Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:11:43 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 35 17 5 1114 388 67 Max 37 18 6 1117 406 72 Sum 1265 639 189 40183 14275 2455 bravais-lattice index = 14 lattice parameter (alat) = 6.9873 a.u. unit-cell volume = 402.9073 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.987268 celldm(2)= 1.000000 celldm(3)= 1.191615 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.132617 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.132617 0.991167 0.000000 ) a(3) = ( 0.000000 0.000000 1.191615 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.133799 -0.000000 ) b(2) = ( 0.000000 1.008911 -0.000000 ) b(3) = ( 0.000000 0.000000 0.839197 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 100 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1398662), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.2797324), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.4195987), wk = 0.0034014 k( 5) = ( 0.0000000 0.1441302 -0.0000000), wk = 0.0068027 k( 6) = ( 0.0000000 0.1441302 0.1398662), wk = 0.0136054 k( 7) = ( 0.0000000 0.1441302 0.2797324), wk = 0.0136054 k( 8) = ( 0.0000000 0.1441302 -0.4195987), wk = 0.0068027 k( 9) = ( 0.0000000 0.2882604 -0.0000000), wk = 0.0068027 k( 10) = ( 0.0000000 0.2882604 0.1398662), wk = 0.0136054 k( 11) = ( 0.0000000 0.2882604 0.2797324), wk = 0.0136054 k( 12) = ( 0.0000000 0.2882604 -0.4195987), wk = 0.0068027 k( 13) = ( 0.0000000 0.4323906 -0.0000000), wk = 0.0068027 k( 14) = ( 0.0000000 0.4323906 0.1398662), wk = 0.0136054 k( 15) = ( 0.0000000 0.4323906 0.2797324), wk = 0.0136054 k( 16) = ( 0.0000000 0.4323906 -0.4195987), wk = 0.0068027 k( 17) = ( 0.1428571 0.0191142 -0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 0.0191142 0.1398662), wk = 0.0136054 k( 19) = ( 0.1428571 0.0191142 0.2797324), wk = 0.0136054 k( 20) = ( 0.1428571 0.0191142 -0.4195987), wk = 0.0068027 k( 21) = ( 0.1428571 0.1632444 -0.0000000), wk = 0.0068027 k( 22) = ( 0.1428571 0.1632444 0.1398662), wk = 0.0136054 k( 23) = ( 0.1428571 0.1632444 0.2797324), wk = 0.0136054 k( 24) = ( 0.1428571 0.1632444 -0.4195987), wk = 0.0068027 k( 25) = ( 0.1428571 0.3073746 -0.0000000), wk = 0.0068027 k( 26) = ( 0.1428571 0.3073746 0.1398662), wk = 0.0136054 k( 27) = ( 0.1428571 0.3073746 0.2797324), wk = 0.0136054 k( 28) = ( 0.1428571 0.3073746 -0.4195987), wk = 0.0068027 k( 29) = ( 0.1428571 0.4515048 -0.0000000), wk = 0.0068027 k( 30) = ( 0.1428571 0.4515048 0.1398662), wk = 0.0136054 k( 31) = ( 0.1428571 0.4515048 0.2797324), wk = 0.0136054 k( 32) = ( 0.1428571 0.4515048 -0.4195987), wk = 0.0068027 k( 33) = ( 0.1428571 -0.4132764 0.0000000), wk = 0.0068027 k( 34) = ( 0.1428571 -0.4132764 0.1398662), wk = 0.0136054 k( 35) = ( 0.1428571 -0.4132764 0.2797324), wk = 0.0136054 k( 36) = ( 0.1428571 -0.4132764 -0.4195987), wk = 0.0068027 k( 37) = ( 0.1428571 -0.2691462 0.0000000), wk = 0.0068027 k( 38) = ( 0.1428571 -0.2691462 0.1398662), wk = 0.0136054 k( 39) = ( 0.1428571 -0.2691462 0.2797324), wk = 0.0136054 k( 40) = ( 0.1428571 -0.2691462 -0.4195987), wk = 0.0068027 k( 41) = ( 0.1428571 -0.1250160 0.0000000), wk = 0.0068027 k( 42) = ( 0.1428571 -0.1250160 0.1398662), wk = 0.0136054 k( 43) = ( 0.1428571 -0.1250160 0.2797324), wk = 0.0136054 k( 44) = ( 0.1428571 -0.1250160 -0.4195987), wk = 0.0068027 k( 45) = ( 0.2857143 0.0382283 -0.0000000), wk = 0.0068027 k( 46) = ( 0.2857143 0.0382283 0.1398662), wk = 0.0136054 k( 47) = ( 0.2857143 0.0382283 0.2797324), wk = 0.0136054 k( 48) = ( 0.2857143 0.0382283 -0.4195987), wk = 0.0068027 k( 49) = ( 0.2857143 0.1823585 -0.0000000), wk = 0.0068027 k( 50) = ( 0.2857143 0.1823585 0.1398662), wk = 0.0136054 k( 51) = ( 0.2857143 0.1823585 0.2797324), wk = 0.0136054 k( 52) = ( 0.2857143 0.1823585 -0.4195987), wk = 0.0068027 k( 53) = ( 0.2857143 0.3264887 -0.0000000), wk = 0.0068027 k( 54) = ( 0.2857143 0.3264887 0.1398662), wk = 0.0136054 k( 55) = ( 0.2857143 0.3264887 0.2797324), wk = 0.0136054 k( 56) = ( 0.2857143 0.3264887 -0.4195987), wk = 0.0068027 k( 57) = ( 0.2857143 0.4706189 -0.0000000), wk = 0.0068027 k( 58) = ( 0.2857143 0.4706189 0.1398662), wk = 0.0136054 k( 59) = ( 0.2857143 0.4706189 0.2797324), wk = 0.0136054 k( 60) = ( 0.2857143 0.4706189 -0.4195987), wk = 0.0068027 k( 61) = ( 0.2857143 -0.3941623 0.0000000), wk = 0.0068027 k( 62) = ( 0.2857143 -0.3941623 0.1398662), wk = 0.0136054 k( 63) = ( 0.2857143 -0.3941623 0.2797324), wk = 0.0136054 k( 64) = ( 0.2857143 -0.3941623 -0.4195987), wk = 0.0068027 k( 65) = ( 0.2857143 -0.2500321 -0.0000000), wk = 0.0068027 k( 66) = ( 0.2857143 -0.2500321 0.1398662), wk = 0.0136054 k( 67) = ( 0.2857143 -0.2500321 0.2797324), wk = 0.0136054 k( 68) = ( 0.2857143 -0.2500321 -0.4195987), wk = 0.0068027 