Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:15: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 56 15 6800 6800 961 Max 57 57 16 6817 6817 968 Sum 4053 4053 1103 490013 490013 69437 bravais-lattice index = 14 lattice parameter (alat) = 8.6871 a.u. unit-cell volume = 5068.7981 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.687070 celldm(2)= 2.114422 celldm(3)= 3.656733 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 2.114422 0.000000 ) a(3) = ( 0.000000 0.000000 3.656733 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.472942 -0.000000 ) b(3) = ( 0.000000 0.000000 0.273468 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Pb 14.00 207.20000 Pb( 1.00) Br 7.00 79.90400 Br( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0572112 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.8283663 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0572112 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.8283663 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0572112 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.8283663 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0572112 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.8283663 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.0911561), wk = 0.0555556 k( 3) = ( 0.0000000 0.1576475 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1576475 0.0911561), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.0911561), wk = 0.1111111 k( 7) = ( 0.2500000 0.1576475 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.1576475 0.0911561), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.0911561), wk = 0.0555556 k( 11) = ( -0.5000000 0.1576475 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.1576475 0.0911561), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 490013 G-vectors FFT dimensions: ( 50, 108, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.62 Mb ( 1738, 212) NL pseudopotentials 7.32 Mb ( 869, 552) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6806) G-vector shells 0.03 Mb ( 3431) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 22.49 Mb ( 1738, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 3.57 Mb ( 552, 2, 212) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 175.84283, renormalised to 176.00000 Starting wfc are 208 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 14.5 secs per-process dynamical memory: 173.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 88.7 secs total energy = -1057.09621658 Ry Harris-Foulkes estimate = -1058.04562963 Ry estimated scf accuracy < 1.25878629 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-04, avg # of iterations = 3.8 total cpu time spent up to now is 135.0 secs total energy = -1057.24648951 Ry Harris-Foulkes estimate = -1057.96422600 Ry estimated scf accuracy < 1.42034252 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-04, avg # of iterations = 3.0 total cpu