4348 -2.4348 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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-2.2148 -2.2148 -2.1904 -2.1904 -0.9692 -0.9692 -0.9691 -0.9691 -0.8305 -0.8305 -0.8277 -0.8277 -0.7635 -0.7635 -0.7523 -0.7523 -0.7187 -0.7187 -0.7103 -0.7103 -0.5746 -0.5746 -0.5571 -0.5571 -0.4405 -0.4405 -0.4389 -0.4389 -0.3835 -0.3835 -0.3819 -0.3819 -0.3429 -0.3429 -0.3144 -0.3144 -0.2667 -0.2667 -0.2284 -0.2284 -0.1350 -0.1350 -0.1206 -0.1206 1.7907 1.7907 1.7943 1.7943 1.8867 1.8867 1.8888 1.8888 1.9124 1.9124 1.9201 1.9201 1.9500 1.9500 1.9627 1.9627 2.0101 2.0101 2.0146 2.0146 2.0591 2.0591 2.0601 2.0601 9.3044 9.3044 9.3050 9.3050 9.3502 9.3502 9.3533 9.3533 9.7477 9.7477 9.7524 9.7524 9.8093 9.8093 9.8145 9.8145 10.1623 10.1623 10.1693 10.1693 10.2096 10.2096 10.2169 10.2169 10.4585 10.4585 10.4611 10.4611 10.5713 10.5713 10.5773 10.5773 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 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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 0.0000 0.0000 0.0000 k = 0.2000-0.3870 0.2039 ( 37352 PWs) bands (ev): -24.2583 -24.2583 -24.2583 -24.2583 -24.2494 -24.2494 -24.2494 -24.2494 -18.0160 -18.0160 -18.0160 -18.0160 -17.9928 -17.9928 -17.9927 -17.9927 -17.7283 -17.7283 -17.7281 -17.7281 -17.7237 -17.7237 -17.7234 -17.7234 -17.6413 -17.6413 -17.6411 -17.6411 -17.6351 -17.6351 -17.6350 -17.6350 -14.8990 -14.8990 -14.8990 -14.8990 -14.8911 -14.8911 -14.8911 -14.8911 -7.1613 -7.1613 -7.1604 -7.1604 -7.1116 -7.1116 -7.1103 -7.1103 -4.8617 -4.8617 -4.8571 -4.8571 -4.8192 -4.8192 -4.8126 -4.8126 -4.7825 -4.7825 -4.7741 -4.7741 -4.7292 -4.7292 -4.7221 -4.7221 -4.6803 -4.6803 -4.6770 -4.6770 -4.6557 -4.6557 -4.6513 -4.6513 -3.6688 -3.6688 -3.6628 -3.6628 -3.6148 -3.6148 -3.6032 -3.6032 -2.5186 -2.5186 -2.4877 -2.4877 -2.4062 -2.4062 -2.3923 -2.3923 -2.3306 -2.3306 -2.3226 -2.3226 -2.2304 -2.2304 -2.2261 -2.2261 -0.9478 -0.9478 -0.9464 -0.9464 -0.8425 -0.8425 -0.8379 -0.8379 -0.7402 -0.7402 -0.7383 -0.7383 -0.6931 -0.6931 -0.6769 -0.6769 -0.5875 -0.5875 -0.5598 -0.5598 -0.4988 -0.4988 -0.4796 -0.4796 -0.4161 -0.4161 -0.3998 -0.3998 -0.3048 -0.3048 -0.2987 -0.2987 -0.2492 -0.2492 -0.2322 -0.2322 -0.1294 -0.1294 -0.1227 -0.1227 1.8077 1.8077 1.8100 1.8100 1.8712 1.8712 1.8715 1.8715 1.9229 1.9229 1.9238 1.9238 1.9600 1.9600 1.9677 1.9677 1.9954 1.9954 2.0003 2.0003 2.0551 2.0551 2.0558 2.0558 9.3317 9.3317 9.3321 9.3321 9.3873 9.3873 9.3904 9.3904 9.7376 9.7376 9.7398 9.7398 9.9328 9.9328 9.9386 9.9386 10.1049 10.1049 10.1085 10.1085 10.2332 10.2332 10.2535 10.2535 10.3185 10.3185 10.3285 10.3285 10.6271 10.6271 10.6333 10.6333 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 ( 37388 PWs) bands (ev): -24.2581 -24.2581 -24.2537 -24.2537 -24.2531 -24.2531 -24.2493 -24.2493 -18.0173 -18.0173 -18.0083 -18.0083 -17.9986 -17.9986 -17.9913 -17.9913 -17.7295 -17.7295 -17.7220 -17.7220 -17.7211 -17.7211 -17.7160 -17.7160 -17.6512 -17.6512 -17.6474 -17.6474 -17.6424 -17.6424 -17.6389 -17.6389 -14.8976 -14.8976 -14.8972 -14.8972 -14.8967 -14.8967 -14.8901 -14.8901 -7.1451 -7.1451 -7.1096 -7.1096 -7.0789 -7.0789 -7.0279 -7.0279 -4.9458 -4.9458 -4.9328 -4.9328 -4.8738 -4.8738 -4.8546 -4.8546 -4.7465 -4.7465 -4.7153 -4.7153 -4.7104 -4.7104 -4.6893 -4.6893 -4.6705 -4.6705 -4.6605 -4.6605 -4.6404 -4.6404 -4.5956 -4.5956 -3.7538 -3.7538 -3.7171 -3.7171 -3.6187 -3.6187 -3.5757 -3.5757 -2.5824 -2.5824 -2.5275 -2.5275 -2.4889 -2.4889 -2.4542 -2.4542 -2.3380 -2.3380 -2.3085 -2.3085 -2.2864 -2.2864 -2.2435 -2.2435 -1.0049 -1.0049 -1.0001 -1.0001 -0.9357 -0.9357 -0.8302 -0.8302 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2039 ( 37346 PWs) bands (ev): -24.2568 -24.2568 -24.2543 -24.2543 -24.2526 -24.2526 -24.2504 -24.2504 -18.0126 -18.0126 -18.0040 -18.0040 -18.0032 -18.0032 -17.9956 -17.9956 -17.7275 -17.7275 -17.7234 -17.7234 -17.7204 -17.7204 -17.7175 -17.7175 -17.6490 -17.6490 -17.6454 -17.6454 -17.6445 -17.6445 -17.6410 -17.6410 -14.8975 -14.8975 -14.8973 -14.8973 -14.8950 -14.8950 -14.8917 -14.8917 -7.1302 -7.1302 -7.0971 -7.0971 -7.0882 -7.0882 -7.0475 -7.0475 -4.9134 -4.9134 -4.9037 -4.9037 -4.8586 -4.8586 -4.8414 -4.8414 -4.7628 -4.7628 -4.7376 -4.7376 -4.7110 -4.7110 -4.6906 -4.6906 -4.6872 -4.6872 -4.6737 -4.6737 -4.6522 -4.6522 -4.6323 -4.6323 -3.7161 -3.7161 -3.6765 -3.6765 -3.6453 -3.6453 -3.6052 -3.6052 -2.5434 -2.5434 -2.5095 -2.5095 -2.4672 -2.4672 -2.4266 -2.4266 -2.3779 -2.3779 -2.3346 -2.3346 -2.2954 -2.2954 -2.2729 -2.2729 -1.0015 -1.0015 -0.9763 -0.9763 -0.9398 -0.9398 -0.8431 -0.8431 -0.8155 -0.8155 -0.7516 -0.7516 -0.7288 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1935-0.0000 ( 37378 PWs) bands (ev): -24.2576 -24.2576 -24.2549 -24.2549 -24.2520 -24.2520 -24.2497 -24.2497 -18.0161 -18.0161 -18.0098 -18.0098 -17.9974 -17.9974 -17.9923 -17.9923 -17.7312 -17.7312 -17.7258 -17.7258 -17.7213 -17.7213 -17.7177 -17.7177 -17.6491 -17.6491 -17.6464 -17.6464 -17.6412 -17.6412 -17.6388 -17.6388 -14.8977 -14.8977 -14.8969 -14.8969 -14.8921 -14.8921 -14.8873 -14.8873 -7.1662 -7.1662 -7.1454 -7.1454 -7.0708 -7.0708 -7.0384 -7.0384 -4.9307 -4.9307 -4.8913 -4.8913 -4.8646 -4.8646 -4.8235 -4.8235 -4.7532 -4.7532 -4.7257 -4.7257 -4.7109 -4.7109 -4.6920 -4.6920 -4.6666 -4.6666 -4.6600 -4.6600 -4.6502 -4.6502 -4.6125 -4.6125 -3.7498 -3.7498 -3.7010 -3.7010 -3.6185 -3.6185 -3.5855 -3.5855 -2.5892 -2.5892 -2.5255 -2.5255 -2.4818 -2.4818 -2.4457 -2.4457 -2.3546 -2.3546 -2.2984 -2.2984 -2.2331 -2.2331 -2.2238 -2.2238 -1.0076 -1.0076 -1.0054 -1.0054 -0.8962 -0.8962 -0.8102 -0.8102 -0.7868 -0.7868 -0.7470 -0.7470 -0.7087 -0.7087 -0.6642 -0.6642 -0.5366 -0.5366 -0.4745 -0.4745 -0.4601 -0.4601 -0.4107 -0.4107 -0.3863 -0.3863 -0.3654 -0.3654 -0.3133 -0.3133 -0.2786 -0.2786 -0.2466 -0.2466 -0.2126 -0.2126 -0.1355 -0.1355 -0.0848 -0.0848 1.8068 1.8068 1.8240 1.8240 1.8507 1.8507 1.8629 1.8629 1.8776 1.8776 1.8934 1.8934 1.9545 1.9545 1.9732 1.9732 1.9926 1.9926 1.9987 1.9987 2.0301 2.0301 2.0460 2.0460 9.3270 9.3270 9.3669 9.3669 9.4129 9.4129 9.6051 9.6051 9.6259 9.6259 9.7615 9.7615 10.0208 10.0209 10.0928 10.0928 10.1563 10.1563 10.1824 10.1824 10.3120 10.3120 10.4173 10.4173 10.4946 10.4946 10.5661 10.5661 10.6780 10.6781 10.7626 10.7628 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 0.1935 0.2039 ( 37377 PWs) bands (ev): -24.2564 -24.2564 -24.2547 -24.2547 -24.2523 -24.2523 -24.2507 -24.2507 -18.0118 -18.0118 -18.0068 -18.0068 -18.0006 -18.0006 -17.9962 -17.9962 -17.7287 -17.7287 -17.7242 -17.7242 -17.7234 -17.7234 -17.7197 -17.7197 -17.6473 -17.6473 -17.6450 -17.6450 -17.6426 -17.6426 -17.6405 -17.6405 -14.8965 -14.8965 -14.8950 -14.8950 -14.8929 -14.8929 -14.8895 -14.8895 -7.1447 -7.1447 -7.1209 -7.1209 -7.0936 -7.0936 -7.0642 -7.0642 -4.8955 -4.8955 -4.8684 -4.8684 -4.8486 -4.8486 -4.8205 -4.8205 -4.7648 -4.7648 -4.7361 -4.7361 -4.7145 -4.7145 -4.7019 -4.7019 -4.6813 -4.6813 -4.6764 -4.6764 -4.6552 -4.6552 -4.6394 -4.6394 -3.7099 -3.7099 -3.6812 -3.6812 -3.6323 -3.6323 -3.6096 -3.6096 -2.5344 -2.5344 -2.5021 -2.5021 -2.4580 -2.4580 -2.4334 -2.4334 -2.3644 -2.3644 -2.3292 -2.3292 -2.2928 -2.2928 -2.2533 -2.2533 -0.9928 -0.9928 -0.9531 -0.9531 -0.9441 -0.9441 -0.8323 -0.8323 -0.7879 -0.7879 -0.7375 -0.7375 -0.7016 -0.7016 -0.6527 -0.6527 -0.5361 -0.5361 -0.5137 -0.5137 -0.4468 -0.4468 -0.4193 -0.4193 -0.3937 -0.3937 -0.3518 -0.3518 -0.3040 -0.3040 -0.2751 -0.2751 -0.2142 -0.2142 -0.1898 -0.1898 -0.1521 -0.1521 -0.1125 -0.1125 1.8158 1.8158 1.8309 1.8309 1.8505 1.8505 1.8608 1.8608 1.8928 1.8928 1.9024 1.9024 1.9369 1.9369 1.9501 1.9501 1.9921 1.9921 1.9982 1.9982 2.0317 2.0317 2.0436 2.0436 9.3088 9.3088 9.3486 9.3486 9.4770 9.4770 9.5535 9.5535 9.5913 9.5913 9.7861 9.7861 9.9442 9.9442 10.0223 10.0223 10.2776 10.2776 10.3301 10.3301 10.3996 10.3996 10.4367 10.4367 10.5225 10.5225 10.5827 10.5827 10.6081 10.6082 10.6380 10.6380 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 = 0.4000-0.3870-0.0000 ( 37434 PWs) bands (ev): -24.2564 -24.2564 -24.2564 -24.2564 -24.2506 -24.2506 -24.2506 -24.2506 -18.0131 -18.0131 -18.0130 -18.0130 -17.9948 -17.9948 -17.9947 -17.9947 -17.7311 -17.7311 -17.7311 -17.7311 -17.7205 -17.7205 -17.7203 -17.7203 -17.6464 -17.6464 -17.6461 -17.6461 -17.6394 -17.6394 -17.6392 -17.6392 -14.8966 -14.8966 -14.8966 -14.8966 -14.8865 -14.8865 -14.8865 -14.8865 -7.1801 -7.1801 -7.1796 -7.1796 -7.0601 -7.0601 -7.0591 -7.0591 -4.8928 -4.8928 -4.8923 -4.8923 -4.8059 -4.8059 -4.8013 -4.8013 -4.7542 -4.7542 -4.7534 -4.7534 -4.7097 -4.7097 -4.6946 -4.6946 -4.6765 -4.6765 -4.6644 -4.6644 -4.6440 -4.6440 -4.6411 -4.6411 -3.7167 -3.7167 -3.7134 -3.7134 -3.6079 -3.6079 -3.6036 -3.6036 -2.5851 -2.5851 -2.5289 -2.5289 -2.4607 -2.4607 -2.4473 -2.4473 -2.3634 -2.3634 -2.3034 -2.3034 -2.2049 -2.2049 -2.1817 -2.1817 -1.0096 -1.0096 -1.0095 -1.0095 -0.7946 -0.7946 -0.7932 -0.7932 -0.7437 -0.7437 -0.7413 -0.7413 -0.6864 -0.6864 -0.6621 -0.6621 -0.5838 -0.5838 -0.5589 -0.5589 -0.4559 -0.4559 -0.4501 -0.4501 -0.3831 -0.3831 -0.3714 -0.3714 -0.3477 -0.3477 -0.3317 -0.3317 -0.2489 -0.2489 -0.2456 -0.2456 -0.1391 -0.1391 -0.1282 -0.1282 1.8143 1.8143 1.8159 1.8159 1.8659 1.8659 1.8746 1.8746 1.9182 1.9182 1.9209 1.9209 1.9305 1.9305 1.9364 1.9364 1.9939 1.9939 1.9975 1.9975 2.0400 2.0400 2.0422 2.0422 9.5502 9.5502 9.5583 9.5583 9.5860 9.5860 9.5925 9.5925 9.7612 9.7612 9.7738 9.7738 9.9387 9.9387 9.9460 9.9460 10.0510 10.0510 10.0579 10.0579 10.4710 10.4710 10.4755 10.4755 10.5439 10.5440 10.5492 10.5493 10.6246 10.6247 10.6272 10.6272 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 = 0.4000-0.3870 0.2039 ( 37402 PWs) bands (ev): -24.2555 -24.2555 -24.2555 -24.2555 -24.2515 -24.2515 -24.2515 -24.2515 -18.0097 -18.0097 -18.0096 -18.0096 -17.9981 -17.9981 -17.9980 -17.9980 -17.7285 -17.7285 -17.7284 -17.7284 -17.7231 -17.7231 -17.7230 -17.7230 -17.6451 -17.6451 -17.6449 -17.6449 -17.6407 -17.6407 -17.6406 -17.6406 -14.8945 -14.8945 -14.8945 -14.8945 -14.8886 -14.8886 -14.8886 -14.8886 -7.1518 -7.1518 -7.1512 -7.1512 -7.0904 -7.0904 -7.0896 -7.0896 -4.8630 -4.8630 -4.8614 -4.8614 -4.8107 -4.8107 -4.8087 -4.8087 -4.7552 -4.7552 -4.7503 -4.7503 -4.7125 -4.7125 -4.7111 -4.7111 -4.6813 -4.6813 -4.6801 -4.6801 -4.6546 -4.6546 -4.6536 -4.6536 -3.6930 -3.6930 -3.6920 -3.6920 -3.6210 -3.6210 -3.6160 -3.6160 -2.5321 -2.5321 -2.5052 -2.5052 -2.4289 -2.4289 -2.4219 -2.4219 -2.3709 -2.3709 -2.3309 -2.3309 -2.2628 -2.2628 -2.2540 -2.2540 -0.9735 -0.9735 -0.9728 -0.9728 -0.8742 -0.8742 -0.8736 -0.8736 -0.7302 -0.7302 -0.7261 -0.7261 -0.6728 -0.6728 -0.6556 -0.6556 -0.5448 -0.5448 -0.5282 -0.5282 -0.4637 -0.4637 -0.4547 -0.4547 -0.3847 -0.3847 -0.3770 -0.3770 -0.3207 -0.3207 -0.3146 -0.3146 -0.2295 -0.2295 -0.2243 -0.2243 -0.1674 -0.1674 -0.1590 -0.1590 1.8255 1.8255 1.8281 1.8281 1.8519 1.8519 1.8578 1.8578 1.9200 1.9200 1.9208 1.9208 1.9435 1.9435 1.9480 1.9480 1.9894 1.9894 1.9930 1.9930 2.0290 2.0290 2.0306 2.0306 9.4839 9.4839 9.4856 9.4856 9.5277 9.5277 9.5302 9.5302 9.8991 9.8991 9.9036 9.9036 9.9571 9.9571 9.9606 9.9606 10.2132 10.2132 10.2139 10.2139 10.4184 10.4184 10.4347 10.4347 10.5133 10.5133 10.5236 10.5236 10.6033 10.6033 10.6269 10.6270 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 6.4375 ev ! total energy = -813.41769036 Ry Harris-Foulkes estimate = -813.41769037 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -497.71699523 Ry hartree contribution = 321.50077660 Ry xc contribution = -190.06728160 Ry ewald contribution = -447.13419013 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file CsClO4.save init_run : 23.44s CPU 17.32s WALL ( 1 calls) electrons : 1246.94s CPU 962.88s WALL ( 1 calls) Called by init_run: wfcinit : 20.52s CPU 15.34s WALL ( 1 calls) potinit : 0.44s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 983.97s CPU 821.73s WALL ( 16 calls) sum_band : 242.13s CPU 125.96s WALL ( 16 calls) v_of_rho : 0.50s CPU 0.26s WALL ( 17 calls) v_h : 0.04s CPU 0.02s WALL ( 17 calls) v_xc : 0.46s CPU 0.24s WALL ( 17 calls) newd : 20.16s CPU 14.86s WALL ( 17 calls) mix_rho : 0.77s CPU 0.40s WALL ( 16 calls) Called by c_bands: init_us_2 : 8.33s CPU 4.45s WALL ( 594 calls) cegterg : 866.44s CPU 760.96s WALL ( 288 calls) Called by sum_band: sum_band:bec : 8.05s CPU 4.26s WALL ( 288 calls) addusdens : 5.14s CPU 3.48s WALL ( 16 calls) Called by *egterg: h_psi : 517.92s CPU 413.64s WALL ( 1475 calls) s_psi : 60.85s CPU 60.76s WALL ( 1475 calls) g_psi : 2.00s CPU 2.11s WALL ( 1169 calls) cdiaghg : 120.34s CPU 122.24s WALL ( 1457 calls) cegterg:over : 59.14s CPU 59.10s WALL ( 1169 calls) cegterg:upda : 57.92s CPU 59.84s WALL ( 1169 calls) cegterg:last : 20.73s CPU 20.72s WALL ( 301 calls) cdiaghg:chol : 7.96s CPU 8.24s WALL ( 1457 calls) cdiaghg:inve : 6.14s CPU 6.15s WALL ( 1457 calls) cdiaghg:para : 11.39s CPU 11.66s WALL ( 2914 calls) Called by h_psi: h_psi:vloc : 372.92s CPU 269.37s WALL ( 1475 calls) h_psi:vnl : 139.21s CPU 139.51s WALL ( 1475 calls) add_vuspsi : 68.86s CPU 69.17s WALL ( 1475 calls) General routines calbec : 142.93s CPU 107.32s WALL ( 1763 calls) fft : 0.94s CPU 0.50s WALL ( 511 calls) ffts : 0.24s CPU 0.12s WALL ( 132 calls) fftw : 489.91s CPU 321.62s WALL ( 746828 calls) interpolate : 0.49s CPU 0.26s WALL ( 132 calls) Parallel routines fft_scatter : 132.06s CPU 108.10s WALL ( 747471 calls) PWSCF : 21m28.53s CPU 16m51.54s WALL This run was terminated on: 0:46:22 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=