k( 69) = ( 0.2857143 -0.1059019 -0.0000000), wk = 0.0068027 k( 70) = ( 0.2857143 -0.1059019 0.1398662), wk = 0.0136054 k( 71) = ( 0.2857143 -0.1059019 0.2797324), wk = 0.0136054 k( 72) = ( 0.2857143 -0.1059019 -0.4195987), wk = 0.0068027 k( 73) = ( 0.4285714 0.0573425 -0.0000000), wk = 0.0068027 k( 74) = ( 0.4285714 0.0573425 0.1398662), wk = 0.0136054 k( 75) = ( 0.4285714 0.0573425 0.2797324), wk = 0.0136054 k( 76) = ( 0.4285714 0.0573425 -0.4195987), wk = 0.0068027 k( 77) = ( 0.4285714 0.2014727 -0.0000000), wk = 0.0068027 k( 78) = ( 0.4285714 0.2014727 0.1398662), wk = 0.0136054 k( 79) = ( 0.4285714 0.2014727 0.2797324), wk = 0.0136054 k( 80) = ( 0.4285714 0.2014727 -0.4195987), wk = 0.0068027 k( 81) = ( 0.4285714 0.3456029 -0.0000000), wk = 0.0068027 k( 82) = ( 0.4285714 0.3456029 0.1398662), wk = 0.0136054 k( 83) = ( 0.4285714 0.3456029 0.2797324), wk = 0.0136054 k( 84) = ( 0.4285714 0.3456029 -0.4195987), wk = 0.0068027 k( 85) = ( 0.4285714 0.4897331 -0.0000000), wk = 0.0068027 k( 86) = ( 0.4285714 0.4897331 0.1398662), wk = 0.0136054 k( 87) = ( 0.4285714 0.4897331 0.2797324), wk = 0.0136054 k( 88) = ( 0.4285714 0.4897331 -0.4195987), wk = 0.0068027 k( 89) = ( 0.4285714 -0.3750481 -0.0000000), wk = 0.0068027 k( 90) = ( 0.4285714 -0.3750481 0.1398662), wk = 0.0136054 k( 91) = ( 0.4285714 -0.3750481 0.2797324), wk = 0.0136054 k( 92) = ( 0.4285714 -0.3750481 -0.4195987), wk = 0.0068027 k( 93) = ( 0.4285714 -0.2309179 -0.0000000), wk = 0.0068027 k( 94) = ( 0.4285714 -0.2309179 0.1398662), wk = 0.0136054 k( 95) = ( 0.4285714 -0.2309179 0.2797324), wk = 0.0136054 k( 96) = ( 0.4285714 -0.2309179 -0.4195987), wk = 0.0068027 k( 97) = ( 0.4285714 -0.0867877 -0.0000000), wk = 0.0068027 k( 98) = ( 0.4285714 -0.0867877 0.1398662), wk = 0.0136054 k( 99) = ( 0.4285714 -0.0867877 0.2797324), wk = 0.0136054 k( 100) = ( 0.4285714 -0.0867877 -0.4195987), wk = 0.0068027 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0068027 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0136054 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0068027 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0068027 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0136054 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0068027 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0068027 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0136054 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0068027 k( 17) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 -0.0000000 0.1666667), wk = 0.0136054 k( 19) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0136054 k( 20) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0068027 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0068027 k( 22) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0136054 k( 23) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 24) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0068027 k( 25) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0068027 k( 26) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0136054 k( 27) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 28) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0068027 k( 29) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0068027 k( 30) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0136054 k( 31) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 32) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0068027 k( 33) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0068027 k( 34) = ( 0.1428571 -0.4285714 0.1666667), wk = 0.0136054 k( 35) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 36) = ( 0.1428571 -0.4285714 -0.5000000), wk = 0.0068027 k( 37) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0068027 k( 38) = ( 0.1428571 -0.2857143 0.1666667), wk = 0.0136054 k( 39) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 40) = ( 0.1428571 -0.2857143 -0.5000000), wk = 0.0068027 k( 41) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0068027 k( 42) = ( 0.1428571 -0.1428571 0.1666667), wk = 0.0136054 k( 43) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 44) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0068027 k( 45) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0068027 k( 46) = ( 0.2857143 -0.0000000 0.1666667), wk = 0.0136054 k( 47) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0136054 k( 48) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0068027 k( 49) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0068027 k( 50) = ( 0.2857143 0.1428571 0.1666667), wk = 0.0136054 k( 51) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 52) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0068027 k( 53) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0068027 