Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 9:13 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 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 21 12 3 907 386 65 Max 22 13 4 916 409 74 Sum 775 441 141 32789 14217 2559 bravais-lattice index = 14 lattice parameter (alat) = 5.4571 a.u. unit-cell volume = 328.0134 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 5.457050 celldm(2)= 1.000000 celldm(3)= 2.019221 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.027667 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.027667 0.999617 0.000000 ) a(3) = ( 0.000000 0.000000 2.019221 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.027678 -0.000000 ) b(2) = ( 0.000000 1.000383 -0.000000 ) b(3) = ( 0.000000 0.000000 0.495240 ) 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.4861665 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4998086 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0096106 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.4861665 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4998086 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0096106 ) 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= 102 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1238101), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2476202), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250479 -0.0000000), wk = 0.0078125 k( 5) = ( 0.0000000 0.1250479 0.1238101), wk = 0.0156250 k( 6) = ( 0.0000000 0.1250479 -0.2476202), wk = 0.0078125 k( 7) = ( 0.0000000 0.2500957 -0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 0.2500957 0.1238101), wk = 0.0156250 k( 9) = ( 0.0000000 0.2500957 -0.2476202), wk = 0.0078125 k( 10) = ( 0.0000000 0.3751436 -0.0000000), wk = 0.0078125 k( 11) = ( 0.0000000 0.3751436 0.1238101), wk = 0.0156250 k( 12) = ( 0.0000000 0.3751436 -0.2476202), wk = 0.0078125 k( 13) = ( 0.0000000 -0.5001915 0.0000000), wk = 0.0039062 k( 14) = ( 0.0000000 -0.5001915 0.1238101), wk = 0.0078125 k( 15) = ( 0.0000000 -0.5001915 -0.2476202), wk = 0.0039062 k( 16) = ( 0.1250000 0.0034597 -0.0000000), wk = 0.0078125 k( 17) = ( 0.1250000 0.0034597 0.1238101), wk = 0.0156250 k( 18) = ( 0.1250000 0.0034597 -0.2476202), wk = 0.0078125 k( 19) = ( 0.1250000 0.1285076 -0.0000000), wk = 0.0078125 k( 20) = ( 0.1250000 0.1285076 0.1238101), wk = 0.0156250 k( 21) = ( 0.1250000 0.1285076 -0.2476202), wk = 0.0078125 k( 22) = ( 0.1250000 0.2535554 -0.0000000), wk = 0.0078125 k( 23) = ( 0.1250000 0.2535554 0.1238101), wk = 0.0156250 k( 24) = ( 0.1250000 0.2535554 -0.2476202), wk = 0.0078125 k( 25) = ( 0.1250000 0.3786033 -0.0000000), wk = 0.0078125 k( 26) = ( 0.1250000 0.3786033 0.1238101), wk = 0.0156250 k( 27) = ( 0.1250000 0.3786033 -0.2476202), wk = 0.0078125 k( 28) = ( 0.1250000 -0.4967318 0.0000000), wk = 0.0078125 k( 29) = ( 0.1250000 -0.4967318 0.1238101), wk = 0.0156250 k( 30) = ( 0.1250000 -0.4967318 -0.2476202), wk = 0.0078125 k( 31) = ( 0.1250000 -0.3716839 0.0000000), wk = 0.0078125 k( 32) = ( 0.1250000 -0.3716839 0.1238101), wk = 0.0156250 k( 33) = ( 0.1250000 -0.3716839 -0.2476202), wk = 0.0078125 k( 34) = ( 0.1250000 -0.2466360 0.0000000), wk = 0.0078125 k( 35) = ( 0.1250000 -0.2466360 0.1238101), wk = 0.0156250 k( 36) = ( 0.1250000 -0.2466360 -0.2476202), wk = 0.0078125 k( 37) = ( 0.1250000 -0.1215882 0.0000000), wk = 0.0078125 k( 38) = ( 0.1250000 -0.1215882 0.1238101), wk = 0.0156250 k( 39) = ( 0.1250000 -0.1215882 -0.2476202), wk = 0.0078125 k( 40) = ( 0.2500000 0.0069194 -0.0000000), wk = 0.0078125 k( 41) = ( 0.2500000 0.0069194 0.1238101), wk = 0.0156250 k( 42) = ( 0.2500000 0.0069194 -0.2476202), wk = 0.0078125 k( 43) = ( 0.2500000 0.1319673 -0.0000000), wk = 0.0078125 k( 44) = ( 0.2500000 0.1319673 0.1238101), wk = 0.0156250 k( 45) = ( 0.2500000 0.1319673 -0.2476202), wk = 0.0078125 k( 46) = ( 0.2500000 0.2570151 -0.0000000), wk = 0.0078125 k( 47) = ( 0.2500000 0.2570151 0.1238101), wk = 0.0156250 k( 48) = ( 0.2500000 0.2570151 -0.2476202), wk = 0.0078125 k( 49) = ( 0.2500000 0.3820630 -0.0000000), wk = 0.0078125 k( 50) = ( 0.2500000 0.3820630 0.1238101), wk = 0.0156250 k( 51) = ( 0.2500000 0.3820630 -0.2476202), wk = 0.0078125 k( 52) = ( 0.2500000 -0.4932721 0.0000000), wk = 0.0078125 k( 53) = ( 0.2500000 -0.4932721 0.1238101), wk = 0.0156250 k( 54) = ( 0.2500000 -0.4932721 -0.2476202), wk = 0.0078125 k( 55) = ( 0.2500000 -0.3682242 0.0000000), wk = 0.0078125 k( 56) = ( 0.2500000 -0.3682242 0.1238101), wk = 0.0156250 k( 57) = ( 0.2500000 -0.3682242 -0.2476202), wk = 0.0078125 k( 58) = ( 0.2500000 -0.2431763 0.0000000), wk = 0.0078125 k( 59) = ( 0.2500000 -0.2431763 0.1238101), wk = 0.0156250 k( 60) = ( 0.2500000 -0.2431763 -0.2476202), wk = 0.0078125 k( 61) = ( 0.2500000 -0.1181285 -0.0000000), wk = 0.0078125 k( 62) = ( 0.2500000 -0.1181285 0.1238101), wk = 0.0156250 k( 63) = ( 0.2500000 -0.1181285 -0.2476202), wk = 0.0078125 k( 64) = ( 0.3750000 0.0103791 -0.0000000), wk = 0.0078125 k( 65) = ( 0.3750000 0.0103791 0.1238101), wk = 0.0156250 k( 66) = ( 0.3750000 0.0103791 -0.2476202), wk = 0.0078125 k( 67) = ( 0.3750000 0.1354270 -0.0000000), wk = 0.0078125 k( 68) = ( 0.3750000 0.1354270 0.1238101), wk = 0.0156250 k( 69) = ( 0.3750000 0.1354270 -0.2476202), wk = 0.0078125 k( 70) = ( 0.3750000 0.2604749 -0.0000000), wk = 0.0078125 k( 71) = ( 0.3750000 0.2604749 0.1238101), wk = 0.0156250 k( 72) = ( 0.3750000 0.2604749 -0.2476202), wk = 0.0078125 k( 73) = ( 0.3750000 0.3855227 -0.0000000), wk = 0.0078125 k( 74) = ( 0.3750000 0.3855227 0.1238101), wk = 0.0156250 k( 75) = ( 0.3750000 0.3855227 -0.2476202), wk = 0.0078125 k( 76) = ( 0.3750000 -0.4898124 0.0000000), wk = 0.0078125 k( 77) = ( 0.3750000 -0.4898124 0.1238101), wk = 0.0156250 k( 78) = ( 0.3750000 -0.4898124 -0.2476202), wk = 0.0078125 k( 79) = ( 0.3750000 -0.3647645 0.0000000), wk = 0.0078125 k( 80) = ( 0.3750000 -0.3647645 0.1238101), wk = 0.0156250 k( 81) = ( 0.3750000 -0.3647645 -0.2476202), wk = 0.0078125 k( 82) = ( 0.3750000 -0.2397166 -0.0000000), wk = 0.0078125 k( 83) = ( 0.3750000 -0.2397166 0.1238101), wk = 0.0156250 k( 84) = ( 0.3750000 -0.2397166 -0.2476202), wk = 0.0078125 k( 85) = ( 0.3750000 -0.1146688 -0.0000000), wk = 0.0078125 k( 86) = ( 0.3750000 -0.1146688 0.1238101), wk = 0.0156250 k( 87) = ( 0.3750000 -0.1146688 -0.2476202), wk = 0.0078125 k( 88) = ( -0.5000000 -0.0138388 0.0000000), wk = 0.0039062 k( 89) = ( -0.5000000 -0.0138388 0.1238101), wk = 0.0078125 k( 90) = ( -0.5000000 -0.0138388 -0.2476202), wk = 0.0039062 k( 91) = ( -0.5000000 0.1112090 0.0000000), wk = 0.0078125 k( 92) = ( -0.5000000 0.1112090 0.1238101), wk = 0.0156250 k( 93) = ( -0.5000000 0.1112090 -0.2476202), wk = 0.0078125 k( 94) = ( -0.5000000 0.2362569 0.0000000), wk = 0.0078125 k( 95) = ( -0.5000000 0.2362569 0.1238101), wk = 0.0156250 k( 96) = ( -0.5000000 0.2362569 -0.2476202), wk = 0.0078125 k( 97) = ( -0.5000000 0.3613048 0.0000000), wk = 0.0078125 k( 98) = ( -0.5000000 0.3613048 0.1238101), wk = 0.0156250 k( 99) = ( -0.5000000 0.3613048 -0.2476202), wk = 0.0078125 k( 100) = ( -0.5000000 -0.5140303 0.0000000), wk = 0.0039062 k( 101) = ( -0.5000000 -0.5140303 0.1238101), wk = 0.0078125 k( 102) = ( -0.5000000 -0.5140303 -0.2476202), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0078125 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0156250 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0078125 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0078125 