time spent up to now is 175.4 secs total energy = -1057.60063971 Ry Harris-Foulkes estimate = -1057.64300790 Ry estimated scf accuracy < 0.09561615 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-05, avg # of iterations = 6.1 total cpu time spent up to now is 221.8 secs total energy = -1057.61855597 Ry Harris-Foulkes estimate = -1057.62170779 Ry estimated scf accuracy < 0.00709373 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 7.9 total cpu time spent up to now is 272.1 secs total energy = -1057.62014260 Ry Harris-Foulkes estimate = -1057.62082531 Ry estimated scf accuracy < 0.00155736 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-07, avg # of iterations = 2.7 total cpu time spent up to now is 311.4 secs total energy = -1057.62053626 Ry Harris-Foulkes estimate = -1057.62061200 Ry estimated scf accuracy < 0.00018844 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 349.9 secs total energy = -1057.62058271 Ry Harris-Foulkes estimate = -1057.62059512 Ry estimated scf accuracy < 0.00002955 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 388.4 secs total energy = -1057.62059099 Ry Harris-Foulkes estimate = -1057.62059086 Ry estimated scf accuracy < 0.00000101 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-10, avg # of iterations = 4.0 total cpu time spent up to now is 447.5 secs total energy = -1057.62059173 Ry Harris-Foulkes estimate = -1057.62059171 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-11, avg # of iterations = 2.0 total cpu time spent up to now is 490.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 61255 PWs) bands (ev): -15.2897 -15.2897 -15.2878 -15.2878 -15.2817 -15.2817 -15.2800 -15.2800 -13.7158 -13.7158 -13.7157 -13.7157 -13.7156 -13.7156 -13.7156 -13.7156 -13.7019 -13.7019 -13.7019 -13.7019 -13.7003 -13.7003 -13.7003 -13.7003 -11.2437 -11.2437 -11.2396 -11.2396 -11.2128 -11.2128 -11.2114 -11.2114 -11.1534 -11.1534 -11.1534 -11.1534 -11.1528 -11.1528 -11.1527 -11.1527 -11.1271 -11.1271 -11.1271 -11.1271 -11.1215 -11.1215 -11.1215 -11.1215 -10.2437 -10.2437 -10.2200 -10.2200 -10.0771 -10.0771 -10.0140 -10.0140 -9.9525 -9.9525 -9.9375 -9.9375 -9.9296 -9.9296 -9.9181 -9.9181 -9.7413 -9.7413 -9.7150 -9.7150 -9.6807 -9.6807 -9.6121 -9.6121 -4.0439 -4.0439 -4.0402 -4.0402 -4.0080 -4.0080 -4.0002 -4.0002 -3.3091 -3.3091 -3.2972 -3.2972 -3.2787 -3.2787 -3.2694 -3.2694 -2.6713 -2.6713 -2.6640 -2.6640 -2.6210 -2.6210 -2.6063 -2.6063 -2.5413 -2.5413 -2.5404 -2.5404 -2.5020 -2.5020 -2.4980 -2.4980 0.5203 0.5203 0.7459 0.7459 1.1144 1.1144 1.1235 1.1235 1.1748 1.1748 1.3711 1.3711 1.4327 1.4327 1.4844 1.4844 1.5771 1.5771 1.6564 1.6564 1.7395 1.7395 1.7518 1.7518 1.8395 1.8395 1.8490 1.8490 1.9858 1.9858 1.9866 1.9866 2.0737 2.0737 2.1724 2.1724 2.1814 2.1814 2.1920 2.1920 2.2159 2.2159 2.2458 2.2458 2.2703 2.2703 2.3311 2.3311 2.3580 2.3580 2.4018 2.4018 2.5213 2.5213 2.5271 2.5271 2.6063 2.6063 2.6398 2.6398 2.6619 