k( 54) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0136054 k( 55) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 56) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0068027 k( 57) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0068027 k( 58) = ( 0.2857143 0.4285714 0.1666667), wk = 0.0136054 k( 59) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 60) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0068027 k( 61) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0068027 k( 62) = ( 0.2857143 -0.4285714 0.1666667), wk = 0.0136054 k( 63) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 64) = ( 0.2857143 -0.4285714 -0.5000000), wk = 0.0068027 k( 65) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0068027 k( 66) = ( 0.2857143 -0.2857143 0.1666667), wk = 0.0136054 k( 67) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 68) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0068027 k( 69) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0068027 k( 70) = ( 0.2857143 -0.1428571 0.1666667), wk = 0.0136054 k( 71) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 72) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0068027 k( 73) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0068027 k( 74) = ( 0.4285714 -0.0000000 0.1666667), wk = 0.0136054 k( 75) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0136054 k( 76) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0068027 k( 77) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0068027 k( 78) = ( 0.4285714 0.1428571 0.1666667), wk = 0.0136054 k( 79) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0136054 k( 80) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0068027 k( 81) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0068027 k( 82) = ( 0.4285714 0.2857143 0.1666667), wk = 0.0136054 k( 83) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 84) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0068027 k( 85) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0068027 k( 86) = ( 0.4285714 0.4285714 0.1666667), wk = 0.0136054 k( 87) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 88) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0068027 k( 89) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0068027 k( 90) = ( 0.4285714 -0.4285714 0.1666667), wk = 0.0136054 k( 91) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 92) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0068027 k( 93) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0068027 k( 94) = ( 0.4285714 -0.2857143 0.1666667), wk = 0.0136054 k( 95) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 96) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0068027 k( 97) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0068027 k( 98) = ( 0.4285714 -0.1428571 0.1666667), wk = 0.0136054 k( 99) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 100) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0068027 Dense grid: 40183 G-vectors FFT dimensions: ( 45, 45, 48) Smooth grid: 14275 G-vectors FFT dimensions: ( 30, 30, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 122, 40) NL pseudopotentials 0.10 Mb ( 61, 112) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1117) G-vector shells 0.00 Mb ( 536) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 122, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000014 0.000000 Initial potential from superposition of free atoms starting charge 31.99967, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 14.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.3 secs total energy = -98.09751302 Ry Harris-Foulkes estimate = -98.20898076 Ry estimated scf accuracy < 0.23616009 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.4 secs total energy = -98.12332845 Ry Harris-Foulkes estimate = -98.14609136 Ry estimated scf accuracy < 0.03691444 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 2.9 total cpu time spent up to now is 18.2 secs total energy = -98.12966280 Ry Harris-Foulkes estimate = -98.14158167 Ry estimated scf accuracy < 0.02533510 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-05, avg # of iterations = 2.1 total cpu time spent up to now is 22.9 secs total energy = -98.13546268 Ry Harris-Foulkes estimate = -98.13686164 Ry estimated scf accuracy < 0.00346897 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 2.3 total cpu time spent up to now is 27.2 secs total energy = -98.13605788 Ry Harris-Foulkes estimate = -98.13607226 Ry estimated scf accuracy < 0.00003919 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.2 total cpu time spent up to now is 32.5 secs total energy = -98.13607835 Ry Harris-Foulkes estimate = -98.13607952 Ry estimated scf accuracy < 0.00000424 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 36.9 secs total energy = -98.13607902 Ry Harris-Foulkes estimate = -98.13607919 Ry estimated scf accuracy < 0.00000047 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.2 total cpu time spent up to now is 41.3 secs total energy = -98.13607914 Ry Harris-Foulkes estimate = -98.13607915 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 45.