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0078125 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0156250 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0078125 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039062 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0078125 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0039062 k( 16) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0078125 k( 17) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0156250 k( 18) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0078125 k( 19) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0078125 k( 20) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0156250 k( 21) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0078125 k( 22) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0078125 k( 23) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0156250 k( 24) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0078125 k( 25) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0078125 k( 26) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0156250 k( 27) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0078125 k( 28) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0078125 k( 29) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0156250 k( 30) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0078125 k( 31) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0078125 k( 32) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0156250 k( 33) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0078125 k( 34) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0078125 k( 35) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0156250 k( 36) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0078125 k( 37) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0078125 k( 38) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0156250 k( 39) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0078125 k( 40) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0078125 k( 41) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k( 42) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0078125 k( 43) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0078125 k( 44) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0156250 k( 45) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0078125 k( 46) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0078125 k( 47) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 48) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0078125 k( 49) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0078125 k( 50) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0156250 k( 51) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0078125 k( 52) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0078125 k( 53) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k( 54) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0078125 k( 55) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0078125 k( 56) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0156250 k( 57) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0078125 k( 58) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0078125 k( 59) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k( 60) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0078125 k( 61) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0078125 k( 62) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0156250 k( 63) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0078125 k( 64) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0078125 k( 65) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0156250 k( 66) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0078125 k( 67) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0078125 k( 68) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0156250 k( 69) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0078125 k( 70) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0078125 k( 71) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0156250 k( 72) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0078125 k( 73) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0078125 k( 74) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0156250 k( 75) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0078125 k( 76) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0078125 k( 77) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0156250 k( 78) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0078125 k( 79) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0078125 k( 80) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0156250 k( 81) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0078125 k( 82) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0078125 k( 83) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0156250 k( 84) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0078125 k( 85) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0078125 k( 86) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0156250 k( 87) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0078125 k( 88) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0039062 k( 89) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0078125 k( 90) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0039062 k( 91) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0078125 k( 92) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0156250 k( 93) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0078125 k( 94) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0078125 k( 95) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k( 96) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0078125 k( 97) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0078125 k( 98) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0156250 k( 99) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0078125 k( 100) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0039062 k( 101) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0078125 k( 102) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 Dense grid: 32789 G-vectors FFT dimensions: ( 32, 32, 64) Smooth grid: 14217 G-vectors FFT dimensions: ( 24, 24, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 112, 40) NL pseudopotentials 0.07 Mb ( 56, 84) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.01 Mb ( 914) G-vector shells 0.00 Mb ( 468) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 112, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.10 Mb ( 84, 2, 40) Arrays for rho mixing 0.25 Mb ( 2048, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 31.99991, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 14.