2.6619 2.7239 2.7239 2.7563 2.7563 2.9017 2.9017 3.0136 3.0136 3.2808 3.2808 5.9012 5.9012 5.9111 5.9111 6.1140 6.1140 6.1427 6.1427 7.3933 7.3933 7.4567 7.4567 7.6881 7.6881 7.7683 7.7683 8.0347 8.0347 8.1383 8.1383 8.2027 8.2027 8.3113 8.3114 8.3409 8.3409 8.5153 8.5153 9.0126 9.0126 9.0565 9.0565 9.2357 9.2357 9.4913 9.5108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0912 ( 61230 PWs) bands (ev): -15.2893 -15.2893 -15.2884 -15.2884 -15.2812 -15.2812 -15.2804 -15.2804 -13.7158 -13.7158 -13.7157 -13.7157 -13.7156 -13.7156 -13.7156 -13.7156 -13.7019 -13.7019 -13.7019 -13.7019 -13.7003 -13.7003 -13.7003 -13.7003 -11.2427 -11.2427 -11.2407 -11.2407 -11.2124 -11.2124 -11.2117 -11.2117 -11.1534 -11.1534 -11.1534 -11.1534 -11.1527 -11.1527 -11.1527 -11.1527 -11.1271 -11.1271 -11.1271 -11.1271 -11.1215 -11.1215 -11.1215 -11.1215 -10.2390 -10.2390 -10.2274 -10.2274 -10.0610 -10.0610 -10.0301 -10.0301 -9.9483 -9.9483 -9.9408 -9.9408 -9.9254 -9.9254 -9.9201 -9.9201 -9.7401 -9.7401 -9.7306 -9.7306 -9.6546 -9.6546 -9.6240 -9.6240 -4.0434 -4.0434 -4.0415 -4.0415 -4.0058 -4.0058 -4.0020 -4.0020 -3.3087 -3.3087 -3.3018 -3.3018 -3.2745 -3.2745 -3.2684 -3.2684 -2.6696 -2.6696 -2.6659 -2.6659 -2.6166 -2.6166 -2.6090 -2.6090 -2.5428 -2.5428 -2.5414 -2.5414 -2.5009 -2.5009 -2.4990 -2.4990 0.5687 0.5687 0.6799 0.6799 1.1102 1.1102 1.1115 1.1115 1.2271 1.2271 1.3345 1.3345 1.4256 1.4256 1.4686 1.4686 1.6067 1.6067 1.6864 1.6864 1.7205 1.7205 1.7731 1.7731 1.8450 1.8450 1.8838 1.8838 1.9514 1.9514 2.0003 2.0003 2.0535 2.0535 2.1414 2.1414 2.1812 2.1812 2.1907 2.1907 2.2184 2.2184 2.2490 2.2490 2.2706 2.2706 2.2940 2.2940 2.3811 2.3811 2.4001 2.4001 2.5243 2.5243 2.5398 2.5398 2.5684 2.5684 2.5858 2.5858 2.7184 2.7184 2.7446 2.7446 2.8127 2.8127 2.8839 2.8839 3.0641 3.0641 3.2064 3.2064 5.9254 5.9254 5.9425 5.9425 6.0967 6.0967 6.1155 6.1155 7.4332 7.4332 7.4803 7.4803 7.6549 7.6549 7.7104 7.7104 8.0487 8.0487 8.0873 8.0873 8.2590 8.2590 8.2711 8.2711 8.3706 8.3706 8.5009 8.5009 8.9370 8.9370 9.0885 9.0885 9.2724 9.2724 9.4391 9.4391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1576-0.0000 ( 61346 PWs) bands (ev): -15.2877 -15.2877 -15.2859 -15.2859 -15.2837 -15.2837 -15.2820 -15.2820 -13.7159 -13.7159 -13.7158 -13.7158 -13.7155 -13.7155 -13.7155 -13.7155 -13.7019 -13.7019 -13.7019 -13.7019 -13.7003 -13.7003 -13.7003 -13.7003 -11.2437 -11.2437 -11.2417 -11.2417 -11.2111 -11.2111 -11.2104 -11.2104 -11.1534 -11.1534 -11.1534 -11.1534 -11.1527 -11.1527 -11.1527 -11.1527 -11.1271 -11.1271 -11.1271 -11.1271 -11.1215 -11.1215 -11.1215 -11.1215 -10.2236 -10.2236 -10.2082 -10.2082 -10.0876 -10.0876 -10.0788 -10.0788 -9.9900 -9.9900 -9.9747 -9.9747 -9.8832 -9.8832 -9.8605 -9.8605 -9.7127 -9.7127 -9.7068 -9.7068 -9.6803 -9.6803 -9.6329 -9.6329 -4.0401 -4.0401 -4.0336 -4.0336 -4.0219 -4.0219 -4.0140 -4.0140 -3.3122 -3.3122 -3.2961 -3.2961 -3.2891 -3.2891 -3.2772 -3.2772 -2.6555 -2.6555 -2.6412 -2.6412 -2.6296 -2.6296 -2.6135 -2.6135 -2.5316 -2.5316 -2.5234 -2.5234 -2.5104 -2.5104 -2.5020 -2.5020 0.6073 0.6073 0.7406 0.7406 1.1401 1.1401 1.1660 1.1660 1.2164 1.2164 1.2678 1.2678 1.3674 1.3674 1.3911 1.3911 1.5969 1.5969 1.6506 1.6506 1.7500 1.7500 1.7710 1.7710 1.8637 1.8637 1.8766 1.8766 1.9332 1.9332 2.0127 2.0127 2.0260 2.0260 2.0544 2.0544 2.1845 2.1845 2.1861 2.1861 2.1965 2.1965 2.2507 2.2507 2.3029 2.3029 2.3505 2.3505 2.4023 2.4023 2.4491 2.4491 2.5173 2.5173 2.5550 2.5550 2.6062 2.6062 2.6216 2.6216 2.6693 2.6693 2.6928 2.6928 2.7318 2.7318 2.8367 2.8367 3.1598 3.1598 3.3160 3.3160 5.8184 5.8184 5.9359 5.9359 6.0422 6.0422 6.1447 6.1447 7.4360 7.4360 7.5390 7.5390 7.5954 7.5954 7.6777 7.6777 8.1013 8.1013 8.1686 8.1686 8.2440 8.2440 8.2560 8.2560 8.4200 8.4200 8.7592 8.7592 8.8678 8.8678 9.0854 9.0854 9.3318 9.3318 9.4469 9.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1576 0.0912 ( 61307 PWs) bands (ev): -15.2874 -15.2874 -15.2865 -15.2865 -15.2831 -15.2831 -15.2823 -15.2823 -13.7158 -13.7158 -13.7158 -13.7158 -13.7155 -13.7155 -13.7155 -13.7155 -13.7019 -13.7019 -13.7019 -13.7019 -13.7003 -13.7003 -13.7003 -13.7003 -11.2432 -11.2432 -11.2422 -11.2422 -11.2109 -11.2109 -11.2106 -11.2106 -11.1534 -11.1534 -11.1534 -11.1534 -11.1527 -11.1527 -11.1527 -11.1527 -11.1271 -11.1271 -11.1271 -11.1271 -11.1215 -11.1215 -11.1215 -11.1215 -10.2205 -10.2205 -10.2129 -10.2129 -10.0837 -10.0837 -10.0796 -10.0796 -9.9864 -9.9864 -9.9776 -9.9776 -9.8807 -9.8807 -9.8682 -9.8682 -9.7141 -9.7141 -9.7078 -9.7078 -9.6653 -9.6653 -9.6423 -9.6423 -4.0393 -4.0393 -4.0363 -4.0363 -4.0190 -4.0190 -4.0154 -4.0154 -3.3083 -3.3083 -3.2998 -3.2998 -3.2864 -3.2864 -3.2799 -3.2799 -2.6524 -2.6524 -2.6458 -2.6458 -2.6233 -2.6233 -2.6158 -2.6158 -2.5304 -2.5304 -2.5262 -2.5262 -2.5089 -2.5089 -2.5046 -2.5046 0.6397 0.6397 0.7067 0.7067 1.1473 1.1473 1.1629 1.1629 1.2169 1.2169 1.2527 1.2527 1.3744 1.3744 1.3922 1.3922 1.6193 1.6193 1.6385 1.6385 1.7499 1.7499 1.7809 1.7809 1.8132 1.8132 1.8928 1.8928 1.9493 1.9493 1.9889 1.9889 2.0367 2.0367 2.0669 2.0669 2.1741 2.1741 2.1791 2.1791 2.2121 2.2121 2.2362 2.2362 2.3115 2.3115 2.3325 2.3325 2.4235 2.4235 2.4467 2.4467 2.5332 2.5332 2.5573 2.5573 2.5909 2.5909 2.6036 2.6036 2.6765 2.6765 2.6932 2.6932 2.7735 2.7735 2.8255 2.8255 3.1904 3.1904 3.2711 3.2711 5.8467 5.8467 5.9046 5.9046 6.0627 6.0627 6.1135 6.1135 7.4652 7.4652 7.5230 7.5230 7.6076 7.6076 7.6541 7.6541 8.1174 8.1174 8.1553 8.1553 8.2575 8.2575 8.2718 8.2718 8.4844 8.4844 8.6295 8.6295 8.9600 8.9600 9.0483 9.0483 9.3601 9.3601 9.4287 9.