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1799 PWs) bands (ev): -12.2269 -12.2269 -7.4709 -7.4709 -5.1341 -5.1341 -4.0941 -4.0941 -1.3300 -1.3300 -0.5395 -0.5395 0.6951 0.6951 1.6998 1.6998 1.7379 1.7379 4.2546 4.2546 4.6550 4.6550 4.8587 4.8587 5.0645 5.0645 5.8668 5.8668 6.6877 6.6877 8.8185 8.8185 9.2397 9.2397 10.5813 10.5813 12.0682 12.0682 12.1628 12.1628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1399 ( 1773 PWs) bands (ev): -12.0838 -12.0838 -8.2718 -8.2718 -4.1691 -4.1691 -3.9915 -3.9915 -1.2827 -1.2827 -0.4008 -0.4008 -0.0874 -0.0874 1.8722 1.8722 2.5309 2.5309 3.1487 3.1487 3.9426 3.9426 5.3434 5.3434 5.3460 5.3460 6.0831 6.0831 6.6141 6.6141 8.9040 8.9040 9.3893 9.3893 10.2378 10.2378 11.7757 11.7757 11.8013 11.8013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2797 ( 1785 PWs) bands (ev): -11.6901 -11.6901 -9.4178 -9.4178 -3.7376 -3.7376 -2.6306 -2.6306 -1.1804 -1.1804 -1.0036 -1.0036 -0.0773 -0.0773 1.9858 1.9858 2.3779 2.3779 3.2144 3.2144 3.4313 3.4313 4.2833 4.2833 4.7383 4.7383 7.1022 7.1022 7.3473 7.3473 8.9961 8.9961 9.3867 9.3867 9.7549 9.7549 11.1749 11.1749 11.2233 11.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.4196 ( 1780 PWs) bands (ev): -11.3484 -11.3484 -10.0328 -10.0328 -3.5681 -3.5681 -1.7691 -1.7691 -1.4078 -1.4078 -1.1247 -1.1247 0.0539 0.0539 1.4609 1.4609 2.9425 2.9425 3.0430 3.0430 3.3876 3.3876 3.7926 3.7926 4.1586 4.1586 7.6317 7.6317 8.3241 8.3241 8.4157 8.4157 8.9089 8.9089 10.0038 10.0038 10.9220 10.9220 10.9276 10.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1441-0.0000 ( 1784 PWs) bands (ev): -12.1534 -12.1534 -7.4141 -7.4141 -5.1788 -5.1788 -4.3108 -4.3108 -1.7565 -1.7565 -0.0184 -0.0184 0.3654 0.3654 1.5025 1.5025 2.1345 2.1345 3.8718 3.8718 4.5106 4.5106 5.0748 5.0748 5.1221 5.1221 6.3367 6.3367 6.6863 6.6863 8.8068 8.8068 9.5338 9.5338 10.0030 10.0030 11.6248 11.6248 12.4325 12.4325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1441 0.1399 ( 1782 PWs) bands (ev): -12.0116 -12.0116 -8.2025 -8.2025 -4.6038 -4.6038 -3.8112 -3.8112 -1.7040 -1.7040 -0.3967 -0.3967 0.0643 0.0643 2.0952 2.0952 2.3683 2.3683 3.3332 3.3332 3.7456 3.7456 5.3410 5.3410 5.6465 5.6465 6.2742 6.2742 6.5164 6.5164 8.9529 8.9529 9.4780 9.4780 9.8388 9.8388 11.3252 11.3252 12.6369 12.6369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1441 0.2797 ( 1781 PWs) bands (ev): -11.6223 -11.6223 -9.3367 -9.3367 -4.1946 -4.1946 -2.3688 -2.3688 -1.7639 -1.7639 -1.1015 -1.1015 0.1703 0.1703 2.0014 2.0014 2.6378 2.6378 3.2392 3.2392 3.2649 3.2649 4.6175 4.6175 5.2189 5.2189 6.9011 6.9011 7.1147 7.1147 8.7030 8.7030 9.2856 9.2856 10.0279 10.0279 10.7431 10.7431 12.0239 12.0239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1441-0.4196 ( 1784 PWs) bands (ev): -11.2884 -11.2884 -9.9419 -9.9419 -3.9887 -3.9887 -2.0337 -2.0337 -1.4208 -1.4208 -1.1971 -1.1971 0.0854 0.0854 2.0006 2.0006 2.0338 2.0338 3.4776 3.4776 3.7575 3.7575 3.8896 3.8896 4.7960 4.7960 7.5282 7.5282 7.7272 7.7272 7.8192 7.8192 9.4759 9.4759 10.1673 10.1673 10.4158 10.4158 11.7338 11.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2883-0.0000 ( 1783 PWs) bands (ev): -11.9746 -11.9746 -7.2779 -7.2779 -5.5811 -5.5811 -4.4420 -4.4420 -2.0711 -2.0711 -0.3086 -0.3086 0.4898 0.4898 1.1429 1.1429 2.7905 2.7905 3.6029 3.6029 4.1342 4.1342 5.4255 5.4255 5.4997 5.4997 5.8686 5.8686 7.9230 7.9230 8.1169 8.1169 9.5874 9.5874 10.6423 10.6423 10.7972 10.7972 12.8708 12.8708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2883 0.1399 ( 1786 PWs) bands (ev): -11.8358 -11.8358 -8.0310 -8.0310 -5.3542 -5.3542 -3.5958 -3.5958 -2.1665 -2.1665 -0.8924 -0.8924 0.6228 0.6228 1.8203 1.8203 2.3668 2.3668 3.3234 3.3234 4.2955 4.2955 5.2266 5.2266 5.7039 5.7039 6.0109 6.0109 7.6414 7.6414 8.2453 8.2453 9.2442 9.2442 10.3634 10.3634 11.0217 11.0217 13.4259 13.4259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2883 0.2797 ( 1786 PWs) bands (ev): -11.4588 -11.4588 -9.1329 -9.1329 -4.9933 -4.9933 -2.6999 -2.6999 -1.9929 -1.9929 -1.1322 -1.1322 0.5743 0.5743 1.6757 1.6757 2.7774 2.7774 2.8537 2.8537 3.9221 3.9221 5.2705 5.2705 5.6090 5.6090 6.7731 6.7731 7.3082 7.3082 8.2409 8.2409 8.7078 8.7078 9.7606 9.7606 11.3494 11.3494 13.3973 13.3973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2883-0.4196 ( 1790 PWs) bands (ev): -11.1451 -11.1451 -9.7128 -9.7128 -4.7471 -4.7471 -3.1040 -3.1040 -1.1060 -1.1060 -0.7971 -0.7971 0.1260 0.1260 1.4307 1.4307 2.5238 2.5238 3.1187 3.1187 3.7543 3.7543 5.2070 5.2070 5.6489 5.6489 7.1785 7.1785 7.3627 7.3627 7.7865 7.7865 8.8307 8.8307 9.3603 9.3603 11.4544 11.4544 13.1798 13.