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 7.0 secs total energy = -153.04189953 Ry Harris-Foulkes estimate = -153.86015121 Ry estimated scf accuracy < 1.12955846 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 4.0 total cpu time spent up to now is 13.8 secs total energy = -152.87040832 Ry Harris-Foulkes estimate = -154.65449436 Ry estimated scf accuracy < 5.47572842 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 3.8 total cpu time spent up to now is 18.4 secs total energy = -153.55339981 Ry Harris-Foulkes estimate = -153.56839427 Ry estimated scf accuracy < 0.06055740 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 4.5 total cpu time spent up to now is 25.5 secs total energy = -153.68441043 Ry Harris-Foulkes estimate = -153.70167956 Ry estimated scf accuracy < 0.06007288 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 29.2 secs total energy = -153.68643770 Ry Harris-Foulkes estimate = -153.68869702 Ry estimated scf accuracy < 0.00788068 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 4.2 total cpu time spent up to now is 35.5 secs total energy = -153.68995242 Ry Harris-Foulkes estimate = -153.69021536 Ry estimated scf accuracy < 0.00107006 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-06, avg # of iterations = 1.4 total cpu time spent up to now is 38.7 secs total energy = -153.68996904 Ry Harris-Foulkes estimate = -153.69001047 Ry estimated scf accuracy < 0.00023459 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-07, avg # of iterations = 3.1 total cpu time spent up to now is 42.9 secs total energy = -153.69000518 Ry Harris-Foulkes estimate = -153.69000829 Ry estimated scf accuracy < 0.00002555 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-08, avg # of iterations = 3.8 total cpu time spent up to now is 48.8 secs total energy = -153.69002212 Ry Harris-Foulkes estimate = -153.69002220 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 3.1 total cpu time spent up to now is 53.4 secs total energy = -153.69002222 Ry Harris-Foulkes estimate = -153.69002226 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 3.8 total cpu time spent up to now is 59.2 secs total energy = -153.69002225 Ry Harris-Foulkes estimate = -153.69002232 Ry estimated scf accuracy < 0.00000044 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 1.0 total cpu time spent up to now is 62.2 secs total energy = -153.69002223 Ry Harris-Foulkes estimate = -153.69002226 Ry estimated scf accuracy < 0.00000017 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 2.2 total cpu time spent up to now is 65.8 secs total energy = -153.69002223 Ry Harris-Foulkes estimate = -153.69002224 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 2.7 total cpu time spent up to now is 69.8 secs total energy = -153.69002223 Ry Harris-Foulkes estimate = -153.69002224 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-11, avg # of iterations = 2.8 total cpu time spent up to now is 74.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1785 PWs) bands (ev): -15.8461 -15.8461 -14.2417 -14.2417 -13.5141 -13.5141 -12.0914 -12.0914 -2.0665 -2.0665 -1.2985 -1.2985 -1.0007 -1.0007 0.3836 0.3836 2.4997 2.4997 2.6893 2.6893 3.2721 3.2721 3.5354 3.5354 3.9946 3.9946 4.4658 4.4658 4.5715 4.5715 5.2160 5.2160 6.5489 6.5489 7.3298 7.3298 7.6646 7.6646 8.3554 8.3554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1238 ( 1768 PWs) bands (ev): -15.7058 -15.7058 -14.7113 -14.7113 -13.0618 -13.0618 -12.1965 -12.1965 -2.0891 -2.0891 -1.3372 -1.3372 -0.9099 -0.9099 0.3352 0.3352 2.7033 2.7033 2.8073 2.8073 3.0433 3.0433 3.4535 3.4535 3.6211 3.6211 4.2489 4.2489 4.7523 4.7523 5.1718 5.1718 6.7101 6.7101 7.4996 7.4996 7.8854 7.8854 8.9642 8.9642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2476 ( 1776 PWs) bands (ev): -15.3039 -15.3039 -15.3039 -15.3039 -12.5248 -12.5248 -12.5248 -12.5248 -1.8526 -1.8526 -1.8526 -1.8526 -0.1800 -0.1800 -0.1800 -0.1800 2.9892 2.9892 2.9892 2.9892 3.1409 3.1409 3.1409 3.1409 3.5617 3.5617 3.5617 3.5617 5.0279 5.0279 5.0279 5.0279 7.1040 7.1040 7.1040 7.1040 9.0933 9.0933 9.0933 9.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 1775 PWs) bands (ev): -15.6996 -15.6996 -14.1500 -14.1500 -13.4590 -13.4590 -12.1919 -12.1919 -2.2534 -2.2534 -1.8376 -1.8376 -0.6196 -0.6196 0.0764 0.0764 2.1471 2.1471 2.6374 2.6374 2.7543 2.7543 3.5624 3.5624 4.1668 4.1668 4.2468 4.2468 4.7021 4.7021 5.0829 5.0829 6.9497 6.9497 7.6237 7.6237 8.0557 8.0557 8.8946 8.8946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1238 ( 1771 PWs) bands (ev): -15.5626 -15.5626 -14.5988 -14.5988 -13.0430 -13.0430 -12.2797 -12.2797 -2.2968 -2.2968 -1.7353 -1.7353 -0.7100 -0.7100 0.1867 0.1867 2.0180 2.0180 2.5049 2.5049 2.8243 2.8243 3.5368 3.5368 3.7155 3.7155 4.3616 4.3616 4.7558 4.7558 5.1958 5.1958 7.1887 7.1887 7.9395 7.9395 8.0642 8.0642 9.2840 9.2840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.2476 ( 1776 PWs) bands (ev): -15.1715 -15.1715 -15.1715 -15.1715 -12.5623 -12.5623 -12.5623 -12.5623 -2.0700 -2.0700 -2.0688 -2.0688 -0.1962 -0.1962 -0.1950 -0.1950 2.1215 2.1215 2.1272 2.1272 3.1647 3.1647 3.1669 3.1669 3.9164 3.9164 3.9188 3.9188 5.0822 5.0822 5.0857 5.0857 7.5966 7.5966 7.5980 7.5980 9.1323 9.1323 9.1327 9.1327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501-0.0000 ( 1783 PWs) bands (ev): -15.2780 -15.2780 -13.9085 -13.9085 -13.3321 -13.3321 -12.5120 -12.5120 -2.7132 -2.7132 -2.6225 -2.6225 -0.6163 -0.6163 -0.2289 -0.2289 1.6490 1.6490 1.7284 1.7284 2.7715 2.7715 3.7780 3.7780 4.0949 4.0949 4.2828 4.2828 4.6786 4.6786 5.0116 5.0116 7.0307 7.0307 8.5370 8.5370 8.8342 8.8342 9.7361 9.7361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501 0.1238 ( 1784 PWs) bands (ev): -15.1520 -15.1520 -14.2887 -14.2887 -13.0282 -13.0282 -12.5544 -12.5544 -2.7931 -2.7931 -2.3435 -2.3435 -0.8700 -0.8700 -0.0668 -0.0668 1.3324 1.3324 1.6348 1.6348 2.9035 2.9035 3.6270 3.6270 3.8930 3.8930 4.3458 4.3458 4.8822 4.8822 5.1132 5.1132 7.4320 7.4320 8.4806 8.4806 9.0096 9.0096 9.8707 9.8707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501-0.2476 ( 1770 PWs) bands (ev): -14.7962 -14.7962 -14.7961 -14.7961 -12.7119 -12.7119 -12.7118 -12.7118 -2.5252 -2.5252 -2.5237 -2.5237 -0.5032 -0.5032 -0.4998 -0.4998 1.3290 1.3290 1.3363 1.3363 3.2233 3.2233 3.2237 3.2237 4.0857 4.0857 4.0906 4.0906 5.1337 5.1337 5.1410 5.1410 8.1132 8.1132 8.1137 8.1137 9.5686 9.5686 9.5690 9.5690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3751-0.0000 ( 1768 PWs) bands (ev): -14.6402 -14.6402 -13.6383 -13.6383 -13.2362 -13.2362 -13.0381 -13.0381 -3.2706 -3.2706 -3.2205 -3.2205 -1.0294 -1.0294 -0.2554 -0.2554 0.9993 0.9993 1.4968 1.4968 3.0369 3.0369 3.8285 3.8285 4.2883 4.2883 4.3101 4.3101 4.3484 4.3484 5.1526 5.1526 7.1652 7.1652 8.2683 8.2683 9.8875 9.8875 10.3079 10.3079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3751 0.1238 ( 1781 PWs) bands (ev): -14.5361 -14.5361 -13.8766 -13.8766 -13.1292 -13.1292 -13.0246 -13.0246 -3.2202 -3.2202 -2.8812 -2.8812 -1.3089 -1.3089 -0.5386 -0.5386 1.0274 1.0274 1.4290 1.4290 3.1649 3.1649 3.8376 3.8376 3.8705 3.8705 4.2045 4.2045 4.8182 4.8182 5.1799 5.1799 7.5164 7.5164 8.3149 8.3149 9.9535 9.9535 10.2963 10.2963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3751-0.2476 ( 1778 PWs) bands (ev): -14.2514 -14.2514 -14.2513 -14.2513 -13.0387 -13.0387 -13.0386 -13.0386 -2.8451 -2.8451 -2.8436 -2.8436 -1.2282 -1.2282 -1.2247 -1.2247 1.2211 1.2211 1.2281 1.2281 3.4624 3.4624 3.4636 3.4636 4.0009 4.0009 4.0056 4.0056 5.1165 5.1165 5.1257 5.1257 8.1313 8.1313 8.1325 8.1325 10.1549 10.1549 10.1553 10.1553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5002 0.0000 ( 1754 PWs) bands (ev): -13.9116 -13.9116 -13.9116 -13.9116 -13.2644 -13.2644 -13.2644 -13.2644 -3.4856 -3.4856 -3.4856 -3.4856 -0.8209 -0.8209 -0.8209 -0.8209 1.2028 1.2028 1.2028 1.2028 3.4411 3.4411 3.4411 3.4411 4.2801 4.2801 4.2801 4.2801 4.8282 4.8282 4.8282 4.8282 7.6588 7.6588 7.6588 7.6588 10.3877 10.3877 10.3877 10.3877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5002 0.1238 ( 1784 PWs) bands (ev): -13.8598 -13.8598 -13.8597 -13.8597 -13.3299 -13.3299 -13.3299 -13.3299 -3.2481 -3.2481 -3.2476 -3.2476 -1.1768 -1.1768 -1.1746 -1.1746 1.2405 1.2405 1.2458 1.2458 3.5314 3.5314 3.5359 3.5359 4.0658 4.0658 4.0727 4.0727 4.9820 4.9820 4.9903 4.9903 7.8604 7.8604 7.8616 7.8616 10.3724 10.3724 10.3731 10.3731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5002-0.2476 ( 1780 PWs) bands (ev): -13.7912 -13.7912 -13.7911 -13.7911 -13.4121 -13.4121 -13.4119 -13.4119 -2.9087 -2.9087 -2.9074 -2.9074 -1.6218 -1.6218 -1.6184 -1.6184 1.2722 1.2722 1.2789 1.2789 3.7328 3.7328 3.7425 3.7425 3.7940 3.7940 3.7978 3.7978 5.0804 5.0804 5.0898 5.0898 8.1040 8.1040 8.1058 8.1058 10.2970 10.2970 10.2981 10.2981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0035-0.0000 ( 1775 PWs) bands (ev): -15.6996 -15.6996 -14.1500 -14.1500 -13.4590 -13.4590 -12.1919 -12.1919 -2.2534 -2.2534 -1.8376 -1.8376 -0.6196 -0.6196 0.0764 0.0764 2.1471 2.1471 2.6374 2.6374 2.7543 2.7543 3.5624 3.5624 4.1668 4.1668 4.2468 4.2468 4.7021 4.7021 5.0829 5.0829 6.9497 6.9497 7.6237 7.6237 8.0557 8.0557 8.8946 8.8946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0035 0.1238 ( 1771 PWs) bands (ev): -15.5626 -15.5626 -14.5988 -14.5988 -13.0430 -13.0430 -12.2797 -12.2797 -2.2968 -2.2968 -1.7353 -1.7353 -0.7100 -0.7100 0.1867 0.1867 2.0180 2.0180 2.5049 2.5049 2.8243 2.8243 3.5368 3.5368 3.7155 3.7155 4.3616 4.3616 4.7558 4.7558 5.1958 5.1958 7.1887 7.1887 7.9395 7.9395 8.0642 8.0642 9.2840 9.2840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0035-0.2476 ( 1776 PWs) bands (ev): -15.1715 -15.1715 -15.1715 -15.1715 -12.5623 -12.5623 -12.5623 -12.5623 -2.0700 -2.0700 -2.0688 -2.0688 -0.1962 -0.1962 -0.1950 -0.1950 2.1215 2.1215 2.1272 2.1272 3.1647 3.1647 3.1669 3.1669 3.9164 3.9164 3.9188 3.9188 5.0822 5.0822 5.0857 5.0857 7.5966 7.5966 7.5980 7.5980 9.1323 9.1323 9.1327 9.1327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1285-0.0000 ( 1775 PWs) bands (ev): -15.5496 -15.5496 -14.0445 -14.0445 -13.4195 -13.4195 -12.2764 -12.2764 -2.6793 -2.6793 -1.4984 -1.4984 -1.1654 -1.1654 0.0613 0.0613 1.4934 1.4934 2.8135 2.8135 2.9228 2.9228 3.0892 3.0892 3.9437 3.9437 4.5055 4.5055 4.6385 4.6385 4.9913 4.9913 7.4269 7.4269 7.8032 7.8032 8.2662 8.2662 9.2780 9.2780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1285 0.1238 ( 1774 PWs) bands (ev): -15.4160 -15.4160 -14.4808 -14.4808 -13.0286 -13.0286 -12.3503 -12.3503 -2.6169 -2.6169 -1.6221 -1.6221 -1.1364 -1.1364 0.1675 0.1675 1.6877 1.6877 2.2226 2.2226 2.9474 2.9474 3.2452 3.2452 3.6395 3.6395 4.4472 4.4472 4.8250 4.8250 5.0142 5.0142 7.5968 7.5968 8.2055 8.2055 8.3242 8.3242 9.5660 9.5660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1285-0.2476 ( 1790 PWs) bands (ev): -15.0356 -15.0356 -15.0355 -15.0355 -12.5951 -12.5951 -12.5951 -12.5951 -2.2666 -2.2666 -2.2643 -2.2643 -0.3579 -0.3579 -0.3569 -0.3569 2.0690 2.0690 2.0728 2.0728 2.7688 2.7688 2.7756 2.7756 4.0505 4.0505 4.0546 4.0546 4.9893 4.9893 4.9928 4.9928 7.9583 7.9583 7.9605 7.9605 9.3622 9.3622 9.3632 9.3632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2536-0.0000 ( 1789 PWs) bands (ev): -15.1338 -15.1338 -13.7943 -13.7943 -13.3081 -13.3081 -12.5536 -12.5536 -3.2023 -3.2023 -2.2265 -2.2265 -0.7870 -0.7870 -0.6156 -0.6156 1.2036 1.2036 1.9551 1.9551 3.0417 3.0417 3.1799 3.1799 3.3397 3.3397 4.3014 4.3014 4.8643 4.8643 5.0130 5.0130 7.7311 7.7311 8.7994 8.7994 8.8269 8.8269 9.9374 9.9374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2536 0.1238 ( 1786 PWs) bands (ev): -15.0111 -15.0111 -14.1725 -14.1725 -13.0125 -13.0125 -12.5884 -12.5884 -3.1047 -3.1047 -2.2549 -2.2549 -1.0552 -1.0552 -0.1409 -0.1409 1.0344 1.0344 1.6954 1.6954 2.5072 2.5072 3.1343 3.1343 3.9240 3.9240 4.3948 4.3948 4.8419 4.8419 4.9091 4.9091 8.0555 8.0555 8.8091 8.8091 9.0711 9.0711 10.0406 10.0406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2536-0.2476 ( 1780 PWs) bands (ev): -14.6654 -14.6654 -14.6653 -14.6653 -12.7244 -12.7244 -12.7243 -12.7243 -2.7247 -2.7247 -2.7224 -2.7224 -0.4621 -0.4621 -0.4590 -0.4590 1.1232 1.1232 1.1285 1.1285 2.7562 2.7562 2.7634 2.7634 4.3370 4.3370 4.3402 4.3402 4.8084 4.8084 4.8133 4.8133 8.5843 8.5843 8.5853 8.5853 9.7180 9.7180 9.7190 9.7190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3786-0.0000 ( 1786 PWs) bands (ev): -14.5155 -14.5155 -13.5230 -13.5230 -13.2219 -13.2219 -13.0267 -13.0267 -3.5843 -3.5843 -2.9529 -2.9529 -1.3164 -1.3164 -0.2790 -0.2790 0.8278 0.8278 1.2658 1.2658 2.9269 2.9269 3.4914 3.4914 3.6335 3.6335 4.0009 4.0009 4.7855 4.7855 4.8473 4.8473 7.8723 7.8723 8.8366 8.8366 9.8303 9.8303 10.4136 10.4136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3786 0.1238 ( 1789 PWs) bands (ev): -14.4143 -14.4143 -13.7702 -13.7702 -13.1051 -13.1051 -13.0106 -13.0106 -3.4542 -3.4542 -2.8404 -2.8404 -1.4174 -1.4174 -0.2663 -0.2663 0.5472 0.5472 1.2714 1.2714 2.8520 2.8520 2.9340 2.9340 4.0464 4.0464 4.2524 4.2524 4.6524 4.6524 5.0174 5.0174 8.1628 8.1628 8.8819 8.8819 9.9342 9.9342 10.3423 10.3423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3786-0.2476 ( 1778 PWs) bands (ev): -14.1375 -14.1375 -14.1374 -14.1374 -13.0192 -13.0192 -13.0191 -13.0191 -3.0714 -3.0714 -3.0696 -3.0696 -0.9519 -0.9519 -0.9478 -0.9478 0.8374 0.8374 0.8441 0.8441 2.8250 2.8250 2.8303 2.8303 4.1635 4.1635 4.1637 4.1637 4.9531 4.9531 4.9603 4.9603 8.7024 8.7024 8.7040 8.7040 10.1594 10.1594 10.1607 10.1607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4967 0.0000 ( 1782 PWs) bands (ev): -13.8341 -13.8341 -13.8289 -13.8289 -13.2433 -13.2433 -13.1754 -13.1754 -3.7084 -3.7084 -3.2363 -3.2363 -1.3621 -1.3621 -0.4045 -0.4045 0.6937 0.6937 1.2408 1.2408 2.4928 2.4928 3.4181 3.4181 4.1853 4.1853 4.2876 4.2876 4.5522 4.5522 4.7560 4.7560 8.0668 8.0668 8.4098 8.4098 10.3067 10.3067 10.5265 10.5265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4967 0.1238 ( 1783 PWs) bands (ev): -13.7888 -13.7888 -13.7724 -13.7724 -13.3007 -13.3007 -13.2454 -13.2454 -3.4958 -3.4958 -3.0612 -3.0612 -1.5568 -1.5568 -0.7709 -0.7709 0.8076 0.8076 1.2550 1.2550 2.4781 2.4781 3.0638 3.0638 4.0070 4.0070 4.3076 4.3076 4.8973 4.8973 5.0001 5.0001 8.2840 8.2840 8.5423 8.5423 10.2948 10.2948 10.4914 10.4914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4967-0.2476 ( 1788 PWs) bands (ev): -13.7136 -13.7136 -13.7135 -13.7135 -13.3528 -13.3528 -13.3527 -13.3527 -3.0624 -3.0624 -3.0610 -3.0610 -1.4663 -1.4663 -1.4629 -1.4629 1.0939 1.0939 1.1008 1.1008 2.6028 2.6028 2.6035 2.6035 4.1505 4.1505 4.1550 4.1550 5.1374 5.1374 5.1463 5.1463 8.6297 8.6297 8.6324 8.6324 10.2859 10.2859 10.2871 10.2871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3717 0.0000 ( 1778 PWs) bands (ev): -14.5405 -14.5405 -13.6057 -13.6057 -13.1464 -13.1464 -13.0081 -13.0081 -3.4754 -3.4754 -3.0228 -3.0228 -0.7999 -0.7999 -0.6167 -0.6167 0.9538 0.9538 1.1463 1.1463 2.2991 2.2991 2.9812 2.9812 4.0201 4.0201 4.6086 4.6086 4.9736 4.9736 5.0228 5.0228 7.8486 7.8486 8.3883 8.3883 10.0424 10.0424 10.2203 10.2203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3717 0.1238 ( 1776 PWs) bands (ev): -14.4397 -14.4397 -13.8136 -13.8136 -13.0723 -13.0723 -12.9902 -12.9902 -3.2650 -3.2650 -2.8456 -2.8456 -1.1317 -1.1317 -0.8873 -0.8873 1.0299 1.0299 1.2359 1.2359 2.2763 2.2763 2.7251 2.7251 4.1201 4.1201 4.6405 4.6405 4.8762 4.8762 5.2802 5.2802 8.1108 8.1108 8.5433 8.5433 10.0444 10.0444 10.2717 10.2717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3717-0.2476 ( 1788 PWs) bands (ev): -14.1657 -14.1657 -14.1656 -14.1656 -12.9999 -12.9999 -12.9998 -12.9998 -2.8173 -2.8173 -2.8164 -2.8164 -1.3462 -1.3462 -1.3431 -1.3431 1.2133 1.2133 1.2208 1.2208 2.3620 2.3620 2.3648 2.3648 4.3624 4.3624 4.3704 4.3704 5.2134 5.2134 5.2234 5.2234 8.5780 8.5780 8.5804 8.5804 10.1829 10.1829 10.1848 10.1848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2466 0.0000 ( 1781 PWs) bands (ev): -15.1572 -15.1572 -13.8567 -13.8567 -13.2519 -13.2519 -12.5436 -12.5436 -2.9365 -2.9365 -2.5478 -2.5478 -0.3289 -0.3289 -0.2108 -0.2108 0.9653 0.9653 1.3893 1.3893 2.5361 2.5361 2.7804 2.7804 3.7760 3.7760 4.4239 4.4239 5.3500 5.3500 5.4343 5.4343 7.4633 7.4633 8.8101 8.8101 8.9952 8.9952 9.6213 9.6213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2466 0.1238 ( 1783 PWs) bands (ev): -15.0344 -15.0344 -14.2043 -14.2043 -12.9889 -12.9889 -12.5782 -12.5782 -2.8399 -2.8399 -2.3641 -2.3641 -0.7497 -0.7497 -0.2449 -0.2449 1.0381 1.0381 1.4824 1.4824 2.3545 2.3545 2.4597 2.4597 4.1396 4.1396 4.6952 4.6952 5.0870 5.0870 5.4338 5.4338 7.8515 7.8515 8.8717 8.8717 9.1102 9.1102 9.6981 9.6981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2466-0.2476 ( 1774 PWs) bands (ev): -14.6894 -14.6894 -14.6894 -14.6894 -12.7118 -12.7118 -12.7117 -12.7117 -2.4773 -2.4773 -2.4766 -2.4766 -0.7166 -0.7166 -0.7142 -0.7142 1.3406 1.3406 1.3475 1.3475 2.2166 2.2166 2.2204 2.2204 4.6527 4.6527 4.6620 4.6620 5.1442 5.1442 5.1540 5.1540 8.5798 8.5798 8.5808 8.5808 9.5096 9.5096 9.5114 9.5114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1216 0.0000 ( 1789 PWs) bands (ev): -15.5632 -15.5632 -14.0767 -14.0767 -13.3905 -13.3905 -12.2735 -12.2735 -2.3387 -2.3387 -2.1932 -2.1932 -0.2326 -0.2326 -0.0446 -0.0446 1.4968 1.4968 2.2103 2.2103 2.7373 2.7373 3.1794 3.1794 3.7964 3.7964 4.0619 4.0619 5.1334 5.1334 5.5861 5.5861 7.3938 7.3938 7.7661 7.7661 8.6015 8.6015 9.0812 9.0812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1216 0.1238 ( 1774 PWs) bands (ev): -15.4294 -15.4294 -14.4976 -14.4976 -13.0162 -13.0162 -12.3466 -12.3466 -2.4107 -2.4107 -1.9727 -1.9727 -0.5213 -0.5213 0.1104 0.1104 1.6392 1.6392 2.1156 2.1156 2.4220 2.4220 2.6594 2.6594 4.3246 4.3246 4.3428 4.3428 5.0394 5.0394 5.4212 5.4212 7.8837 7.8837 7.8937 7.8937 8.4793 8.4793 9.4219 9.4219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1216-0.2476 ( 1772 PWs) bands (ev): -15.0491 -15.0491 -15.0491 -15.0491 -12.5889 -12.5889 -12.5889 -12.5889 -2.1702 -2.1702 -2.1702 -2.1702 -0.2349 -0.2349 -0.2349 -0.2349 2.0473 2.0473 2.0473 2.0473 2.1193 2.1193 2.1193 2.1193 4.7418 4.7418 4.7418 4.7418 4.9723 4.9723 4.9723 4.9723 8.1866 8.1866 8.1866 8.1866 8.9569 8.9569 8.9569 8.9569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0069-0.0000 ( 1783 PWs) bands (ev): -15.2780 -15.2780 -13.9085 -13.9085 -13.3321 -13.3321 -12.5120 -12.5120 -2.7132 -2.7132 -2.6225 -2.6225 -0.6163 -0.6163 -0.2289 -0.2289 1.6490 1.6490 1.7284 1.7284 2.7715 2.7715 3.7780 3.7780 4.0949 4.0949 4.2828 4.2828 4.6786 4.6786 5.0116 5.0116 7.0307 7.0307 8.5370 8.5370 8.8342 8.8342 9.7361 9.7361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0069 0.1238 ( 1784 PWs) bands (ev): -15.1520 -15.1520 -14.2887 -14.2887 -13.0282 -13.0282 -12.5544 -12.5544 -2.7931 -2.7931 -2.3435 -2.3435 -0.8700 -0.8700 -0.0668 -0.0668 1.3324 1.3324 1.6348 1.6348 2.9035 2.9035 3.6270 3.6270 3.8930 3.8930 4.3458 4.3458 4.8822 4.8822 5.1132 5.1132 7.4320 7.4320 8.4806 8.4806 9.0096 9.0096 9.8707 9.8707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0069-0.2476 ( 1770 PWs) bands (ev): -14.7962 -14.7962 -14.7961 -14.7961 -12.7119 -12.7119 -12.7118 -12.7118 -2.5252 -2.5252 -2.5237 -2.5237 -0.5032 -0.5032 -0.4998 -0.4998 1.3290 1.3290 1.3363 1.3363 3.2233 3.2233 3.2237 3.2237 4.0857 4.0857 4.0906 4.0906 5.1337 5.1337 5.1410 5.1410 8.1132 8.1132 8.1137 8.1137 9.5686 9.5686 9.5690 9.5690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1320-0.0000 ( 1789 PWs) bands (ev): -15.1338 -15.1338 -13.7943 -13.7943 -13.3081 -13.3081 -12.5536 -12.5536 -3.2023 -3.2023 -2.2265 -2.2265 -0.7870 -0.7870 -0.6156 -0.6156 1.2036 1.2036 1.9551 1.9551 3.0417 3.0417 3.1799 3.1799 3.3397 3.3397 4.3014 4.3014 4.8643 4.8643 5.0130 5.0130 7.7311 7.7311 8.7994 8.7994 8.8269 8.8269 9.9374 9.9374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1320 0.1238 ( 1786 PWs) bands (ev): -15.0111 -15.0111 -14.1725 -14.1725 -13.0125 -13.0125 -12.5884 -12.5884 -3.1047 -3.1047 -2.2549 -2.2549 -1.0552 -1.0552 -0.1409 -0.1409 1.0344 1.0344 1.6954 1.6954 2.5072 2.5072 3.1343 3.1343 3.9240 3.9240 4.3948 4.3948 4.8419 4.8419 4.9091 4.9091 8.0555 8.0555 8.8091 8.8091 9.0711 9.0711 10.0406 10.0406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1320-0.2476 ( 1780 PWs) bands (ev): -14.6654 -14.6654 -14.6653 -14.6653 -12.7244 -12.7244 -12.7243 -12.7243 -2.7247 -2.7247 -2.7224 -2.7224 -0.4621 -0.4621 -0.4590 -0.4590 1.1232 1.1232 1.1285 1.1285 2.7562 2.7562 2.7634 2.7634 4.3370 4.3370 4.3402 4.3402 4.8084 4.8084 4.8133 4.8133 8.5843 8.5843 8.5853 8.5853 9.7180 9.7180 9.7190 9.7190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2570-0.0000 ( 1794 PWs) bands (ev): -14.7494 -14.7494 -13.5479 -13.5479 -13.2123 -13.2123 -12.7059 -12.7059 -3.7879 -3.7879 -1.6985 -1.6985 -1.6255 -1.6255 -0.5999 -0.5999 0.3159 0.3159 1.3324 1.3324 2.6164 2.6164 3.1470 3.1470 3.2504 3.2504 4.2981 4.2981 4.5177 4.5177 4.9692 4.9692 8.6842 8.6842 9.1263 9.1263 9.2480 9.2480 10.3892 10.3892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2570 0.1238 ( 1788 PWs) bands (ev): -14.6373 -14.6373 -13.8862 -13.8862 -12.9766 -12.9766 -12.7176 -12.7176 -3.6212 -3.6212 -2.3118 -2.3118 -1.2817 -1.2817 -0.1677 -0.1677 0.4773 0.4773 1.2489 1.2489 1.9647 1.9647 2.3878 2.3878 4.0406 4.0406 4.3272 4.3272 4.4874 4.4874 5.0508 5.0508 9.0255 9.0255 9.2201 9.2201 9.4096 9.4096 10.4512 10.4512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2570-0.2476 ( 1798 PWs) bands (ev): -14.3244 -14.3244 -14.3243 -14.3243 -12.7857 -12.7857 -12.7856 -12.7856 -3.1067 -3.1067 -3.1044 -3.1044 -0.4743 -0.4743 -0.4709 -0.4709 0.8787 0.8787 0.8819 0.8819 1.8507 1.8507 1.8587 1.8587 4.1106 4.1106 4.1133 4.1133 4.9613 4.9613 4.9653 4.9653 9.3982 9.3982 9.3984 9.3984 9.8612 9.8612 9.8632 9.8632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3821-0.0000 ( 1788 PWs) bands (ev): -14.1984 -14.1984 -13.2906 -13.2906 -13.1313 -13.1313 -13.0143 -13.0143 -4.1533 -4.1533 -2.4774 -2.4774 -1.2269 -1.2269 -0.9120 -0.9120 0.1754 0.1754 0.4187 0.4187 2.4048 2.4048 3.3285 3.3285 3.4784 3.4784 3.9885 3.9885 4.4493 4.4493 4.4651 4.4651 8.7472 8.7472 9.4565 9.4565 10.0624 10.0624 10.6684 10.6684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3821 0.1238 ( 1786 PWs) bands (ev): -14.1062 -14.1062 -13.5260 -13.5260 -13.0344 -13.0344 -12.9814 -12.9814 -3.9694 -3.9694 -2.7836 -2.7836 -1.2567 -1.2567 -0.4231 -0.4231 0.1076 0.1076 0.5887 0.5887 2.1309 2.1309 2.3091 2.3091 3.6950 3.6950 3.8052 3.8052 4.8057 4.8057 4.8795 4.8795 9.0364 9.0364 9.6299 9.6299 10.0905 10.0905 10.5780 10.5780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3821-0.2476 ( 1804 PWs) bands (ev): -13.8557 -13.8557 -13.8556 -13.8556 -12.9751 -12.9751 -12.9750 -12.9750 -3.4530 -3.4530 -3.4513 -3.4513 -0.6763 -0.6763 -0.6710 -0.6710 0.4857 0.4857 0.4923 0.4923 1.8037 1.8037 1.8082 1.8082 3.6438 3.6438 3.6442 3.6442 5.0973 5.0973 5.1026 5.1026 9.6183 9.6183 9.6225 9.6225 10.2132 10.2132 10.2142 10.2142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4933 