Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:54:26 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 49 41 12 1211 909 156 Max 50 42 13 1214 919 161 Sum 1791 1477 463 43679 32933 5697 bravais-lattice index = 14 lattice parameter (alat) = 11.2207 a.u. unit-cell volume = 443.7638 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.220729 celldm(2)= 1.000000 celldm(3)= 0.572338 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.835935 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.835935 0.548828 0.000000 ) a(3) = ( 0.000000 0.000000 0.572338 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.523128 -0.000000 ) b(2) = ( 0.000000 1.822064 -0.000000 ) b(3) = ( 0.000000 0.000000 1.747221 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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) H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2861688 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2861688 ) 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= 100 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.2496030), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.4992059), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.7488089), wk = 0.0058309 k( 5) = ( 0.0000000 0.2602949 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.2602949 0.2496030), wk = 0.0116618 k( 7) = ( 0.0000000 0.2602949 0.4992059), wk = 0.0116618 k( 8) = ( 0.0000000 0.2602949 0.7488089), wk = 0.0116618 k( 9) = ( 0.0000000 0.5205897 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.5205897 0.2496030), wk = 0.0116618 k( 11) = ( 0.0000000 0.5205897 0.4992059), wk = 0.0116618 k( 12) = ( 0.0000000 0.5205897 0.7488089), wk = 0.0116618 k( 13) = ( 0.0000000 0.7808846 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.7808846 0.2496030), wk = 0.0116618 k( 15) = ( 0.0000000 0.7808846 0.4992059), wk = 0.0116618 k( 16) = ( 0.0000000 0.7808846 0.7488089), wk = 0.0116618 k( 17) = ( 0.1428571 0.2175896 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.2175896 0.2496030), wk = 0.0116618 k( 19) = ( 0.1428571 0.2175896 0.4992059), wk = 0.0116618 k( 20) = ( 0.1428571 0.2175896 0.7488089), wk = 0.0116618 k( 21) = ( 0.1428571 0.4778845 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.4778845 0.2496030), wk = 0.0116618 k( 23) = ( 0.1428571 0.4778845 0.4992059), wk = 0.0116618 k( 24) = ( 0.1428571 0.4778845 0.7488089), wk = 0.0116618 k( 25) = ( 0.1428571 0.7381794 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.7381794 0.2496030), wk = 0.0116618 k( 27) = ( 0.1428571 0.7381794 0.4992059), wk = 0.0116618 k( 28) = ( 0.1428571 0.7381794 0.7488089), wk = 0.0116618 k( 29) = ( 0.1428571 0.9984742 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.9984742 0.2496030), wk = 0.0116618 k( 31) = ( 0.1428571 0.9984742 0.4992059), wk = 0.0116618 k( 32) = ( 0.1428571 0.9984742 0.7488089), wk = 0.0116618 k( 33) = ( 0.1428571 -0.5632949 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.5632949 0.2496030), wk = 0.0116618 k( 35) = ( 0.1428571 -0.5632949 0.4992059), wk = 0.0116618 k( 36) = ( 0.1428571 -0.5632949 0.7488089), wk = 0.0116618 k( 37) = ( 0.1428571 -0.3030001 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.3030001 0.2496030), wk = 0.0116618 k( 39) = ( 0.1428571 -0.3030001 0.4992059), wk = 0.0116618 k( 40) = ( 0.1428571 -0.3030001 0.7488089), wk = 0.0116618 k( 41) = ( 0.1428571 -0.0427052 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.0427052 0.2496030), wk = 0.0116618 k( 43) = ( 0.1428571 -0.0427052 0.4992059), wk = 0.0116618 k( 44) = ( 0.1428571 -0.0427052 0.7488089), wk = 0.0116618 k( 45) = ( 0.2857143 0.4351793 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.4351793 0.2496030), wk = 0.0116618 k( 47) = ( 0.2857143 0.4351793 0.4992059), wk = 0.0116618 k( 48) = ( 0.2857143 0.4351793 0.7488089), wk = 0.0116618 k( 49) = ( 0.2857143 0.6954741 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.6954741 0.2496030), wk = 0.0116618 k( 51) = ( 0.2857143 0.6954741 0.4992059), wk = 0.0116618 k( 52) = ( 0.2857143 0.6954741 0.7488089), wk = 0.0116618 k( 53) = ( 0.2857143 0.9557690 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.9557690 0.2496030), wk = 0.0116618 k( 55) = ( 0.2857143 0.9557690 0.4992059), wk = 0.0116618 k( 56) = ( 0.2857143 0.9557690 0.7488089), wk = 0.0116618 k( 57) = ( 0.2857143 1.2160639 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 1.2160639 0.2496030), wk = 0.0116618 k( 59) = ( 0.2857143 1.2160639 0.4992059), wk = 0.0116618 k( 60) = ( 0.2857143 1.2160639 0.7488089), wk = 0.0116618 k( 61) = ( 0.2857143 -0.3457053 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.3457053 0.2496030), wk = 0.0116618 k( 63) = ( 0.2857143 -0.3457053 0.4992059), wk = 0.0116618 k( 64) = ( 0.2857143 -0.3457053 0.7488089), wk = 0.0116618 k( 65) = ( 0.2857143 -0.0854104 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.0854104 0.2496030), wk = 0.0116618 k( 67) = ( 0.2857143 -0.0854104 0.4992059), wk = 0.0116618 k( 68) = ( 0.2857143 -0.0854104 0.7488089), wk = 0.0116618 k( 69) = ( 0.2857143 0.1748844 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 0.1748844 0.2496030), wk = 0.0116618 k( 71) = ( 0.2857143 0.1748844 0.4992059), wk = 0.0116618 k( 72) = ( 0.2857143 0.1748844 0.7488089), wk = 0.0116618 k( 73) = ( 0.4285714 0.6527689 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.6527689 0.2496030), wk = 0.0116618 k( 75) = ( 0.4285714 0.6527689 0.4992059), wk = 0.0116618 k( 76) = ( 0.4285714 0.6527689 0.7488089), wk = 0.0116618 k( 77) = ( 0.4285714 0.9130638 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.9130638 0.2496030), wk = 0.0116618 k( 79) = ( 0.4285714 0.9130638 0.4992059), wk = 0.0116618 k( 80) = ( 0.4285714 0.9130638 0.7488089), wk = 0.0116618 k( 81) = ( 0.4285714 1.1733587 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 1.1733587 0.2496030), wk = 0.0116618 k( 83) = ( 0.4285714 1.1733587 0.4992059), wk = 0.0116618 k( 84) = ( 0.4285714 1.1733587 0.7488089), wk = 0.0116618 k( 85) = ( 0.4285714 1.4336535 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 1.4336535 0.2496030), wk = 0.0116618 k( 87) = ( 0.4285714 1.4336535 0.4992059), wk = 0.0116618 k( 88) = ( 0.4285714 1.4336535 0.7488089), wk = 0.0116618 k( 89) = ( 0.4285714 -0.1281157 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.1281157 0.2496030), wk = 0.0116618 k( 91) = ( 0.4285714 -0.1281157 0.4992059), wk = 0.0116618 k( 92) = ( 0.4285714 -0.1281157 0.7488089), wk = 0.0116618 k( 93) = ( 0.4285714 0.1321792 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 0.1321792 0.2496030), wk = 0.0116618 k( 95) = ( 0.4285714 0.1321792 0.4992059), wk = 0.0116618 k( 96) = ( 0.4285714 0.1321792 0.7488089), wk = 0.0116618 k( 97) = ( 0.4285714 0.3924741 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 0.3924741 0.2496030), wk = 0.0116618 k( 99) = ( 0.4285714 0.3924741 0.4992059), wk = 0.0116618 k( 100) = ( 0.4285714 0.3924741 0.7488089), wk = 0.0116618 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0116618 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0116618 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0116618 k( 11) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 12) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0116618 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0116618 k( 15) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0116618 k( 16) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 17) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0116618 k( 19) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0116618 k( 20) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0116618 k( 21) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0116618 k( 23) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0116618 k( 24) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0116618 k( 25) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0116618 k( 27) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0116618 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0116618 k( 29) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0116618 k( 31) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0116618 k( 32) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0116618 k( 33) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0116618 k( 35) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0116618 k( 41) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0116618 k( 43) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0116618 k( 44) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0116618 k( 45) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0116618 k( 47) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0116618 k( 48) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0116618 k( 49) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0116618 k( 51) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0116618 k( 52) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0116618 k( 53) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0116618 k( 55) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0116618 k( 56) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0116618 k( 57) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0116618 k( 59) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0116618 k( 60) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0116618 k( 61) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0116618 k( 63) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0116618 k( 64) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0116618 k( 65) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0116618 k( 67) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0116618 k( 68) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0116618 k( 69) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0116618 k( 71) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0116618 k( 72) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0116618 k( 73) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0116618 k( 75) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0116618 k( 76) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0116618 k( 77) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0116618 k( 79) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0116618 k( 80) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0116618 k( 81) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0116618 k( 83) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0116618 k( 84) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0116618 k( 85) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0116618 k( 87) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0116618 k( 88) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0116618 k( 89) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0116618 k( 91) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0116618 k( 92) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0116618 k( 93) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0116618 k( 95) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0116618 k( 96) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0116618 k( 97) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0116618 k( 99) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0116618 k( 100) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0116618 Dense grid: 43679 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 32933 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 236, 40) NL pseudopotentials 0.11 Mb ( 118, 60) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1214) G-vector shells 0.00 Mb ( 585) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 236, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.07 Mb ( 60, 2, 40) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 31.98740, renormalised to 32.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 27.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 12.0 secs total energy = -261.52202567 Ry Harris-Foulkes estimate = -262.43767232 Ry estimated scf accuracy < 1.22836547 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 3.2 total cpu time spent up to now is 20.1 secs total energy = -261.69351136 Ry Harris-Foulkes estimate = -262.54377944 Ry estimated scf accuracy < 1.91550056 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 4.2 total cpu time spent up to now is 28.2 secs total energy = -262.02916097 Ry Harris-Foulkes estimate = -262.03341118 Ry estimated scf accuracy < 0.01665420 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-05, avg # of iterations = 4.3 total cpu time spent up to now is 37.5 secs total energy = -262.08392559 Ry Harris-Foulkes estimate = -262.09517605 Ry estimated scf accuracy < 0.03488721 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-05, avg # of iterations = 1.5 total cpu time spent up to now is 43.0 secs total energy = -262.08285328 Ry Harris-Foulkes estimate = -262.08561658 Ry estimated scf accuracy < 0.00925542 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 2.4 total cpu time spent up to now is 49.5 secs total energy = -262.08577840 Ry Harris-Foulkes estimate = -262.08579213 Ry estimated scf accuracy < 0.00008260 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 4.1 total cpu time spent up to now is 58.3 secs total energy = -262.08583339 Ry Harris-Foulkes estimate = -262.08583981 Ry estimated scf accuracy < 0.00003643 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 3.0 total cpu time spent up to now is 65.1 secs total energy = -262.08583528 Ry Harris-Foulkes estimate = -262.08583939 Ry estimated scf accuracy < 0.00002708 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-08, avg # of iterations = 2.1 total cpu time spent up to now is 71.0 secs total energy = -262.08583048 Ry Harris-Foulkes estimate = -262.08583614 Ry estimated scf accuracy < 0.00001798 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-08, avg # of iterations = 2.9 total cpu time spent up to now is 77.5 secs total energy = -262.08583173 Ry Harris-Foulkes estimate = -262.08583227 Ry estimated scf accuracy < 0.00000370 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 2.9 total cpu time spent up to now is 84.1 secs total energy = -262.08583204 Ry Harris-Foulkes estimate = -262.08583223 Ry estimated scf accuracy < 0.00000114 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 2.6 total cpu time spent up to now is 90.4 secs total energy = -262.08583195 Ry Harris-Foulkes estimate = -262.08583211 Ry estimated scf accuracy < 0.00000042 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 97.3 secs total energy = -262.08583203 Ry Harris-Foulkes estimate = -262.08583203 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 3.2 total cpu time spent up to now is 103.8 secs total energy = -262.08583204 Ry Harris-Foulkes estimate = -262.08583204 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 1.0 total cpu time spent up to now is 109.1 secs total energy = -262.08583201 Ry Harris-Foulkes estimate = -262.08583204 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 3.0 total cpu time spent up to now is 116.