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4324-0.0000 ( 1789 PWs) bands (ev): -11.8138 -11.8138 -7.1588 -7.1588 -6.0553 -6.0553 -4.3304 -4.3304 -2.1955 -2.1955 -0.7977 -0.7977 0.5881 0.5881 1.0311 1.0311 3.1894 3.1894 3.5363 3.5363 3.9025 3.9025 5.4689 5.4689 5.7020 5.7020 5.7499 5.7499 8.0311 8.0311 8.4666 8.4666 9.5547 9.5547 10.1740 10.1740 11.9571 11.9571 12.8226 12.8226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4324 0.1399 ( 1788 PWs) bands (ev): -11.6783 -11.6783 -7.8698 -7.8698 -5.9155 -5.9155 -3.4205 -3.4205 -2.4900 -2.4900 -1.1417 -1.1417 1.0119 1.0119 1.3953 1.3953 2.4941 2.4941 3.1226 3.1226 4.8144 4.8144 5.1244 5.1244 5.6648 5.6648 6.0284 6.0284 7.9192 7.9192 8.2062 8.2062 9.3190 9.3190 9.9731 9.9731 12.2501 12.2501 13.2528 13.2528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4324 0.2797 ( 1779 PWs) bands (ev): -11.3139 -11.3139 -8.9390 -8.9390 -5.5681 -5.5681 -3.2863 -3.2863 -1.7476 -1.7476 -1.1276 -1.1276 0.9421 0.9421 1.5335 1.5335 2.3836 2.3836 2.7713 2.7713 4.1392 4.1392 5.7584 5.7584 6.1030 6.1030 6.4789 6.4789 7.5763 7.5763 7.7321 7.7321 8.7343 8.7343 9.6220 9.6220 12.3534 12.3534 14.3856 14.3856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4324-0.4196 ( 1774 PWs) bands (ev): -11.0200 -11.0200 -9.4945 -9.4945 -5.2998 -5.2998 -3.7625 -3.7625 -1.0140 -1.0140 -0.3022 -0.3022 0.1482 0.1482 1.1687 1.1687 2.7432 2.7432 2.7571 2.7571 3.6245 3.6245 6.2235 6.2235 6.2394 6.2394 7.0035 7.0035 7.2582 7.2582 7.3167 7.3167 8.5062 8.5062 9.4124 9.4124 12.2737 12.2737 14.2787 14.2787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429 0.0191-0.0000 ( 1784 PWs) bands (ev): -12.1534 -12.1534 -7.4141 -7.4141 -5.1788 -5.1788 -4.3108 -4.3108 -1.7565 -1.7565 -0.0184 -0.0184 0.3654 0.3654 1.5025 1.5025 2.1345 2.1345 3.8718 3.8718 4.5106 4.5106 5.0748 5.0748 5.1221 5.1221 6.3367 6.3367 6.6863 6.6863 8.8068 8.8068 9.5338 9.5338 10.0030 10.0030 11.6248 11.6248 12.4325 12.4325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0191 0.1399 ( 1782 PWs) bands (ev): -12.0116 -12.0116 -8.2025 -8.2025 -4.6038 -4.6038 -3.8112 -3.8112 -1.7040 -1.7040 -0.3967 -0.3967 0.0643 0.0643 2.0952 2.0952 2.3683 2.3683 3.3332 3.3332 3.7456 3.7456 5.3410 5.3410 5.6465 5.6465 6.2742 6.2742 6.5164 6.5164 8.9529 8.9529 9.4780 9.4780 9.8388 9.8388 11.3252 11.3252 12.6369 12.6369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0191 0.2797 ( 1781 PWs) bands (ev): -11.6223 -11.6223 -9.3367 -9.3367 -4.1946 -4.1946 -2.3688 -2.3688 -1.7639 -1.7639 -1.1015 -1.1015 0.1703 0.1703 2.0014 2.0014 2.6378 2.6378 3.2392 3.2392 3.2649 3.2649 4.6175 4.6175 5.2189 5.2189 6.9011 6.9011 7.1147 7.1147 8.7030 8.7030 9.2856 9.2856 10.0279 10.0279 10.7431 10.7431 12.0239 12.0239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0191-0.4196 ( 1784 PWs) bands (ev): -11.2884 -11.2884 -9.9419 -9.9419 -3.9887 -3.9887 -2.0337 -2.0337 -1.4208 -1.4208 -1.1971 -1.1971 0.0854 0.0854 2.0006 2.0006 2.0338 2.0338 3.4776 3.4776 3.7575 3.7575 3.8896 3.8896 4.7960 4.7960 7.5282 7.5282 7.7272 7.7272 7.8192 7.8192 9.4759 9.4759 10.1673 10.1673 10.4158 10.4158 11.7338 11.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1632-0.0000 ( 1783 PWs) bands (ev): -12.0689 -12.0689 -7.3497 -7.3497 -5.3686 -5.3686 -4.3539 -4.3539 -2.1597 -2.1597 0.0172 0.0172 0.6564 0.6564 1.1105 1.1105 2.3938 2.3938 3.5292 3.5292 4.7074 4.7074 4.9914 4.9914 5.5510 5.5510 6.8909 6.8909 7.2394 7.2394 8.0075 8.0075 9.4472 9.4472 10.2908 10.2908 10.9991 10.9991 12.6977 12.6977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1632 0.1399 ( 1784 PWs) bands (ev): -11.9286 -11.9286 -8.1191 -8.1191 -5.0381 -5.0381 -3.6010 -3.6010 -2.0737 -2.0737 -0.8236 -0.8236 0.7132 0.7132 1.9534 1.9534 2.0731 2.0731 3.4405 3.4405 4.0874 4.0874 5.4829 5.4829 5.5667 5.5667 6.9028 6.9028 6.9963 6.9963 8.2040 8.2040 9.5933 9.5933 10.0194 10.0194 10.6718 10.6718 12.4436 12.4436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1632 0.2797 ( 1781 PWs) bands (ev): -11.5455 -11.5455 -9.2367 -9.2367 -4.6835 -4.6835 -2.0285 -2.0285 -1.8731 -1.8731 -1.7624 -1.7624 0.6586 0.6586 1.4157 1.4157 2.8533 2.8533 3.1929 3.1929 3.7341 3.7341 5.0851 5.0851 5.3644 5.3644 7.0847 7.0847 7.4489 7.4489 8.6962 8.6962 9.3285 9.3285 9.7897 9.7897 9.9809 9.9809 11.7820 11.