0.0000 ( 1777 PWs) bands (ev): -13.6251 -13.6251 -13.6242 -13.6242 -13.1392 -13.1392 -13.0109 -13.0109 -4.1380 -4.1380 -2.8906 -2.8906 -1.5513 -1.5513 -0.6543 -0.6543 -0.0424 -0.0424 0.7423 0.7423 2.0667 2.0667 2.7621 2.7621 3.7314 3.7314 4.0184 4.0184 4.1026 4.1026 4.9156 4.9156 8.6478 8.6478 9.3792 9.3792 10.5947 10.5947 10.6808 10.6808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4933 0.1238 ( 1794 PWs) bands (ev): -13.5920 -13.5920 -13.5592 -13.5592 -13.1879 -13.1879 -13.0816 -13.0816 -3.9451 -3.9451 -3.0007 -3.0007 -1.5303 -1.5303 -0.7169 -0.7169 0.2467 0.2467 0.6401 0.6401 1.7197 1.7197 2.5133 2.5133 3.7022 3.7022 3.7705 3.7705 4.4680 4.4680 5.1715 5.1715 8.9585 8.9585 9.5255 9.5255 10.5372 10.5372 10.6113 10.6113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4933-0.2476 ( 1806 PWs) bands (ev): -13.5118 -13.5118 -13.5117 -13.5117 -13.2092 -13.2092 -13.2091 -13.2091 -3.4627 -3.4627 -3.4616 -3.4616 -1.1032 -1.1032 -1.0994 -1.0994 0.5198 0.5198 0.5259 0.5259 1.7982 1.7982 1.7986 1.7986 3.7281 3.7281 3.7317 3.7317 5.0075 5.0075 5.0142 5.0142 9.5469 9.5469 9.5515 9.5515 10.3926 10.3926 10.3938 10.3938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3682 0.0000 ( 1787 PWs) bands (ev): -14.2375 -14.2375 -13.4567 -13.4567 -12.9883 -12.9883 -12.9748 -12.9748 -3.7957 -3.7957 -2.8804 -2.8804 -1.2732 -1.2732 -0.7493 -0.7493 0.4056 0.4056 1.0138 1.0138 1.9478 1.9478 2.0830 2.0830 3.2611 3.2611 4.3474 4.3474 4.6818 4.6818 5.4394 5.4394 8.5560 8.5560 9.0098 9.0098 10.3106 10.3106 10.6201 10.6201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3682 0.1238 ( 1794 PWs) bands (ev): -14.1466 -14.1466 -13.6097 -13.6097 -12.9888 -12.9888 -12.9291 -12.9291 -3.5898 -3.5898 -2.8584 -2.8584 -1.3536 -1.3536 -0.7321 -0.7321 0.2142 0.2142 0.7597 0.7597 1.6443 1.6443 2.3763 2.3763 3.6974 3.6974 4.4101 4.4101 4.4739 4.4739 5.3398 5.3398 8.9187 8.9187 9.2085 9.2085 10.3841 10.3841 10.5547 10.5547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3682-0.2476 ( 1790 PWs) bands (ev): -13.9043 -13.9043 -13.9043 -13.9043 -12.9413 -12.9413 -12.9412 -12.9412 -3.1265 -3.1265 -3.1260 -3.1260 -1.0910 -1.0910 -1.0881 -1.0881 0.2595 0.2595 0.2637 0.2637 2.0361 2.0361 2.0365 2.0365 4.2115 4.2115 4.2186 4.2186 4.8420 4.8420 4.8503 4.8503 9.4465 9.4465 9.4499 9.4499 10.3762 10.3762 10.3771 10.3771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2432 0.0000 ( 1795 PWs) bands (ev): -14.7889 -14.7889 -13.6700 -13.6700 -13.1043 -13.1043 -12.6824 -12.6824 -3.3237 -3.3237 -2.6697 -2.6697 -0.6835 -0.6835 -0.1790 -0.1790 0.1839 0.1839 1.5721 1.5721 1.6120 1.6120 2.3063 2.3063 3.2258 3.2258 4.6088 4.6088 5.1837 5.1837 5.6646 5.6646 8.3924 8.3924 8.6997 8.6997 9.5479 9.5479 10.1164 10.1164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2432 0.1238 ( 1774 PWs) bands (ev): -14.6769 -14.6769 -13.9465 -13.9465 -12.9332 -12.9332 -12.6947 -12.6947 -3.1280 -3.1280 -2.5686 -2.5686 -0.8762 -0.8762 -0.2665 -0.2665 -0.0150 -0.0150 1.1371 1.1371 1.7903 1.7903 2.3676 2.3676 3.7894 3.7894 4.6495 4.6495 5.0701 5.0701 5.3979 5.3979 8.6844 8.6844 9.0531 9.0531 9.6390 9.6390 10.0384 10.0384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2432-0.2476 ( 1772 PWs) bands (ev): -14.3666 -14.3666 -14.3666 -14.3666 -12.7618 -12.7618 -12.7618 -12.7618 -2.6885 -2.6885 -2.6885 -2.6885 -0.8691 -0.8691 -0.8691 -0.8691 0.4547 0.4547 0.4547 0.4547 2.1722 2.1722 2.1722 2.1722 4.6923 4.6923 4.6923 4.6923 4.8398 4.8398 4.8398 4.8398 9.2936 9.2936 9.2936 9.2936 9.8449 9.8449 9.8449 9.8449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1181-0.0000 ( 1781 PWs) bands (ev): -15.1572 -15.1572 -13.8567 -13.8567 -13.2519 -13.2519 -12.5436 -12.5436 -2.9365 -2.9365 -2.5478 -2.5478 -0.3289 -0.3289 -0.2108 -0.2108 0.9653 0.9653 1.3893 1.3893 2.5361 2.5361 2.7804 2.7804 3.7760 3.7760 4.4239 4.4239 5.3500 5.3500 5.4343 5.4343 7.4633 7.4633 8.8101 8.8101 8.9952 8.9952 9.6213 9.6213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1181 0.1238 ( 1783 PWs) bands (ev): -15.0344 -15.0344 -14.2043 -14.2043 -12.9889 -12.9889 -12.5782 -12.5782 -2.8399 -2.8399 -2.3641 -2.3641 -0.7497 -0.7497 -0.2449 -0.2449 1.0381 1.0381 1.4824 1.4824 2.3545 2.3545 2.4597 2.4597 4.1396 4.1396 4.6952 4.6952 5.0870 5.0870 5.4338 5.4338 7.8515 7.8515 8.8717 8.8717 9.1102 9.1102 9.6981 9.6981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1181-0.2476 ( 1774 PWs) bands (ev): -14.6894 -14.6894 -14.6894 -14.6894 -12.7118 -12.7118 -12.7117 -12.7117 -2.4773 -2.4773 -2.4766 -2.4766 -0.7166 -0.7166 -0.7142 -0.7142 1.3406 1.3406 1.3475 1.3475 2.2166 2.2166 2.2204 2.2204 4.6527 4.6527 4.6620 4.6620 5.1442 5.1442 5.1540 5.1540 8.5798 8.5798 8.5808 8.5808 9.5096 9.5096 9.5114 9.5114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0104-0.0000 ( 1768 PWs) bands (ev): -14.6402 -14.6402 -13.6383 -13.6383 -13.2362 -13.2362 -13.0381 -13.0381 -3.2706 -3.2706 -3.2205 -3.2205 -1.0294 -1.0294 -0.2554 -0.2554 0.9993 0.9993 1.4968 1.4968 3.0369 3.0369 3.8285 3.8285 4.2883 4.2883 4.3101 4.3101 4.3484 4.3484 5.1526 5.1526 7.1652 7.1652 8.2683 8.2683 9.8875 9.8875 10.3079 10.3079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0104 0.1238 ( 1781 PWs) bands (ev): -14.5361 -14.5361 -13.8766 -13.8766 -13.1292 -13.1292 -13.0246 -13.0246 -3.2202 -3.2202 -2.8812 -2.8812 -1.3089 -1.3089 -0.5386 -0.5386 1.0274 1.0274 1.4290 1.4290 3.1649 3.1649 3.8376 3.8376 3.8705 3.8705 4.2045 4.2045 4.8182 4.8182 5.1799 5.1799 7.5164 7.5164 8.3149 8.3149 9.9535 9.9535 10.2963 10.2963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0104-0.2476 ( 1778 PWs) bands (ev): -14.2514 -14.2514 -14.2513 -14.2513 -13.0387 -13.0387 -13.0386 -13.0386 -2.8451 -2.8451 -2.8436 -2.8436 -1.2282 -1.2282 -1.2247 -1.2247 1.2211 1.2211 1.2281 1.2281 3.4624 3.4624 3.4636 3.4636 4.0009 4.0009 4.0056 4.0056 5.1165 5.1165 5.1257 5.1257 8.1313 8.1313 8.1325 8.1325 10.1549 10.1549 10.1553 10.1553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1354-0.0000 ( 1786 PWs) bands (ev): -14.5155 -14.5155 -13.5230 -13.5230 -13.2219 -13.2219 -13.0267 -13.0267 -3.5843 -3.5843 -2.9529 -2.9529 -1.3164 -1.3164 -0.2790 -0.2790 0.8278 0.8278 1.2658 1.2658 2.9269 2.9269 3.4914 3.4914 3.6335 3.6335 4.0009 4.0009 4.7855 4.7855 4.8473 4.8473 7.8723 7.8723 8.8366 8.8366 9.8303 9.8303 10.4136 10.4136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1354 0.1238 ( 1789 PWs) bands (ev): -14.4143 -14.4143 -13.7702 -13.7702 -13.1051 -13.1051 -13.0106 -13.0106 -3.4542 -3.4542 -2.8404 -2.8404 -1.4174 -1.4174 -0.2663 -0.2663 0.5472 0.5472 1.2714 1.2714 2.8520 2.8520 2.9340 2.9340 4.0464 4.0464 4.2524 4.2524 4.6524 4.6524 5.0174 5.0174 8.1628 8.1628 8.8819 8.8819 9.9342 9.9342 10.3423 10.3423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1354-0.2476 ( 1778 PWs) bands (ev): -14.1375 -14.1375 -14.1374 -14.1374 -13.0192 -13.0192 -13.0191 -13.0191 -3.0714 -3.0714 -3.0696 -3.0696 -0.9519 -0.9519 -0.9478 -0.9478 0.8374 0.8374 0.8441 0.8441 2.8250 2.8250 2.8303 2.8303 4.1635 4.1635 4.1637 4.1637 4.9531 4.9531 4.9603 4.9603 8.7024 8.7024 8.7040 8.7040 10.1594 10.1594 10.1607 10.1607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2605-0.0000 ( 1788 PWs) bands (ev): -14.1984 -14.1984 -13.2906 -13.2906 -13.1313 -13.1313 -13.0143 -13.0143 -4.1533 -4.1533 -2.4774 -2.4774 -1.2269 -1.2269 -0.9120 -0.9120 0.1754 0.1754 0.4187 0.4187 2.4048 2.4048 3.3285 3.3285 3.4784 3.4784 3.9885 3.9885 4.4493 4.4493 4.4651 4.4651 8.7472 8.7472 9.4565 9.4565 10.0624 