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4141 PWs) bands (ev): -47.5591 -47.5591 -47.5450 -47.5450 -19.6545 -19.6545 -19.5977 -19.5977 -19.4704 -19.4704 -19.4191 -19.4191 -19.4050 -19.4050 -19.3583 -19.3583 -16.0382 -16.0382 -15.6470 -15.6470 -3.8323 -3.8323 -2.3876 -2.3876 1.1092 1.1092 1.2987 1.2987 1.3001 1.3001 1.4735 1.4735 4.4836 4.4836 10.1095 10.1095 10.1520 10.1520 12.6515 12.6515 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 0.2496 ( 4119 PWs) bands (ev): -47.5579 -47.5579 -47.5451 -47.5451 -19.6551 -19.6551 -19.6070 -19.6070 -19.4720 -19.4720 -19.4330 -19.4330 -19.4026 -19.4026 -19.3683 -19.3683 -15.9851 -15.9851 -15.6331 -15.6331 -3.7400 -3.7400 -2.4356 -2.4356 0.8456 0.8456 1.0676 1.0676 1.3021 1.3021 1.3031 1.3031 4.9932 4.9932 10.1863 10.1863 10.4917 10.4917 12.3179 12.3179 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 0.4992 ( 4125 PWs) bands (ev): -47.5548 -47.5548 -47.5460 -47.5460 -19.6597 -19.6597 -19.6306 -19.6306 -19.4801 -19.4801 -19.4559 -19.4559 -19.4041 -19.4041 -19.3811 -19.3811 -15.8558 -15.8558 -15.6126 -15.6126 -3.4893 -3.4893 -2.5828 -2.5828 0.3110 0.3110 0.3811 0.3811 1.3076 1.3076 1.3093 1.3093 6.0739 6.0739 10.2765 10.2765 10.4238 10.4238 11.9658 11.9658 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 0.7488 ( 4108 PWs) bands (ev): -47.5511 -47.5511 -47.5479 -47.5479 -19.6645 -19.6645 -19.6550 -19.6550 -19.4844 -19.4844 -19.4751 -19.4751 -19.3991 -19.3991 -19.3902 -19.3902 -15.7177 -15.7177 -15.6309 -15.6309 -3.1540 -3.1540 -2.8294 -2.8294 -0.0749 -0.0749 -0.0629 -0.0629 1.3128 1.3128 1.3137 1.3137 7.3698 7.3698 8.8100 8.8100 10.8698 10.8698 11.5614 11.5614 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 0.2603-0.0000 ( 4109 PWs) bands (ev): -47.5579 -47.5579 -47.5451 -47.5451 -19.6552 -19.6552 -19.6077 -19.6077 -19.4719 -19.4719 -19.4338 -19.4338 -19.4023 -19.4023 -19.3676 -19.3676 -15.9933 -15.9933 -15.6244 -15.6244 -3.7610 -3.7610 -2.4133 -2.4133 0.9025 0.9025 1.0617 1.0617 1.1266 1.1266 1.4607 1.4607 5.0037 5.0037 9.8424 9.8424 10.6857 10.6857 12.2919 12.2919 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 0.2603 0.2496 ( 4111 PWs) bands (ev): -47.5568 -47.5568 -47.5453 -47.5453 -19.6550 -19.6550 -19.6140 -19.6140 -19.4722 -19.4722 -19.4440 -19.4440 -19.4041 -19.4041 -19.3756 -19.3756 -15.9482 -15.9482 -15.6156 -15.6156 -3.6737 -3.6737 -2.4578 -2.4578 0.8346 0.8346 0.8754 0.8754 1.0680 1.0680 1.2231 1.2231 5.4300 5.4300 10.0175 10.0175 10.8731 10.8731 12.4392 12.4392 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 0.2603 0.4992 ( 4116 PWs) bands (ev): -47.5539 -47.5539 -47.5460 -47.5460 -19.6567 -19.6567 -19.6314 -19.6314 -19.4785 -19.4785 -19.4607 -19.4607 -19.4095 -19.4095 -19.3864 -19.3864 -15.8367 -15.8367 -15.6063 -15.6063 -3.4380 -3.4380 -2.5946 -2.5946 0.3703 0.3703 0.3873 0.3873 1.0761 1.0761 1.1303 1.1303 6.3912 6.3912 10.3082 10.3082 10.4928 10.4928 12.3970 12.3970 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 0.2603 0.7488 ( 4124 PWs) bands (ev): -47.5505 -47.5505 -47.5476 -47.5476 -19.6592 -19.6592 -19.6503 -19.6503 -19.4867 -19.4867 -19.4711 -19.4711 -19.4078 -19.4078 -19.3938 -19.3938 -15.7144 -15.7144 -15.6319 -15.6319 -3.1252 -3.1252 -2.8239 -2.8239 0.0008 0.0008 0.0073 0.0073 1.1127 1.1127 1.1325 1.1325 7.5920 7.5920 8.9630 8.9630 10.9512 10.9512 11.6920 11.6920 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 0.5206-0.0000 ( 4116 PWs) bands (ev): -47.5548 -47.5548 -47.5460 -47.5460 -19.6607 -19.6607 -19.6332 -19.6332 -19.4795 -19.4795 -19.4574 -19.4574 -19.4028 -19.4028 -19.3793 -19.3793 -15.8925 -15.8925 -15.5742 -15.5742 -3.5829 -3.5829 -2.4890 -2.4890 0.2396 0.2396 0.5731 0.5731 1.1622 1.1622 1.4293 1.4293 6.0952 6.0952 9.4786 9.4786 10.9892 10.9892 11.7248 11.7248 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 0.5206 0.2496 ( 4116 PWs) bands (ev): -47.5539 -47.5539 -47.5460 -47.5460 -19.6574 -19.6574 -19.6332 -19.6332 -19.4782 -19.4782 -19.4617 -19.4617 -19.4087 -19.4087 -19.3852 -19.3852 -15.8647 -15.8647 -15.5771 -15.5771 -3.5088 -3.5088 -2.5227 -2.5227 0.2771 0.2771 0.5990 0.5990 0.9493 0.9493 1.1981 1.1981 6.4129 6.4129 9.7084 9.7084 11.1685 11.1685 11.6502 11.6502 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 0.5206 0.4992 ( 4109 PWs) bands (ev): -47.5516 -47.5516 -47.5461 -47.5461 -19.6518 -19.6518 -19.6358 -19.6358 -19.4809 -19.4809 -19.4673 -19.4673 -19.4186 -19.4186 -19.3949 -19.3949 -15.7932 -15.7932 -15.5928 -15.5928 -3.3112 -3.3112 -2.6291 -2.6291 0.2857 0.2857 0.5005 0.5005 0.6519 0.6519 0.8571 0.8571 7.1731 7.1731 10.2930 10.2930 10.8132 10.8132 11.4796 11.4796 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 0.5206 0.7488 ( 4110 PWs) bands (ev): -47.5490 -47.5490 -47.5470 -47.5470 -19.6488 -19.6488 -19.6414 -19.6414 -19.4889 -19.4889 -19.4674 -19.4674 -19.4206 -19.4206 -19.4018 -19.4018 -15.7065 -15.7065 -15.6346 -15.6346 -3.0546 -3.0546 -2.8116 -2.8116 0.1335 0.1335 0.1713 0.1713 0.7187 0.7187 0.7789 0.7789 8.1813 8.1813 9.4054 9.4054 11.1035 11.1035 11.6995 11.6995 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 0.7809-0.0000 ( 4112 PWs) bands (ev): -47.5511 -47.5511 -47.5480 -47.5480 -19.6674 -19.6674 -19.6588 -19.6588 -19.4839 -19.4839 -19.4754 -19.4754 -19.3971 -19.3971 -19.3880 -19.3880 -15.8114 -15.8114 -15.5350 -15.5350 -3.4088 -3.4088 -2.5824 -2.5824 -0.1820 -0.1820 0.2220 0.2220 1.1985 1.1985 1.3980 1.3980 7.3010 7.3010 8.5839 8.5839 10.7092 10.7092 11.7622 11.7622 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 0.7809 0.2496 ( 4113 PWs) bands (ev): -47.5505 -47.5505 -47.5476 -47.5476 -19.6613 -19.6613 -19.6531 -19.6531 -19.4866 -19.4866 -19.4714 -19.4714 -19.4060 -19.4060 -19.3920 -19.3920 -15.7972 -15.7972 -15.5473 -15.5473 -3.3489 -3.3489 -2.6023 -2.6023 -0.1037 -0.1037 0.2612 0.2612 1.0153 1.0153 1.1853 1.1853 7.5744 7.5744 8.8039 8.8039 10.8645 10.8645 11.7551 11.7551 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 0.7809 0.4992 ( 4111 PWs) bands (ev): -47.5490 -47.5490 -47.5470 -47.5470 -19.6496 -19.6496 -19.6424 -19.6424 -19.4892 -19.4892 -19.4676 -19.4676 -19.4199 -19.4199 -19.4009 -19.4009 -15.7573 -15.7573 -15.5830 -15.5830 -3.1910 -3.1910 -2.6721 -2.6721 0.0759 0.0759 0.3137 0.3137 0.6527 0.6527 0.7949 0.7949 8.2146 8.2146 9.4295 9.4295 11.0001 11.0001 11.4104 11.4104 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 0.7809 0.7488 ( 4093 PWs) bands (ev): -47.5475 -47.5475 -47.5468 -47.5468 -19.6417 -19.6417 -19.6377 -19.6377 -19.4867 -19.4867 -19.4726 -19.4726 -19.4206 -19.4206 -19.4091 -19.4091 -15.6998 -15.6998 -15.6373 -15.6373 -2.9897 -2.9897 -2.8043 -2.8043 0.1715 0.1715 0.2273 0.2273 0.5088 0.5088 0.5946 0.5946 9.0656 9.0656 10.1015 10.1015 10.3287 10.3287 11.0505 11.0505 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 = 0.1429 0.2176-0.0000 ( 4109 PWs) bands (ev): -47.5579 -47.5579 -47.5451 -47.5451 -19.6552 -19.6552 -19.6077 -19.6077 -19.4719 -19.4719 -19.4338 -19.4338 -19.4023 -19.4023 -19.3676 -19.3676 -15.9933 -15.9933 -15.6244 -15.6244 -3.7610 -3.7610 -2.4133 -2.4133 0.9025 0.9025 1.0617 1.0617 1.1266 1.1266 1.4607 1.4607 5.0037 5.0037 9.8424 9.8424 10.6857 10.6857 12.2919 12.2919 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 = 0.1429 0.2176 0.2496 ( 4111 PWs) bands (ev): -47.5568 -47.5568 -47.5453 -47.5453 -19.6550 -19.6550 -19.6140 -19.6140 -19.4722 -19.4722 -19.4440 -19.4440 -19.4041 -19.4041 -19.3756 -19.3756 -15.9482 -15.9482 -15.6156 -15.6156 -3.6737 -3.6737 -2.4578 -2.4578 0.8346 0.8346 0.8754 0.8754 1.0680 1.0680 1.2231 1.2231 5.4300 5.4300 10.0175 10.0175 10.8731 10.8731 12.4392 12.4392 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 = 0.1429 0.2176 0.4992 ( 4116 PWs) bands (ev): -47.5539 -47.5539 -47.5460 -47.5460 -19.6567 -19.6567 -19.6314 -19.6314 -19.4785 -19.4785 -19.4607 -19.4607 -19.4095 -19.4095 -19.3864 -19.3864 -15.8367 -15.8367 -15.6063 -15.6063 -3.4380 -3.4380 -2.5946 -2.5946 0.3703 0.3703 0.3873 0.3873 1.0761 1.0761 1.1303 1.1303 6.3912 6.3912 10.3082 10.3082 10.4928 10.4928 12.3970 12.3970 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 = 0.1429 0.2176 0.7488 ( 4124 PWs) bands (ev): -47.5505 -47.5505 -47.5476 -47.5476 -19.6592 -19.6592 -19.6503 -19.6503 -19.4867 -19.4867 -19.4711 -19.4711 -19.4078 -19.4078 -19.3938 -19.3938 -15.7144 -15.7144 -15.6319 -15.6319 -3.1252 -3.1252 -2.8239 -2.8239 0.0008 0.0008 0.0073 0.0073 1.1127 1.1127 1.1325 1.1325 7.5920 7.5920 8.9630 8.9630 10.9512 10.9512 11.6920 11.6920 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 = 0.1429 0.4779-0.0000 ( 4109 PWs) bands (ev): -47.5549 -47.5549 -47.5460 -47.5460 -19.6607 -19.6607 -19.6322 -19.6322 -19.4797 -19.4797 -19.4574 -19.4574 -19.4029 -19.4029 -19.3793 -19.3793 -15.9023 -15.9023 -15.5652 -15.5652 -3.6250 -3.6250 -2.4200 -2.4200 0.2365 0.2365 0.5583 0.5583 1.1503 1.1503 1.4426 1.4426 6.0185 6.0185 9.5612 9.5612 11.2941 11.2941 11.4055 11.4055 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 = 0.1429 0.4779 0.2496 ( 4119 PWs) bands (ev): -47.5540 -47.5540 -47.5459 -47.5459 -19.6575 -19.6575 -19.6322 -19.6322 -19.4783 -19.4783 -19.4616 -19.4616 -19.4088 -19.4088 -19.3853 -19.3853 -15.8737 -15.8737 -15.5691 -15.5691 -3.5457 -3.5457 -2.4590 -2.4590 0.2637 0.2637 0.5955 0.5955 0.9356 0.9356 1.2055 1.2055 6.3460 6.3460 9.7864 9.7864 11.4359 11.4359 11.4540 11.4540 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 = 0.1429 0.4779 0.4992 ( 4101 PWs) bands (ev): -47.5516 -47.5516 -47.5461 -47.5461 -19.6518 -19.6518 -19.6349 -19.6349 -19.4807 -19.4807 -19.4674 -19.4674 -19.4187 -19.4187 -19.3950 -19.3950 -15.7997 -15.7997 -15.5876 -15.5876 -3.3331 -3.3331 -2.5802 -2.5802 0.2482 0.2482 0.4818 0.4818 0.6887 0.6887 0.8422 0.8422 7.1242 7.1242 10.4098 10.4098 10.7695 10.7695 11.6004 11.6004 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 = 0.1429 0.4779 0.7488 ( 4112 PWs) bands (ev): -47.5490 -47.5490 -47.5470 -47.5470 -19.6485 -19.6485 -19.6409 -19.6409 -19.4888 -19.4888 -19.4676 -19.4676 -19.4206 -19.4206 -19.4019 -19.4019 -15.7094 -15.7094 -15.6333 -15.6333 -3.0535 -3.0535 -2.7848 -2.7848 0.0996 0.0996 0.1460 0.1460 0.7523 0.7523 0.7626 0.7626 8.1497 8.1497 9.3967 9.3967 11.2102 11.2102 11.9589 11.9589 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 = 0.1429 0.7382-0.0000 ( 4104 PWs) bands (ev): -47.5512 -47.5512 -47.5479 -47.5479 -19.6670 -19.6670 -19.6584 -19.6584 -19.4841 -19.4841 -19.4754 -19.4754 -19.3973 -19.3973 -19.3878 -19.3878 -15.8182 -15.8182 -15.5286 -15.5286 -3.4470 -3.4470 -2.5247 -2.5247 -0.1933 -0.1933 0.2181 0.2181 1.1885 1.1885 1.4088 1.4088 7.2694 7.2694 8.5082 8.5082 11.1318 11.1318 11.5310 11.5310 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 = 0.1429 0.7382 0.2496 ( 4110 PWs) bands (ev): -47.5506 -47.5506 -47.5476 -47.5476 -19.6613 -19.6613 -19.6524 -19.6524 -19.4866 -19.4866 -19.4716 -19.4716 -19.4062 -19.4062 -19.3919 -19.3919 -15.8035 -15.8035 -15.5416 -15.5416 -3.3825 -3.3825 -2.5501 -2.5501 -0.1190 -0.1190 0.2638 0.2638 1.0047 1.0047 1.1918 1.1918 7.5414 7.5414 8.7434 8.7434 11.2574 11.2574 11.5512 11.5512 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 = 0.1429 0.7382 0.4992 ( 4101 PWs) bands (ev): -47.5490 -47.5490 -47.5470 -47.5470 -19.6498 -19.6498 -19.6417 -19.6417 -19.4890 -19.4890 -19.4677 -19.4677 -19.4199 -19.4199 -19.4010 -19.4010 -15.7619 -15.7619 -15.5792 -15.5792 -3.2117 -3.2117 -2.6341 -2.6341 0.0441 0.0441 0.3330 0.3330 0.6528 0.6528 0.7862 0.7862 8.1543 8.1543 9.4517 9.4517 11.0495 11.0495 11.4562 11.4562 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 = 0.1429 0.7382 0.7488 ( 4099 PWs) bands (ev): -47.5475 -47.5475 -47.5468 -47.5468 -19.6416 -19.6416 -19.6374 -19.6374 -19.4864 -19.4864 -19.4729 -19.4729 -19.4204 -19.4204 -19.4094 -19.4094 -15.7018 -15.7018 -15.6362 -15.6362 -2.9916 -2.9916 -2.7854 -2.7854 0.1364 0.1364 0.2171 0.2171 0.5432 0.5432 0.5816 0.5816 8.9563 8.9563 9.9818 9.9818 10.4918 10.4918 11.5082 11.5082 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 = 0.1429 0.9985-0.0000 ( 4111 PWs) bands (ev): -47.5510 -47.5510 -47.5480 -47.5480 -19.6688 -19.6688 -19.6583 -19.6583 -19.4837 -19.4837 -19.4753 -19.4753 -19.3968 -19.3968 -19.3882 -19.3882 -15.8023 -15.8023 -15.5434 -15.5434 -3.3562 -3.3562 -2.6562 -2.6562 -0.1884 -0.1884 0.2449 0.2449 1.2126 1.2126 1.3828 1.3828 7.3278 7.3278 8.7282 8.7282 10.3202 10.3202 11.9095 11.9095 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 = 0.1429 0.9985 0.2496 ( 4118 PWs) bands (ev): -47.5504 -47.5504 -47.5477 -47.5477 -19.6621 -19.6621 -19.6531 -19.6531 -19.4867 -19.4867 -19.4712 -19.4712 -19.4058 -19.4058 -19.3920 -19.3920 -15.7889 -15.7889 -15.5548 -15.5548 -3.3024 -3.3024 -2.6696 -2.6696 -0.1051 -0.1051 0.2792 0.2792 1.0344 1.0344 1.1684 1.1684 7.6115 7.6115 8.9157 8.9157 10.4878 10.4878 11.9106 11.9106 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 = 0.1429 0.9985 0.4992 ( 4101 PWs) bands (ev): -47.5489 -47.5489 -47.5471 -47.5471 -19.6495 -19.6495 -19.6431 -19.6431 -19.4894 -19.4894 -19.4673 -19.4673 -19.4198 -19.4198 -19.4008 -19.4008 -15.7512 -15.7512 -15.5881 -15.5881 -3.1619 -3.1619 -2.7218 -2.7218 0.0912 0.0912 0.3185 0.3185 0.6771 0.6771 0.7756 0.7756 8.2973 8.2973 9.4225 9.4225 10.7116 10.7116 11.6531 11.6531 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 = 0.1429 0.9985 0.7488 ( 4096 PWs) bands (ev): -47.5475 -47.5475 -47.5468 -47.5468 -19.6417 -19.6417 -19.6381 -19.6381 -19.4870 -19.4870 -19.4722 -19.4722 -19.4209 -19.4209 -19.4088 -19.4088 -15.6972 -15.6972 -15.6386 -15.6386 -2.9860 -2.9860 -2.8288 -2.8288 0.2081 0.2081 0.2412 0.2412 0.4991 0.4991 0.5837 0.5837 9.2180 9.2180 10.0654 10.0654 10.3474 10.3474 10.7028 10.7028 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 = 0.1429-0.5633 0.0000 ( 4113 PWs) bands (ev): -47.5548 -47.5548 -47.5461 -47.5461 -19.6607 -19.6607 -19.6353 -19.6353 -19.4790 -19.4790 -19.4576 -19.4576 -19.4025 -19.4025 -19.3793 -19.3793 -15.8680 -15.8680 -15.5969 -15.5969 -3.4667 -3.4667 -2.6628 -2.6628 0.2349 0.2349 0.6156 0.6156 1.1946 1.1946 1.3938 1.3938 6.2813 6.2813 9.2873 9.2873 10.6512 10.6512 12.1697 12.1697 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 = 0.1429-0.5633 0.2496 ( 4111 PWs) bands (ev): -47.5539 -47.5539 -47.5460 -47.5460 -19.6573 -19.6573 -19.6352 -19.6352 -19.4781 -19.4781 -19.4617 -19.4617 -19.4083 -19.4083 -19.3850 -19.3850 -15.8425 -15.8425 -15.5973 -15.5973 -3.4061 -3.4061 -2.6827 -2.6827 0.2915 0.2915 0.6219 0.6219 0.9885 0.9885 1.1708 1.1708 6.5772 6.5772 9.5229 9.5229 10.8300 10.8300 11.9173 11.9173 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 = 0.1429-0.5633 0.4992 ( 4104 PWs) bands (ev): -47.5516 -47.5516 -47.5461 -47.5461 -19.6517 -19.6517 -19.6377 -19.6377 -19.4812 -19.4812 -19.4670 -19.4670 -19.4182 -19.4182 -19.3946 -19.3946 -15.7772 -15.7772 -15.6059 -15.6059 -3.2483 -3.2483 -2.7503 -2.7503 0.3697 0.3697 0.5501 0.5501 0.5884 0.5884 0.8617 0.8617 7.2959 7.2959 10.0281 10.0281 10.9066 10.9066 11.2589 11.2589 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 = 0.1429-0.5633 0.7488 ( 4110 PWs) bands (ev): -47.5490 -47.5490 -47.5470 -47.5470 -19.6494 -19.6494 -19.6427 -19.6427 -19.4890 -19.4890 -19.4670 -19.4670 -19.4206 -19.4206 -19.4013 -19.4013 -15.6997 -15.6997 -15.6381 -15.6381 -3.0519 -3.0519 -2.8755 -2.8755 0.2098 0.2098 0.2318 0.2318 0.6760 0.6760 0.7780 0.7780 8.2587 8.2587 9.4086 9.4086 10.9081 10.9081 11.3626 11.3626 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 = 0.1429-0.3030 0.0000 ( 4111 PWs) bands (ev): -47.5578 -47.5578 -47.5452 -47.5452 -19.6541 -19.6541 -19.6105 -19.6105 -19.4713 -19.4713 -19.4348 -19.4348 -19.4024 -19.4024 -19.3674 -19.3674 -15.9670 -15.9670 -15.6484 -15.6484 -3.6599 -3.6599 -2.5774 -2.5774 0.8718 0.8718 1.1143 1.1143 1.1569 1.1569 1.4273 1.4273 5.2387 5.2387 9.1477 9.1477 11.3203 11.3203 12.0790 12.0790 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 = 0.1429-0.3030 0.2496 ( 4121 PWs) bands (ev): -47.5567 -47.5567 -47.5453 -47.5453 -19.6543 -19.6543 -19.6167 -19.6167 -19.4715 -19.4715 -19.4450 -19.4450 -19.4040 -19.4040 -19.3753 -19.3753 -15.9244 -15.9244 -15.6368 -15.6368 -3.5850 -3.5850 -2.6107 -2.6107 0.8524 0.8524 0.9082 0.9082 1.0608 1.0608 1.2281 1.2281 5.6221 5.6221 9.3960 9.3960 11.2508 11.2508 12.2556 12.2556 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 = 0.1429-0.3030 0.4992 ( 4123 PWs) bands (ev): -47.5539 -47.5539 -47.5460 -47.5460 -19.6570 -19.6570 -19.6337 -19.6337 -19.4777 -19.4777 -19.4613 -19.4613 -19.4091 -19.4091 -19.3861 -19.3861 -15.8199 -15.8199 -15.6198 -15.6198 -3.3864 -3.3864 -2.7151 -2.7151 0.4140 0.4140 0.4510 0.4510 1.0217 1.0217 1.1709 1.1709 6.4997 6.4997 9.7932 9.7932 10.5638 10.5638 12.5317 12.5317 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 = 0.1429-0.3030 0.7488 ( 4110 PWs) bands (ev): -47.5505 -47.5505 -47.5477 -47.5477 -19.6604 -19.6604 -19.6520 -19.6520 -19.4862 -19.4862 -19.4708 -19.4708 -19.4073 -19.4073 -19.3932 -19.3932 -15.7071 -15.7071 -15.6353 -15.6353 -3.1314 -3.1314 -2.8933 -2.8933 0.0621 0.0621 0.0798 0.0798 1.0904 1.0904 1.1447 1.1447 7.6019 7.6019 8.8504 8.8504 10.8461 10.8461 11.6486 11.6486 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 = 0.1429-0.0427 0.0000 ( 4128 PWs) bands (ev): -47.5591 -47.5591 -47.5450 -47.5450 -19.6537 -19.6537 -19.5992 -19.5992 -19.4699 -19.4699 -19.4200 -19.4200 -19.4049 -19.4049 -19.3583 -19.3583 -16.0229 -16.0229 -15.6609 -15.6609 -3.7781 -3.7781 -2.4799 -2.4799 1.1253 1.1253 1.2353 1.2353 1.3655 1.3655 1.4551 1.4551 4.6344 4.6344 9.3363 9.3363 10.8464 10.8464 12.5480 12.5480 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 = 0.1429-0.0427 0.2496 ( 4120 PWs) bands (ev): -47.5579 -47.5579 -47.5452 -47.5452 -19.6546 -19.6546 -19.6086 -19.6086 -19.4716 -19.4716 -19.4338 -19.4338 -19.4026 -19.4026 -19.3681 -19.3681 -15.9713 -15.9713 -15.6453 -15.6453 -3.6927 -3.6927 -2.5222 -2.5222 0.8645 0.8645 1.0734 1.0734 1.2445 1.2445 1.3624 1.3624 5.1095 5.1095 9.5895 9.5895 10.8910 10.8910 12.4505 12.4505 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 = 0.1429-0.0427 0.4992 ( 4119 PWs) bands (ev): -47.5548 -47.5548 -47.5460 -47.5460 -19.6599 -19.6599 -19.6320 -19.6320 -19.4794 -19.4794 -19.4564 -19.4564 -19.4038 -19.4038 -19.3809 -19.3809 -15.8460 -15.8460 -15.6203 -15.6203 -3.4628 -3.4628 -2.6526 -2.6526 0.3353 0.3353 0.4165 0.4165 1.2679 1.2679 1.3498 1.3498 6.1322 6.1322 9.9161 9.9161 10.4173 10.4173 12.2553 12.2553 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 = 0.1429-0.0427 0.7488 ( 4113 PWs) bands (ev): -47.5511 -47.5511 -47.5480 -47.5480 -19.6655 -19.6655 -19.6561 -19.6561 -19.4839 -19.4839 -19.4749 -19.4749 -19.3988 -19.3988 -19.3899 -19.3899 -15.7134 -15.7134 -15.6328 -15.6328 -3.1603 -3.1603 -2.8715 -2.8715 -0.0405 -0.0405 -0.0163 -0.0163 1.2988 1.2988 1.3281 1.3281 7.3624 7.3624 8.7217 8.7217 10.8098 10.8098 11.5733 11.5733 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 = 0.2857 0.4352-0.0000 ( 4116 PWs) bands (ev): -47.5548 -47.5548 -47.5460 -47.5460 -19.6607 -19.6607 -19.6332 -19.6332 -19.4795 -19.4795 -19.4574 -19.4574 -19.4028 -19.4028 -19.3793 -19.3793 -15.8925 -15.8925 -15.5742 -15.5742 -3.5829 -3.5829 -2.4890 -2.4890 0.2396 0.2396 0.5731 0.5731 1.1622 1.1622 1.4293 1.4293 6.0952 6.0952 9.4786 9.4786 10.9892 10.9892 11.7248 11.7248 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 = 0.2857 0.4352 0.2496 ( 4116 PWs) bands (ev): -47.5539 -47.5539 -47.5460 -47.5460 -19.6574 -19.6574 -19.6332 -19.6332 -19.4782 -19.4782 -19.4617 -19.4617 -19.4087 -19.4087 -19.3852 -19.3852 -15.8647 -15.8647 -15.5771 -15.5771 -3.5088 -3.5088 -2.5227 -2.5227 0.2771 0.2771 0.5990 0.5990 0.9493 0.9493 1.1981 1.1981 6.4129 6.4129 9.7084 9.7084 11.1685 11.1685 11.6502 11.6502 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 = 0.2857 0.4352 0.4992 ( 4109 PWs) bands (ev): -47.5516 -47.5516 -47.5461 -47.5461 -19.6518 -19.6518 -19.6358 -19.6358 -19.4809 -19.4809 -19.4673 -19.4673 -19.4186 -19.4186 -19.3949 -19.3949 -15.7932 -15.7932 -15.5928 -15.5928 -3.3112 -3.3112 -2.6291 -2.6291 0.2857 0.2857 0.5005 0.5005 0.6519 0.6519 0.8571 0.8571 7.1731 7.1731 10.2930 10.2930 10.8132 10.8132 11.4796 11.4796 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 = 0.2857 0.4352 0.7488 ( 4110 PWs) bands (ev): -47.5490 -47.5490 -47.5470 -47.5470 -19.6488 -19.6488 -19.6414 -19.6414 -19.4889 -19.4889 -19.4674 -19.4674 -19.4206 -19.4206 -19.4018 -19.4018 -15.7065 -15.7065 -15.6346 -15.6346 -3.0546 -3.0546 -2.8116 -2.8116 0.1335 0.1335 0.1713 0.1713 0.7187 0.7187 0.7789 0.7789 8.1813 8.1813 9.4054 9.4054 11.1035 11.1035 11.6994 11.6995 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 = 0.2857 0.6955-0.0000 ( 4104 PWs) bands (ev): -47.5512 -47.5512 -47.5479 -47.5479 -19.6670 -19.6670 -19.6584 -19.6584 -19.4841 -19.4841 -19.4754 -19.4754 -19.3973 -19.3973 -19.3878 -19.3878 -15.8182 -15.8182 -15.5286 -15.5286 -3.4470 -3.4470 -2.5247 -2.5247 -0.1933 -0.1933 0.2181 0.2181 1.1885 1.1885 1.4088 1.4088 7.2694 7.2694 8.5082 8.5082 11.1318 11.1318 11.5310 11.5310 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 = 0.2857 0.6955 0.2496 ( 4110 PWs) bands (ev): -47.5506 -47.5506 -47.5476 -47.5476 -19.6613 -19.6613 -19.6524 -19.6524 -19.4866 -19.4866 -19.4716 -19.4716 -19.4062 -19.4062 -19.3919 -19.3919 -15.8035 -15.8035 -15.5416 -15.5416 -3.3825 -3.3825 -2.5501 -2.5501 -0.1190 -0.1190 0.2638 0.2638 1.0047 1.0047 1.1918 1.1918 7.5414 7.5414 8.7434 8.7434 11.2574 11.2574 11.5512 11.5512 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 = 0.2857 0.6955 0.4992 ( 4101 PWs) bands (ev): -47.5490 -47.5490 -47.5470 -47.5470 -19.6498 -19.6498 -19.6417 -19.6417 -19.4890 -19.4890 -19.4677 -19.4677 -19.4199 -19.4199 -19.4010 -19.4010 -15.7619 -15.7619 -15.5792 -15.5792 -3.2117 -3.2117 -2.6341 -2.6341 0.0441 0.0441 0.3330 0.3330 0.6528 0.6528 0.7862 0.7862 8.1543 8.1543 9.4517 9.4517 11.0495 11.0495 11.4562 11.4562 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 = 0.2857 0.6955 0.7488 ( 4099 PWs) bands (ev): -47.5475 -47.5475 -47.5468 -47.5468 -19.6416 -19.6416 -19.6374 -19.6374 -19.4864 -19.4864 -19.4729 -19.4729 -19.4204 -19.4204 -19.4094 -19.4094 -15.7018 -15.7018 -15.6362 -15.6362 -2.9916 -2.9916 -2.7854 -2.7854 0.1364 0.1364 0.2171 0.2171 0.5432 0.5432 0.5816 0.5816 8.9563 8.9563 9.9818 9.9818 10.4918 10.4918 11.5082 11.5082 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 = 0.2857 0.9558-0.0000 ( 4116 PWs) bands (ev): -47.5510 -47.5510 -47.5481 -47.5481 -19.6696 -19.6696 -19.6578 -19.6578 -19.4837 -19.4837 -19.4752 -19.4752 -19.3967 -19.3967 -19.3883 -19.3883 -15.7982 -15.7982 -15.5473 -15.5473 -3.3304 -3.3304 -2.6903 -2.6903 -0.1974 -0.1974 0.2604 0.2604 1.2198 1.2198 1.3751 1.3751 7.3352 7.3352 8.8205 8.8205 10.1441 10.1441 11.9653 11.9653 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 = 0.2857 0.9558 0.2496 ( 4121 PWs) bands (ev): -47.5504 -47.5504 -47.5478 -47.5478 -19.6626 -19.6626 -19.6530 -19.6530 -19.4868 -19.4868 -19.4712 -19.4712 -19.4058 -19.4058 -19.3921 -19.3921 -15.7851 -15.7851 -15.5584 -15.5584 -3.2795 -3.2795 -2.7011 -2.7011 -0.1123 -0.1123 0.2939 0.2939 1.0469 1.0469 1.1558 1.1558 7.6264 7.6264 8.9866 8.9866 10.3177 10.3177 11.9745 11.9745 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 = 0.2857 0.9558 0.4992 ( 4097 PWs) bands (ev): -47.5489 -47.5489 -47.5471 -47.5471 -19.6495 -19.6495 -19.6433 -19.6433 -19.4895 -19.4895 -19.4672 -19.4672 -19.4198 -19.4198 -19.4007 -19.4007 -15.7484 -15.7484 -15.5904 -15.5904 -3.1473 -3.1473 -2.7452 -2.7452 0.0879 0.0879 0.3324 0.3324 0.7224 0.7224 0.7303 0.7303 8.3368 8.3368 9.4310 9.4310 10.5614 10.5614 11.8855 11.8855 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 = 0.2857 0.9558 0.7488 ( 4092 PWs) bands (ev): -47.5475 -47.5475 -47.5468 -47.5468 -19.6417 -19.6417 -19.6383 -19.6383 -19.4871 -19.4871 -19.4720 -19.4720 -19.4210 -19.4210 -19.4087 -19.4087 -15.6960 -15.6960 -15.6393 -15.6393 -2.9838 -2.9838 -2.8403 -2.8403 0.2178 0.2178 0.2509 0.2509 0.5088 0.5088 0.5681 0.5681 9.2945 9.2945 9.9997 9.9997 10.3737 10.3737 10.6166 10.6166 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 = 0.2857 1.2161-0.0000 ( 4116 PWs) bands (ev): -47.5547 -47.5547 -47.5461 -47.5461 -19.6609 -19.6609 -19.6367 -19.6367 -19.4788 -19.4788 -19.4578 -19.4578 -19.4023 -19.4023 -19.3793 -19.3793 -15.8450 -15.8450 -15.6186 -15.6186 -3.3239 -3.3239 -2.8490 -2.8490 0.2231 0.2231 0.6555 0.6555 1.2331 1.2331 1.3528 1.3528 6.4488 6.4488 9.1181 9.1181 10.4463 10.4463 12.5624 12.5624 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 = 0.2857 1.2161 0.2496 ( 4110 PWs) bands (ev): -47.5538 -47.5538 -47.5461 -47.5461 -19.6574 -19.6574 -19.6367 -19.6367 -19.4780 -19.4780 -19.4618 -19.4618 -19.4080 -19.4080 -19.3849 -19.3849 -15.8216 -15.8216 -15.6165 -15.6165 -3.2790 -3.2790 -2.8532 -2.8532 0.2897 0.2897 0.6529 0.6529 1.0452 1.0452 1.1214 1.1214 6.7278 6.7278 9.3541 9.3541 10.6201 10.6201 12.1362 12.1362 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 = 0.2857 1.2161 0.4992 ( 4104 PWs) bands (ev): -47.5515 -47.5515 -47.5462 -47.5462 -19.6517 -19.6517 -19.6392 -19.6392 -19.4815 -19.4815 -19.4668 -19.4668 -19.4180 -19.4180 -19.3943 -19.3943 -15.7623 -15.7623 -15.6186 -15.6186 -3.1665 -3.1665 -2.8769 -2.8769 0.4424 0.4424 0.5290 0.5290 0.6172 0.6172 0.8388 0.8388 7.4117 7.4117 9.8039 9.8039 10.9705 10.9705 11.1262 11.1262 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 = 0.2857 1.2161 0.7488 ( 4091 PWs) bands (ev): -47.5490 -47.5490 -47.5470 -47.5470 -19.6499 -19.6499 -19.6437 -19.6437 -19.4890 -19.4890 -19.4667 -19.4667 -19.4205 -19.4205 -19.4008 -19.4008 -15.6934 -15.6934 -15.6416 -15.6416 -3.0381 -3.0381 -2.9369 -2.9369 0.2697 0.2697 0.2874 0.2874 0.6466 0.6466 0.7658 0.7658 8.3300 8.3300 9.3878 9.3878 10.7996 10.7996 11.1379 11.1379 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 = 0.2857-0.3457 0.0000 ( 4122 PWs) bands (ev): -47.5578 -47.5578 -47.5453 -47.5453 -19.6526 -19.6526 -19.6142 -19.6142 -19.4705 -19.4705 -19.4361 -19.4361 -19.4025 -19.4025 -19.3672 -19.3672 -15.9270 -15.9270 -15.6855 -15.6855 -3.4743 -3.4743 -2.8376 -2.8376 0.8430 0.8430 1.1687 1.1687 1.2094 1.2094 1.3701 1.3701 5.5889 5.5889 8.5225 8.5225 11.8521 11.8521 11.9399 11.9399 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 = 0.2857-0.3457 0.2496 ( 4112 PWs) bands (ev): -47.5567 -47.5567 -47.5454 -47.5454 -19.6532 -19.6532 -19.6201 -19.6201 -19.4705 -19.4705 -19.4463 -19.4463 -19.4039 -19.4039 -19.3749 -19.3749 -15.8886 -15.8886 -15.6694 -15.6694 -3.4204 -3.4204 -2.8510 -2.8510 0.8587 0.8587 0.9592 0.9592 1.0622 1.0622 1.2249 1.2249 5.9134 5.9134 8.7971 8.7971 11.5557 11.5557 12.0860 12.0860 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 = 0.2857-0.3457 0.4992 ( 4110 PWs) bands (ev): -47.5538 -47.5538 -47.5460 -47.5460 -19.6572 -19.6572 -19.6364 -19.6364 -19.4767 -19.4767 -19.4621 -19.4621 -19.4085 -19.4085 -19.3855 -19.3855 -15.7949 -15.7949 -15.6407 -15.6407 -3.2842 -3.2842 -2.8986 -2.8986 0.4800 0.4800 0.5162 0.5162 0.9804 0.9804 1.1927 1.1927 6.6688 6.6688 9.2610 9.2610 10.6518 10.6518 12.5246 12.5247 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 = 0.2857-0.3457 0.7488 ( 4114 PWs) bands (ev): -47.5505 -47.5505 -47.5477 -47.5477 -19.6620 -19.6620 -19.6541 -19.6541 -19.4856 -19.4856 -19.4704 -19.4704 -19.4068 -19.4068 -19.3926 -19.3926 -15.6966 -15.6966 -15.6408 -15.6408 -3.1247 -3.1247 -2.9903 -2.9903 0.1434 0.1434 0.1638 0.1638 1.0722 1.0722 1.1488 1.1488 7.6258 7.6258 8.6896 8.6896 10.7564 10.7564 11.5736 11.5736 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 = 0.2857-0.0854-0.0000 ( 4122 PWs) bands (ev): -47.5590 -47.5590 -47.5451 -47.5451 -19.6516 -19.6516 -19.6031 -19.6031 -19.4690 -19.4690 -19.4219 -19.4219 -19.4048 -19.4048 -19.3584 -19.3584 -15.9830 -15.9830 -15.6974 -15.6974 -3.6221 -3.6221 -2.7184 -2.7184 1.1683 1.1683 1.1876 1.1876 1.4010 1.4010 1.4234 1.4234 5.0172 5.0172 8.5514 8.5514 11.4729 11.4729 12.3517 12.3517 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 = 0.2857-0.0854 0.2496 ( 4118 PWs) bands (ev): -47.5578 -47.5578 -47.5453 -47.5453 -19.6533 -19.6533 -19.6123 -19.6123 -19.4705 -19.4705 -19.4355 -19.4355 -19.4025 -19.4025 -19.3678 -19.3678 -15.9356 -15.9356 -15.6773 -15.6773 -3.5554 -3.5554 -2.7441 -2.7441 0.9153 0.9153 1.0728 1.0728 1.1992 1.1992 1.4115 1.4115 5.4131 5.4131 8.8323 8.8323 11.2459 11.2459 12.4861 12.4861 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 = 0.2857-0.0854 0.4992 ( 4106 PWs) bands (ev): -47.5547 -47.5547 -47.5461 -47.5461 -19.6604 -19.6604 -19.6350 -19.6350 -19.4779 -19.4779 -19.4574 -19.4574 -19.4031 -19.4031 -19.3804 -19.3804 -15.8211 -15.8211 -15.6406 -15.6406 -3.3816 -3.3816 -2.8266 -2.8266 0.3987 0.3987 0.4816 0.4816 1.2361 1.2361 1.3837 1.3837 6.2909 6.2909 9.2560 9.2560 10.4871 10.4871 12.4626 12.4626 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 = 0.2857-0.0854 0.7488 ( 4123 PWs) bands (ev): -47.5511 -47.5511 -47.5480 -47.5480 -19.6675 -19.6675 -19.6587 -19.6587 -19.4827 -19.4827 -19.4747 -19.4747 -19.3981 -19.3981 -19.3894 -19.3894 -15.7029 -15.7029 -15.6379 -15.6379 -3.1658 -3.1658 -2.9704 -2.9704 0.0441 0.0441 0.0779 0.0779 1.2874 1.2874 1.3402 1.3402 7.3551 7.3551 8.5127 8.5127 10.7214 10.7214 11.5656 11.5656 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 = 0.2857 0.1749-0.0000 ( 4111 PWs) bands (ev): -47.5578 -47.5578 -47.5452 -47.5452 -19.6541 -19.6541 -19.6105 -19.6105 -19.4713 -19.4713 -19.4348 -19.4348 -19.4024 -19.4024 -19.3674 -19.3674 -15.9670 -15.9670 -15.6484 -15.6484 -3.6599 -3.6599 -2.5774 -2.5774 0.8718 0.8718 1.1143 1.1143 1.1569 1.1569 1.4273 1.4273 5.2387 5.2387 9.1477 9.1477 11.3203 11.3203 12.0790 12.0790 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 = 0.2857 0.1749 0.2496 ( 4121 PWs) bands (ev): -47.5567 -47.5567 -47.5453 -47.5453 -19.6543 -19.6543 -19.6167 -19.6167 -19.4715 -19.4715 -19.4450 -19.4450 -19.4040 -19.4040 -19.3753 -19.3753 -15.9244 -15.9244 -15.6368 -15.6368 -3.5850 -3.5850 -2.6107 -2.6107 0.8524 0.8524 0.9082 0.9082 1.0608 1.0608 1.2281 1.2281 5.6221 5.6221 9.3960 9.3960 11.2508 11.2508 12.2556 12.2556 