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1632-0.4196 ( 1784 PWs) bands (ev): -11.2223 -11.2223 -9.8287 -9.8287 -4.4861 -4.4861 -2.2459 -2.2459 -1.7521 -1.7521 -0.7178 -0.7178 0.1262 0.1262 1.0997 1.0997 2.7829 2.7829 3.2219 3.2219 4.1455 4.1455 4.7659 4.7659 4.8084 4.8084 7.4871 7.4871 7.9671 7.9671 8.6128 8.6128 9.2425 9.2425 9.4648 9.4648 9.8081 9.8081 11.5027 11.5027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3074-0.0000 ( 1790 PWs) bands (ev): -11.8906 -11.8906 -7.2144 -7.2144 -5.7321 -5.7321 -4.3320 -4.3320 -2.6270 -2.6270 -0.4818 -0.4818 0.6385 0.6385 1.4426 1.4426 2.8543 2.8543 2.9764 2.9764 4.1169 4.1169 5.0300 5.0300 6.3216 6.3216 6.9264 6.9264 7.7139 7.7139 8.1932 8.1932 9.2998 9.2998 10.5925 10.5925 10.8100 10.8100 13.1371 13.1371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3074 0.1399 ( 1780 PWs) bands (ev): -11.7534 -11.7534 -7.9458 -7.9458 -5.5578 -5.5578 -3.4472 -3.4472 -2.5787 -2.5787 -1.2757 -1.2757 1.4240 1.4240 1.4663 1.4663 1.8704 1.8704 3.4739 3.4739 4.3692 4.3692 5.3686 5.3686 5.7948 5.7948 7.0020 7.0020 7.6668 7.6668 8.0046 8.0046 9.1773 9.1773 10.4870 10.4870 10.8242 10.8242 13.4082 13.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0606 0.0606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3074 0.2797 ( 1787 PWs) bands (ev): -11.3828 -11.3828 -9.0308 -9.0308 -5.2372 -5.2372 -2.7714 -2.7714 -1.8827 -1.8827 -1.7297 -1.7297 0.8629 0.8629 1.1496 1.1496 2.3954 2.3954 3.4606 3.4606 4.7154 4.7154 5.1572 5.1572 5.9960 5.9960 6.9746 6.9746 7.3226 7.3226 8.1552 8.1552 8.7958 8.7958 9.8242 9.8242 11.1477 11.1477 12.9267 12.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429 0.3074-0.4196 ( 1784 PWs) bands (ev): -11.0795 -11.0795 -9.5979 -9.5979 -5.0242 -5.0242 -3.1004 -3.1004 -1.8343 -1.8343 -0.2463 -0.2463 0.1690 0.1690 0.4690 0.4690 2.7771 2.7771 3.3980 3.3980 4.7148 4.7148 5.1290 5.1290 5.9975 5.9975 7.2530 7.2530 7.3152 7.3152 7.9433 7.9433 8.7821 8.7821 9.4418 9.4418 11.2406 11.2406 12.6768 12.6768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429 0.4515-0.0000 ( 1786 PWs) bands (ev): -11.7455 -11.7455 -7.1057 -7.1057 -6.0328 -6.0328 -4.2793 -4.2793 -2.7442 -2.7442 -0.8134 -0.8134 0.3209 0.3209 1.7813 1.7813 2.7979 2.7979 2.8404 2.8404 3.7680 3.7680 4.9172 4.9172 6.6044 6.6044 6.9926 6.9926 7.8155 7.8155 8.0076 8.0076 9.8651 9.8651 10.7009 10.7009 11.9817 11.9817 13.1752 13.1752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4515 0.1399 ( 1785 PWs) bands (ev): -11.6110 -11.6110 -7.8049 -7.8049 -5.9049 -5.9049 -3.3832 -3.3832 -2.7880 -2.7880 -1.5007 -1.5007 1.0958 1.0958 1.5494 1.5494 2.0959 2.0959 2.9822 2.9822 4.6060 4.6060 5.0702 5.0702 6.0180 6.0180 7.1760 7.1760 7.5123 7.5123 8.0131 8.0131 9.7484 9.7484 10.4113 10.4113 12.2816 12.2816 13.5012 13.5012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4515 0.2797 ( 1784 PWs) bands (ev): -11.2506 -11.2506 -8.8635 -8.8635 -5.5738 -5.5738 -3.2820 -3.2820 -1.8129 -1.8129 -1.7007 -1.7007 0.6890 0.6890 1.2233 1.2233 2.2847 2.2847 3.2632 3.2632 4.9945 4.9945 5.2962 5.2962 5.8458 5.8458 6.9305 6.9305 7.5900 7.5900 7.7202 7.7202 9.3664 9.3664 9.9506 9.9506 12.4187 12.4187 14.0549 14.0549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4515-0.4196 ( 1770 PWs) bands (ev): -10.9626 -10.9626 -9.4114 -9.4114 -5.3247 -5.3247 -3.6957 -3.6957 -1.6901 -1.6901 -0.3657 -0.3657 0.1761 0.1761 0.4095 0.4095 2.6622 2.6622 3.5229 3.5229 4.4767 4.4767 5.6905 5.6905 5.9859 5.9859 6.8069 6.8069 7.6399 7.6399 7.7026 7.7026 9.0754 9.0754 9.7648 9.7648 12.3163 12.3163 14.0155 14.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4133 0.0000 ( 1793 PWs) bands (ev): -11.7641 -11.7641 -7.1176 -7.1176 -5.8908 -5.8908 -4.3829 -4.3829 -2.6879 -2.6879 -0.7092 -0.7092 0.3216 0.3216 1.8059 1.8059 2.4709 2.4709 2.7429 2.7429 3.8507 3.8507 4.8033 4.8033 6.7536 6.7536 6.9130 6.9130 7.1468 7.1468 8.3389 8.3389 9.9885 9.9885 11.0844 11.0844 12.5897 12.5897 12.9872 12.9872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4133 0.1399 ( 1788 PWs) bands (ev): -11.6289 -11.6289 -7.8322 -7.8322 -5.7399 -5.7399 -3.5189 -3.5189 -2.7259 -2.7259 -1.3942 -1.3942 0.9095 0.9095 1.6012 1.6012 2.3281 2.3281 2.6428 2.6428 4.5877 4.5877 4.8019 4.8019 6.1499 6.1499 6.9460 6.9460 7.1467 7.1467 8.4111 8.4111 9.7830 9.7830 10.8150 10.8150 12.6968 12.6968 13.5113 13.5113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4133 0.2797 ( 1781 PWs) bands (ev): -11.2653 -11.2653 -8.8989 -8.8989 -5.3859 -5.3859 -3.2180 -3.2180 -2.0446 -2.0446 -1.5978 -1.5978 0.4815 0.4815 1.2931 1.2931 2.6352 2.6352 3.0825 3.0825 4.8546 4.8546 4.9086 4.9086 5.8069 5.8069 6.5681 6.5681 7.2334 7.2334 8.5017 8.5017 9.4541 9.4541 10.2733 10.2733 12.6121 12.6121 14.6729 14.