10.0624 10.6684 10.6684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2605 0.1238 ( 1786 PWs) bands (ev): -14.1062 -14.1062 -13.5260 -13.5260 -13.0344 -13.0344 -12.9814 -12.9814 -3.9694 -3.9694 -2.7836 -2.7836 -1.2567 -1.2567 -0.4231 -0.4231 0.1076 0.1076 0.5887 0.5887 2.1309 2.1309 2.3091 2.3091 3.6950 3.6950 3.8052 3.8052 4.8057 4.8057 4.8795 4.8795 9.0364 9.0364 9.6299 9.6299 10.0905 10.0905 10.5780 10.5780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2605-0.2476 ( 1804 PWs) bands (ev): -13.8557 -13.8557 -13.8556 -13.8556 -12.9751 -12.9751 -12.9750 -12.9750 -3.4530 -3.4530 -3.4513 -3.4513 -0.6763 -0.6763 -0.6710 -0.6710 0.4857 0.4857 0.4923 0.4923 1.8037 1.8037 1.8082 1.8082 3.6438 3.6438 3.6442 3.6442 5.0973 5.0973 5.1026 5.1026 9.6183 9.6183 9.6225 9.6225 10.2132 10.2132 10.2142 10.2142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3855-0.0000 ( 1794 PWs) bands (ev): -13.7770 -13.7770 -13.1128 -13.1128 -13.0420 -13.0420 -13.0218 -13.0218 -4.6148 -4.6148 -2.2820 -2.2820 -1.1650 -1.1650 -1.1212 -1.1212 -0.7993 -0.7993 -0.0646 -0.0646 2.3242 2.3242 3.0583 3.0583 3.3080 3.3080 3.6769 3.6769 3.7051 3.7051 4.9058 4.9058 8.8139 8.8139 9.6094 9.6094 10.7208 10.7208 10.9841 10.9841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3855 0.1238 ( 1792 PWs) bands (ev): -13.7004 -13.7004 -13.2390 -13.2390 -13.0756 -13.0756 -12.9534 -12.9534 -4.4101 -4.4101 -2.9667 -2.9667 -0.8913 -0.8913 -0.8284 -0.8284 -0.3448 -0.3448 -0.0207 -0.0207 2.0468 2.0468 2.3891 2.3891 2.8953 2.8953 3.5261 3.5261 4.2163 4.2163 5.1450 5.1450 9.1857 9.1857 9.9167 9.9167 10.6651 10.6651 10.8748 10.8749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3855-0.2476 ( 1796 PWs) bands (ev): -13.4963 -13.4963 -13.4962 -13.4962 -12.9954 -12.9954 -12.9953 -12.9953 -3.8271 -3.8271 -3.8259 -3.8259 -0.6884 -0.6884 -0.6827 -0.6827 0.1900 0.1900 0.1965 0.1965 1.6436 1.6436 1.6462 1.6462 3.0417 3.0417 3.0430 3.0430 4.9106 4.9106 4.9157 4.9157 10.0520 10.0520 10.0587 10.0587 10.4397 10.4397 10.4398 10.4398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4898 0.0000 ( 1796 PWs) bands (ev): -13.3989 -13.3989 -13.3862 -13.3862 -13.0281 -13.0281 -12.8563 -12.8563 -4.6695 -4.6695 -2.5960 -2.5960 -1.4214 -1.4214 -1.3901 -1.3901 -0.4413 -0.4413 0.2285 0.2285 2.1958 2.1958 2.3266 2.3266 2.9664 2.9664 3.3502 3.3502 4.0112 4.0112 5.4058 5.4058 8.5691 8.5691 9.6770 9.6770 10.9519 10.9519 11.1774 11.1775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4898 0.1238 ( 1801 PWs) bands (ev): -13.3701 -13.3701 -13.3152 -13.3152 -13.0753 -13.0753 -12.9257 -12.9257 -4.4670 -4.4670 -3.1278 -3.1278 -1.2720 -1.2720 -1.0049 -1.0049 -0.1456 -0.1456 0.0430 0.0430 1.7617 1.7617 2.3644 2.3644 2.9761 2.9761 3.5273 3.5273 3.7483 3.7483 5.2563 5.2563 9.0855 9.0855 9.9613 9.9613 10.8456 10.8456 11.0603 11.0603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4898-0.2476 ( 1804 PWs) bands (ev): -13.2787 -13.2787 -13.2786 -13.2786 -13.0729 -13.0729 -13.0728 -13.0728 -3.9060 -3.9060 -3.9054 -3.9054 -0.9093 -0.9093 -0.9060 -0.9060 0.0164 0.0164 0.0204 0.0204 1.7638 1.7638 1.7638 1.7638 3.1570 3.1570 3.1605 3.1605 4.5509 4.5509 4.5555 4.5555 10.0509 10.0509 10.0544 10.0544 10.6533 10.6533 10.6552 10.6552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3648 0.0000 ( 1792 PWs) bands (ev): -13.8085 -13.8085 -13.2980 -13.2980 -13.0107 -13.0107 -12.8557 -12.8557 -4.3033 -4.3033 -2.7752 -2.7752 -1.4507 -1.4507 -1.3247 -1.3247 0.1748 0.1748 0.5492 0.5492 2.0170 2.0170 2.0465 2.0465 2.6878 2.6878 3.7174 3.7174 4.3517 4.3517 5.6454 5.6454 8.4650 8.4650 9.6193 9.6193 10.6962 10.6962 11.2016 11.2016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3648 0.1238 ( 1802 PWs) bands (ev): -13.7357 -13.7357 -13.3615 -13.3615 -13.0154 -13.0154 -12.8781 -12.8781 -4.1086 -4.1086 -3.0344 -3.0344 -1.2146 -1.2146 -1.1501 -1.1501 0.0703 0.0703 0.1841 0.1841 1.5345 1.5345 2.3407 2.3407 3.3094 3.3094 3.7506 3.7506 4.0837 4.0837 5.2923 5.2923 9.0128 9.0128 9.8314 9.8314 10.7855 10.7855 10.7939 10.7939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3648-0.2476 ( 1816 PWs) bands (ev): -13.5507 -13.5507 -13.5507 -13.5507 -12.9535 -12.9535 -12.9535 -12.9535 -3.6065 -3.6065 -3.6065 -3.6065 -0.6498 -0.6498 -0.6498 -0.6498 -0.4935 -0.4935 -0.4935 -0.4935 1.9241 1.9241 1.9241 1.9241 3.8415 3.8415 3.8415 3.8415 4.3936 4.3936 4.3936 4.3936 9.8884 9.8884 9.8884 9.8884 10.6561 10.6561 10.6561 10.6561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2397-0.0000 ( 1787 PWs) bands (ev): -14.2375 -14.2375 -13.4567 -13.4567 -12.9883 -12.9883 -12.9748 -12.9748 -3.7957 -3.7957 -2.8804 -2.8804 -1.2732 -1.2732 -0.7493 -0.7493 0.4056 0.4056 1.0138 1.0138 1.9478 1.9478 2.0830 2.0830 3.2611 3.2611 4.3474 4.3474 4.6818 4.6818 5.4394 5.4394 8.5560 8.5560 9.0098 9.0098 10.3106 10.3106 10.6201 10.6201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2397 0.1238 ( 1794 PWs) bands (ev): -14.1466 -14.1466 -13.6097 -13.6097 -12.9888 -12.9888 -12.9291 -12.9291 -3.5898 -3.5898 -2.8584 -2.8584 -1.3536 -1.3536 -0.7321 -0.7321 0.2142 0.2142 0.7597 0.7597 1.6443 1.6443 2.3763 2.3763 3.6974 3.6974 4.4101 4.4101 4.4739 4.4739 5.3398 5.3398 8.9187 8.9187 9.2085 9.2085 10.3841 10.3841 10.5547 10.5547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2397-0.2476 ( 1790 PWs) bands (ev): -13.9043 -13.9043 -13.9043 -13.9043 -12.9413 -12.9413 -12.9412 -12.9412 -3.1265 -3.1265 -3.1260 -3.1260 -1.0910 -1.0910 -1.0881 -1.0881 0.2595 0.2595 0.2637 0.2637 2.0361 2.0361 2.0365 2.0365 4.2115 4.2115 4.2186 4.2186 4.8420 4.8420 4.8503 4.8503 9.4465 9.4465 9.4499 9.4499 10.3762 10.3762 10.3771 10.3771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1147-0.0000 ( 1778 PWs) bands (ev): -14.5405 -14.5405 -13.6057 -13.6057 -13.1464 -13.1464 -13.0081 -13.0081 -3.4754 -3.4754 -3.0228 -3.0228 -0.7999 -0.7999 -0.6167 -0.6167 0.9538 0.9538 1.1463 1.1463 2.2991 2.2991 2.9812 2.9812 4.0201 4.0201 4.6086 4.6086 4.9736 4.9736 5.0228 5.0228 7.8486 7.8486 8.3883 8.3883 10.0424 10.0424 10.2203 10.2203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1147 0.1238 ( 1776 PWs) bands (ev): -14.4397 -14.4397 -13.8136 -13.8136 -13.0723 -13.0723 -12.9902 -12.9902 -3.2650 -3.2650 -2.8456 -2.8456 -1.1317 -1.1317 -0.8873 -0.8873 1.0299 1.0299 1.2359 1.2359 2.2763 2.2763 2.7251 2.7251 4.1201 4.1201 4.6405 4.6405 4.8762 4.8762 5.2802 5.2802 8.1108 8.1108 8.5433 8.5433 10.0444 10.0444 10.2717 10.2717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1147-0.2476 ( 1788 PWs) bands (ev): -14.1657 -14.1657 -14.1656 -14.1656 -12.9999 -12.9999 -12.9998 -12.9998 -2.8173 -2.8173 -2.8164 -2.8164 -1.3462 -1.3462 -1.3431 -1.3431 1.2133 1.2133 1.2208 1.2208 2.3620 2.3620 2.3648 2.3648 4.3624 4.3624 4.3704 4.3704 5.2134 5.2134 5.2234 5.2234 8.5780 8.5780 8.5804 8.5804 10.1829 10.1829 10.1848 10.1848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0138 0.0000 ( 1754 PWs) bands (ev): -13.9116 -13.9116 -13.9116 -13.9116 -13.2644 -13.2644 -13.2644 -13.2644 -3.4856 -3.4856 -3.4856 -3.4856 -0.8209 -0.8209 -0.8209 -0.8209 1.2028 1.2028 1.2028 1.2028 3.4411 3.4411 3.4411 3.4411 4.2801 4.2801 4.2801 4.2801 4.8282 4.8282 4.8282 4.8282 7.6588 7.6588 7.6588 7.6588 10.3877 10.3877 10.3877 10.3877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0138 0.1238 ( 1784 PWs) bands (ev): -13.8598 -13.8598 -13.8597 -13.8597 -13.3299 -13.3299 -13.3299 -13.3299 -3.2481 -3.2481 -3.2476 -3.2476 -1.1768 -1.1768 -1.1746 -1.1746 1.2405 1.2405 1.2458 1.2458 