Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:28:36 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 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 70 70 20 2011 2011 316 Max 71 71 21 2016 2016 320 Sum 5095 5095 1487 144973 144973 22885 bravais-lattice index = 14 lattice parameter (alat) = 15.3146 a.u. unit-cell volume = 1501.3481 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.314604 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.760317 celldm(5)= -0.760317 celldm(6)= 0.520635 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.520635 0.853780 0.000000 ) a(3) = ( -0.760317 -0.426890 0.489574 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.609800 1.021296 ) b(2) = ( 0.000000 1.171262 1.021296 ) b(3) = ( 0.000000 0.000000 2.042592 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 S 6.00 32.06500 S( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.7603173 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4268898 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2603173 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4268898 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 82 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2917989), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.5835978), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.8753966), wk = 0.0114286 k( 5) = ( 0.0000000 0.2342525 0.2042592), wk = 0.0114286 k( 6) = ( 0.0000000 0.2342525 0.4960581), wk = 0.0114286 k( 7) = ( 0.0000000 0.2342525 0.7878570), wk = 0.0114286 k( 8) = ( 0.0000000 0.2342525 1.0796558), wk = 0.0114286 k( 9) = ( 0.0000000 0.2342525 -0.6711374), wk = 0.0114286 k( 10) = ( 0.0000000 0.2342525 -0.3793385), wk = 0.0114286 k( 11) = ( 0.0000000 0.2342525 -0.0875397), wk = 0.0114286 k( 12) = ( 0.0000000 0.4685050 0.4085184), wk = 0.0114286 k( 13) = ( 0.0000000 0.4685050 0.7003173), wk = 0.0114286 k( 14) = ( 0.0000000 0.4685050 0.9921162), wk = 0.0114286 k( 15) = ( 0.0000000 0.4685050 1.2839151), wk = 0.0114286 k( 16) = ( 0.0000000 0.4685050 -0.4668782), wk = 0.0114286 k( 17) = ( 0.0000000 0.4685050 -0.1750793), wk = 0.0114286 k( 18) = ( 0.0000000 0.4685050 0.1167196), wk = 0.0114286 k( 19) = ( 0.2000000 -0.1219600 0.2042592), wk = 0.0114286 k( 20) = ( 0.2000000 -0.1219600 0.4960581), wk = 0.0114286 k( 21) = ( 0.2000000 -0.1219600 0.7878570), wk = 0.0114286 k( 22) = ( 0.2000000 -0.1219600 1.0796558), wk = 0.0114286 k( 23) = ( 0.2000000 -0.1219600 -0.6711374), wk = 0.0114286 k( 24) = ( 0.2000000 -0.1219600 -0.3793385), wk = 0.0114286 k( 25) = ( 0.2000000 -0.1219600 -0.0875397), wk = 0.0114286 k( 26) = ( 0.2000000 0.1122925 0.4085184), wk = 0.0114286 k( 27) = ( 0.2000000 0.1122925 0.7003173), wk = 0.0114286 k( 28) = ( 0.2000000 0.1122925 0.9921162), wk = 0.0114286 k( 29) = ( 0.2000000 0.1122925 1.2839151), wk = 0.0114286 k( 30) = ( 0.2000000 0.1122925 -0.4668782), wk = 0.0114286 k( 31) = ( 0.2000000 0.1122925 -0.1750793), wk = 0.0114286 k( 32) = ( 0.2000000 0.1122925 0.1167196), wk = 0.0114286 k( 33) = ( 0.2000000 0.3465450 0.6127776), wk = 0.0114286 k( 34) = ( 0.2000000 0.3465450 0.9045765), wk = 0.0114286 k( 35) = ( 0.2000000 0.3465450 1.1963754), wk = 0.0114286 k( 36) = ( 0.2000000 0.3465450 1.4881743), wk = 0.0114286 k( 37) = ( 0.2000000 0.3465450 -0.2626190), wk = 0.0114286 k( 38) = ( 0.2000000 0.3465450 0.0291799), wk = 0.0114286 k( 39) = ( 0.2000000 0.3465450 0.3209788), wk = 0.0114286 k( 40) = ( 0.2000000 -0.5904649 -0.2042592), wk = 0.0114286 k( 41) = ( 0.2000000 -0.5904649 0.0875397), wk = 0.0114286 k( 42) = ( 0.2000000 -0.5904649 0.3793385), wk = 0.0114286 k( 43) = ( 0.2000000 -0.5904649 0.6711374), wk = 0.0114286 k( 44) = ( 0.2000000 -0.5904649 -1.0796558), wk = 0.0114286 k( 45) = ( 0.2000000 -0.5904649 -0.7878570), wk = 0.0114286 k( 46) = ( 0.2000000 -0.5904649 -0.4960581), wk = 0.0114286 k( 47) = ( 0.2000000 -0.3562124 0.0000000), wk = 0.0114286 k( 48) = ( 0.2000000 -0.3562124 0.2917989), wk = 0.0228571 k( 49) = ( 0.2000000 -0.3562124 0.5835978), wk = 0.0228571 k( 50) = ( 0.2000000 -0.3562124 0.8753966), wk = 0.0228571 k( 51) = ( 0.4000000 -0.2439199 0.4085184), wk = 0.0114286 k( 52) = ( 0.4000000 -0.2439199 0.7003173), wk = 0.0114286 k( 53) = ( 0.4000000 -0.2439199 0.9921162), wk = 0.0114286 k( 54) = ( 0.4000000 -0.2439199 1.2839151), wk = 0.0114286 k( 55) = ( 0.4000000 -0.2439199 -0.4668782), wk = 0.0114286 k( 56) = ( 0.4000000 -0.2439199 -0.1750793), wk = 0.0114286 k( 57) = ( 0.4000000 -0.2439199 0.1167196), wk = 0.0114286 k( 58) = ( 0.4000000 -0.0096674 0.6127776), wk = 0.0114286 k( 59) = ( 0.4000000 -0.0096674 0.9045765), wk = 0.0114286 k( 60) = ( 0.4000000 -0.0096674 1.1963754), wk = 0.0114286 k( 61) = ( 0.4000000 -0.0096674 1.4881743), wk = 0.0114286 k( 62) = ( 0.4000000 -0.0096674 -0.2626190), wk = 0.0114286 k( 63) = ( 0.4000000 -0.0096674 0.0291799), wk = 0.0114286 k( 64) = ( 0.4000000 -0.0096674 0.3209788), wk = 0.0114286 k( 65) = ( 0.4000000 0.2245851 0.8170369), wk = 0.0114286 k( 66) = ( 0.4000000 0.2245851 1.1088357), wk = 0.0114286 k( 67) = ( 0.4000000 0.2245851 1.4006346), wk = 0.0114286 k( 68) = ( 0.4000000 0.2245851 1.6924335), wk = 0.0114286 k( 69) = ( 0.4000000 0.2245851 -0.0583598), wk = 0.0114286 k( 70) = ( 0.4000000 0.2245851 0.2334391), wk = 0.0114286 k( 71) = ( 0.4000000 0.2245851 0.5252380), wk = 0.0114286 k( 72) = ( 0.4000000 -0.7124249 0.0000000), wk = 0.0114286 k( 73) = ( 0.4000000 -0.7124249 0.2917989), wk = 0.0228571 k( 74) = ( 0.4000000 -0.7124249 0.5835978), wk = 0.0228571 k( 75) = ( 0.4000000 -0.7124249 0.8753966), wk = 0.0228571 k( 76) = ( 0.4000000 -0.4781724 0.2042592), wk = 0.0114286 k( 77) = ( 0.4000000 -0.4781724 0.4960581), wk = 0.0114286 k( 78) = ( 0.4000000 -0.4781724 0.7878570), wk = 0.0114286 k( 79) = ( 0.4000000 -0.4781724 1.0796558), wk = 0.0114286 k( 80) = ( 0.4000000 -0.4781724 -0.6711374), wk = 0.0114286 k( 81) = ( 0.4000000 -0.4781724 -0.3793385), wk = 0.0114286 k( 82) = ( 0.4000000 -0.4781724 -0.0875397), wk = 0.0114286 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0114286 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0114286 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0114286 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0114286 k( 9) = ( 0.0000000 0.2000000 -0.4285714), wk = 0.0114286 k( 10) = ( 0.0000000 0.2000000 -0.2857143), wk = 0.0114286 k( 11) = ( 0.0000000 0.2000000 -0.1428571), wk = 0.0114286 k( 12) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0114286 k( 13) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0114286 k( 14) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0114286 k( 15) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0114286 k( 16) = ( 0.0000000 0.4000000 -0.4285714), wk = 0.0114286 k( 17) = ( 0.0000000 0.4000000 -0.2857143), wk = 0.0114286 k( 18) = ( 0.0000000 0.4000000 -0.1428571), wk = 0.0114286 k( 19) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0114286 k( 20) = ( 0.2000000 0.0000000 0.1428571), wk = 0.0114286 k( 21) = ( 0.2000000 0.0000000 0.2857143), wk = 0.0114286 k( 22) = ( 0.2000000 0.0000000 0.4285714), wk = 0.0114286 k( 23) = ( 0.2000000 0.0000000 -0.4285714), wk = 0.0114286 k( 24) = ( 0.2000000 0.0000000 -0.2857143), wk = 0.0114286 k( 25) = ( 0.2000000 0.0000000 -0.1428571), wk = 0.0114286 k( 26) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0114286 k( 27) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0114286 k( 28) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0114286 k( 29) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0114286 k( 30) = ( 0.2000000 0.2000000 -0.4285714), wk = 0.0114286 k( 31) = ( 0.2000000 0.2000000 -0.2857143), wk = 0.0114286 k( 32) = ( 0.2000000 0.2000000 -0.1428571), wk = 0.0114286 k( 33) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0114286 k( 34) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0114286 k( 35) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0114286 k( 36) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0114286 k( 37) = ( 0.2000000 0.4000000 -0.4285714), wk = 0.0114286 k( 38) = ( 0.2000000 0.4000000 -0.2857143), wk = 0.0114286 k( 39) = ( 0.2000000 0.4000000 -0.1428571), wk = 0.0114286 k( 40) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0114286 k( 41) = ( 0.2000000 -0.4000000 0.1428571), wk = 0.0114286 k( 42) = ( 0.2000000 -0.4000000 0.2857143), wk = 0.0114286 k( 43) = ( 0.2000000 -0.4000000 0.4285714), wk = 0.0114286 k( 44) = ( 0.2000000 -0.4000000 -0.4285714), wk = 0.0114286 k( 45) = ( 0.2000000 -0.4000000 -0.2857143), wk = 0.0114286 k( 46) = ( 0.2000000 -0.4000000 -0.1428571), wk = 0.0114286 k( 47) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0114286 k( 48) = ( 0.2000000 -0.2000000 0.1428571), wk = 0.0228571 k( 49) = ( 0.2000000 -0.2000000 0.2857143), wk = 0.0228571 k( 50) = ( 0.2000000 -0.2000000 0.4285714), wk = 0.0228571 k( 51) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0114286 k( 52) = ( 0.4000000 0.0000000 0.1428571), wk = 0.0114286 k( 53) = ( 0.4000000 0.0000000 0.2857143), wk = 0.0114286 k( 54) = ( 0.4000000 0.0000000 0.4285714), wk = 0.0114286 k( 55) = ( 0.4000000 0.0000000 -0.4285714), wk = 0.0114286 k( 56) = ( 0.4000000 0.0000000 -0.2857143), wk = 0.0114286 k( 57) = ( 0.4000000 0.0000000 -0.1428571), wk = 0.0114286 k( 58) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0114286 k( 59) = ( 0.4000000 0.2000000 0.1428571), wk = 0.0114286 k( 60) = ( 0.4000000 0.2000000 0.2857143), wk = 0.0114286 k( 61) = ( 0.4000000 0.2000000 0.4285714), wk = 0.0114286 k( 62) = ( 0.4000000 0.2000000 -0.4285714), wk = 0.0114286 k( 63) = ( 0.4000000 0.2000000 -0.2857143), wk = 0.0114286 k( 64) = ( 0.4000000 0.2000000 -0.1428571), wk = 0.0114286 k( 65) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0114286 k( 66) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0114286 k( 67) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0114286 k( 68) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0114286 k( 69) = ( 0.4000000 0.4000000 -0.4285714), wk = 0.0114286 k( 70) = ( 0.4000000 0.4000000 -0.2857143), wk = 0.0114286 k( 71) = ( 0.4000000 0.4000000 -0.1428571), wk = 0.0114286 k( 72) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0114286 k( 73) = ( 0.4000000 -0.4000000 0.1428571), wk = 0.0228571 k( 74) = ( 0.4000000 -0.4000000 0.2857143), wk = 0.0228571 k( 75) = ( 0.4000000 -0.4000000 0.4285714), wk = 0.0228571 k( 76) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0114286 k( 77) = ( 0.4000000 -0.2000000 0.1428571), wk = 0.0114286 k( 78) = ( 0.4000000 -0.2000000 0.2857143), wk = 0.0114286 k( 79) = ( 0.4000000 -0.2000000 0.4285714), wk = 0.0114286 k( 80) = ( 0.4000000 -0.2000000 -0.4285714), wk = 0.0114286 k( 81) = ( 0.4000000 -0.2000000 -0.2857143), wk = 0.0114286 k( 82) = ( 0.4000000 -0.2000000 -0.1428571), wk = 0.0114286 Dense grid: 144973 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 512, 38) NL pseudopotentials 0.75 Mb ( 256, 192) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2012) G-vector shells 0.01 Mb ( 937) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 512, 152) Each subspace H/S matrix 0.01 Mb ( 25, 25) Each matrix 0.22 Mb ( 192, 2, 38) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 29.92356, renormalised to 30.00000 Starting wfc are 36 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 10.5 secs per-process dynamical memory: 95.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.88E-04, avg # of iterations = 1.4 total cpu time spent up to now is 65.0 secs total energy = -120.67823762 Ry Harris-Foulkes estimate = -120.90063235 Ry estimated scf accuracy < 0.30963527 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.5 total cpu time spent up to now is 99.6 secs total energy = -120.74837147 Ry Harris-Foulkes estimate = -120.80626879 Ry estimated scf accuracy < 0.10809385 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 2.6 total cpu time spent up to now is 128.7 secs total energy = -120.77555430 Ry Harris-Foulkes estimate = -120.77654882 Ry estimated scf accuracy < 0.00335571 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 10.1 total cpu time spent up to now is 171.7 secs total energy = -120.77644061 Ry Harris-Foulkes estimate = -120.77647317 Ry estimated scf accuracy < 0.00044072 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.47E-06, avg # of iterations = 4.8 total cpu time spent up to now is 200.4 secs total energy = -120.77652702 Ry Harris-Foulkes estimate = -120.77652402 Ry estimated scf accuracy < 0.00005753 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 2.6 total cpu time spent up to now is 228.2 secs total energy = -120.77653809 Ry Harris-Foulkes estimate = -120.77653911 Ry estimated scf accuracy < 0.00000205 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-09, avg # of iterations = 4.1 total cpu time spent up to now is 267.2 secs total energy = -120.77654003 Ry Harris-Foulkes estimate = -120.77654006 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-10, avg # of iterations = 2.5 total cpu time spent up to now is 294.9 secs total energy = -120.77654006 Ry Harris-Foulkes estimate = -120.77654007 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.8 total cpu time spent up to now is 325.1 secs total energy = -120.77654007 Ry Harris-Foulkes estimate = -120.77654007 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 1.7 total cpu time spent up to now is 349.