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4133-0.4196 ( 1778 PWs) bands (ev): -10.9722 -10.9722 -9.4525 -9.4525 -5.1125 -5.1125 -3.6478 -3.6478 -1.6097 -1.6097 -0.9643 -0.9643 0.1489 0.1489 0.7390 0.7390 2.9716 2.9716 3.4855 3.4855 4.3094 4.3094 5.3883 5.3883 5.4585 5.4585 6.4612 6.4612 7.3868 7.3868 8.6209 8.6209 9.2993 9.2993 9.9666 9.9666 12.4788 12.4788 14.5367 14.5367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2691 0.0000 ( 1788 PWs) bands (ev): -11.9280 -11.9280 -7.2391 -7.2391 -5.3218 -5.3218 -4.5909 -4.5909 -2.6064 -2.6064 -0.1914 -0.1914 0.5381 0.5381 1.5010 1.5010 2.7100 2.7100 2.7644 2.7644 3.6305 3.6305 4.8820 4.8820 6.1836 6.1836 6.5680 6.5680 7.2776 7.2776 8.8229 8.8229 8.9748 8.9748 11.6716 11.6716 11.9326 11.9326 13.0939 13.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429-0.2691 0.1399 ( 1785 PWs) bands (ev): -11.7894 -11.7894 -7.9953 -7.9953 -5.0740 -5.0740 -3.8292 -3.8292 -2.5151 -2.5151 -0.9705 -0.9705 0.6344 0.6344 1.8726 1.8726 2.4503 2.4503 2.8744 2.8744 3.9752 3.9752 4.9558 4.9558 5.9537 5.9537 6.4796 6.4796 7.1152 7.1152 8.5239 8.5239 9.1210 9.1210 11.6317 11.6317 11.8013 11.8013 13.7138 13.7139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8011 0.8011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2691 0.2797 ( 1785 PWs) bands (ev): -11.4129 -11.4129 -9.0960 -9.0960 -4.7100 -4.7100 -2.7513 -2.7513 -2.3363 -2.3363 -1.5323 -1.5323 0.1785 0.1785 1.7176 1.7176 2.9884 2.9884 3.1333 3.1333 4.2865 4.2865 4.7035 4.7035 5.7290 5.7290 6.3224 6.3224 6.8706 6.8706 8.0365 8.0365 9.4409 9.4409 11.1118 11.1118 11.9160 11.9160 14.1840 14.1840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2691-0.4196 ( 1792 PWs) bands (ev): -11.0994 -11.0994 -9.6749 -9.6749 -4.4557 -4.4557 -2.9577 -2.9577 -1.6942 -1.6942 -1.6214 -1.6214 0.1209 0.1209 1.2902 1.2902 3.2283 3.2283 3.3463 3.3463 4.3425 4.3425 4.9698 4.9698 5.3679 5.3679 5.6920 5.6920 7.2825 7.2825 7.8064 7.8064 9.6447 9.6447 10.8323 10.8323 11.9205 11.9205 13.9958 13.9958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1250 0.0000 ( 1791 PWs) bands (ev): -12.0955 -12.0955 -7.3679 -7.3679 -5.0490 -5.0490 -4.4656 -4.4656 -2.2963 -2.2963 0.3260 0.3260 0.4004 0.4004 1.4429 1.4429 2.6354 2.6354 3.0097 3.0097 3.7782 3.7782 5.0542 5.0542 5.8941 5.8941 6.3672 6.3672 6.5842 6.5842 8.8640 8.8640 9.3104 9.3104 10.5269 10.5269 12.2348 12.2348 12.6597 12.6597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1250 0.1399 ( 1778 PWs) bands (ev): -11.9543 -11.9543 -8.1518 -8.1518 -4.3540 -4.3540 -4.1361 -4.1361 -2.1549 -2.1549 -0.4723 -0.4723 0.3095 0.3095 2.1986 2.1986 2.5969 2.5969 2.8571 2.8571 3.6156 3.6156 5.3667 5.3667 5.7506 5.7506 6.0834 6.0834 6.5914 6.5914 8.4763 8.4763 9.4624 9.4624 10.6598 10.6598 11.9477 11.9477 13.3949 13.5451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1250 0.2797 ( 1767 PWs) bands (ev): -11.5673 -11.5673 -9.2799 -9.2799 -4.0719 -4.0719 -2.7619 -2.7619 -1.8126 -1.8126 -1.4346 -1.4346 0.0784 0.0784 2.1885 2.1885 2.9867 2.9867 2.9923 2.9923 3.4935 3.4935 5.0537 5.0537 5.0744 5.0744 6.3337 6.3337 7.0060 7.0060 7.6146 7.6146 9.8221 9.8221 10.8860 10.8860 11.4148 11.4148 13.0281 13.0281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1250-0.4196 ( 1782 PWs) bands (ev): -11.2370 -11.2370 -9.8804 -9.8804 -3.8758 -3.8758 -1.8985 -1.8985 -1.8803 -1.8803 -1.8725 -1.8725 0.0965 0.0965 1.9670 1.9670 2.5682 2.5682 3.4406 3.4406 4.0435 4.0435 4.2331 4.2331 4.9471 4.9471 6.5427 6.5427 6.9748 6.9748 7.4615 7.4615 10.0563 10.0563 10.9614 10.9614 11.1402 11.1402 12.7774 12.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0382-0.0000 ( 1783 PWs) bands (ev): -11.9746 -11.9746 -7.2779 -7.2779 -5.5811 -5.5811 -4.4420 -4.4420 -2.0711 -2.0711 -0.3086 -0.3086 0.4898 0.4898 1.1429 1.1429 2.7905 2.7905 3.6029 3.6029 4.1342 4.1342 5.4255 5.4255 5.4997 5.4997 5.8686 5.8686 7.9230 7.9230 8.1169 8.1169 9.5874 9.5874 10.6423 10.6423 10.7972 10.7972 12.8708 12.8708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0382 0.1399 ( 1786 PWs) bands (ev): -11.8358 -11.8358 -8.0310 -8.0310 -5.3542 -5.3542 -3.5958 -3.5958 -2.1665 -2.1665 -0.8924 -0.8924 0.6228 0.6228 1.8203 1.8203 2.3668 2.3668 3.3234 3.3234 4.2955 4.2955 5.2266 5.2266 5.7039 5.7039 6.0109 6.0109 7.6414 7.6414 8.2453 8.2453 9.2442 9.2442 10.3634 10.3634 11.0217 11.0217 13.4259 13.4259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0382 0.2797 ( 1786 PWs) bands (ev): -11.4588 -11.4588 -9.1329 -9.1329 -4.9933 -4.9933 -2.6999 -2.6999 -1.9929 -1.9929 -1.1322 -1.1322 0.5743 0.5743 1.6757 1.6757 2.7774 2.7774 2.8537 2.8537 3.9221 3.9221 5.2705 5.2705 5.6090 5.6090 6.7731 6.7731 7.3082 7.3082 8.2409 8.2409 8.7078 8.7078 9.7606 9.7606 11.3494 11.3494 13.3973 13.3973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2857 0.0382-0.4196 ( 1790 PWs) bands (ev): -11.1451 -11.1451 -9.7128 -9.7128 -4.7471 -4.7471 -3.1040 -3.1040 -1.1060 -1.1060 -0.7971 -0.7971 0.1260 0.1260 1.4307 1.4307 2.5238 2.5238 3.1187 3.1187 3.7543 3.7543 5.2070 5.2070 5.6489 5.6489 7.1785 7.1785 7.3627 7.3627 7.7865 7.7865 8.8307 8.8307 9.3603 9.3603 11.4544 11.4544 13.1798 13.