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 61227 PWs) bands (ev): -15.2730 -15.2730 -15.2717 -15.2717 -15.2670 -15.2670 -15.2658 -15.2658 -13.7199 -13.7199 -13.7199 -13.7199 -13.7187 -13.7187 -13.7186 -13.7186 -13.7012 -13.7012 -13.7012 -13.7012 -13.6990 -13.6990 -13.6990 -13.6990 -11.2278 -11.2278 -11.2251 -11.2251 -11.2135 -11.2135 -11.2123 -11.2123 -11.1967 -11.1967 -11.1963 -11.1963 -11.1848 -11.1848 -11.1835 -11.1835 -11.1259 -11.1259 -11.1259 -11.1259 -11.1223 -11.1223 -11.1222 -11.1222 -10.1523 -10.1523 -10.1358 -10.1358 -10.0206 -10.0206 -9.9743 -9.9743 -9.8534 -9.8534 -9.8324 -9.8324 -9.8242 -9.8242 -9.8125 -9.8125 -9.7380 -9.7380 -9.7282 -9.7282 -9.7046 -9.7046 -9.6772 -9.6772 -4.0889 -4.0889 -4.0809 -4.0809 -4.0683 -4.0683 -4.0565 -4.0565 -3.4617 -3.4617 -3.4490 -3.4490 -3.4272 -3.4272 -3.4158 -3.4158 -2.7146 -2.7146 -2.7071 -2.7071 -2.6799 -2.6799 -2.6582 -2.6582 -2.6373 -2.6373 -2.6254 -2.6254 -2.6133 -2.6133 -2.6004 -2.6004 0.7152 0.7152 0.7988 0.7988 0.8439 0.8439 0.8598 0.8598 0.8787 0.8787 0.9258 0.9258 1.1815 1.1815 1.2125 1.2125 1.2253 1.2253 1.2917 1.2917 1.4678 1.4678 1.5032 1.5032 1.7075 1.7075 1.7979 1.7979 1.9223 1.9223 1.9662 1.9662 2.0037 2.0037 2.0660 2.0660 2.1233 2.1233 2.1507 2.1507 2.1854 2.1854 2.2408 2.2408 2.2918 2.2918 2.3336 2.3336 2.3652 2.3652 2.3853 2.3853 2.4014 2.4014 2.4511 2.4511 2.4716 2.4716 2.5754 2.5754 2.6674 2.6674 2.7391 2.7391 2.9543 2.9543 3.1230 3.1230 3.3450 3.3450 3.3492 3.3492 6.4116 6.4116 6.4621 6.4621 6.6075 6.6075 6.6713 6.6713 7.5815 7.5815 7.6705 7.6705 7.8495 7.8495 7.9331 7.9331 8.0591 8.0591 8.1281 8.1281 8.2578 8.2578 8.4262 8.4262 9.2830 9.2830 9.4741 9.4741 9.6835 9.6835 9.7729 9.7729 9.8168 9.8168 9.8280 9.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.0912 ( 61263 PWs) bands (ev): -15.2727 -15.2727 -15.2721 -15.2721 -15.2667 -15.2667 -15.2661 -15.2661 -13.7199 -13.7199 -13.7199 -13.7199 -13.7187 -13.7187 -13.7186 -13.7186 -13.7012 -13.7012 -13.7012 -13.7012 -13.6990 -13.6990 -13.6990 -13.6990 -11.2271 -11.2271 -11.2258 -11.2258 -11.2133 -11.2133 -11.2126 -11.2126 -11.1966 -11.1966 -11.1964 -11.1964 -11.1844 -11.1844 -11.1838 -11.1838 -11.1259 -11.1259 -11.1259 -11.1259 -11.1222 -11.1222 -11.1222 -11.1222 -10.1490 -10.1490 -10.1409 -10.1409 -10.0083 -10.0083 -9.9854 -9.9854 -9.8498 -9.8498 -9.8399 -9.8399 -9.8204 -9.8204 -9.8140 -9.8140 -9.7347 -9.7347 -9.7300 -9.7300 -9.6975 -9.6975 -9.6837 -9.6837 -4.0895 -4.0895 -4.0808 -4.0808 -4.0665 -4.0665 -4.0578 -4.0578 -3.4584 -3.4584 -3.4513 -3.4513 -3.4252 -3.4252 -3.4188 -3.4188 -2.7149 -2.7149 -2.7035 -2.7035 -2.6827 -2.6827 -2.6579 -2.6579 -2.6374 -2.6374 -2.6222 -2.6222 -2.6133 -2.6133 -2.6045 -2.6045 0.7192 0.7192 0.7787 0.7787 0.8172 0.8172 0.8460 0.8460 0.9280 0.9280 0.9865 0.9865 1.1665 1.1665 1.1933 1.1933 1.2175 1.2175 1.2830 1.2830 1.4470 1.4470 1.5305 1.5305 1.7151 1.7151 1.7621 1.7621 1.8926 1.8926 1.9166 1.9166 2.0495 2.0495 2.0584 2.0584 2.1305 2.1305 2.1635 2.1635 2.2001 2.2001 2.2341 2.2341 2.3244 2.3244 2.3359 2.3359 2.3785 2.3785 2.3934 2.3934 2.4146 2.4146 2.4344 2.4344 2.4678 2.4678 2.5530 2.5530 2.6843 2.6843 2.7367 2.7367 2.9942 2.9942 3.0796 3.0796 3.3257 3.3257 3.3648 3.3648 6.4039 6.4039 6.4906 6.4906 6.5612 6.5612 6.6869 6.6869 7.5936 7.5936 7.6420 7.6420 7.8412 7.8412 7.9070 7.9070 8.0140 8.0140 8.1814 8.1814 8.3255 8.3255 8.4283 8.4283 9.3360 9.3360 9.4288 9.4288 9.6448 9.6448 9.7040 9.7040 9.8136 9.8136 9.8441 9.