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18091 PWs) bands (ev): -18.7533 -18.7533 -18.6908 -18.6908 -8.8253 -8.8253 -8.7029 -8.7029 -7.5602 -7.5602 -7.3581 -7.3581 -6.2147 -6.2147 -5.9671 -5.9671 -5.8761 -5.8761 -5.8505 -5.8505 0.6265 0.6265 1.0773 1.0773 1.1405 1.1405 1.2076 1.2076 1.2900 1.2900 1.4219 1.4219 4.1267 4.1267 5.5006 5.5006 5.7378 5.7378 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 0.9938 0.9938 0.2721 0.2721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2918 ( 18147 PWs) bands (ev): -18.7494 -18.7494 -18.6932 -18.6932 -8.8326 -8.8326 -8.7157 -8.7157 -7.5481 -7.5481 -7.3627 -7.3627 -6.2002 -6.2002 -5.9819 -5.9819 -5.8730 -5.8730 -5.8439 -5.8439 0.6172 0.6172 0.9560 0.9560 1.0332 1.0332 1.0566 1.0566 1.2603 1.2603 1.4452 1.4452 4.5403 4.5403 5.7464 5.7464 6.0186 6.0187 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 0.7682 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5836 ( 18125 PWs) bands (ev): -18.7390 -18.7390 -18.7002 -18.7002 -8.8247 -8.8247 -8.7313 -8.7313 -7.5287 -7.5287 -7.3958 -7.3958 -6.1707 -6.1707 -6.0338 -6.0338 -5.8853 -5.8853 -5.8531 -5.8531 0.6386 0.6386 0.8786 0.8786 0.8990 0.8990 0.9385 0.9385 1.2696 1.2696 1.4338 1.4338 5.2490 5.2490 5.6756 5.6756 6.2253 6.2254 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 0.6254 0.6254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8754 ( 18170 PWs) bands (ev): -18.7252 -18.7252 -18.7114 -18.7114 -8.7814 -8.7814 -8.7435 -8.7435 -7.5072 -7.5072 -7.4581 -7.4581 -6.1420 -6.1420 -6.0997 -6.0997 -5.9080 -5.9080 -5.8932 -5.8932 0.7315 0.7315 0.8415 0.8415 1.0238 1.0238 1.0247 1.0247 1.2989 1.2989 1.3637 1.3637 5.3683 5.3683 5.3771 5.3771 6.4628 6.4629 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 0.1627 0.1627 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2343 0.2043 ( 18136 PWs) bands (ev): -18.7482 -18.7482 -18.6945 -18.6945 -8.8323 -8.8323 -8.7207 -8.7207 -7.5414 -7.5414 -7.3641 -7.3641 -6.1929 -6.1929 -5.9766 -5.9766 -5.8744 -5.8744 -5.8478 -5.8478 0.6167 0.6167 0.9306 0.9306 1.0279 1.0279 1.1161 1.1161 1.2165 1.2165 1.4128 1.4128 4.6116 4.6116 5.7300 5.7300 6.0327 6.0327 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 0.9881 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2343 0.4961 ( 18123 PWs) bands (ev): -18.7405 -18.7405 -18.6997 -18.6997 -8.8352 -8.8352 -8.7385 -8.7385 -7.5217 -7.5217 -7.3809 -7.3809 -6.1676 -6.1676 -6.0036 -6.0036 -5.8868 -5.8868 -5.8409 -5.8409 0.5873 0.5873 0.7982 0.7982 0.9132 0.9132 1.0008 1.0008 1.2057 1.2057 1.4018 1.4018 5.2061 5.2061 5.8177 5.8177 6.3098 6.3098 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 0.9946 0.9946 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2343 0.7879 ( 18151 PWs) bands (ev): -18.7291 -18.7291 -18.7087 -18.7087 -8.8032 -8.8032 -8.7471 -8.7471 -7.5052 -7.5052 -7.4314 -7.4314 -6.1478 -6.1478 -6.0525 -6.0525 -5.9231 -5.9231 -5.8612 -5.8612 0.6608 0.6608 0.8053 0.8053 0.9719 0.9719 1.0341 1.0341 1.2360 1.2360 1.3427 1.3427 5.4606 5.4606 5.5908 5.5908 6.1879 6.1879 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 0.9519 0.9519 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2343 1.0797 ( 18164 PWs) bands (ev): -18.7224 -18.7224 -18.7147 -18.7147 -8.7781 -8.7781 -8.7565 -8.7565 -7.4911 -7.4911 -7.4627 -7.4627 -6.1436 -6.1436 -6.0705 -6.0705 -5.9380 -5.9380 -5.8717 -5.8717 0.7306 0.7306 0.7739 0.7739 1.0388 1.0388 1.0931 1.0931 1.2645 1.2645 1.3021 1.3021 5.3686 5.3686 5.5305 5.5305 6.2559 6.2564 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 0.7084 0.7084 0.1329 0.1329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2343-0.6711 ( 18138 PWs) bands (ev): -18.7339 -18.7339 -18.7047 -18.7047 -8.8199 -8.8199 -8.7438 -8.7438 -7.5120 -7.5120 -7.4084 -7.4084 -6.1539 -6.1539 -6.0333 -6.0333 -5.9074 -5.9074 -5.8511 -5.8511 0.6185 0.6185 0.8029 0.8029 0.9254 0.9254 0.9971 0.9971 1.2208 1.2208 1.3711 1.3711 5.4516 5.4516 5.6726 5.6726 6.2061 6.2061 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 0.9838 0.9838 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2343-0.3793 ( 18133 PWs) bands (ev): -18.7442 -18.7442 -18.6971 -18.6971 -8.8372 -8.8372 -8.7323 -8.7323 -7.5295 -7.5295 -7.3701 -7.3701 -6.1783 -6.1783 -5.9885 -5.9885 -5.8786 -5.8786 -5.8412 -5.8412 0.5921 0.5921 0.8329 0.8329 0.9498 0.9498 1.0355 1.0355 1.2010 1.2010 1.4111 1.4111 4.9657 4.9657 5.8397 5.8397 6.3137 6.3139 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 0.9961 0.9961 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2343-0.0875 ( 18128 PWs) bands (ev): -18.7496 -18.7496 -18.6937 -18.6937 -8.8285 -8.8285 -8.7150 -8.7150 -7.5468 -7.5468 -7.3638 -7.3638 -6.1989 -6.1989 -5.9740 -5.9740 -5.8758 -5.8758 -5.8503 -5.8503 0.6297 0.6297 0.9888 0.9888 1.0486 1.0486 1.1531 1.1531 1.2526 1.2526 1.4118 1.4118 4.4557 4.4557 5.6419 5.6420 5.9093 5.9099 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 0.9999 0.9999 0.8541 0.8541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4685 0.4085 ( 18140 PWs) bands (ev): -18.7378 -18.7378 -18.7026 -18.7026 -8.8409 -8.8409 -8.7527 -8.7527 -7.5043 -7.5043 -7.3790 -7.3790 -6.1504 -6.1504 -5.9801 -5.9801 -5.9033 -5.9033 -5.8320 -5.8320 0.5772 0.5772 0.6739 0.6739 0.9057 0.9057 1.0393 1.0393 1.1427 1.1427 1.3506 1.3506 5.3992 5.3992 5.8766 5.8766 6.5049 6.5053 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 0.9999 0.9999 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4685 0.7003 ( 18148 PWs) bands (ev): -18.7332 -18.7332 -18.7063 -18.7063 -8.8291 -8.8291 -8.7560 -8.7560 -7.4975 -7.4975 -7.3988 -7.3988 -6.1430 -6.1430 -5.9951 -5.9951 -5.9249 -5.9249 -5.8369 -5.8369 0.6012 0.6012 0.6877 0.6877 0.9119 0.9119 1.0523 1.0523 1.1623 1.1623 1.3244 1.3244 5.5107 5.5107 5.8226 5.8226 6.2333 6.2333 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 0.9998 0.9998 0.0290 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4685 0.9921 ( 18166 PWs) bands (ev): -18.7303 -18.7303 -18.7087 -18.7087 -8.8060 -8.8060 -8.7532 -8.7532 -7.4981 -7.4981 -7.4234 -7.4234 -6.1471 -6.1471 -6.0135 -6.0135 -5.9438 -5.9438 -5.8485 -5.8485 0.6759 0.6759 0.7445 0.7445 0.9593 0.9593 1.1141 1.1141 1.2350 1.2350 1.3065 1.3065 5.3395 5.3395 5.7444 5.7444 6.0835 6.0836 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 0.9551 0.9551 0.1001 0.1001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4685 1.2839 ( 18159 PWs) bands (ev): -18.7323 -18.7323 -18.7070 -18.7070 -8.8234 -8.8234 -8.7552 -8.7552 -7.4976 -7.4976 -7.4053 -7.4053 -6.1436 -6.1436 -5.9999 -5.9999 -5.9305 -5.9305 -5.8400 -5.8400 0.6200 0.6200 0.7045 0.7045 0.9240 0.9240 1.0672 1.0672 1.1765 1.1765 1.3190 1.3190 5.4773 5.4773 5.7967 5.7967 6.1906 6.1907 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 0.9994 0.9994 0.0424 0.0424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4685-0.4669 ( 18130 PWs) bands (ev): -18.7369 -18.7369 -18.7033 -18.7033 -8.8414 -8.8414 -8.7548 -8.7548 -7.5017 -7.5017 -7.3805 -7.3805 -6.1474 -6.1474 -5.9810 -5.9810 -5.9058 -5.9058 -5.8309 -5.8309 0.5699 0.5699 0.6611 0.6611 0.8973 0.8973 1.0344 1.0344 1.1379 1.1379 1.3462 1.3462 5.4584 5.4584 5.8887 5.8887 6.4086 6.4087 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 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4685-0.1751 ( 18135 PWs) bands (ev): -18.7404 -18.7404 -18.7008 -18.7008 -8.8302 -8.8302 -8.7406 -8.7406 -7.5168 -7.5168 -7.3822 -7.3822 -6.1640 -6.1640 -5.9857 -5.9857 -5.9015 -5.9015 -5.8409 -5.8409 0.6307 0.6307 0.7835 0.7835 0.9306 0.9306 1.0885 1.0885 1.2125 1.2125 1.3677 1.3677 5.0967 5.0967 5.7594 5.7594 6.1343 6.1343 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 0.9911 0.9911 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4685 0.1167 ( 18143 PWs) bands (ev): -18.7408 -18.7408 -18.7005 -18.7005 -8.8276 -8.8276 -8.7382 -8.7382 -7.5192 -7.5192 -7.3836 -7.3836 -6.1666 -6.1666 -5.9876 -5.9876 -5.9021 -5.9021 -5.8424 -5.8424 0.6411 0.6411 0.8119 0.8119 0.9254 0.9254 1.1010 1.1010 1.2347 1.2347 1.3714 1.3714 5.0379 5.0379 5.7329 5.7329 6.0830 6.0832 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 0.9561 0.9561 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1220 0.2043 ( 18136 PWs) bands (ev): -18.7482 -18.7482 -18.6945 -18.6945 -8.8323 -8.8323 -8.7207 -8.7207 -7.5414 -7.5414 -7.3641 -7.3641 -6.1929 -6.1929 -5.9766 -5.9766 -5.8744 -5.8744 -5.8478 -5.8478 0.6167 0.6167 0.9306 0.9306 1.0279 1.0279 1.1161 1.1161 1.2165 1.2165 1.4128 1.4128 4.6116 4.6116 5.7300 5.7300 6.0327 6.0339 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 0.9881 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1220 0.4961 ( 18123 PWs) bands (ev): -18.7405 -18.7405 -18.6997 -18.6997 -8.8352 -8.8352 -8.7385 -8.7385 -7.5217 -7.5217 -7.3809 -7.3809 -6.1676 -6.1676 -6.0036 -6.0036 -5.8868 -5.8868 -5.8409 -5.8409 0.5873 0.5873 0.7982 0.7982 0.9132 0.9132 1.0007 1.0007 1.2056 1.2056 1.4018 1.4018 5.2061 5.2061 5.8177 5.8177 6.3098 6.3099 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 0.9946 0.9946 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1220 0.7879 ( 18151 PWs) bands (ev): -18.7291 -18.7291 -18.7087 -18.7087 -8.8032 -8.8032 -8.7471 -8.7471 -7.5052 -7.5052 -7.4314 -7.4314 -6.1478 -6.1478 -6.0525 -6.0525 -5.9231 -5.9231 -5.8612 -5.8612 0.6608 0.6608 0.8053 0.8053 0.9719 0.9719 1.0341 1.0341 1.2360 1.2360 1.3427 1.3427 5.4606 5.4606 5.5908 5.5908 6.1879 6.1879 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 0.9519 0.9519 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1220 1.0797 ( 18164 PWs) bands (ev): -18.7224 -18.7224 -18.7147 -18.7147 -8.7781 -8.7781 -8.7565 -8.7565 -7.4911 -7.4911 -7.4627 -7.4627 -6.1436 -6.1436 -6.0705 -6.0705 -5.9380 -5.9380 -5.8717 -5.8717 0.7306 0.7306 0.7739 0.7739 1.0388 1.0388 1.0931 1.0931 1.2645 1.2645 1.3021 1.3021 5.3686 5.3686 5.5305 5.5305 6.2559 6.2563 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 0.7085 0.7085 0.1328 0.1328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1220-0.6711 ( 18138 PWs) bands (ev): -18.7339 -18.7339 -18.7047 -18.7047 -8.8199 -8.8199 -8.7438 -8.7438 -7.5120 -7.5120 -7.4084 -7.4084 -6.1539 -6.1539 -6.0333 -6.0333 -5.9074 -5.9074 -5.8511 -5.8511 0.6185 0.6185 0.8029 0.8029 0.9254 0.9254 0.9971 0.9971 1.2208 1.2208 1.3711 1.3711 5.4516 5.4516 5.6726 5.6726 6.2061 6.2061 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 0.9838 0.9838 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1220-0.3793 ( 18133 PWs) bands (ev): -18.7442 -18.7442 -18.6971 -18.6971 -8.8372 -8.8372 -8.7323 -8.7323 -7.5295 -7.5295 -7.3701 -7.3701 -6.1783 -6.1783 -5.9885 -5.9885 -5.8786 -5.8786 -5.8412 -5.8412 0.5922 0.5922 0.8329 0.8329 0.9498 0.9498 1.0355 1.0355 1.2010 1.2010 1.4111 1.4111 4.9657 4.9657 5.8397 5.8397 6.3136 6.3141 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 0.9961 0.9961 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1220-0.0875 ( 18128 PWs) bands (ev): -18.7496 -18.7496 -18.6937 -18.6937 -8.8285 -8.8285 -8.7150 -8.7150 -7.5468 -7.5468 -7.3638 -7.3638 -6.1989 -6.1989 -5.9740 -5.9740 -5.8758 -5.8758 -5.8503 -5.8503 0.6297 0.6297 0.9888 0.9888 1.0486 1.0486 1.1531 1.1531 1.2526 1.2526 1.4118 1.4118 4.4557 4.4557 5.6419 5.6419 5.9092 5.9093 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 0.9999 0.9999 0.8541 0.8541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1123 0.4085 ( 18144 PWs) bands (ev): -18.7411 -18.7411 -18.7003 -18.7003 -8.8252 -8.8252 -8.7360 -8.7360 -7.5213 -7.5213 -7.3850 -7.3850 -6.1687 -6.1687 -5.9894 -5.9894 -5.9029 -5.9029 -5.8437 -5.8437 0.6502 0.6502 0.8427 0.8427 0.9149 0.9149 1.1116 1.1116 1.2563 1.2563 1.3745 1.3745 4.9863 4.9863 5.7088 5.7088 6.0409 6.0409 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 0.8163 0.8163 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1123 0.7003 ( 18155 PWs) bands (ev): -18.7309 -18.7309 -18.7071 -18.7071 -8.8041 -8.8041 -8.7430 -8.7430 -7.5109 -7.5109 -7.4274 -7.4274 -6.1608 -6.1608 -6.0281 -6.0281 -5.9460 -5.9460 -5.8500 -5.8500 0.6826 0.6826 0.7908 0.7908 0.9564 0.9564 1.0623 1.0623 1.2568 1.2568 1.3557 1.3557 5.3899 5.3899 5.6536 5.6536 6.0164 6.0165 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 0.8110 0.8110 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1123 0.9921 ( 18154 PWs) bands (ev): -18.7193 -18.7193 -18.7170 -18.7170 -8.7621 -8.7621 -8.7557 -8.7557 -7.4915 -7.4915 -7.4816 -7.4816 -6.1674 -6.1674 -6.0479 -6.0479 -5.9810 -5.9810 -5.8651 -5.8651 0.7730 0.7730 0.7896 0.7896 1.0821 1.0821 1.0954 1.0954 1.2933 1.2933 1.3115 1.3115 5.4836 5.4836 5.4937 5.4937 5.9913 5.9913 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 0.2264 0.2264 0.0715 0.0715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1123 1.2839 ( 18148 PWs) bands (ev): -18.7286 -18.7286 -18.7089 -18.7089 -8.7958 -8.7958 -8.7437 -8.7437 -7.5089 -7.5089 -7.4390 -7.4390 -6.1618 -6.1618 -6.0345 -6.0345 -5.9562 -5.9562 -5.8539 -5.8539 0.7006 0.7006 0.7969 0.7969 0.9859 0.9859 1.0683 1.0683 1.2619 1.2619 1.3462 1.3462 5.4291 5.4291 5.6134 5.6135 5.9844 5.9845 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 0.7462 0.7462 