Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:17:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 78 21 3374 2763 397 Max 91 79 22 3377 2793 403 Sum 3241 2839 769 121509 99965 14361 bravais-lattice index = 14 lattice parameter (alat) = 11.3513 a.u. unit-cell volume = 1034.2527 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 150.00 number of Kohn-Sham states= 180 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 364.0000 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)= 11.351342 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Co 17.00 58.93320 Co( 1.00) Rh 17.00 102.90550 Rh( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 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 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 121509 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 99965 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.96 Mb ( 712, 180) NL pseudopotentials 1.72 Mb ( 356, 316) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3375) G-vector shells 0.01 Mb ( 731) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.82 Mb ( 712, 720) Each subspace H/S matrix 0.49 Mb ( 180, 180) Each matrix 1.74 Mb ( 316, 2, 180) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 149.99744, renormalised to 150.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 84.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 29.8 secs total energy = -1719.66400431 Ry Harris-Foulkes estimate = -1727.21235108 Ry estimated scf accuracy < 8.96804989 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-03, avg # of iterations = 3.2 total cpu time spent up to now is 57.3 secs total energy = -1719.83670113 Ry Harris-Foulkes estimate = -1746.81475226 Ry estimated scf accuracy < 97.10010199 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-03, avg # of iterations = 4.0 total cpu time spent up to now is 83.3 secs total energy = -1726.18986517 Ry Harris-Foulkes estimate = -1728.97046778 Ry estimated scf accuracy < 15.81503313 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-03, avg # of iterations = 1.0 total cpu time spent up to now is 97.8 secs total energy = -1727.05072617 Ry Harris-Foulkes estimate = -1727.02543036 Ry estimated scf accuracy < 8.51906481 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-03, avg # of iterations = 1.0 total cpu time spent up to now is 112.3 secs total energy = -1727.17774238 Ry Harris-Foulkes estimate = -1727.13309613 Ry estimated scf accuracy < 8.70509336 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-03, avg # of iterations = 1.0 total cpu time spent up to now is 126.8 secs total energy = -1727.28501996 Ry Harris-Foulkes estimate = -1727.23254876 Ry estimated scf accuracy < 10.23017979 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-03, avg # of iterations = 1.0 total cpu time spent up to now is 141.3 secs total energy = -1727.34882815 Ry Harris-Foulkes estimate = -1727.34253924 Ry estimated scf accuracy < 11.06957941 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-03, avg # of iterations = 1.0 total cpu time spent up to now is 155.8 secs total energy = -1726.93158202 Ry Harris-Foulkes estimate = -1727.35915971 Ry estimated scf accuracy < 11.15074047 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-03, avg # of iterations = 1.0 total cpu time spent up to now is 170.3 secs total energy = -1727.93077335 Ry Harris-Foulkes estimate = -1726.99644276 Ry estimated scf accuracy < 7.12469788 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 4.4 total cpu time spent up to now is 190.7 secs total energy = -1726.76840634 Ry Harris-Foulkes estimate = -1730.95050973 Ry estimated scf accuracy < 63.90722740 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 1.0 total cpu time spent up to now is 205.2 secs total energy = -1728.24873645 Ry Harris-Foulkes estimate = -1728.45020518 Ry estimated scf accuracy < 8.89921547 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 1.0 total cpu time spent up to now is 219.6 secs total energy = -1728.37085639 Ry Harris-Foulkes estimate = -1728.35053817 Ry estimated scf accuracy < 7.56617800 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 1.0 total cpu time spent up to now is 234.1 secs total energy = -1725.72754377 Ry Harris-Foulkes estimate = -1728.39373188 Ry estimated scf accuracy < 7.50879954 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 1.1 total cpu time spent up to now is 249.3 secs total energy = -1726.33399018 Ry Harris-Foulkes estimate = -1726.38112877 Ry estimated scf accuracy < 1.11884411 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-04, avg # of iterations = 3.0 total cpu time spent up to now is 270.9 secs total energy = -1726.63212845 Ry Harris-Foulkes estimate = -1726.65813358 Ry estimated scf accuracy < 0.37774944 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 285.5 secs total energy = -1726.63653479 Ry Harris-Foulkes estimate = -1726.64132605 Ry estimated scf accuracy < 0.11798104 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-05, avg # of iterations = 1.0 total cpu time spent up to now is 299.9 secs total energy = -1726.63813616 Ry Harris-Foulkes estimate = -1726.63934388 Ry estimated scf accuracy < 0.03682009 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 1.0 total cpu time spent up to now is 314.5 secs total energy = -1726.63821457 Ry Harris-Foulkes estimate = -1726.63933152 Ry estimated scf accuracy < 0.02889068 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 1.2 total cpu time spent up to now is 329.1 secs total energy = -1726.63786242 Ry Harris-Foulkes estimate = -1726.63911384 Ry estimated scf accuracy < 0.01555428 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 1.1 total cpu time spent up to now is 343.7 secs total energy = -1726.63839983 Ry Harris-Foulkes estimate = -1726.63862313 Ry estimated scf accuracy < 0.00119194 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-07, avg # of iterations = 3.4 total cpu time spent up to now is 362.3 secs total energy = -1726.63846877 Ry Harris-Foulkes estimate = -1726.63853481 Ry estimated scf accuracy < 0.00062660 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-07, avg # of iterations = 2.0 total cpu time spent up to now is 378.4 secs total energy = -1726.63844527 Ry Harris-Foulkes estimate = -1726.63850157 Ry estimated scf accuracy < 0.00036899 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 1.1 total cpu time spent up to now is 392.9 secs total energy = -1726.63838266 Ry Harris-Foulkes estimate = -1726.63845396 Ry estimated scf accuracy < 0.00017329 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 3.2 total cpu time spent up to now is 413.6 secs total energy = -1726.63841719 Ry Harris-Foulkes estimate = -1726.63841822 Ry estimated scf accuracy < 0.00000594 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 3.3 total cpu time spent up to now is 430.9 secs total energy = -1726.63841802 Ry Harris-Foulkes estimate = -1726.63841810 Ry estimated scf accuracy < 0.00000038 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-10, avg # of iterations = 3.4 total cpu time spent up to now is 454.1 secs total energy = -1726.63841813 Ry Harris-Foulkes estimate = -1726.63841814 Ry estimated scf accuracy < 0.00000006 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-11, avg # of iterations = 1.3 total cpu time spent up to now is 468.9 secs total energy = -1726.63841813 Ry Harris-Foulkes estimate = -1726.63841813 Ry estimated scf accuracy < 0.00000001 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-12, avg # of iterations = 2.7 total cpu time spent up to now is 488.1 secs total energy = -1726.63841813 Ry Harris-Foulkes estimate = -1726.63841813 Ry estimated scf accuracy < 0.00000001 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-12, avg # of iterations = 1.2 total cpu time spent up to now is 502.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12387 PWs) bands (ev): -77.8301 -77.8301 -77.8301 -77.8301 -65.5322 -65.5322 -65.5123 -65.5123 -65.5123 -65.5123 -65.5123 -65.5123 -43.5276 -43.5276 -43.5269 -43.5269 -41.7963 -41.7963 -41.7963 -41.7963 -41.7955 -41.7955 -41.7955 -41.7955 -36.1652 -36.1652 -36.1552 -36.1552 -36.1551 -36.1551 -36.0903 -36.0903 -32.4081 -32.4081 -32.3525 -32.3525 -32.2739 -32.2739 -32.2739 -32.2739 -32.1797 -32.1797 -32.1797 -32.1797 -32.1486 -32.1486 -32.1486 -32.1486 -7.0061 -7.0061 -6.0700 -6.0700 -6.0681 -6.0681 -6.0681 -6.0681 -5.7045 -5.7045 -5.4822 -5.4822 -5.4822 -5.4822 -5.4761 -5.4761 4.6346 4.6346 5.7819 5.7819 5.7819 5.7819 5.7971 5.7971 6.2111 6.2111 6.2111 6.2111 6.9921 6.9921 7.0826 7.0826 7.0826 7.0826 7.0995 7.0995 7.4500 7.4500 7.4500 7.4500 7.6026 7.6026 7.6026 7.6026 7.6343 7.6343 8.7835 8.7835 8.7835 8.7835 8.8214 8.8214 9.5153 9.5153 9.5780 9.5780 9.5780 9.5780 9.8049 9.8049 9.8430 9.8430 9.8430 9.8430 10.5435 10.5435 10.5435 10.5435 11.8031 11.8031 11.8031 11.8031 11.8256 11.8256 12.2602 12.2602 12.5096 12.5096 12.5096 12.5096 12.6517 12.6517 12.8468 12.8468 12.8865 12.8865 12.8865 12.8865 12.9715 12.9715 12.9715 12.9715 13.1648 13.1648 13.1648 13.1648 13.1967 13.1967 13.1967 13.1967 13.2488 13.2488 13.8536 13.8536 13.8536 13.8536 13.9341 13.9341 15.8501 15.8501 15.8501 15.8501 15.8892 15.8892 16.0555 16.0555 16.1674 16.1674 16.1674 16.1674 16.2099 16.2099 16.3993 16.3993 16.3993 16.3993 20.4849 20.4849 21.1119 21.1119 21.1366 21.1366 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 12479 PWs) bands (ev): -77.8313 -77.8313 -77.8308 -77.8308 -65.5308 -65.5308 -65.5137 -65.5137 -65.5123 -65.5123 -65.5123 -65.5123 -43.5279 -43.5279 -43.5272 -43.5272 -41.7965 -41.7965 -41.7965 -41.7965 -41.7957 -41.7957 -41.7955 -41.7955 -36.1633 -36.1633 -36.1551 -36.1551 -36.1519 -36.1519 -36.0952 -36.0952 -32.4000 -32.4000 -32.3477 -32.3477 -32.2786 -32.2786 -32.2673 -32.2673 -32.1892 -32.1892 -32.1805 -32.1805 -32.1549 -32.1549 -32.1489 -32.1489 -6.9126 -6.9126 -6.0756 -6.0756 -6.0287 -6.0287 -6.0240 -6.0240 -5.7761 -5.7761 -5.5304 -5.5304 -5.5249 -5.5249 -5.5184 -5.5184 4.8404 4.8404 5.9345 5.9345 5.9460 5.9460 5.9998 5.9998 6.2483 6.2483 6.2485 6.2485 