3.5314 3.5314 3.5359 3.5359 4.0658 4.0658 4.0727 4.0727 4.9820 4.9820 4.9903 4.9903 7.8604 7.8604 7.8616 7.8616 10.3724 10.3724 10.3731 10.3731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0138-0.2476 ( 1780 PWs) bands (ev): -13.7912 -13.7912 -13.7911 -13.7911 -13.4121 -13.4121 -13.4119 -13.4119 -2.9087 -2.9087 -2.9074 -2.9074 -1.6218 -1.6218 -1.6184 -1.6184 1.2722 1.2722 1.2789 1.2789 3.7328 3.7328 3.7425 3.7425 3.7940 3.7940 3.7978 3.7978 5.0804 5.0804 5.0898 5.0898 8.1040 8.1040 8.1058 8.1058 10.2970 10.2970 10.2981 10.2981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1112 0.0000 ( 1782 PWs) bands (ev): -13.8341 -13.8341 -13.8289 -13.8289 -13.2433 -13.2433 -13.1754 -13.1754 -3.7084 -3.7084 -3.2363 -3.2363 -1.3621 -1.3621 -0.4045 -0.4045 0.6937 0.6937 1.2408 1.2408 2.4928 2.4928 3.4181 3.4181 4.1853 4.1853 4.2876 4.2876 4.5522 4.5522 4.7560 4.7560 8.0668 8.0668 8.4098 8.4098 10.3067 10.3067 10.5265 10.5265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1112 0.1238 ( 1783 PWs) bands (ev): -13.7888 -13.7888 -13.7724 -13.7724 -13.3007 -13.3007 -13.2454 -13.2454 -3.4958 -3.4958 -3.0612 -3.0612 -1.5568 -1.5568 -0.7709 -0.7709 0.8076 0.8076 1.2550 1.2550 2.4781 2.4781 3.0638 3.0638 4.0070 4.0070 4.3076 4.3076 4.8973 4.8973 5.0001 5.0001 8.2840 8.2840 8.5423 8.5423 10.2948 10.2948 10.4914 10.4914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1112-0.2476 ( 1788 PWs) bands (ev): -13.7136 -13.7136 -13.7135 -13.7135 -13.3528 -13.3528 -13.3527 -13.3527 -3.0624 -3.0624 -3.0610 -3.0610 -1.4663 -1.4663 -1.4629 -1.4629 1.0939 1.0939 1.1008 1.1008 2.6028 2.6028 2.6035 2.6035 4.1505 4.1505 4.1550 4.1550 5.1374 5.1374 5.1463 5.1463 8.6297 8.6297 8.6324 8.6324 10.2859 10.2859 10.2871 10.2871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2363 0.0000 ( 1777 PWs) bands (ev): -13.6251 -13.6251 -13.6242 -13.6242 -13.1392 -13.1392 -13.0109 -13.0109 -4.1380 -4.1380 -2.8906 -2.8906 -1.5513 -1.5513 -0.6543 -0.6543 -0.0424 -0.0424 0.7423 0.7423 2.0667 2.0667 2.7621 2.7621 3.7314 3.7314 4.0184 4.0184 4.1026 4.1026 4.9156 4.9156 8.6478 8.6478 9.3792 9.3792 10.5947 10.5947 10.6808 10.6808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2363 0.1238 ( 1794 PWs) bands (ev): -13.5920 -13.5920 -13.5592 -13.5592 -13.1879 -13.1879 -13.0816 -13.0816 -3.9451 -3.9451 -3.0007 -3.0007 -1.5303 -1.5303 -0.7169 -0.7169 0.2467 0.2467 0.6401 0.6401 1.7197 1.7197 2.5133 2.5133 3.7022 3.7022 3.7705 3.7705 4.4680 4.4680 5.1715 5.1715 8.9585 8.9585 9.5255 9.5255 10.5372 10.5372 10.6113 10.6113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2363-0.2476 ( 1806 PWs) bands (ev): -13.5118 -13.5118 -13.5117 -13.5117 -13.2092 -13.2092 -13.2091 -13.2091 -3.4627 -3.4627 -3.4616 -3.4616 -1.1032 -1.1032 -1.0994 -1.0994 0.5198 0.5198 0.5259 0.5259 1.7982 1.7982 1.7986 1.7986 3.7281 3.7281 3.7317 3.7317 5.0075 5.0075 5.0142 5.0142 9.5469 9.5469 9.5515 9.5515 10.3926 10.3926 10.3938 10.3938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3613 0.0000 ( 1796 PWs) bands (ev): -13.3989 -13.3989 -13.3862 -13.3862 -13.0281 -13.0281 -12.8563 -12.8563 -4.6695 -4.6695 -2.5960 -2.5960 -1.4214 -1.4214 -1.3901 -1.3901 -0.4413 -0.4413 0.2285 0.2285 2.1958 2.1958 2.3266 2.3266 2.9664 2.9664 3.3502 3.3502 4.0112 4.0112 5.4058 5.4058 8.5691 8.5691 9.6770 9.6770 10.9519 10.9519 11.1774 11.1775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3613 0.1238 ( 1801 PWs) bands (ev): -13.3701 -13.3701 -13.3152 -13.3152 -13.0753 -13.0753 -12.9257 -12.9257 -4.4670 -4.4670 -3.1278 -3.1278 -1.2720 -1.2720 -1.0049 -1.0049 -0.1456 -0.1456 0.0430 0.0430 1.7617 1.7617 2.3644 2.3644 2.9761 2.9761 3.5273 3.5273 3.7483 3.7483 5.2563 5.2563 9.0855 9.0855 9.9613 9.9613 10.8456 10.8456 11.0603 11.0603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3613-0.2476 ( 1804 PWs) bands (ev): -13.2787 -13.2787 -13.2786 -13.2786 -13.0729 -13.0729 -13.0728 -13.0728 -3.9060 -3.9060 -3.9054 -3.9054 -0.9093 -0.9093 -0.9060 -0.9060 0.0164 0.0164 0.0204 0.0204 1.7638 1.7638 1.7638 1.7638 3.1570 3.1570 3.1605 3.1605 4.5509 4.5509 4.5555 4.5555 10.0509 10.0509 10.0544 10.0544 10.6533 10.6533 10.6552 10.6552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5140 0.0000 ( 1784 PWs) bands (ev): -13.2958 -13.2958 -13.2752 -13.2752 -12.9843 -12.9843 -12.7959 -12.7959 -4.9049 -4.9049 -2.5051 -2.5051 -1.7229 -1.7229 -1.3804 -1.3804 -0.5108 -0.5108 0.1789 0.1789 1.9727 1.9727 2.4116 2.4116 2.4764 2.4764 3.1840 3.1840 4.0194 4.0194 5.6292 5.6292 8.4200 8.4200 9.6517 9.6517 11.0636 11.0636 11.4508 11.4508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5140 0.1238 ( 1796 PWs) bands (ev): -13.2682 -13.2682 -13.1941 -13.1941 -13.0391 -13.0391 -12.8647 -12.8647 -4.6951 -4.6951 -3.2218 -3.2218 -1.5450 -1.5450 -0.6189 -0.6189 -0.3036 -0.3036 -0.2482 -0.2482 2.1486 2.1486 2.2261 2.2261 2.5865 2.5865 3.1204 3.1204 3.6595 3.6595 5.2413 5.2413 9.0688 9.0688 10.0119 10.0119 10.9604 10.9604 11.1618 11.1618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5140-0.2476 ( 1804 PWs) bands (ev): -13.1622 -13.1622 -13.1622 -13.1622 -13.0283 -13.0283 -13.0283 -13.0283 -4.1001 -4.1001 -4.1001 -4.1001 -1.0353 -1.0353 -1.0353 -1.0353 0.0732 0.0732 0.0732 0.0732 1.8660 1.8660 1.8660 1.8660 2.8823 2.8823 2.8823 2.8823 4.2688 4.2688 4.2688 4.2688 10.1727 10.1727 10.1727 10.1727 10.7909 10.7909 10.7909 10.7909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.1359 ev ! total energy = -153.69002223 Ry Harris-Foulkes estimate = -153.69002224 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -20.14739028 Ry hartree contribution = 29.69199010 Ry xc contribution = -37.79508350 Ry ewald contribution = -125.43953856 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file CO2.save init_run : 1.34s CPU 1.72s WALL ( 1 calls) electrons : 65.04s CPU 71.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.22s CPU 1.40s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 58.04s CPU 64.17s WALL ( 15 calls) sum_band : 6.86s CPU 7.05s WALL ( 15 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.02s CPU 0.02s WALL ( 16 calls) newd : 0.06s CPU 0.07s WALL ( 16 calls) mix_rho : 0.02s CPU 0.02s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.15s WALL ( 3162 calls) cegterg : 56.88s CPU 58.43s WALL ( 1530 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.67s WALL ( 1530 calls) addusdens : 0.04s CPU 0.04s WALL ( 15 calls) Called by *egterg: h_psi : 29.46s CPU 30.73s WALL ( 6119 calls) s_psi : 1.08s CPU 1.01s WALL ( 6119 calls) g_psi : 0.09s CPU 0.07s WALL ( 4487 calls) cdiaghg : 22.66s CPU 22.86s WALL ( 6017 calls) cegterg:over : 1.56s CPU 1.66s WALL ( 4487 calls) cegterg:upda : 1.12s CPU 1.12s WALL ( 4487 calls) cegterg:last : 0.50s CPU 0.57s WALL ( 1581 calls) cdiaghg:chol : 1.22s CPU 1.17s WALL ( 6017 calls) cdiaghg:inve : 0.47s CPU 0.55s WALL ( 6017 calls) cdiaghg:para : 1.38s CPU 1.40s WALL ( 12034 calls) Called by h_psi: h_psi:vloc : 26.27s CPU 27.49s WALL ( 6119 calls) h_psi:vnl : 3.15s CPU 3.20s WALL ( 6119 calls) add_vuspsi : 1.20s CPU 1.28s WALL ( 6119 calls) General routines calbec : 2.60s CPU 2.56s WALL ( 7649 calls) fft : 0.04s CPU 0.06s WALL ( 480 calls) ffts : 0.01s CPU 0.01s WALL ( 124 calls) fftw : 29.67s CPU 30.98s WALL ( 785764 calls) interpolate : 0.03s CPU 0.02s WALL ( 124 calls) Parallel routines fft_scatter : 15.33s CPU 16.04s WALL ( 786368 calls) PWSCF : 1m 9.14s CPU 1m23.49s WALL This run was terminated on: 17:10:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=