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1123-0.4669 ( 18143 PWs) bands (ev): -18.7393 -18.7393 -18.7014 -18.7014 -8.8241 -8.8241 -8.7386 -8.7386 -7.5186 -7.5186 -7.3907 -7.3907 -6.1657 -6.1657 -5.9964 -5.9964 -5.9094 -5.9094 -5.8421 -5.8421 0.6481 0.6481 0.8139 0.8139 0.9036 0.9036 1.0916 1.0916 1.2538 1.2538 1.3760 1.3760 5.0908 5.0908 5.7314 5.7314 6.0788 6.0789 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 0.8423 0.8423 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1123-0.1751 ( 18127 PWs) bands (ev): -18.7461 -18.7461 -18.6975 -18.6975 -8.8195 -8.8195 -8.7225 -8.7225 -7.5336 -7.5336 -7.3757 -7.3757 -6.1821 -6.1821 -5.9739 -5.9739 -5.8854 -5.8854 -5.8604 -5.8604 0.6722 0.6722 1.0070 1.0070 1.0361 1.0361 1.2189 1.2189 1.2759 1.2759 1.3427 1.3427 4.5664 4.5664 5.4974 5.4974 5.7376 5.7376 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 0.9858 0.9858 0.5124 0.5124 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1123 0.1167 ( 18147 PWs) bands (ev): -18.7468 -18.7468 -18.6972 -18.6972 -8.8177 -8.8177 -8.7198 -8.7198 -7.5359 -7.5359 -7.3754 -7.3754 -6.1844 -6.1844 -5.9727 -5.9727 -5.8822 -5.8822 -5.8651 -5.8651 0.6765 0.6765 1.0388 1.0388 1.0672 1.0672 1.2384 1.2384 1.2863 1.2863 1.3321 1.3321 4.4926 4.4926 5.4519 5.4520 5.6833 5.6833 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 0.9432 0.9432 0.3292 0.3292 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 0.6128 ( 18144 PWs) bands (ev): -18.7315 -18.7315 -18.7076 -18.7076 -8.8176 -8.8176 -8.7543 -8.7543 -7.4978 -7.4978 -7.4116 -7.4116 -6.1446 -6.1446 -6.0046 -6.0046 -5.9356 -5.9356 -5.8430 -5.8430 0.6393 0.6393 0.7202 0.7202 0.9363 0.9363 1.0831 1.0831 1.1928 1.1928 1.3145 1.3145 5.4348 5.4348 5.7755 5.7755 6.1518 6.1518 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 0.9979 0.9979 0.0580 0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 0.9046 ( 18158 PWs) bands (ev): -18.7268 -18.7268 -18.7104 -18.7104 -8.7913 -8.7913 -8.7460 -8.7460 -7.5053 -7.5053 -7.4458 -7.4458 -6.1608 -6.1608 -6.0357 -6.0357 -5.9625 -5.9625 -5.8560 -5.8560 0.7091 0.7091 0.7903 0.7903 1.0050 1.0050 1.0785 1.0785 1.2552 1.2552 1.3316 1.3316 5.4555 5.4555 5.6029 5.6029 5.9986 5.9986 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 0.8283 0.8283 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 1.1964 ( 18148 PWs) bands (ev): -18.7275 -18.7275 -18.7100 -18.7100 -8.7960 -8.7960 -8.7473 -8.7473 -7.5041 -7.5041 -7.4403 -7.4403 -6.1580 -6.1580 -6.0309 -6.0309 -5.9590 -5.9590 -5.8537 -5.8537 0.6967 0.6967 0.7776 0.7776 0.9932 0.9932 1.0787 1.0787 1.2407 1.2407 1.3270 1.3270 5.4561 5.4561 5.6356 5.6356 6.0387 6.0387 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 0.9334 0.9334 0.0241 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 1.4882 ( 18141 PWs) bands (ev): -18.7327 -18.7327 -18.7071 -18.7071 -8.8210 -8.8210 -8.7552 -8.7552 -7.4969 -7.4969 -7.4055 -7.4055 -6.1425 -6.1425 -5.9984 -5.9984 -5.9293 -5.9293 -5.8416 -5.8416 0.6336 0.6336 0.7177 0.7177 0.9286 0.9286 1.0891 1.0891 1.1894 1.1894 1.3130 1.3130 5.4098 5.4099 5.7840 5.7840 6.1454 6.1454 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 0.9984 0.9984 0.0647 0.0647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465-0.2626 ( 18134 PWs) bands (ev): -18.7375 -18.7375 -18.7050 -18.7050 -8.8182 -8.8182 -8.7477 -8.7477 -7.5020 -7.5020 -7.3932 -7.3932 -6.1440 -6.1440 -5.9839 -5.9839 -5.9074 -5.9074 -5.8521 -5.8521 0.6876 0.6876 0.8286 0.8286 0.9823 0.9823 1.1508 1.1508 1.2262 1.2262 1.3013 1.3013 5.1050 5.1050 5.5785 5.5785 5.8629 5.8629 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 0.9999 0.9999 0.9760 0.9760 0.1403 0.1403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 0.0292 ( 18124 PWs) bands (ev): -18.7392 -18.7392 -18.7044 -18.7044 -8.8095 -8.8095 -8.7397 -8.7397 -7.5082 -7.5082 -7.3954 -7.3954 -6.1493 -6.1493 -5.9866 -5.9866 -5.8998 -5.8998 -5.8638 -5.8638 0.7257 0.7257 0.9473 0.9473 1.0134 1.0134 1.2156 1.2156 1.2623 1.2623 1.3056 1.3056 4.8910 4.8910 5.4227 5.4228 5.6336 5.6336 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 0.9888 0.9888 0.7410 0.7410 0.1065 0.1065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 0.3210 ( 18133 PWs) bands (ev): -18.7368 -18.7368 -18.7053 -18.7053 -8.8208 -8.8208 -8.7503 -8.7503 -7.5000 -7.5000 -7.3934 -7.3934 -6.1425 -6.1425 -5.9843 -5.9843 -5.9106 -5.9106 -5.8482 -5.8482 0.6712 0.6712 0.7939 0.7939 0.9616 0.9616 1.1351 1.1351 1.2128 1.2128 1.3037 1.3037 5.1821 5.1821 5.6387 5.6387 5.9545 5.9546 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 0.9909 0.9909 0.1201 0.1201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5905-0.2043 ( 18137 PWs) bands (ev): -18.7362 -18.7362 -18.7029 -18.7029 -8.8266 -8.8266 -8.7424 -8.7424 -7.5151 -7.5151 -7.3979 -7.3979 -6.1579 -6.1579 -6.0230 -6.0230 -5.8997 -5.8997 -5.8466 -5.8466 0.6028 0.6028 0.7972 0.7972 0.9119 0.9119 0.9900 0.9900 1.2154 1.2154 1.3836 1.3836 5.3943 5.3943 5.7269 5.7269 6.2349 6.2349 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 0.9890 0.9890 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5905 0.0875 ( 18124 PWs) bands (ev): -18.7367 -18.7367 -18.7022 -18.7022 -8.8213 -8.8213 -8.7364 -8.7364 -7.5218 -7.5218 -7.4025 -7.4025 -6.1649 -6.1649 -6.0310 -6.0310 -5.9024 -5.9024 -5.8492 -5.8492 0.6396 0.6396 0.8312 0.8312 0.9023 0.9023 0.9917 0.9917 1.2558 1.2558 1.4066 1.4066 5.3205 5.3205 5.6731 5.6731 6.1520 6.1520 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 0.8219 0.8219 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5905 0.3793 ( 18131 PWs) bands (ev): -18.7349 -18.7349 -18.7048 -18.7048 -8.8354 -8.8354 -8.7548 -8.7548 -7.5003 -7.5003 -7.3907 -7.3907 -6.1418 -6.1418 -6.0071 -6.0071 -5.8974 -5.8974 -5.8402 -5.8402 0.5396 0.5396 0.7424 0.7424 0.9005 0.9005 1.0053 1.0053 1.1548 1.1548 1.3411 1.3411 5.5240 5.5240 5.8331 5.8331 6.3439 6.3439 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 0.9999 0.9999 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5905 0.6711 ( 18142 PWs) bands (ev): -18.7314 -18.7314 -18.7093 -18.7093 -8.8279 -8.8279 -8.7651 -8.7651 -7.4822 -7.4822 -7.3992 -7.3992 -6.1191 -6.1191 -6.0011 -6.0011 -5.9077 -5.9077 -5.8420 -5.8420 0.5611 0.5611 0.7648 0.7648 0.9105 0.9105 1.0478 1.0478 1.1675 1.1675 1.2837 1.2837 5.5489 5.5489 5.7891 5.7891 6.2053 6.2053 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 0.9997 0.9997 0.3725 0.3725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5905-1.0797 ( 18139 PWs) bands (ev): -18.7287 -18.7287 -18.7129 -18.7129 -8.8021 -8.8021 -8.7667 -8.7667 -7.4756 -7.4756 -7.4223 -7.4223 -6.1128 -6.1128 -6.0171 -6.0171 -5.9175 -5.9175 -5.8558 -5.8558 0.7028 0.7028 0.7710 0.7710 0.9929 0.9929 1.1551 1.1551 1.2146 1.2146 1.2605 1.2605 5.3778 5.3778 5.6197 5.6197 5.9524 5.9527 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 0.9999 0.9999 0.9896 0.9896 0.7656 0.7656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5905-0.7879 ( 18136 PWs) bands (ev): -18.7300 -18.7300 -18.7111 -18.7111 -8.8167 -8.8167 -8.7656 -8.7656 -7.4787 -7.4787 -7.4096 -7.4096 -6.1150 -6.1150 -6.0077 -6.0077 -5.9131 -5.9131 -5.8485 -5.8485 0.6182 0.6182 0.7846 0.7846 0.9477 0.9477 1.0870 1.0870 1.1938 1.1938 1.2680 1.2680 5.4805 5.4805 5.6997 5.6997 6.0919 6.0920 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 0.9977 0.9977 0.6537 0.6537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5905-0.4961 ( 18149 PWs) bands (ev): -18.7336 -18.7336 -18.7064 -18.7064 -8.8368 -8.8368 -8.7612 -8.7612 -7.4912 -7.4912 -7.3903 -7.3903 -6.1310 -6.1310 -6.0003 -6.0003 -5.8997 -5.8997 -5.8378 -5.8378 0.5228 0.5228 0.7314 0.7314 0.8929 0.8929 1.0182 1.0182 1.1433 1.1433 1.3158 1.3158 5.5715 5.5715 5.8648 5.8648 6.3260 6.3260 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 0.9999 0.9999 0.0531 0.0531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3562 0.0000 ( 18133 PWs) bands (ev): -18.7458 -18.7458 -18.6955 -18.6955 -8.8338 -8.8338 -8.7233 -8.7233 -7.5399 -7.5399 -7.3712 -7.3712 -6.1889 -6.1889 -5.9982 -5.9982 -5.8752 -5.8752 -5.8423 -5.8423 0.6178 0.6178 0.8929 0.8929 0.9477 0.9477 1.0004 1.0004 1.2634 1.2634 1.4496 1.4497 4.8328 4.8328 5.8026 5.8027 6.2609 6.2609 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 0.7256 0.7256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3562 0.2918 ( 18132 PWs) bands (ev): -18.7431 -18.7431 -18.6978 -18.6978 -8.8428 -8.8428 -8.7376 -8.7376 -7.5246 -7.5246 -7.3687 -7.3687 -6.1718 -6.1718 -5.9940 -5.9940 -5.8682 -5.8682 -5.8422 -5.8422 0.5444 0.5444 0.8165 0.8165 0.9414 0.9414 0.9764 0.9764 1.1649 1.1649 1.4083 1.4083 5.1253 5.1253 5.9219 5.9219 6.3866 6.3867 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 0.9997 0.9997 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3562 0.5836 ( 18122 PWs) bands (ev): -18.7355 -18.7355 -18.7043 -18.7043 -8.8388 -8.8388 -8.7556 -8.7556 -7.4999 -7.4999 -7.3865 -7.3865 -6.1392 -6.1392 -6.0100 -6.0100 -5.8833 -5.8833 -5.8433 -5.8433 0.5084 0.5084 0.7702 0.7702 0.8960 0.8960 0.9814 0.9814 1.1462 1.1462 1.3427 1.3427 5.5245 5.5245 5.8592 5.8592 6.4641 6.4644 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 0.9999 0.9999 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3562 0.8754 ( 18159 PWs) bands (ev): -18.7251 -18.7251 -18.7140 -18.7140 -8.8009 -8.8009 -8.7673 -8.7673 -7.4773 -7.4773 -7.4350 -7.4350 -6.1136 -6.1136 -6.0511 -6.0511 -5.9120 -5.9120 -5.8633 -5.8633 0.6335 0.6335 0.7548 0.7548 1.0207 1.0207 1.0723 1.0723 1.1973 1.1973 1.2640 1.2640 5.5840 5.5840 5.6077 5.6077 6.3096 6.3096 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 0.9971 0.9971 0.7165 0.7165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2439 0.4085 ( 18140 PWs) bands (ev): -18.7378 -18.7378 -18.7026 -18.7026 -8.8409 -8.8409 -8.7527 -8.7527 -7.5043 -7.5043 -7.3790 -7.3790 -6.1504 -6.1504 -5.9801 -5.9801 -5.9033 -5.9033 -5.8320 -5.8320 0.5773 0.5773 0.6739 0.6739 0.9057 0.9057 1.0393 1.0393 1.1427 1.1427 1.3506 1.3506 5.3992 5.3992 5.8766 5.8766 6.4275 6.4276 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 0.9999 0.9999 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2439 0.7003 ( 18148 PWs) bands (ev): -18.7332 -18.7332 -18.7063 -18.7063 -8.8291 -8.8291 -8.7560 -8.7560 -7.4975 -7.4975 -7.3988 -7.3988 -6.1430 -6.1430 -5.9950 -5.9950 -5.9249 -5.9249 -5.8369 -5.8369 0.6012 0.6012 0.6877 0.6877 0.9119 0.9119 1.0523 1.0523 1.1623 1.1623 1.3244 1.3244 5.5107 5.5107 5.8226 5.8226 6.2333 6.2333 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 0.9998 0.9998 0.0290 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2439 0.9921 ( 18166 PWs) bands (ev): -18.7303 -18.7303 -18.7087 -18.7087 -8.8060 -8.8060 -8.7532 -8.7532 -7.4981 -7.4981 -7.4234 -7.4234 -6.1471 -6.1471 -6.0135 -6.0135 -5.9438 -5.9438 -5.8485 -5.8485 0.6759 0.6759 0.7445 0.7445 0.9593 0.9593 1.1141 1.1141 1.2350 1.2350 1.3065 1.3065 5.3395 5.3395 5.7444 5.7444 6.0835 6.0835 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 0.9552 0.9552 0.1001 0.1001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2439 1.2839 ( 18159 PWs) bands (ev): -18.7323 -18.7323 -18.7070 -18.7070 -8.8234 -8.8234 -8.7552 -8.7552 -7.4976 -7.4976 -7.4053 -7.4053 -6.1436 -6.1436 -5.9999 -5.9999 -5.9305 -5.9305 -5.8400 -5.8400 0.6200 0.6200 0.7045 0.7045 0.9240 0.9240 1.0672 1.0672 1.1765 1.1765 1.3191 1.3191 5.4773 5.4773 5.7967 5.7967 6.1906 6.1907 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 0.9994 0.9994 0.0423 0.0423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2439-0.4669 ( 18130 PWs) bands (ev): -18.7369 -18.7369 -18.7033 -18.7033 -8.8414 -8.8414 -8.7548 -8.7548 -7.5017 -7.5017 -7.3805 -7.3805 -6.1474 -6.1474 -5.9810 -5.9810 -5.9058 -5.9058 -5.8309 -5.8309 0.5699 0.5699 0.6611 0.6611 0.8973 0.8973 1.0344 1.0344 1.1379 1.1379 1.3462 1.3462 5.4584 5.4584 5.8887 5.8887 6.4086 6.4087 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 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2439-0.1751 ( 18135 PWs) bands (ev): -18.7404 -18.7404 -18.7008 -18.7008 -8.8302 -8.8302 -8.7406 -8.7406 -7.5168 -7.5168 -7.3822 -7.3822 -6.1640 -6.1640 -5.9857 -5.9857 -5.9015 -5.9015 -5.8409 -5.8409 0.6307 0.6307 0.7835 0.7835 0.9306 0.9306 1.0885 1.0885 1.2125 1.2125 1.3678 1.3678 5.0967 5.0967 5.7594 5.7594 6.1343 6.1343 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 0.9911 0.9911 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2439 0.1167 ( 18143 PWs) bands (ev): -18.7408 -18.7408 -18.7005 -18.7005 -8.8276 -8.8276 -8.7382 -8.7382 -7.5192 -7.5192 -7.3836 -7.3836 -6.1666 -6.1666 -5.9876 -5.9876 -5.9021 -5.9021 -5.8424 -5.8424 0.6411 0.6411 0.8119 0.8119 0.9254 0.9254 1.1010 1.1010 1.2347 1.2347 1.3714 1.3714 5.0379 5.0379 5.7329 5.7329 6.0831 6.0831 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 0.9561 0.9561 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0097 0.6128 ( 18144 PWs) bands (ev): -18.7315 -18.7315 -18.7076 -18.7076 -8.8176 -8.8176 -8.7543 -8.7543 -7.4978 -7.4978 -7.4116 -7.4116 -6.1446 -6.1446 -6.0046 -6.0046 -5.9356 -5.9356 -5.8430 -5.8430 0.6393 0.6393 0.7202 0.7202 0.9363 0.9363 1.0831 1.0831 1.1928 1.1928 1.3145 1.3145 5.4348 5.4348 5.7755 5.7755 6.1518 6.1519 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 