6.8856 6.8856 7.0431 7.0431 7.0698 7.0698 7.0755 7.0755 7.1107 7.1107 7.1108 7.1108 7.5837 7.5837 7.9102 7.9102 7.9278 7.9278 8.5958 8.5958 8.6806 8.6806 8.7346 8.7346 9.1778 9.1778 9.2208 9.2208 9.3476 9.3476 9.6478 9.6478 9.7471 9.7471 9.7798 9.7798 10.9515 10.9515 10.9618 10.9618 11.8380 11.8380 11.8511 11.8511 11.8678 11.8678 12.2324 12.2324 12.4868 12.4868 12.5079 12.5079 12.6135 12.6135 12.7914 12.7914 12.8641 12.8641 12.9341 12.9341 12.9686 12.9686 13.0274 13.0274 13.0926 13.0926 13.1096 13.1096 13.2801 13.2801 13.3219 13.3219 13.3643 13.3643 13.8355 13.8355 13.8594 13.8594 13.9234 13.9234 15.7323 15.7323 15.7838 15.7838 15.8145 15.8145 16.0295 16.0295 16.0385 16.0385 16.1160 16.1160 16.2871 16.2871 16.3160 16.3160 16.5484 16.5484 19.9691 19.9691 20.9571 20.9571 20.9667 20.9667 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 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 12485 PWs) bands (ev): -77.8313 -77.8313 -77.8309 -77.8309 -65.5279 -65.5279 -65.5166 -65.5166 -65.5123 -65.5123 -65.5123 -65.5123 -43.5278 -43.5278 -43.5273 -43.5273 -41.7966 -41.7966 -41.7963 -41.7963 -41.7959 -41.7959 -41.7955 -41.7955 -36.1616 -36.1616 -36.1550 -36.1550 -36.1429 -36.1429 -36.1051 -36.1051 -32.3885 -32.3885 -32.3273 -32.3273 -32.2967 -32.2967 -32.2543 -32.2543 -32.2048 -32.2048 -32.1831 -32.1831 -32.1657 -32.1657 -32.1493 -32.1493 -6.7049 -6.7049 -6.1028 -6.1028 -5.9722 -5.9722 -5.9353 -5.9353 -5.9246 -5.9246 -5.6365 -5.6365 -5.6179 -5.6179 -5.5501 -5.5501 5.3208 5.3208 6.2023 6.2023 6.2378 6.2378 6.3549 6.3549 6.3838 6.3838 6.4412 6.4412 6.5118 6.5118 6.7748 6.7748 6.7951 6.7951 6.9772 6.9772 7.1737 7.1737 7.1758 7.1758 7.6977 7.6977 7.7575 7.7575 7.7921 7.7921 8.2631 8.2631 8.4920 8.4920 8.5835 8.5835 8.6486 8.6486 8.8998 8.8998 8.9395 8.9395 9.7500 9.7500 9.7860 9.7860 9.7900 9.7900 11.3397 11.3397 11.3568 11.3568 11.8182 11.8182 11.9735 11.9735 11.9889 11.9889 12.1558 12.1558 12.3715 12.3715 12.4709 12.4709 12.5327 12.5327 12.6976 12.6976 12.7772 12.7772 12.9829 12.9829 13.0267 13.0267 13.0748 13.0748 13.1551 13.1551 13.1892 13.1892 13.4237 13.4237 13.5000 13.5000 13.5489 13.5489 13.8034 13.8034 13.8138 13.8138 13.8898 13.8898 15.5158 15.5158 15.6744 15.6744 15.6800 15.6800 15.7716 15.7716 15.7752 15.7752 15.9858 15.9858 16.1739 16.1739 16.2247 16.2247 17.6474 17.6474 18.9746 18.9746 20.9590 20.9590 20.9643 20.9643 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 0.0051 0.0051 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 12479 PWs) bands (ev): -77.8313 -77.8313 -77.8308 -77.8308 -65.5308 -65.5308 -65.5137 -65.5137 -65.5123 -65.5123 -65.5123 -65.5123 -43.5279 -43.5279 -43.5272 -43.5272 -41.7965 -41.7965 -41.7965 -41.7965 -41.7957 -41.7957 -41.7955 -41.7955 -36.1633 -36.1633 -36.1551 -36.1551 -36.1519 -36.1519 -36.0952 -36.0952 -32.4000 -32.4000 -32.3477 -32.3477 -32.2786 -32.2786 -32.2673 -32.2673 -32.1892 -32.1892 -32.1805 -32.1805 -32.1549 -32.1549 -32.1489 -32.1489 -6.9126 -6.9126 -6.0756 -6.0756 -6.0287 -6.0287 -6.0240 -6.0240 -5.7761 -5.7761 -5.5304 -5.5304 -5.5249 -5.5249 -5.5184 -5.5184 4.8404 4.8404 5.9345 5.9345 5.9460 5.9460 5.9998 5.9998 6.2483 6.2483 6.2485 6.2485 6.8856 6.8856 7.0431 7.0431 7.0698 7.0698 7.0755 7.0755 7.1107 7.1107 7.1108 7.1108 7.5837 7.5837 7.9102 7.9102 7.9278 7.9278 8.5958 8.5958 8.6806 8.6806 8.7346 8.7346 9.1778 9.1778 9.2208 9.2208 9.3476 9.3476 9.6478 9.6478 9.7471 9.7471 9.7798 9.7798 10.9515 10.9515 10.9618 10.9618 11.8380 11.8380 11.8511 11.8511 11.8678 11.8678 12.2324 12.2324 12.4868 12.4868 12.5079 12.5079 12.6135 12.6135 12.7914 12.7914 12.8641 12.8641 12.9341 12.9341 12.9686 12.9686 13.0274 13.0274 13.0926 13.0926 13.1096 13.1096 13.2801 13.2801 13.3219 13.3219 13.3643 13.3643 13.8355 13.8355 13.8594 13.8594 13.9234 13.9234 15.7323 15.7323 15.7838 15.7838 15.8145 15.8145 16.0295 16.0295 16.0385 16.0385 16.1160 16.1160 16.2871 16.2871 16.3160 16.3160 16.5484 16.5484 19.9691 19.9691 20.9570 20.9570 20.9667 20.9667 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 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 12463 PWs) bands (ev): -77.8310 -77.8310 -77.8308 -77.8308 -65.5303 -65.5303 -65.5142 -65.5142 -65.5123 -65.5123 -65.5123 -65.5123 -43.5277 -43.5277 -43.5272 -43.5272 -41.7965 -41.7965 -41.7964 -41.7964 -41.7957 -41.7957 -41.7956 -41.7956 -36.1626 -36.1626 -36.1555 -36.1555 -36.1503 -36.1503 -36.0969 -36.0969 -32.3963 -32.3963 -32.3481 -32.3481 -32.2729 -32.2729 -32.2715 -32.2715 -32.1881 -32.1881 -32.1850 -32.1850 -32.1535 -32.1535 -32.1522 -32.1522 -6.8803 -6.8803 -6.0744 -6.0744 -6.0161 -6.0161 -6.0161 -6.0161 -5.7777 -5.7777 -5.5574 -5.5574 -5.5423 -5.5423 -5.5371 -5.5371 4.9023 4.9023 5.9518 5.9518 6.0346 6.0346 6.0473 6.0473 6.1967 6.1967 6.3216 6.3216 6.8458 6.8458 6.8743 6.8743 7.0378 7.0378 7.0413 7.0413 7.0687 7.0687 7.4749 7.4749 7.5893 7.5893 7.6076 7.6076 8.2389 8.2389 8.5970 8.5970 8.6021 8.6021 8.6503 8.6503 8.9334 8.9334 9.2325 9.2325 9.3977 9.3977 9.3986 9.3986 9.7695 9.7695 9.7788 9.7788 10.9460 10.9460 11.1905 11.1905 11.7884 11.7884 11.8887 