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 = 0.2857 0.1749 0.4992 ( 4123 PWs) bands (ev): -47.5539 -47.5539 -47.5460 -47.5460 -19.6570 -19.6570 -19.6337 -19.6337 -19.4777 -19.4777 -19.4613 -19.4613 -19.4091 -19.4091 -19.3861 -19.3861 -15.8199 -15.8199 -15.6198 -15.6198 -3.3864 -3.3864 -2.7151 -2.7151 0.4140 0.4140 0.4510 0.4510 1.0217 1.0217 1.1709 1.1709 6.4997 6.4997 9.7932 9.7932 10.5638 10.5638 12.5317 12.5317 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 = 0.2857 0.1749 0.7488 ( 4110 PWs) bands (ev): -47.5505 -47.5505 -47.5477 -47.5477 -19.6604 -19.6604 -19.6520 -19.6520 -19.4862 -19.4862 -19.4708 -19.4708 -19.4073 -19.4073 -19.3932 -19.3932 -15.7071 -15.7071 -15.6353 -15.6353 -3.1314 -3.1314 -2.8933 -2.8933 0.0621 0.0621 0.0798 0.0798 1.0904 1.0904 1.1447 1.1447 7.6019 7.6019 8.8504 8.8504 10.8461 10.8461 11.6486 11.6486 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 = 0.4286 0.6528-0.0000 ( 4112 PWs) bands (ev): -47.5511 -47.5511 -47.5480 -47.5480 -19.6674 -19.6674 -19.6588 -19.6588 -19.4839 -19.4839 -19.4754 -19.4754 -19.3971 -19.3971 -19.3880 -19.3880 -15.8114 -15.8114 -15.5350 -15.5350 -3.4088 -3.4088 -2.5824 -2.5824 -0.1820 -0.1820 0.2220 0.2220 1.1985 1.1985 1.3980 1.3980 7.3010 7.3010 8.5839 8.5839 10.7092 10.7092 11.7622 11.7622 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 = 0.4286 0.6528 0.2496 ( 4113 PWs) bands (ev): -47.5505 -47.5505 -47.5476 -47.5476 -19.6613 -19.6613 -19.6531 -19.6531 -19.4866 -19.4866 -19.4714 -19.4714 -19.4060 -19.4060 -19.3920 -19.3920 -15.7972 -15.7972 -15.5473 -15.5473 -3.3489 -3.3489 -2.6023 -2.6023 -0.1037 -0.1037 0.2612 0.2612 1.0153 1.0153 1.1853 1.1853 7.5744 7.5744 8.8039 8.8039 10.8645 10.8645 11.7551 11.7551 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 = 0.4286 0.6528 0.4992 ( 4111 PWs) bands (ev): -47.5490 -47.5490 -47.5470 -47.5470 -19.6496 -19.6496 -19.6424 -19.6424 -19.4892 -19.4892 -19.4676 -19.4676 -19.4199 -19.4199 -19.4009 -19.4009 -15.7573 -15.7573 -15.5830 -15.5830 -3.1910 -3.1910 -2.6721 -2.6721 0.0759 0.0759 0.3137 0.3137 0.6527 0.6527 0.7949 0.7949 8.2146 8.2146 9.4295 9.4295 11.0001 11.0001 11.4104 11.4104 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 = 0.4286 0.6528 0.7488 ( 4093 PWs) bands (ev): -47.5475 -47.5475 -47.5468 -47.5468 -19.6417 -19.6417 -19.6377 -19.6377 -19.4867 -19.4867 -19.4726 -19.4726 -19.4206 -19.4206 -19.4091 -19.4091 -15.6998 -15.6998 -15.6373 -15.6373 -2.9897 -2.9897 -2.8043 -2.8043 0.1715 0.1715 0.2273 0.2273 0.5088 0.5088 0.5946 0.5946 9.0656 9.0656 10.1015 10.1015 10.3287 10.3287 11.0505 11.0505 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 = 0.4286 0.9131-0.0000 ( 4111 PWs) bands (ev): -47.5510 -47.5510 -47.5480 -47.5480 -19.6688 -19.6688 -19.6583 -19.6583 -19.4837 -19.4837 -19.4753 -19.4753 -19.3968 -19.3968 -19.3882 -19.3882 -15.8023 -15.8023 -15.5434 -15.5434 -3.3562 -3.3562 -2.6562 -2.6562 -0.1884 -0.1884 0.2449 0.2449 1.2126 1.2126 1.3828 1.3828 7.3278 7.3278 8.7282 8.7282 10.3202 10.3202 11.9095 11.9095 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 = 0.4286 0.9131 0.2496 ( 4118 PWs) bands (ev): -47.5504 -47.5504 -47.5477 -47.5477 -19.6621 -19.6621 -19.6531 -19.6531 -19.4867 -19.4867 -19.4712 -19.4712 -19.4058 -19.4058 -19.3920 -19.3920 -15.7889 -15.7889 -15.5548 -15.5548 -3.3024 -3.3024 -2.6696 -2.6696 -0.1051 -0.1051 0.2792 0.2792 1.0344 1.0344 1.1684 1.1684 7.6115 7.6115 8.9157 8.9157 10.4878 10.4878 11.9106 11.9106 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 = 0.4286 0.9131 0.4992 ( 4101 PWs) bands (ev): -47.5489 -47.5489 -47.5471 -47.5471 -19.6495 -19.6495 -19.6431 -19.6431 -19.4894 -19.4894 -19.4673 -19.4673 -19.4198 -19.4198 -19.4008 -19.4008 -15.7512 -15.7512 -15.5881 -15.5881 -3.1619 -3.1619 -2.7218 -2.7218 0.0912 0.0912 0.3185 0.3185 0.6771 0.6771 0.7756 0.7756 8.2973 8.2973 9.4225 9.4225 10.7116 10.7116 11.6531 11.6531 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 = 0.4286 0.9131 0.7488 ( 4096 PWs) bands (ev): -47.5475 -47.5475 -47.5468 -47.5468 -19.6417 -19.6417 -19.6381 -19.6381 -19.4870 -19.4870 -19.4722 -19.4722 -19.4209 -19.4209 -19.4088 -19.4088 -15.6972 -15.6972 -15.6386 -15.6386 -2.9860 -2.9860 -2.8288 -2.8288 0.2081 0.2081 0.2412 0.2412 0.4991 0.4991 0.5837 0.5837 9.2180 9.2180 10.0654 10.0654 10.3474 10.3474 10.7028 10.7028 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 = 0.4286 1.1734-0.0000 ( 4116 PWs) bands (ev): -47.5547 -47.5547 -47.5461 -47.5461 -19.6609 -19.6609 -19.6367 -19.6367 -19.4788 -19.4788 -19.4578 -19.4578 -19.4023 -19.4023 -19.3793 -19.3793 -15.8450 -15.8450 -15.6186 -15.6186 -3.3239 -3.3239 -2.8490 -2.8490 0.2231 0.2231 0.6555 0.6555 1.2331 1.2331 1.3528 1.3528 6.4488 6.4488 9.1181 9.1181 10.4463 10.4463 12.5627 12.5628 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 = 0.4286 1.1734 0.2496 ( 4110 PWs) bands (ev): -47.5538 -47.5538 -47.5461 -47.5461 -19.6574 -19.6574 -19.6367 -19.6367 -19.4780 -19.4780 -19.4618 -19.4618 -19.4080 -19.4080 -19.3849 -19.3849 -15.8216 -15.8216 -15.6165 -15.6165 -3.2790 -3.2790 -2.8532 -2.8532 0.2897 0.2897 0.6529 0.6529 1.0452 1.0452 1.1214 1.1214 6.7278 6.7278 9.3541 9.3541 10.6201 10.6201 12.1362 12.1362 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 = 0.4286 1.1734 0.4992 ( 4104 PWs) bands (ev): -47.5515 -47.5515 -47.5462 -47.5462 -19.6517 -19.6517 -19.6392 -19.6392 -19.4815 -19.4815 -19.4668 -19.4668 -19.4180 -19.4180 -19.3943 -19.3943 -15.7623 -15.7623 -15.6186 -15.6186 -3.1665 -3.1665 -2.8769 -2.8769 0.4424 0.4424 0.5290 0.5290 0.6172 0.6172 0.8388 0.8388 7.4117 7.4117 9.8039 9.8039 10.9705 10.9705 11.1262 11.1262 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 = 0.4286 1.1734 0.7488 ( 4091 PWs) bands (ev): -47.5490 -47.5490 -47.5470 -47.5470 -19.6499 -19.6499 -19.6437 -19.6437 -19.4890 -19.4890 -19.4667 -19.4667 -19.4205 -19.4205 -19.4008 -19.4008 -15.6934 -15.6934 -15.6416 -15.6416 -3.0381 -3.0381 -2.9369 -2.9369 0.2697 0.2697 0.2874 0.2874 0.6466 0.6466 0.7658 0.7658 8.3300 8.3300 9.3878 9.3878 10.7996 10.7996 11.1379 11.1379 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 = 0.4286 1.4337-0.0000 ( 4108 PWs) bands (ev): -47.5577 -47.5577 -47.5453 -47.5453 -19.6517 -19.6517 -19.6159 -19.6159 -19.4701 -19.4701 -19.4367 -19.4367 -19.4024 -19.4024 -19.3671 -19.3671 -15.9046 -15.9046 -15.7067 -15.7067 -3.3099 -3.3099 -3.0339 -3.0339 0.8318 0.8318 1.1913 1.1913 1.2529 1.2529 1.3240 1.3240 5.7802 5.7802 8.2421 8.2421 11.8043 11.8043 12.2185 12.2185 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 = 0.4286 1.4337 0.2496 ( 4119 PWs) bands (ev): -47.5566 -47.5566 -47.5454 -47.5454 -19.6527 -19.6527 -19.6217 -19.6217 -19.4702 -19.4702 -19.4469 -19.4469 -19.4039 -19.4039 -19.3748 -19.3748 -15.8686 -15.8686 -15.6880 -15.6880 -3.2713 -3.2713 -3.0324 -3.0324 0.8571 0.8571 0.9905 0.9905 1.0593 1.0593 1.2210 1.2210 6.0735 6.0735 8.5305 8.5305 11.6885 11.6885 12.0192 12.0192 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 = 0.4286 1.4337 0.4992 ( 4108 PWs) bands (ev): -47.5538 -47.5538 -47.5461 -47.5461 -19.6574 -19.6574 -19.6376 -19.6376 -19.4762 -19.4762 -19.4625 -19.4625 -19.4083 -19.4083 -19.3853 -19.3853 -15.7812 -15.7812 -15.6526 -15.6526 -3.1822 -3.1822 -3.0354 -3.0354 0.5196 0.5196 0.5343 0.5343 0.9648 0.9648 1.1986 1.1986 6.7626 6.7626 9.0315 9.0315 10.6944 10.6944 12.4741 12.4744 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 = 0.4286 1.4337 0.7488 ( 4098 PWs) bands (ev): -47.5504 -47.5504 -47.5477 -47.5477 -19.6626 -19.6626 -19.6550 -19.6550 -19.4853 -19.4853 -19.4701 -19.4701 -19.4066 -19.4066 -19.3923 -19.3923 -15.6911 -15.6911 -15.6442 -15.6442 -3.0998 -3.0998 -3.0541 -3.0541 0.1819 0.1819 0.1985 0.1985 1.0652 1.0652 1.1490 1.1490 7.6424 7.6424 8.6095 8.6095 10.7275 10.7275 11.5353 11.5353 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 = 0.4286-0.1281 0.0000 ( 4116 PWs) bands (ev): -47.5589 -47.5589 -47.5451 -47.5451 -19.6496 -19.6496 -19.6067 -19.6067 -19.4681 -19.4681 -19.4235 -19.4235 -19.4047 -19.4047 -19.3583 -19.3583 -15.9413 -15.9413 -15.7365 -15.7365 -3.3960 -3.3960 -3.0078 -3.0078 1.1565 1.1565 1.2344 1.2344 1.3364 1.3364 1.4523 1.4523 5.4038 5.4038 7.9770 7.9770 11.9732 11.9732 12.2131 12.2131 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 = 0.4286-0.1281 0.2496 ( 4112 PWs) bands (ev): -47.5577 -47.5577 -47.5453 -47.5453 -19.6519 -19.6519 -19.6155 -19.6155 -19.4695 -19.4695 -19.4369 -19.4369 -19.4024 -19.4024 -19.3676 -19.3676 -15.8985 -15.8985 -15.7114 -15.7114 -3.3528 -3.3528 -3.0111 -3.0111 0.9815 0.9815 1.0426 1.0426 1.1744 1.1744 1.4393 1.4393 5.7270 5.7270 8.2820 8.2820 11.4829 11.4829 12.4092 12.4092 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 = 0.4286-0.1281 0.4992 ( 4109 PWs) bands (ev): -47.5547 -47.5547 -47.5461 -47.5461 -19.6607 -19.6607 -19.6375 -19.6375 -19.4767 -19.4767 -19.4583 -19.4583 -19.4026 -19.4026 -19.3801 -19.3801 -15.7958 -15.7958 -15.6623 -15.6623 -3.2503 -3.2503 -3.0283 -3.0283 0.4635 0.4635 0.5149 0.5149 1.2187 1.2187 1.4028 1.4028 6.4605 6.4605 8.7847 8.7847 10.5517 10.5517 12.4694 12.4694 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 = 0.4286-0.1281 0.7488 ( 4110 PWs) bands (ev): -47.5511 -47.5511 -47.5480 -47.5480 -19.6690 -19.6690 -19.6605 -19.6605 -19.4817 -19.4817 -19.4745 -19.4745 -19.3975 -19.3975 -19.3889 -19.3889 -15.6927 -15.6927 -15.6438 -15.6438 -3.1453 -3.1453 -3.0709 -3.0709 0.1163 0.1163 0.1462 0.1462 1.2812 1.2812 1.3470 1.3470 7.3627 7.3627 8.3317 8.3317 10.6785 10.6785 11.5406 11.5406 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 = 0.4286 0.1322-0.0000 ( 4122 PWs) bands (ev): -47.5578 -47.5578 -47.5453 -47.5453 -19.6526 -19.6526 -19.6142 -19.6142 -19.4705 -19.4705 -19.4361 -19.4361 -19.4025 -19.4025 -19.3672 -19.3672 -15.9270 -15.9270 -15.6855 -15.6855 -3.4743 -3.4743 -2.8376 -2.8376 0.8430 0.8430 1.1687 1.1687 1.2094 1.2094 1.3701 1.3701 5.5889 5.5889 8.5225 8.5225 11.8521 11.8521 11.9399 11.9399 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 = 0.4286 0.1322 0.2496 ( 4112 PWs) bands (ev): -47.5567 -47.5567 -47.5454 -47.5454 -19.6532 -19.6532 -19.6201 -19.6201 -19.4705 -19.4705 -19.4463 -19.4463 -19.4039 -19.4039 -19.3749 -19.3749 -15.8886 -15.8886 -15.6694 -15.6694 -3.4204 -3.4204 -2.8510 -2.8510 0.8587 0.8587 0.9592 0.9592 1.0622 1.0622 1.2249 1.2249 5.9134 5.9134 8.7971 8.7971 11.5557 11.5557 12.0860 12.0860 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 = 0.4286 0.1322 0.4992 ( 4110 PWs) bands (ev): -47.5538 -47.5538 -47.5460 -47.5460 -19.6572 -19.6572 -19.6364 -19.6364 -19.4767 -19.4767 -19.4621 -19.4621 -19.4085 -19.4085 -19.3855 -19.3855 -15.7949 -15.7949 -15.6407 -15.6407 -3.2842 -3.2842 -2.8986 -2.8986 0.4800 0.4800 0.5162 0.5162 0.9804 0.9804 1.1927 1.1927 6.6688 6.6688 9.2610 9.2610 10.6518 10.6518 12.5246 12.5247 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 = 0.4286 0.1322 0.7488 ( 4114 PWs) bands (ev): -47.5505 -47.5505 -47.5477 -47.5477 -19.6620 -19.6620 -19.6541 -19.6541 -19.4856 -19.4856 -19.4704 -19.4704 -19.4068 -19.4068 -19.3926 -19.3926 -15.6966 -15.6966 -15.6408 -15.6408 -3.1247 -3.1247 -2.9903 -2.9903 0.1434 0.1434 0.1638 0.1638 1.0722 1.0722 1.1488 1.1488 7.6258 7.6258 8.6896 8.6896 10.7564 10.7564 11.5736 11.5736 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 = 0.4286 0.3925-0.0000 ( 4113 PWs) bands (ev): -47.5548 -47.5548 -47.5461 -47.5461 -19.6607 -19.6607 -19.6353 -19.6353 -19.4790 -19.4790 -19.4576 -19.4576 -19.4025 -19.4025 -19.3793 -19.3793 -15.8680 -15.8680 -15.5969 -15.5969 -3.4667 -3.4667 -2.6628 -2.6628 0.2349 0.2349 0.6156 0.6156 1.1946 1.1946 1.3938 1.3938 6.2813 6.2813 9.2873 9.2873 10.6512 10.6512 12.1697 12.1697 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 = 0.4286 0.3925 0.2496 ( 4111 PWs) bands (ev): -47.5539 -47.5539 -47.5460 -47.5460 -19.6573 -19.6573 -19.6352 -19.6352 -19.4781 -19.4781 -19.4617 -19.4617 -19.4083 -19.4083 -19.3850 -19.3850 -15.8425 -15.8425 -15.5973 -15.5973 -3.4061 -3.4061 -2.6827 -2.6827 0.2915 0.2915 0.6219 0.6219 0.9885 0.9885 1.1708 1.1708 6.5772 6.5772 9.5229 9.5229 10.8300 10.8300 11.9173 11.9173 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 = 0.4286 0.3925 0.4992 ( 4104 PWs) bands (ev): -47.5516 -47.5516 -47.5461 -47.5461 -19.6517 -19.6517 -19.6377 -19.6377 -19.4812 -19.4812 -19.4670 -19.4670 -19.4182 -19.4182 -19.3946 -19.3946 -15.7772 -15.7772 -15.6059 -15.6059 -3.2483 -3.2483 -2.7503 -2.7503 0.3697 0.3697 0.5501 0.5501 0.5884 0.5884 0.8617 0.8617 7.2959 7.2959 10.0281 10.0281 10.9066 10.9066 11.2589 11.2589 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 = 0.4286 0.3925 0.7488 ( 4110 PWs) bands (ev): -47.5490 -47.5490 -47.5470 -47.5470 -19.6494 -19.6494 -19.6427 -19.6427 -19.4890 -19.4890 -19.4670 -19.4670 -19.4206 -19.4206 -19.4013 -19.4013 -15.6997 -15.6997 -15.6381 -15.6381 -3.0519 -3.0519 -2.8755 -2.8755 0.2098 0.2098 0.2318 0.2318 0.6760 0.6760 0.7780 0.7780 8.2587 8.2587 9.4086 9.4086 10.9081 10.9081 11.3626 11.3626 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 3.2623 ev ! total energy = -262.08583202 Ry Harris-Foulkes estimate = -262.08583203 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -190.01876572 Ry hartree contribution = 106.41111423 Ry xc contribution = -46.27858231 Ry ewald contribution = -132.19959823 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file NaHO.save init_run : 2.06s CPU 2.12s WALL ( 1 calls) electrons : 111.15s CPU 113.42s WALL ( 1 calls) Called by init_run: wfcinit : 1.95s CPU 1.98s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 95.78s CPU 97.77s WALL ( 16 calls) sum_band : 15.06s CPU 15.32s WALL ( 16 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.09s CPU 0.09s WALL ( 17 calls) newd : 0.10s CPU 0.10s WALL ( 17 calls) mix_rho : 0.06s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.20s WALL ( 3300 calls) cegterg : 93.94s CPU 95.51s WALL ( 1600 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.47s WALL ( 1600 calls) addusdens : 0.06s CPU 0.07s WALL ( 16 calls) Called by *egterg: h_psi : 64.40s CPU 65.52s WALL ( 6621 calls) s_psi : 1.03s CPU 0.99s WALL ( 6621 calls) g_psi : 0.10s CPU 0.14s WALL ( 4921 calls) cdiaghg : 22.70s CPU 23.14s WALL ( 6521 calls) cegterg:over : 2.25s CPU 2.19s WALL ( 4921 calls) cegterg:upda : 2.03s CPU 1.97s WALL ( 4921 calls) cegterg:last : 0.75s CPU 0.83s WALL ( 1600 calls) cdiaghg:chol : 1.40s CPU 1.30s WALL ( 6521 calls) cdiaghg:inve : 0.61s CPU 0.55s WALL ( 6521 calls) cdiaghg:para : 1.28s CPU 1.42s WALL ( 13042 calls) Called by h_psi: h_psi:vloc : 61.12s CPU 62.14s WALL ( 6621 calls) h_psi:vnl : 3.15s CPU 3.24s WALL ( 6621 calls) add_vuspsi : 1.27s CPU 1.22s WALL ( 6621 calls) General routines calbec : 2.52s CPU 2.64s WALL ( 8221 calls) fft : 0.16s CPU 0.17s WALL ( 511 calls) ffts : 0.03s CPU 0.02s WALL ( 132 calls) fftw : 67.19s CPU 68.49s WALL ( 764268 calls) interpolate : 0.08s CPU 0.07s WALL ( 132 calls) Parallel routines fft_scatter : 22.39s CPU 22.81s WALL ( 764911 calls) PWSCF : 1m57.29s CPU 2m 2.18s WALL This run was terminated on: 19:56:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=