0.9979 0.9979 0.0580 0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0097 0.9046 ( 18158 PWs) bands (ev): -18.7268 -18.7268 -18.7104 -18.7104 -8.7913 -8.7913 -8.7460 -8.7460 -7.5053 -7.5053 -7.4458 -7.4458 -6.1608 -6.1608 -6.0357 -6.0357 -5.9625 -5.9625 -5.8560 -5.8560 0.7092 0.7092 0.7903 0.7903 1.0050 1.0050 1.0785 1.0785 1.2552 1.2552 1.3316 1.3316 5.4555 5.4555 5.6029 5.6029 5.9986 5.9986 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 0.8284 0.8284 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0097 1.1964 ( 18148 PWs) bands (ev): -18.7275 -18.7275 -18.7100 -18.7100 -8.7960 -8.7960 -8.7473 -8.7473 -7.5041 -7.5041 -7.4403 -7.4403 -6.1580 -6.1580 -6.0309 -6.0309 -5.9590 -5.9590 -5.8537 -5.8537 0.6967 0.6967 0.7776 0.7776 0.9932 0.9932 1.0787 1.0787 1.2407 1.2407 1.3270 1.3270 5.4561 5.4561 5.6356 5.6356 6.0387 6.0388 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 0.9334 0.9334 0.0241 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0097 1.4882 ( 18141 PWs) bands (ev): -18.7327 -18.7327 -18.7071 -18.7071 -8.8210 -8.8210 -8.7552 -8.7552 -7.4969 -7.4969 -7.4055 -7.4055 -6.1425 -6.1425 -5.9984 -5.9984 -5.9293 -5.9293 -5.8416 -5.8416 0.6336 0.6336 0.7177 0.7177 0.9286 0.9286 1.0891 1.0891 1.1894 1.1894 1.3130 1.3130 5.4098 5.4098 5.7840 5.7840 6.1454 6.1454 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 0.9984 0.9984 0.0646 0.0646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0097-0.2626 ( 18134 PWs) bands (ev): -18.7375 -18.7375 -18.7050 -18.7050 -8.8182 -8.8182 -8.7477 -8.7477 -7.5020 -7.5020 -7.3932 -7.3932 -6.1440 -6.1440 -5.9839 -5.9839 -5.9074 -5.9074 -5.8521 -5.8521 0.6876 0.6876 0.8286 0.8286 0.9823 0.9823 1.1508 1.1508 1.2262 1.2262 1.3013 1.3013 5.1050 5.1050 5.5785 5.5785 5.8629 5.8630 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 0.9999 0.9999 0.9760 0.9760 0.1402 0.1402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0097 0.0292 ( 18124 PWs) bands (ev): -18.7392 -18.7392 -18.7044 -18.7044 -8.8095 -8.8095 -8.7397 -8.7397 -7.5082 -7.5082 -7.3954 -7.3954 -6.1493 -6.1493 -5.9866 -5.9866 -5.8998 -5.8998 -5.8638 -5.8638 0.7257 0.7257 0.9473 0.9473 1.0134 1.0134 1.2156 1.2156 1.2623 1.2623 1.3056 1.3056 4.8910 4.8910 5.4227 5.4228 5.6335 5.6336 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 0.9888 0.9888 0.7409 0.7409 0.1065 0.1065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0097 0.3210 ( 18133 PWs) bands (ev): -18.7368 -18.7368 -18.7053 -18.7053 -8.8208 -8.8208 -8.7503 -8.7503 -7.5000 -7.5000 -7.3934 -7.3934 -6.1425 -6.1425 -5.9843 -5.9843 -5.9106 -5.9106 -5.8482 -5.8482 0.6713 0.6713 0.7939 0.7939 0.9616 0.9616 1.1350 1.1350 1.2128 1.2128 1.3037 1.3037 5.1821 5.1821 5.6387 5.6387 5.9544 5.9545 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 0.9909 0.9909 0.1200 0.1200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2246 0.8170 ( 18152 PWs) bands (ev): -18.7215 -18.7215 -18.7156 -18.7156 -8.7748 -8.7748 -8.7586 -8.7586 -7.4884 -7.4884 -7.4667 -7.4667 -6.1434 -6.1434 -6.0718 -6.0718 -5.9391 -5.9391 -5.8725 -5.8725 0.7452 0.7452 0.7627 0.7627 1.0438 1.0438 1.0974 1.0974 1.2698 1.2698 1.2969 1.2969 5.3601 5.3601 5.5249 5.5249 6.2859 6.2866 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 0.6223 0.6223 0.1839 0.1839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2246 1.1088 ( 18160 PWs) bands (ev): -18.7195 -18.7195 -18.7169 -18.7169 -8.7640 -8.7640 -8.7567 -8.7567 -7.4900 -7.4900 -7.4799 -7.4799 -6.1506 -6.1506 -6.0840 -6.0840 -5.9422 -5.9422 -5.8782 -5.8782 0.7748 0.7748 0.7849 0.7849 1.0591 1.0591 1.0824 1.0824 1.3039 1.3039 1.3182 1.3182 5.3509 5.3509 5.4244 5.4244 6.2903 6.2968 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 0.1189 0.1189 0.0448 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2246 1.4006 ( 18168 PWs) bands (ev): -18.7246 -18.7246 -18.7141 -18.7141 -8.7920 -8.7920 -8.7656 -8.7656 -7.4807 -7.4807 -7.4436 -7.4436 -6.1277 -6.1277 -6.0447 -6.0447 -5.9307 -5.9307 -5.8610 -5.8610 0.6964 0.6964 0.7233 0.7233 1.0173 1.0173 1.1228 1.1228 1.2233 1.2233 1.2606 1.2606 5.4157 5.4157 5.6790 5.6790 6.2038 6.2039 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 0.9806 0.9806 0.7647 0.7647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2246 1.6924 ( 18127 PWs) bands (ev): -18.7294 -18.7294 -18.7129 -18.7129 -8.7999 -8.7999 -8.7649 -8.7649 -7.4760 -7.4760 -7.4214 -7.4214 -6.1110 -6.1110 -6.0156 -6.0156 -5.9143 -5.9143 -5.8586 -5.8586 0.7359 0.7359 0.8003 0.8003 0.9992 0.9992 1.1609 1.1609 1.2293 1.2293 1.2709 1.2709 5.3162 5.3162 5.5389 5.5389 5.8477 5.8477 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 0.9998 0.9998 0.9701 0.9701 0.6030 0.6030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2246-0.0584 ( 18122 PWs) bands (ev): -18.7318 -18.7318 -18.7126 -18.7126 -8.7899 -8.7899 -8.7526 -8.7526 -7.4829 -7.4829 -7.4217 -7.4217 -6.1107 -6.1107 -6.0196 -6.0196 -5.8929 -5.8929 -5.8810 -5.8810 0.8265 0.8265 1.0130 1.0130 1.0510 1.0510 1.0904 1.0904 1.3252 1.3252 1.3371 1.3371 5.0532 5.0532 5.2303 5.2304 5.4295 5.4296 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 0.0273 0.0273 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2246 0.2334 ( 18130 PWs) bands (ev): -18.7307 -18.7307 -18.7127 -18.7127 -8.7957 -8.7957 -8.7594 -8.7594 -7.4788 -7.4788 -7.4204 -7.4204 -6.1099 -6.1099 -6.0156 -6.0156 -5.9065 -5.9065 -5.8662 -5.8662 0.7840 0.7840 0.8868 0.8868 1.0172 1.0172 1.1441 1.1441 1.2712 1.2712 1.2995 1.2995 5.1908 5.1908 5.3795 5.3795 5.6401 5.6402 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 0.9999 0.9999 0.5982 0.5982 0.1570 0.1570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2246 0.5252 ( 18161 PWs) bands (ev): -18.7267 -18.7267 -18.7134 -18.7134 -8.7991 -8.7991 -8.7682 -8.7682 -7.4765 -7.4765 -7.4311 -7.4311 -6.1185 -6.1185 -6.0283 -6.0283 -5.9242 -5.9242 -5.8561 -5.8561 0.6891 0.6891 0.7249 0.7249 1.0016 1.0016 1.1445 1.1445 1.2107 1.2107 1.2511 1.2511 5.4248 5.4248 5.7029 5.7029 6.0907 6.0907 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 0.9999 0.9999 0.9922 0.9922 0.8672 0.8672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7124 0.0000 ( 18168 PWs) bands (ev): -18.7281 -18.7281 -18.7089 -18.7089 -8.7915 -8.7915 -8.7397 -8.7397 -7.5129 -7.5129 -7.4452 -7.4452 -6.1478 -6.1478 -6.0877 -6.0877 -5.9050 -5.9050 -5.8855 -5.8855 0.7091 0.7091 0.8607 0.8607 0.9932 0.9932 0.9938 0.9938 1.2912 1.2912 1.3800 1.3800 5.4068 5.4068 5.4141 5.4141 6.3473 6.3474 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 0.2554 0.2554 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7124 0.2918 ( 18162 PWs) bands (ev): -18.7277 -18.7277 -18.7105 -18.7105 -8.8040 -8.8040 -8.7551 -8.7551 -7.4946 -7.4946 -7.4314 -7.4314 -6.1303 -6.1303 -6.0603 -6.0603 -5.9063 -5.9063 -5.8689 -5.8689 0.6341 0.6341 0.7943 0.7943 0.9879 0.9879 1.0348 1.0348 1.2148 1.2148 1.3130 1.3130 5.5338 5.5338 5.5615 5.5615 6.4246 6.4247 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 0.9895 0.9895 0.0643 0.0643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7124 0.5836 ( 18141 PWs) bands (ev): -18.7264 -18.7264 -18.7146 -18.7146 -8.8097 -8.8097 -8.7714 -8.7714 -7.4687 -7.4687 -7.4216 -7.4216 -6.1003 -6.1003 -6.0276 -6.0276 -5.9097 -5.9097 -5.8535 -5.8535 0.6146 0.6146 0.7937 0.7937 0.9872 0.9872 1.0605 1.0605 1.1980 1.1980 1.2529 1.2529 5.5777 5.5777 5.6680 5.6680 6.1166 6.1879 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 0.9969 0.9969 0.8507 0.8507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7124 0.8754 ( 18103 PWs) bands (ev): -18.7238 -18.7238 -18.7196 -18.7196 -8.7875 -8.7875 -8.7722 -8.7722 -7.4566 -7.4566 -7.4388 -7.4388 -6.0817 -6.0817 -6.0393 -6.0393 -5.9067 -5.9067 -5.8660 -5.8660 0.7765 0.7765 0.9090 0.9090 1.0102 1.0102 1.0801 1.0801 1.2707 1.2707 1.2944 1.2944 5.3267 5.3267 5.3652 5.3653 5.8395 5.8412 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 0.6069 0.6069 0.2136 0.2136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4782 0.2043 ( 18137 PWs) bands (ev): -18.7362 -18.7362 -18.7029 -18.7029 -8.8266 -8.8266 -8.7424 -8.7424 -7.5151 -7.5151 -7.3979 -7.3979 -6.1579 -6.1579 -6.0230 -6.0230 -5.8997 -5.8997 -5.8466 -5.8466 0.6028 0.6028 0.7972 0.7972 0.9119 0.9119 0.9900 0.9900 1.2154 1.2154 1.3836 1.3836 5.3943 5.3943 5.7269 5.7269 6.2349 6.2350 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 0.9890 0.9890 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4782 0.4961 ( 18149 PWs) bands (ev): -18.7336 -18.7336 -18.7064 -18.7064 -8.8368 -8.8368 -8.7612 -8.7612 -7.4912 -7.4912 -7.3903 -7.3903 -6.1310 -6.1310 -6.0003 -6.0003 -5.8997 -5.8997 -5.8378 -5.8378 0.5228 0.5228 0.7314 0.7314 0.8929 0.8929 1.0182 1.0182 1.1433 1.1433 1.3158 1.3158 5.5715 5.5715 5.8648 5.8648 6.3260 6.3260 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 0.9999 0.9999 0.0531 0.0531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4782 0.7879 ( 18136 PWs) bands (ev): -18.7300 -18.7300 -18.7111 -18.7111 -8.8167 -8.8167 -8.7656 -8.7656 -7.4787 -7.4787 -7.4096 -7.4096 -6.1150 -6.1150 -6.0077 -6.0077 -5.9131 -5.9131 -5.8485 -5.8485 0.6182 0.6182 0.7846 0.7846 0.9476 0.9476 1.0870 1.0870 1.1938 1.1938 1.2680 1.2680 5.4805 5.4805 5.6997 5.6997 6.0919 6.0919 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 0.9977 0.9977 0.6536 0.6536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4782 1.0797 ( 18139 PWs) bands (ev): -18.7287 -18.7287 -18.7129 -18.7129 -8.8021 -8.8021 -8.7667 -8.7667 -7.4756 -7.4756 -7.4223 -7.4223 -6.1128 -6.1128 -6.0171 -6.0171 -5.9175 -5.9175 -5.8558 -5.8558 0.7028 0.7028 0.7710 0.7710 0.9929 0.9929 1.1551 1.1551 1.2146 1.2146 1.2605 1.2605 5.3778 5.3778 5.6197 5.6197 5.9524 5.9526 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 0.9999 0.9999 0.9896 0.9896 0.7656 0.7656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4782-0.6711 ( 18142 PWs) bands (ev): -18.7314 -18.7314 -18.7093 -18.7093 -8.8279 -8.8279 -8.7651 -8.7651 -7.4822 -7.4822 -7.3992 -7.3992 -6.1191 -6.1191 -6.0011 -6.0011 -5.9077 -5.9077 -5.8420 -5.8420 0.5612 0.5612 0.7648 0.7648 0.9105 0.9105 1.0478 1.0478 1.1675 1.1675 1.2837 1.2837 5.5488 5.5489 5.7891 5.7891 6.2053 6.2053 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 0.9997 0.9997 0.3723 0.3723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4782-0.3793 ( 18131 PWs) bands (ev): -18.7349 -18.7349 -18.7048 -18.7048 -8.8354 -8.8354 -8.7548 -8.7548 -7.5003 -7.5003 -7.3907 -7.3907 -6.1418 -6.1418 -6.0071 -6.0071 -5.8974 -5.8974 -5.8402 -5.8402 0.5396 0.5396 0.7424 0.7424 0.9005 0.9005 1.0052 1.0052 1.1548 1.1548 1.3411 1.3411 5.5240 5.5240 5.8331 5.8331 6.3439 6.3439 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 0.9999 0.9999 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4782-0.0875 ( 18124 PWs) bands (ev): -18.7367 -18.7367 -18.7022 -18.7022 -8.8213 -8.8213 -8.7364 -8.7364 -7.5218 -7.5218 -7.4025 -7.4025 -6.1649 -6.1649 -6.0310 -6.0310 -5.9024 -5.9024 -5.8492 -5.8492 0.6396 0.6396 0.8312 0.8312 0.9023 0.9023 0.9917 0.9917 1.2558 1.2558 1.4066 1.4066 5.3205 5.3205 5.6731 5.6731 6.1520 6.1520 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 0.8219 0.8219 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.2766 ev ! total energy = -120.77654007 Ry Harris-Foulkes estimate = -120.77654007 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -27.73704123 Ry hartree contribution = 21.16074062 Ry xc contribution = -22.37041485 Ry ewald contribution = -91.82900589 Ry smearing contrib. (-TS) = -0.00081872 Ry convergence has been achieved in 10 iterations Writing output data file CsS.save init_run : 8.97s CPU 9.20s WALL ( 1 calls) electrons : 335.94s CPU 338.61s WALL ( 1 calls) Called by init_run: wfcinit : 8.45s CPU 8.60s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 289.14s CPU 291.33s WALL ( 11 calls) sum_band : 44.34s CPU 44.75s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.16s CPU 0.15s WALL ( 11 calls) newd : 2.41s CPU 2.42s WALL ( 11 calls) mix_rho : 0.06s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.77s CPU 0.82s WALL ( 1886 calls) cegterg : 270.66s CPU 272.50s WALL ( 902 calls) Called by sum_band: sum_band:bec : 2.17s CPU 2.08s WALL ( 902 calls) addusdens : 0.33s CPU 0.33s WALL ( 11 calls) Called by *egterg: h_psi : 225.68s CPU 227.37s WALL ( 4382 calls) s_psi : 4.33s CPU 4.43s WALL ( 4382 calls) g_psi : 0.19s CPU 0.18s WALL ( 3398 calls) cdiaghg : 33.96s CPU 34.07s WALL ( 4218 calls) cegterg:over : 4.98s CPU 5.05s WALL ( 3398 calls) cegterg:upda : 4.05s CPU 4.25s WALL ( 3398 calls) cegterg:last : 1.16s CPU 1.15s WALL ( 902 calls) cdiaghg:chol : 1.52s CPU 1.48s WALL ( 4218 calls) cdiaghg:inve : 0.32s CPU 0.28s WALL ( 4218 calls) cdiaghg:para : 2.16s CPU 2.23s WALL ( 8436 calls) Called by h_psi: h_psi:vloc : 212.47s CPU 214.11s WALL ( 4382 calls) h_psi:vnl : 12.94s CPU 13.03s WALL ( 4382 calls) add_vuspsi : 7.22s CPU 7.23s WALL ( 4382 calls) General routines calbec : 7.43s CPU 7.66s WALL ( 5284 calls) fft : 0.26s CPU 0.25s WALL ( 211 calls) fftw : 240.83s CPU 242.91s WALL ( 437160 calls) Parallel routines fft_scatter : 113.45s CPU 113.96s WALL ( 437371 calls) PWSCF : 5m58.25s CPU 6m 4.74s WALL This run was terminated on: 15:34:41 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=