11.8887 11.9015 11.9015 12.2523 12.2523 12.4461 12.4461 12.5445 12.5445 12.6385 12.6385 12.7601 12.7601 12.8386 12.8386 12.8702 12.8702 12.9691 12.9691 13.0309 13.0309 13.0861 13.0861 13.1895 13.1895 13.2399 13.2399 13.2585 13.2585 13.5286 13.5286 13.8193 13.8193 13.8898 13.8898 13.9265 13.9265 15.4037 15.4037 15.8580 15.8580 15.9013 15.9013 15.9122 15.9122 15.9818 15.9818 16.0258 16.0258 16.1425 16.1425 16.3197 16.3197 16.9283 16.9283 20.2603 20.2603 20.8072 20.8072 20.8078 20.8078 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 12503 PWs) bands (ev): -77.8314 -77.8314 -77.8311 -77.8311 -65.5276 -65.5276 -65.5169 -65.5169 -65.5123 -65.5123 -65.5123 -65.5123 -43.5278 -43.5278 -43.5274 -43.5274 -41.7966 -41.7966 -41.7964 -41.7964 -41.7959 -41.7959 -41.7956 -41.7956 -36.1609 -36.1609 -36.1557 -36.1557 -36.1419 -36.1419 -36.1060 -36.1060 -32.3838 -32.3838 -32.3377 -32.3377 -32.2862 -32.2862 -32.2585 -32.2585 -32.2026 -32.2026 -32.1850 -32.1850 -32.1644 -32.1644 -32.1520 -32.1520 -6.6975 -6.6975 -6.1134 -6.1134 -5.9531 -5.9531 -5.9325 -5.9325 -5.8918 -5.8918 -5.6434 -5.6434 -5.6257 -5.6257 -5.5898 -5.5898 5.2941 5.2941 6.1362 6.1362 6.2086 6.2086 6.3120 6.3120 6.3960 6.3960 6.4270 6.4270 6.5814 6.5814 6.7626 6.7626 6.9408 6.9408 7.0495 7.0495 7.0642 7.0642 7.2135 7.2135 7.6173 7.6173 7.8228 7.8228 8.1157 8.1157 8.3304 8.3304 8.3808 8.3808 8.5264 8.5264 8.6637 8.6637 8.6781 8.6781 9.3571 9.3571 9.4175 9.4175 9.4694 9.4694 9.8265 9.8265 11.3532 11.3532 11.5736 11.5736 11.8377 11.8377 11.9112 11.9112 11.9799 11.9799 12.2119 12.2119 12.3688 12.3688 12.4804 12.4804 12.5792 12.5792 12.6364 12.6364 12.7492 12.7492 12.8520 12.8520 13.0195 13.0195 13.0877 13.0877 13.2063 13.2063 13.2483 13.2483 13.3784 13.3784 13.4382 13.4382 13.6711 13.6711 13.7613 13.7613 13.8813 13.8813 13.9025 13.9025 15.1748 15.1748 15.6106 15.6106 15.7258 15.7258 15.7690 15.7690 15.8560 15.8560 15.8833 15.8833 16.0319 16.0319 16.2012 16.2012 17.8406 17.8406 19.6693 19.6693 20.6965 20.6965 20.9548 20.9548 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 0.9884 0.9884 0.1010 0.1010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 12490 PWs) bands (ev): -77.8313 -77.8313 -77.8310 -77.8310 -65.5261 -65.5261 -65.5184 -65.5184 -65.5123 -65.5123 -65.5123 -65.5123 -43.5277 -43.5277 -43.5274 -43.5274 -41.7966 -41.7966 -41.7961 -41.7961 -41.7961 -41.7961 -41.7956 -41.7956 -36.1606 -36.1606 -36.1555 -36.1555 -36.1370 -36.1370 -36.1112 -36.1112 -32.3808 -32.3808 -32.3205 -32.3205 -32.3039 -32.3039 -32.2512 -32.2512 -32.2089 -32.2089 -32.1817 -32.1817 -32.1724 -32.1724 -32.1514 -32.1514 -6.5870 -6.5870 -6.1617 -6.1617 -5.9756 -5.9756 -5.9151 -5.9151 -5.8726 -5.8726 -5.6923 -5.6923 -5.6652 -5.6652 -5.5955 -5.5955 5.5774 5.5774 6.1365 6.1365 6.2670 6.2670 6.3732 6.3732 6.4543 6.4543 6.4906 6.4906 6.6185 6.6185 6.6828 6.6828 6.9564 6.9564 7.0103 7.0103 7.1604 7.1604 7.1873 7.1873 7.3116 7.3116 7.8341 7.8341 7.8562 7.8562 8.3223 8.3223 8.3809 8.3809 8.4375 8.4375 8.6125 8.6125 8.8654 8.8654 8.9878 8.9878 9.4306 9.4306 9.4592 9.4592 9.8140 9.8140 11.5200 11.5200 11.6706 11.6706 11.8707 11.8707 11.9808 11.9808 12.0034 12.0034 12.1968 12.1968 12.2998 12.2998 12.4182 12.4182 12.5593 12.5593 12.6092 12.6092 12.7139 12.7139 12.8268 12.8268 13.0081 13.0081 13.0878 13.0878 13.2763 13.2763 13.3282 13.3282 13.5126 13.5126 13.5658 13.5658 13.6641 13.6641 13.7606 13.7606 13.8384 13.8384 13.8508 13.8508 15.3358 15.3358 15.5674 15.5674 15.5992 15.5992 15.6531 15.6531 15.7595 15.7595 15.8347 15.8347 15.9380 15.9380 16.1417 16.1417 18.4422 18.4422 19.0898 19.0898 20.4699 20.4699 21.0727 21.0727 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 0.9930 0.9930 0.1058 0.1058 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 12508 PWs) bands (ev): -77.8314 -77.8314 -77.8312 -77.8312 -65.5287 -65.5287 -65.5157 -65.5157 -65.5123 -65.5123 -65.5123 -65.5123 -43.5279 -43.5279 -43.5274 -43.5274 -41.7966 -41.7966 -41.7964 -41.7964 -41.7959 -41.7959 -41.7956 -41.7956 -36.1617 -36.1617 -36.1553 -36.1553 -36.1458 -36.1458 -36.1022 -36.1022 -32.3898 -32.3898 -32.3393 -32.3393 -32.2859 -32.2859 -32.2598 -32.2598 -32.1998 -32.1998 -32.1815 -32.1815 -32.1629 -32.1629 -32.1503 -32.1503 -6.7736 -6.7736 -6.0830 -6.0830 -5.9838 -5.9838 -5.9597 -5.9597 -5.8780 -5.8780 -5.6037 -5.6037 -5.5960 -5.5960 -5.5525 -5.5525 5.1436 5.1436 6.1439 6.1439 6.1800 6.1800 6.2177 6.2177 6.2906 6.2906 6.3539 6.3539 6.6910 6.6910 6.7734 6.7734 6.9960 6.9960 7.0274 7.0274 7.0675 7.0675 7.1263 7.1263 7.4636 7.4636 8.1274 8.1274 8.1956 8.1956 8.2640 8.2640 8.4643 8.4643 8.5480 8.5480 8.6114 8.6114 9.2456 9.2456 9.2634 9.2634 9.4545 9.4545 9.4999 9.4999 9.7492 9.7492 11.3051 11.3051 11.3590 11.3590 11.8706 11.8706 11.8837 11.8837 11.9182 11.9182 12.2161 12.2161 12.4220 12.4220 12.5004 12.5004 12.5662 12.5662 12.7126 12.7126 12.7977 12.7977 12.8276 12.8276 12.9830 12.9830 13.0638 13.0638 13.1649 13.1649 13.2293 13.2293 13.3663 13.3663 13.4860 13.4860 13.5164 13.5164 13.7549 13.7549 13.8812 13.8812 13.9008 13.9008 15.5294 15.5294 15.6131 