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1576-0.0000 ( 61281 PWs) bands (ev): -15.2715 -15.2715 -15.2703 -15.2703 -15.2685 -15.2685 -15.2673 -15.2673 -13.7199 -13.7199 -13.7199 -13.7199 -13.7187 -13.7187 -13.7186 -13.7186 -13.7012 -13.7012 -13.7012 -13.7012 -13.6990 -13.6990 -13.6989 -13.6989 -11.2270 -11.2270 -11.2256 -11.2256 -11.2123 -11.2123 -11.2114 -11.2114 -11.1978 -11.1978 -11.1975 -11.1975 -11.1844 -11.1844 -11.1838 -11.1838 -11.1259 -11.1259 -11.1259 -11.1259 -11.1222 -11.1222 -11.1222 -11.1222 -10.1337 -10.1337 -10.1231 -10.1231 -10.0305 -10.0305 -10.0173 -10.0173 -9.8686 -9.8686 -9.8624 -9.8624 -9.8101 -9.8101 -9.7818 -9.7818 -9.7281 -9.7281 -9.7100 -9.7100 -9.7041 -9.7041 -9.6824 -9.6824 -4.0886 -4.0886 -4.0828 -4.0828 -4.0695 -4.0695 -4.0631 -4.0631 -3.4584 -3.4584 -3.4449 -3.4449 -3.4340 -3.4340 -3.4229 -3.4229 -2.7158 -2.7158 -2.6974 -2.6974 -2.6862 -2.6862 -2.6692 -2.6692 -2.6303 -2.6303 -2.6192 -2.6192 -2.6060 -2.6060 -2.5873 -2.5873 0.6616 0.6616 0.7053 0.7053 0.8205 0.8205 0.8704 0.8704 0.9148 0.9148 0.9951 0.9951 1.1160 1.1160 1.1830 1.1830 1.2489 1.2489 1.3435 1.3435 1.4391 1.4391 1.5546 1.5546 1.7717 1.7717 1.8059 1.8059 1.9039 1.9039 1.9717 1.9717 2.0151 2.0151 2.0683 2.0683 2.1519 2.1519 2.1753 2.1753 2.2357 2.2357 2.2711 2.2711 2.2762 2.2762 2.3224 2.3224 2.3467 2.3467 2.3836 2.3836 2.4008 2.4008 2.4594 2.4594 2.5078 2.5078 2.5391 2.5391 2.6422 2.6422 2.6724 2.6724 3.0083 3.0083 3.1514 3.1514 3.2270 3.2270 3.2930 3.2930 6.4165 6.4165 6.5294 6.5294 6.6071 6.6071 6.6885 6.6885 7.6121 7.6121 7.6965 7.6965 7.8793 7.8793 7.9176 7.9176 8.0595 8.0595 8.0870 8.0870 8.3510 8.3510 8.4167 8.4167 9.3577 9.3577 9.5318 9.5318 9.5671 9.5671 9.6431 9.6431 9.7442 9.7442 9.8169 9.8169 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 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2.5013 2.5013 2.5377 2.5377 2.6546 2.6546 2.6696 2.6696 3.0444 3.0444 3.1187 3.1187 3.2349 3.2349 3.2698 3.2698 6.4471 6.4471 6.5226 6.5226 6.5975 6.5975 6.6776 6.6776 7.6372 7.6372 7.6814 7.6814 7.8679 7.8679 7.8896 7.8896 8.0621 8.0621 8.1290 8.1290 8.3345 8.3345 8.3998 8.3998 9.4087 9.4087 9.4951 9.4951 9.5933 9.5933 9.6365 9.6365 9.7618 9.7618 9.7797 9.7797 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 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1.9647 1.9647 1.9647 1.9647 2.0591 2.0591 2.0591 2.0591 2.1186 2.1186 2.1186 2.1186 2.2199 2.2199 2.2199 2.2199 2.2550 2.2550 2.2550 2.2550 2.3005 2.3005 2.3005 2.3005 2.4028 2.4028 2.4028 2.4028 2.4428 2.4428 2.4428 2.4428 2.5673 2.5673 2.5673 2.5673 2.9323 2.9323 2.9323 2.9323 3.3304 3.3304 3.3304 3.3304 6.7289 6.7289 6.7289 6.7289 6.8756 6.8756 6.8756 6.8756 7.8881 7.8881 7.8881 7.8881 8.0996 8.0996 8.0996 8.0996 