15.6131 15.8168 15.8168 15.8445 15.8445 15.8745 15.8745 16.0043 16.0043 16.0308 16.0308 16.1971 16.1971 17.3661 17.3661 19.8223 19.8223 20.3455 20.3455 21.1018 21.1018 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 0.1526 0.1526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 12485 PWs) bands (ev): -77.8313 -77.8313 -77.8309 -77.8309 -65.5279 -65.5279 -65.5166 -65.5166 -65.5123 -65.5123 -65.5123 -65.5123 -43.5278 -43.5278 -43.5273 -43.5273 -41.7966 -41.7966 -41.7963 -41.7963 -41.7960 -41.7960 -41.7955 -41.7955 -36.1616 -36.1616 -36.1550 -36.1550 -36.1429 -36.1429 -36.1051 -36.1051 -32.3885 -32.3885 -32.3273 -32.3273 -32.2967 -32.2967 -32.2543 -32.2543 -32.2048 -32.2048 -32.1831 -32.1831 -32.1657 -32.1657 -32.1493 -32.1493 -6.7049 -6.7049 -6.1028 -6.1028 -5.9722 -5.9722 -5.9353 -5.9353 -5.9246 -5.9246 -5.6365 -5.6365 -5.6179 -5.6179 -5.5501 -5.5501 5.3208 5.3208 6.2023 6.2023 6.2378 6.2378 6.3549 6.3549 6.3838 6.3838 6.4412 6.4412 6.5118 6.5118 6.7748 6.7748 6.7951 6.7951 6.9772 6.9772 7.1736 7.1736 7.1758 7.1758 7.6977 7.6977 7.7575 7.7575 7.7921 7.7921 8.2631 8.2631 8.4920 8.4920 8.5835 8.5835 8.6486 8.6486 8.8998 8.8998 8.9395 8.9395 9.7500 9.7500 9.7860 9.7860 9.7900 9.7900 11.3397 11.3397 11.3568 11.3568 11.8182 11.8182 11.9735 11.9735 11.9889 11.9889 12.1558 12.1558 12.3715 12.3715 12.4709 12.4709 12.5327 12.5327 12.6976 12.6976 12.7772 12.7772 12.9829 12.9829 13.0267 13.0267 13.0748 13.0748 13.1552 13.1552 13.1892 13.1892 13.4237 13.4237 13.5000 13.5000 13.5489 13.5489 13.8034 13.8034 13.8138 13.8138 13.8898 13.8898 15.5158 15.5158 15.6744 15.6744 15.6801 15.6801 15.7716 15.7716 15.7752 15.7752 15.9858 15.9858 16.1739 16.1739 16.2247 16.2247 17.6474 17.6474 18.9746 18.9746 20.9590 20.9590 20.9644 20.9644 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 0.0051 0.0051 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 12503 PWs) bands (ev): -77.8314 -77.8314 -77.8311 -77.8311 -65.5276 -65.5276 -65.5169 -65.5169 -65.5123 -65.5123 -65.5123 -65.5123 -43.5278 -43.5278 -43.5274 -43.5274 -41.7966 -41.7966 -41.7964 -41.7964 -41.7959 -41.7959 -41.7956 -41.7956 -36.1609 -36.1609 -36.1557 -36.1557 -36.1419 -36.1419 -36.1060 -36.1060 -32.3838 -32.3838 -32.3377 -32.3377 -32.2861 -32.2861 -32.2585 -32.2585 -32.2026 -32.2026 -32.1850 -32.1850 -32.1644 -32.1644 -32.1520 -32.1520 -6.6975 -6.6975 -6.1134 -6.1134 -5.9531 -5.9531 -5.9325 -5.9325 -5.8918 -5.8918 -5.6434 -5.6434 -5.6257 -5.6257 -5.5898 -5.5898 5.2941 5.2941 6.1362 6.1362 6.2086 6.2086 6.3120 6.3120 6.3960 6.3960 6.4270 6.4270 6.5815 6.5815 6.7626 6.7626 6.9408 6.9408 7.0495 7.0495 7.0642 7.0642 7.2135 7.2135 7.6173 7.6173 7.8228 7.8228 8.1157 8.1157 8.3304 8.3304 8.3808 8.3808 8.5264 8.5264 8.6637 8.6637 8.6781 8.6781 9.3571 9.3571 9.4175 9.4175 9.4694 9.4694 9.8265 9.8265 11.3532 11.3532 11.5736 11.5736 11.8377 11.8377 11.9112 11.9112 11.9799 11.9799 12.2119 12.2119 12.3689 12.3689 12.4804 12.4804 12.5792 12.5792 12.6364 12.6364 12.7492 12.7492 12.8520 12.8520 13.0195 13.0195 13.0877 13.0877 13.2063 13.2063 13.2483 13.2483 13.3784 13.3784 13.4382 13.4382 13.6711 13.6711 13.7613 13.7613 13.8813 13.8813 13.9025 13.9025 15.1748 15.1748 15.6106 15.6106 15.7258 15.7258 15.7690 15.7690 15.8560 15.8560 15.8833 15.8833 16.0319 16.0319 16.2012 16.2012 17.8406 17.8406 19.6693 19.6693 20.6965 20.6965 20.9548 20.9548 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 0.9884 0.9884 0.1010 0.1010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 12519 PWs) bands (ev): -77.8315 -77.8315 -77.8314 -77.8314 -65.5253 -65.5253 -65.5192 -65.5192 -65.5123 -65.5123 -65.5123 -65.5123 -43.5278 -43.5278 -43.5276 -43.5276 -41.7965 -41.7965 -41.7965 -41.7965 -41.7958 -41.7958 -41.7958 -41.7958 -36.1592 -36.1592 -36.1569 -36.1569 -36.1344 -36.1344 -36.1137 -36.1137 -32.3685 -32.3685 -32.3473 -32.3473 -32.2703 -32.2703 -32.2684 -32.2684 -32.2006 -32.2006 -32.1973 -32.1973 -32.1601 -32.1601 -32.1589 -32.1589 -6.5623 -6.5623 -6.2159 -6.2159 -5.8817 -5.8817 -5.8807 -5.8807 -5.8355 -5.8355 -5.7194 -5.7194 -5.6897 -5.6897 -5.6849 -5.6849 5.5008 5.5008 5.9582 5.9582 6.1903 6.1903 6.4472 6.4472 6.4562 6.4562 6.4825 6.4825 6.6013 6.6013 6.9090 6.9090 6.9472 6.9472 7.1622 7.1622 7.1765 7.1765 7.6601 7.6601 7.6789 7.6789 7.6823 7.6823 7.8223 7.8223 8.0432 8.0432 8.0811 8.0811 8.1809 8.1809 8.7669 8.7669 8.8917 8.8917 8.9278 8.9278 8.9396 8.9396 9.8960 9.8960 9.9024 9.9024 11.4365 11.4365 11.7164 11.7164 11.9286 11.9286 11.9834 11.9834 11.9886 11.9886 12.2002 12.2002 12.2995 12.2995 12.3135 12.3135 12.6390 12.6390 12.6425 12.6425 12.7448 12.7448 12.7697 12.7697 13.0724 13.0724 13.1793 13.1793 13.2169 13.2169 13.2574 13.2574 13.4762 13.4762 13.4913 13.4913 13.6066 13.6066 13.8279 13.8279 13.8881 13.8881 13.8919 13.8919 14.8100 14.8100 15.2049 15.2049 15.5592 15.5592 15.5594 15.5594 15.9277 15.9277 15.9284 15.9284 16.0851 16.0851 16.1591 16.1591 18.5999 18.5999 19.8575 19.8575 21.0396 21.0396 21.0411 21.0411 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 0.9999 0.9999 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 12512 PWs) bands (ev): -77.8314 -77.8314 -77.8313 -77.8313 -65.5232 -65.5232 -65.5213 -65.5213 -65.5123 -65.5123 -65.5123 -65.5123 -43.5277 -43.5277 -43.5276 -43.5276 -41.7966 -41.7966 -41.7963 -41.7963 -41.7960 -41.7960 -41.7957 -41.7957 -36.1592 -36.1592 -36.1567 -36.1567 -36.1274 -36.1274 -36.1207 -36.1207 -32.3686 -32.3686 -32.3361 -32.3361 -32.2896 -32.2896 -32.2542 -32.2542 -32.2089 -32.2089 -32.1895 -32.1895 -32.1700 -32.1700 -32.1550 -32.1550 -6.4202 -6.4202 -6.3192 -6.3192 -5.9043 -5.9043 -5.8650 -5.8650 -5.7866 -5.7866 -5.7808 -5.7808 -5.7077 -5.7077 -5.6972 -5.6972 5.8384 5.8384 5.8877 5.8877 6.1212 6.1212 6.3417 6.3417 6.5078 6.5078 6.6503 6.6503 6.7019 6.7019 6.7371 6.7371 7.1621 7.1621 7.2015 7.2015 7.2181 7.2181 7.3433 7.3433 7.3928 7.3928 7.6180 7.6180 7.7530 7.7530 8.0817 8.0817 8.1056 8.1056 8.4244 8.4244 8.5806 8.5806 8.9148 8.9148 8.9735 8.9735 9.0121 9.0121 9.5365 9.5365 9.8908 9.8908 11.6090 11.6090 11.8315 11.8315 11.9714 11.9714 11.9892 11.9892 12.0637 12.0637 12.1680 12.1680 12.2129 12.2129 12.2940 12.2940 12.5695 12.5695 12.6393 12.6393 12.6911 12.6911 12.7447 12.7447 13.0974 13.0974 13.2122 13.2122 13.2245 13.2245 13.2901 13.2901 13.5506 13.5506 13.6199 13.6199 13.7193 13.7193 13.7800 13.7800 13.7979 13.7979 13.8439 13.8439 15.0537 15.0537 15.1268 15.1268 15.5047 15.5047 15.5175 15.5175 15.8069 15.8069 15.8570 15.8570 16.0022 16.0022 16.1020 16.1020 19.2514 19.2514 19.4035 19.4035 20.3511 20.3511 21.1194 21.1194 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 0.9997 0.9997 0.7105 0.7105 0.0276 0.0276 0.0075 0.0075 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 12490 PWs) bands (ev): -77.8313 -77.8313 -77.8310 -77.8310 -65.5261 -65.5261 -65.5184 -65.5184 -65.5123 -65.5123 -65.5123 -65.5123 -43.5277 -43.5277 -43.5274 -43.5274 -41.7966 -41.7966 -41.7961 -41.7961 -41.7961 -41.7961 -41.7956 -41.7956 -36.1606 -36.1606 -36.1555 -36.1555 -36.1370 -36.1370 -36.1112 -36.1112 -32.3809 -32.3809 -32.3205 -32.3205 -32.3039 -32.3039 -32.2512 -32.2512 -32.2090 -32.2090 -32.1817 -32.1817 -32.1724 -32.1724 -32.1514 -32.1514 -6.5870 -6.5870 -6.1617 -6.1617 -5.9756 -5.9756 -5.9151 -5.9151 -5.8726 -5.8726 -5.6923 -5.6923 -5.6652 -5.6652 -5.5955 -5.5955 5.5774 5.5774 6.1365 6.1365 6.2670 6.2670 6.3732 6.3732 6.4543 6.4543 6.4906 6.4906 6.6185 6.6185 6.6828 6.6828 6.9564 6.9564 7.0103 7.0103 7.1604 7.1604 7.1873 7.1873 7.3117 7.3117 7.8341 7.8341 7.8562 7.8562 8.3223 8.3223 8.3809 8.3809 8.4375 8.4375 8.6125 8.6125 8.8654 8.8654 8.9878 8.9878 9.4306 9.4306 9.4592 9.4592 9.8140 9.8140 11.5200 11.5200 11.6706 11.6706 11.8707 11.8707 11.9808 11.9808 12.0034 12.0034 12.1968 12.1968 12.2998 12.2998 12.4182 12.4182 12.5593 12.5593 12.6092 12.6092 12.7139 12.7139 12.8268 12.8268 13.0081 13.0081 13.0878 13.0878 13.2763 13.2763 13.3282 13.3282 13.5126 13.5126 13.5658 13.5658 13.6641 13.6641 13.7606 13.7606 13.8384 13.8384 13.8508 13.8508 15.3358 15.3358 15.5674 15.5674 15.5992 15.5992 15.6531 15.6531 15.7595 15.7595 15.8347 15.8347 15.9380 15.9380 16.1417 16.1417 18.4422 18.4422 19.0898 19.0898 20.4699 20.4699 21.0727 21.0727 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 0.9930 0.9930 0.1058 0.1058 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2449 ( 12503 PWs) bands (ev): -77.8314 -77.8314 -77.8311 -77.8311 -65.5276 -65.5276 -65.5169 -65.5169 -65.5123 -65.5123 -65.5123 -65.5123 -43.5278 -43.5278 -43.5274 -43.5274 -41.7966 -41.7966 -41.7964 -41.7964 -41.7959 -41.7959 -41.7956 -41.7956 -36.1609 -36.1609 -36.1557 -36.1557 -36.1419 -36.1419 -36.1060 -36.1060 -32.3838 -32.3838 -32.3377 -32.3377 -32.2861 -32.2861 -32.2585 -32.2585 -32.2026 -32.2026 -32.1850 -32.1850 -32.1644 -32.1644 -32.1520 -32.1520 -6.6975 -6.6975 -6.1134 -6.1134 -5.9531 -5.9531 -5.9325 -5.9325 -5.8918 -5.8918 -5.6434 -5.6434 -5.6257 -5.6257 -5.5898 -5.5898 5.2941 5.2941 6.1362 6.1362 6.2086 6.2086 6.3120 6.3120 6.3960 6.3960 6.4270 6.4270 6.5814 6.5814 6.7626 6.7626 6.9408 6.9408 7.0495 7.0495 7.0642 7.0642 7.2135 7.2135 7.6173 7.6173 7.8228 7.8228 8.1157 8.1157 8.3304 8.3304 8.3808 8.3808 8.5264 8.5264 8.6637 8.6637 8.6781 8.6781 9.3571 9.3571 9.4175 9.4175 9.4694 9.4694 9.8265 9.8265 11.3532 11.3532 11.5736 11.5736 11.8377 11.8377 11.9112 11.9112 11.9799 11.9799 12.2119 12.2119 12.3689 12.3689 12.4804 12.4804 12.5792 12.5792 12.6364 12.6364 12.7492 12.7492 12.8520 12.8520 13.0195 13.0195 13.0877 13.0877 13.2063 13.2063 13.2483 13.2483 13.3784 13.3784 13.4382 13.4382 13.6711 13.6711 13.7613 13.7613 13.8813 13.8813 13.9025 13.9025 15.1748 15.1748 15.6106 15.6106 15.7258 15.7258 15.7690 15.7690 15.8560 15.8560 15.8833 15.8833 16.0319 16.0319 16.2012 16.2012 17.8406 17.8406 19.6693 19.6693 20.6965 20.6965 20.9548 20.9548 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 0.9884 0.9884 0.1010 0.1010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 12508 PWs) bands (ev): -77.8314 -77.8314 -77.8312 -77.8312 -65.5287 -65.5287 -65.5157 -65.5157 -65.5123 -65.5123 -65.5123 -65.5123 -43.5279 -43.5279 -43.5274 -43.5274 -41.7966 -41.7966 -41.7964 -41.7964 -41.7959 -41.7959 -41.7956 -41.7956 -36.1617 -36.1617 -36.1553 -36.1553 -36.1458 -36.1458 -36.1022 -36.1022 -32.3898 -32.3898 -32.3393 -32.3393 -32.2859 -32.2859 -32.2598 -32.2598 -32.1998 -32.1998 -32.1815 -32.1815 -32.1629 -32.1629 -32.1503 -32.1503 -6.7736 -6.7736 -6.0830 -6.0830 -5.9838 -5.9838 -5.9597 -5.9597 -5.8780 -5.8780 -5.6037 -5.6037 -5.5960 -5.5960 -5.5525 -5.5525 5.1436 5.1436 6.1439 6.1439 6.1800 6.1800 6.2177 6.2177 6.2906 6.2906 6.3539 6.3539 6.6910 6.6910 6.7734 6.7734 6.9960 6.9960 7.0274 7.0274 7.0675 7.0675 7.1263 7.1263 7.4636 7.4636 8.1274 8.1274 8.1956 8.1956 8.2640 8.2640 8.4643 8.4643 8.5480 8.5480 8.6114 8.6114 9.2456 9.2456 9.2634 9.2634 9.4545 9.4545 9.4999 9.4999 9.7492 9.7492 11.3051 11.3051 11.3589 11.3589 11.8706 11.8706 11.8837 11.8837 11.9182 11.9182 12.2161 12.2161 12.4220 12.4220 12.5004 12.5004 12.5662 12.5662 12.7126 12.7126 12.7977 12.7977 12.8276 12.8276 12.9830 12.9830 13.0638 13.0638 13.1649 13.1649 13.2293 13.2293 13.3663 13.3663 13.4860 13.4860 13.5164 13.5164 13.7549 13.7549 13.8812 13.8812 13.9008 13.9008 15.5294 15.5294 15.6131 15.6131 15.8168 15.8168 15.8445 15.8445 15.8745 15.8745 16.0043 16.0043 16.0308 16.0308 16.1971 16.1971 17.3661 17.3661 19.8223 19.8223 20.3455 20.3455 21.1018 21.1018 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 0.1525 0.1525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.7348 ( 12478 PWs) bands (ev): -77.8311 -77.8311 -77.8310 -77.8310 -65.5247 -65.5247 -65.5198 -65.5198 -65.5123 -65.5123 -65.5123 -65.5123 -43.5277 -43.5277 -43.5274 -43.5274 -41.7965 -41.7965 -41.7962 -41.7962 -41.7960 -41.7960 -41.7956 -41.7956 -36.1597 -36.1597 -36.1561 -36.1561 -36.1325 -36.1325 -36.1156 -36.1156 -32.3740 -32.3740 -32.3294 -32.3294 -32.2961 -32.2961 -32.2521 -32.2521 -32.2093 -32.2093 -32.1835 -32.1835 -32.1734 -32.1734 -32.1534 -32.1534 -6.5119 -6.5119 -6.2259 -6.2259 -5.9294 -5.9294 -5.9051 -5.9051 -5.8413 -5.8413 -5.7171 -5.7171 -5.6961 -5.6961 -5.6481 -5.6481 5.6822 5.6822 6.1245 6.1245 6.1472 6.1472 6.2653 6.2653 6.5237 6.5237 6.6155 6.6155 6.6918 6.6918 6.7903 6.7903 6.8217 6.8217 7.1593 7.1593 7.1930 7.1930 7.2678 7.2678 7.3220 7.3220 7.7065 7.7065 7.9354 7.9354 8.1437 8.1437 8.3083 8.3083 8.4434 8.4434 8.6728 8.6728 8.7350 8.7350 9.0044 9.0044 9.3969 9.3969 9.5015 9.5015 9.5524 9.5524 11.7083 11.7083 11.7848 11.7848 11.8603 11.8603 11.9949 11.9949 12.0185 12.0185 12.2082 12.2082 12.2544 12.2544 12.3670 12.3670 12.5267 12.5267 12.6181 12.6181 12.6695 12.6695 12.7766 12.7766 13.0873 13.0873 13.1307 13.1307 13.2467 13.2467 13.3301 13.3301 13.5324 13.5324 13.5783 13.5783 13.7275 13.7275 13.7441 13.7441 13.8265 13.8265 13.8938 13.8938 15.1293 15.1293 15.4187 15.4187 15.5325 15.5325 15.5490 15.5490 15.7540 15.7540 15.8076 15.8076 15.9767 15.9767 16.0808 16.0808 18.7720 18.7720 19.6210 19.6210 20.3314 20.3314 20.8420 20.8420 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 0.5734 0.5734 0.2846 0.2846 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 12490 PWs) bands (ev): -77.8313 -77.8313 -77.8310 -77.8310 -65.5261 -65.5261 -65.5184 -65.5184 -65.5123 -65.5123 -65.5123 -65.5123 -43.5277 -43.5277 -43.5274 -43.5274 -41.7966 -41.7966 -41.7961 -41.7961 -41.7961 -41.7961 -41.7956 -41.7956 -36.1606 -36.1606 -36.1555 -36.1555 -36.1370 -36.1370 -36.1112 -36.1112 -32.3809 -32.3809 -32.3205 -32.3205 -32.3039 -32.3039 -32.2512 -32.2512 -32.2090 -32.2090 -32.1817 -32.1817 -32.1724 -32.1724 -32.1514 -32.1514 -6.5870 -6.5870 -6.1617 -6.1617 -5.9756 -5.9756 -5.9151 -5.9151 -5.8726 -5.8726 -5.6923 -5.6923 -5.6652 -5.6652 -5.5955 -5.5955 5.5774 5.5774 6.1365 6.1365 6.2670 6.2670 6.3732 6.3732 6.4543 6.4543 6.4906 6.4906 6.6185 6.6185 6.6828 6.6828 6.9564 6.9564 7.0103 7.0103 7.1604 7.1604 7.1873 7.1873 7.3116 7.3116 7.8341 7.8341 7.8562 7.8562 8.3223 8.3223 8.3809 8.3809 8.4375 8.4375 8.6125 8.6125 8.8654 8.8654 8.9878 8.9878 9.4306 9.4306 9.4592 9.4592 9.8140 9.8140 11.5200 11.5200 11.6706 11.6706 11.8707 11.8707 11.9808 11.9808 12.0034 12.0034 12.1968 12.1968 12.2998 12.2998 12.4182 12.4182 12.5593 12.5593 12.6092 12.6092 12.7139 12.7139 12.8268 12.8268 13.0081 13.0081 13.0878 13.0878 13.2763 13.2763 13.3282 13.3282 13.5126 13.5126 13.5658 13.5658 13.6641 13.6641 13.7606 13.7606 13.8384 13.8384 13.8508 13.8508 15.3358 15.3358 15.5674 15.5674 15.5992 15.5992 15.6531 15.6531 15.7595 15.7595 15.8347 15.8347 15.9380 15.9380 16.1417 16.1417 18.4422 18.4422 19.0898 19.0898 20.4699 20.4699 21.0727 21.0727 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 0.9930 0.9930 0.1058 0.1058 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 12478 PWs) bands (ev): -77.8311 -77.8311 -77.8310 -77.8310 -65.5247 -65.5247 -65.5197 -65.5197 -65.5123 -65.5123 -65.5123 -65.5123 -43.5277 -43.5277 -43.5274 -43.5274 -41.7965 -41.7965 -41.7962 -41.7962 -41.7960 -41.7960 -41.7956 -41.7956 -36.1597 -36.1597 -36.1561 -36.1561 -36.1325 -36.1325 -36.1156 -36.1156 -32.3740 -32.3740 -32.3294 -32.3294 -32.2961 -32.2961 -32.2521 -32.2521 -32.2093 -32.2093 -32.1835 -32.1835 -32.1734 -32.1734 -32.1534 -32.1534 -6.5119 -6.5119 -6.2259 -6.2259 -5.9294 -5.9294 -5.9051 -5.9051 -5.8413 -5.8413 -5.7171 -5.7171 -5.6961 -5.6961 -5.6481 -5.6481 5.6822 5.6822 6.1245 6.1245 6.1472 6.1472 6.2653 6.2653 6.5237 6.5237 6.6155 6.6155 6.6918 6.6918 6.7903 6.7903 6.8217 6.8217 7.1593 7.1593 7.1930 7.1930 7.2678 7.2678 7.3220 7.3220 7.7065 7.7065 7.9354 7.9354 8.1437 8.1437 8.3083 8.3083 8.4434 8.4434 8.6728 8.6728 8.7350 8.7350 9.0044 9.0044 9.3969 9.3969 9.5015 9.5015 9.5524 9.5524 11.7083 11.7083 11.7848 11.7848 11.8603 11.8603 11.9949 11.9949 12.0185 12.0185 12.2082 12.2082 12.2544 12.2544 12.3670 12.3670 12.5267 12.5267 12.6181 12.6181 12.6695 12.6695 12.7766 12.7766 13.0873 13.0873 13.1307 13.1307 13.2467 13.2467 13.3301 13.3301 13.5324 13.5324 13.5783 13.5783 13.7275 13.7275 13.7441 13.7441 13.8265 13.8265 13.8938 13.8938 15.1293 15.1293 15.4187 15.4187 15.5325 15.5325 15.5490 15.5490 15.7540 15.7540 15.8076 15.8076 15.9767 15.9767 16.0808 16.0808 18.7720 18.7720 19.6210 19.6210 20.3314 20.3314 20.8420 20.8420 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 0.5734 0.5734 0.2846 0.2846 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 12512 PWs) bands (ev): -77.8314 -77.8314 -77.8313 -77.8313 -65.5232 -65.5232 -65.5213 -65.5213 -65.5123 -65.5123 -65.5123 -65.5123 -43.5277 -43.5277 -43.5276 -43.5276 -41.7966 -41.7966 -41.7963 -41.7963 -41.7960 -41.7960 -41.7957 -41.7957 -36.1592 -36.1592 -36.1567 -36.1567 -36.1274 -36.1274 -36.1207 -36.1207 -32.3686 -32.3686 -32.3361 -32.3361 -32.2896 -32.2896 -32.2542 -32.2542 -32.2089 -32.2089 -32.1895 -32.1895 -32.1700 -32.1700 -32.1550 -32.1550 -6.4202 -6.4202 -6.3192 -6.3192 -5.9043 -5.9043 -5.8650 -5.8650 -5.7866 -5.7866 -5.7808 -5.7808 -5.7077 -5.7077 -5.6972 -5.6972 5.8384 5.8384 5.8877 5.8877 6.1212 6.1212 6.3417 6.3417 6.5078 6.5078 6.6503 6.6503 6.7019 6.7019 6.7371 6.7371 7.1621 7.1621 7.2015 7.2015 7.2181 7.2181 7.3433 7.3433 7.3928 7.3928 7.6180 7.6180 7.7530 7.7530 8.0817 8.0817 8.1056 8.1056 8.4244 8.4244 8.5806 8.5806 8.9148 8.9148 8.9735 8.9735 9.0121 9.0121 9.5365 9.5365 9.8908 9.8908 11.6090 11.6090 11.8315 11.8315 11.9714 11.9714 11.9892 11.9892 12.0637 12.0637 12.1680 12.1680 12.2129 12.2129 12.2940 12.2940 12.5695 12.5695 12.6393 12.6393 12.6911 12.6911 12.7447 12.7447 13.0974 13.0974 13.2122 13.2122 13.2245 13.2245 13.2901 13.2901 13.5506 13.5506 13.6199 13.6199 13.7193 13.7193 13.7800 13.7800 13.7979 13.7979 13.8439 13.8439 15.0537 15.0537 15.1268 15.1268 15.5047 15.5047 15.5175 15.5175 15.8069 15.8069 15.8570 15.8570 16.0022 16.0022 16.1020 16.1020 19.2514 19.2514 19.4035 19.4035 20.3511 20.3511 21.1194 21.1194 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 0.9997 0.9997 0.7104 0.7104 0.0276 0.0276 0.0075 0.0075 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.7315 ev ! total energy = -1726.63841813 Ry Harris-Foulkes estimate = -1726.63841813 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -773.07422605 Ry hartree contribution = 471.44555954 Ry xc contribution = -236.11070117 Ry ewald contribution = -1188.89801844 Ry smearing contrib. (-TS) = -0.00103202 Ry convergence has been achieved in 29 iterations Writing output data file CoxRhO2x2.save init_run : 5.74s CPU 6.14s WALL ( 1 calls) electrons : 490.12s CPU 495.13s WALL ( 1 calls) Called by init_run: wfcinit : 5.34s CPU 5.53s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 419.60s CPU 423.97s WALL ( 29 calls) sum_band : 67.15s CPU 67.55s WALL ( 29 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 30 calls) v_h : 0.01s CPU 0.01s WALL ( 30 calls) v_xc : 0.19s CPU 0.19s WALL ( 30 calls) newd : 2.85s CPU 2.86s WALL ( 30 calls) mix_rho : 0.26s CPU 0.26s WALL ( 29 calls) Called by c_bands: init_us_2 : 1.26s CPU 1.24s WALL ( 1121 calls) cegterg : 403.54s CPU 406.48s WALL ( 551 calls) Called by sum_band: sum_band:bec : 3.71s CPU 3.68s WALL ( 551 calls) addusdens : 1.49s CPU 1.51s WALL ( 29 calls) Called by *egterg: h_psi : 258.62s CPU 260.83s WALL ( 1639 calls) s_psi : 22.93s CPU 23.02s WALL ( 1639 calls) g_psi : 0.50s CPU 0.56s WALL ( 1069 calls) cdiaghg : 63.13s CPU 63.94s WALL ( 1620 calls) cegterg:over : 19.62s CPU 19.58s WALL ( 1069 calls) cegterg:upda : 15.04s CPU 15.00s WALL ( 1069 calls) cegterg:last : 8.06s CPU 8.10s WALL ( 551 calls) cdiaghg:chol : 4.13s CPU 4.14s WALL ( 1620 calls) cdiaghg:inve : 3.03s CPU 3.13s WALL ( 1620 calls) cdiaghg:para : 5.58s CPU 5.59s WALL ( 3240 calls) Called by h_psi: h_psi:vloc : 211.50s CPU 213.44s WALL ( 1639 calls) h_psi:vnl : 45.35s CPU 45.58s WALL ( 1639 calls) add_vuspsi : 23.24s CPU 23.25s WALL ( 1639 calls) General routines calbec : 31.85s CPU 32.14s WALL ( 2190 calls) fft : 0.41s CPU 0.39s WALL ( 914 calls) ffts : 0.10s CPU 0.09s WALL ( 236 calls) fftw : 244.15s CPU 246.24s WALL ( 1089256 calls) interpolate : 0.20s CPU 0.21s WALL ( 236 calls) Parallel routines fft_scatter : 74.13s CPU 74.90s WALL ( 1090406 calls) PWSCF : 8m23.28s CPU 8m31.50s WALL This run was terminated on: 17:26:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=