8.3976 8.3976 8.3976 8.3976 8.5325 8.5325 8.5325 8.5325 9.4723 9.4723 9.4723 9.4723 9.6083 9.6083 9.6083 9.6083 10.0710 10.0710 10.0710 10.0710 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 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0.4723 0.4723 0.4729 0.4729 0.5153 0.5153 0.5155 0.5155 0.9256 0.9256 0.9313 0.9313 1.0086 1.0086 1.0204 1.0204 1.2346 1.2346 1.2410 1.2410 1.3141 1.3141 1.3185 1.3185 1.7318 1.7318 1.7348 1.7348 1.9574 1.9574 1.9602 1.9602 2.0443 2.0443 2.0796 2.0796 2.1154 2.1154 2.1285 2.1285 2.1764 2.1764 2.2196 2.2196 2.2461 2.2461 2.2466 2.2466 2.3069 2.3069 2.3092 2.3092 2.3861 2.3861 2.3931 2.3931 2.4276 2.4276 2.4491 2.4491 2.5841 2.5841 2.5885 2.5885 2.9790 2.9790 2.9851 2.9851 3.2824 3.2824 3.2861 3.2861 6.7329 6.7329 6.7433 6.7433 6.8596 6.8596 6.8741 6.8741 7.8941 7.8941 7.9234 7.9234 8.0663 8.0663 8.0893 8.0893 8.3843 8.3843 8.4101 8.4101 8.5137 8.5137 8.5431 8.5431 9.4732 9.4732 9.4825 9.4825 9.6102 9.6102 9.6137 9.6137 10.0908 10.0909 10.0928 10.0928 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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-4.1145 -3.6080 -3.6080 -3.6080 -3.6080 -3.5926 -3.5926 -3.5926 -3.5926 -2.8378 -2.8378 -2.8378 -2.8378 -2.7739 -2.7739 -2.7739 -2.7739 -2.6399 -2.6399 -2.6399 -2.6399 -2.5923 -2.5923 -2.5923 -2.5923 0.5845 0.5845 0.5845 0.5845 0.5992 0.5992 0.5992 0.5992 0.8239 0.8239 0.8239 0.8239 0.8936 0.8936 0.8936 0.8936 1.2141 1.2141 1.2141 1.2141 1.2947 1.2947 1.2947 1.2947 1.7755 1.7755 1.7755 1.7755 1.9122 1.9122 1.9122 1.9122 2.0188 2.0188 2.0188 2.0188 2.0984 2.0984 2.0984 2.0984 2.1670 2.1670 2.1670 2.1670 2.2254 2.2254 2.2254 2.2254 2.3301 2.3301 2.3301 2.3301 2.3453 2.3453 2.3453 2.3453 2.5354 2.5354 2.5354 2.5354 2.5667 2.5667 2.5667 2.5667 3.1498 3.1498 3.1498 3.1498 3.3173 3.3173 3.3173 3.3173 6.7239 6.7239 6.7239 6.7239 6.8022 6.8022 6.8022 6.8022 7.9081 7.9081 7.9081 7.9081 8.0321 8.0321 8.0321 8.0321 8.4952 8.4952 8.4952 8.4952 8.5786 8.5786 8.5786 8.5786 9.5533 9.5533 9.5533 9.5533 9.6931 9.6931 9.6931 9.6931 9.8694 9.8694 9.8694 9.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1576 0.0912 ( 61238 PWs) bands (ev): -15.2548 -15.2548 -15.2548 -15.2548 -15.2528 -15.2528 -15.2528 -15.2528 -13.7239 -13.7239 -13.7239 -13.7239 -13.7239 -13.7239 -13.7239 -13.7239 -13.6981 -13.6981 -13.6981 -13.6981 -13.6981 -13.6981 -13.6981 -13.6981 -11.2460 -11.2460 -11.2460 -11.2460 -11.2459 -11.2459 -11.2459 -11.2459 -11.1918 -11.1918 -11.1918 -11.1918 -11.1916 -11.1916 -11.1916 -11.1916 -11.1203 -11.1203 -11.1203 -11.1203 -11.1202 -11.1202 -11.1202 -11.1202 -9.9802 -9.9802 -9.9802 -9.9802 -9.9777 -9.9777 -9.9777 -9.9777 -9.7844 -9.7844 -9.7844 -9.7844 -9.7692 -9.7692 -9.7692 -9.7692 -9.7148 -9.7148 -9.7147 -9.7147 -9.7128 -9.7128 -9.7128 -9.7128 -4.1534 -4.1534 -4.1533 -4.1533 -4.1148 -4.1148 -4.1146 -4.1146 -3.6101 -3.6101 -3.6085 -3.6085 -3.5918 -3.5918 -3.5904 -3.5904 -2.8379 -2.8379 -2.8378 -2.8378 -2.7743 -2.7743 -2.7735 -2.7735 -2.6404 -2.6404 -2.6398 -2.6398 -2.5923 -2.5923 -2.5923 -2.5923 0.5711 0.5711 0.5716 0.5716 0.6043 0.6043 0.6060 0.6060 0.8375 0.8375 0.8411 0.8411 0.8788 0.8788 0.8838 0.8838 1.2299 1.2299 1.2349 1.2349 1.2972 1.2972 1.3040 1.3040 1.7415 1.7415 1.7499 1.7499 1.8877 1.8877 1.9136 1.9136 2.0169 2.0169 2.0326 2.0326 2.0987 2.0987 2.1023 2.1023 2.1692 2.1692 2.1726 2.1726 2.2268 2.2268 2.2440 2.2440 2.3151 2.3151 2.3220 2.3220 2.3657 2.3657 2.3660 2.3660 2.5062 2.5062 2.5081 2.5081 2.5720 2.5720 2.5805 2.5805 3.1734 3.1734 3.1760 3.1760 3.3019 3.3019 3.3047 3.3047 6.7275 6.7275 6.7301 6.7301 6.7916 6.7916 6.7946 6.7946 7.9075 7.9075 7.9374 7.9374 7.9930 7.9930 8.0190 8.0190 8.4994 8.4994 8.5050 8.5050 8.5754 8.5754 8.5886 8.5886 9.5616 9.5616 9.5797 9.5797 9.7065 9.7065 9.7366 9.7366 9.8697 9.8697 9.8792 9.8792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.7608 ev ! total energy = -1057.62059175 Ry Harris-Foulkes estimate = -1057.62059175 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -359.54740711 Ry hartree contribution = 255.33856127 Ry xc contribution = -258.88767467 Ry ewald contribution = -694.52407124 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsPbBr3.save init_run : 11.94s CPU 12.22s WALL ( 1 calls) electrons : 467.29s CPU 475.56s WALL ( 1 calls) Called by init_run: wfcinit : 10.83s CPU 10.95s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 410.76s CPU 417.62s WALL ( 11 calls) sum_band : 51.24s CPU 52.05s WALL ( 11 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.17s CPU 0.18s WALL ( 11 calls) newd : 5.23s CPU 5.92s WALL ( 11 calls) mix_rho : 0.18s CPU 0.17s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.54s CPU 1.51s WALL ( 276 calls) cegterg : 386.78s CPU 393.49s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.12s WALL ( 132 calls) addusdens : 1.19s CPU 1.73s WALL ( 11 calls) Called by *egterg: h_psi : 253.37s CPU 255.00s WALL ( 637 calls) s_psi : 22.00s CPU 21.97s WALL ( 637 calls) g_psi : 0.80s CPU 0.79s WALL ( 493 calls) cdiaghg : 49.48s CPU 49.63s WALL ( 613 calls) cegterg:over : 27.38s CPU 27.37s WALL ( 493 calls) cegterg:upda : 24.06s CPU 24.07s WALL ( 493 calls) cegterg:last : 8.46s CPU 8.46s WALL ( 132 calls) cdiaghg:chol : 2.36s CPU 2.42s WALL ( 613 calls) cdiaghg:inve : 2.06s CPU 2.02s WALL ( 613 calls) cdiaghg:para : 4.14s CPU 4.30s WALL ( 1226 calls) Called by h_psi: h_psi:vloc : 197.92s CPU 199.35s WALL ( 637 calls) h_psi:vnl : 53.78s CPU 54.01s WALL ( 637 calls) add_vuspsi : 26.81s CPU 27.05s WALL ( 637 calls) General routines calbec : 36.93s CPU 36.93s WALL ( 769 calls) fft : 0.50s CPU 0.53s WALL ( 211 calls) fftw : 225.02s CPU 226.77s WALL ( 357792 calls) Parallel routines fft_scatter : 121.02s CPU 122.17s WALL ( 358003 calls) PWSCF : 8m28.71s CPU 8m42.57s WALL This run was terminated on: 4:23:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=