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2857 0.1824-0.0000 ( 1790 PWs) bands (ev): -11.8906 -11.8906 -7.2144 -7.2144 -5.7321 -5.7321 -4.3320 -4.3320 -2.6270 -2.6270 -0.4818 -0.4818 0.6385 0.6385 1.4426 1.4426 2.8543 2.8543 2.9764 2.9764 4.1169 4.1169 5.0300 5.0300 6.3216 6.3216 6.9264 6.9264 7.7139 7.7139 8.1932 8.1932 9.2998 9.2998 10.5925 10.5925 10.8100 10.8100 13.1371 13.1372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1824 0.1399 ( 1780 PWs) bands (ev): -11.7534 -11.7534 -7.9458 -7.9458 -5.5578 -5.5578 -3.4472 -3.4472 -2.5787 -2.5787 -1.2757 -1.2757 1.4240 1.4240 1.4663 1.4663 1.8704 1.8704 3.4739 3.4739 4.3692 4.3692 5.3686 5.3686 5.7948 5.7948 7.0020 7.0020 7.6668 7.6668 8.0046 8.0046 9.1773 9.1773 10.4870 10.4870 10.8242 10.8242 13.4082 13.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0606 0.0606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1824 0.2797 ( 1787 PWs) bands (ev): -11.3828 -11.3828 -9.0308 -9.0308 -5.2372 -5.2372 -2.7714 -2.7714 -1.8827 -1.8827 -1.7297 -1.7297 0.8629 0.8629 1.1496 1.1496 2.3954 2.3954 3.4606 3.4606 4.7154 4.7154 5.1572 5.1572 5.9960 5.9960 6.9746 6.9746 7.3226 7.3226 8.1552 8.1552 8.7958 8.7958 9.8242 9.8242 11.1477 11.1477 12.9267 12.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2857 0.1824-0.4196 ( 1784 PWs) bands (ev): -11.0795 -11.0795 -9.5979 -9.5979 -5.0242 -5.0242 -3.1004 -3.1004 -1.8343 -1.8343 -0.2463 -0.2463 0.1690 0.1690 0.4690 0.4690 2.7771 2.7771 3.3980 3.3980 4.7148 4.7148 5.1290 5.1290 5.9975 5.9975 7.2530 7.2530 7.3152 7.3152 7.9433 7.9433 8.7821 8.7821 9.4418 9.4418 11.2406 11.2406 12.6768 12.6768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2857 0.3265-0.0000 ( 1799 PWs) bands (ev): -11.7262 -11.7262 -7.0885 -7.0885 -5.8370 -5.8370 -4.2329 -4.2329 -3.3190 -3.3190 -0.6746 -0.6746 0.2952 0.2952 2.2257 2.2257 2.3689 2.3689 2.7838 2.7838 3.0262 3.0262 5.3770 5.3770 6.8160 6.8160 7.6042 7.6042 7.9781 7.9781 8.6718 8.6718 8.9042 8.9042 11.3118 11.3118 11.5214 11.5214 13.6531 13.6531 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3265 0.1399 ( 1781 PWs) bands (ev): -11.5918 -11.5918 -7.7891 -7.7891 -5.7069 -5.7069 -3.3450 -3.3450 -3.2066 -3.2066 -1.5605 -1.5605 1.0800 1.0800 1.1512 1.1512 2.2021 2.2021 3.3038 3.3038 3.8350 3.8350 5.6195 5.6195 6.3741 6.3741 7.2912 7.2912 8.0554 8.0554 8.2259 8.2259 9.1960 9.1960 11.2306 11.2306 11.5447 11.5447 13.8172 13.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0160 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3265 0.2797 ( 1790 PWs) bands (ev): -11.2316 -11.2316 -8.8467 -8.8467 -5.4117 -5.4117 -2.9282 -2.9282 -2.5845 -2.5845 -1.7000 -1.7000 0.0982 0.0982 1.1949 1.1949 2.2492 2.2492 3.9531 3.9531 4.8018 4.8018 5.5828 5.5828 6.1551 6.1551 6.9607 6.9607 7.5093 7.5093 7.8997 7.8997 9.5740 9.5740 10.6110 10.6110 11.8175 11.8175 13.3346 13.3346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3265-0.4196 ( 1776 PWs) bands (ev): -10.9437 -10.9437 -9.3940 -9.3940 -5.2118 -5.2118 -3.0396 -3.0396 -2.7422 -2.7422 -0.3561 -0.3561 -0.2663 -0.2663 0.1838 0.1838 2.6111 2.6111 4.2401 4.2401 5.1853 5.1853 5.2825 5.2825 6.2046 6.2046 7.0339 7.0339 7.3520 7.3520 7.5452 7.5452 9.9244 9.9244 10.1495 10.1495 11.8362 11.8362 13.0970 13.0970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4706-0.0000 ( 1791 PWs) bands (ev): -11.6008 -11.6008 -6.9922 -6.9922 -5.8716 -5.8716 -4.2648 -4.2648 -3.5558 -3.5558 -0.7912 -0.7912 0.1506 0.1506 1.9185 1.9185 1.9229 1.9229 2.4822 2.4822 3.2020 3.2020 5.5036 5.5036 6.1455 6.1455 8.0840 8.0840 8.4266 8.4266 8.6282 8.6282 10.0335 10.0335 11.8293 11.8293 12.5814 12.5814 13.8512 13.8512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4706 0.1399 ( 1795 PWs) bands (ev): -11.4683 -11.4683 -7.6783 -7.6783 -5.7486 -5.7486 -3.5357 -3.5357 -3.3305 -3.3305 -1.6526 -1.6526 0.7606 0.7606 0.8923 0.8923 2.1533 2.1533 2.8069 2.8069 3.9656 3.9656 5.6252 5.6252 6.0258 6.0258 7.5903 7.5903 8.4429 8.4429 8.5821 8.5821 10.0529 10.0529 11.5581 11.5581 12.8126 12.8126 14.0521 14.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4706 0.2797 ( 1787 PWs) bands (ev): -11.1149 -11.1149 -8.7184 -8.7184 -5.4317 -5.4317 -3.3214 -3.3214 -2.5595 -2.5595 -1.8883 -1.8883 -0.1932 -0.1932 0.7982 0.7982 2.4522 2.4522 3.4804 3.4804 4.9843 4.9843 5.3796 5.3796 6.1303 6.1303 7.0152 7.0152 7.8761 7.8761 8.7092 8.7092 10.1555 10.1555 11.0075 11.0075 12.8407 12.8407 14.2195 14.2195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4706-0.4196 ( 1776 PWs) bands (ev): -10.8361 -10.8361 -9.2532 -9.2532 -5.2010 -5.2010 -3.4785 -3.4785 -2.6747 -2.6747 -0.9938 -0.9938 -0.4699 -0.4699 0.1406 0.1406 2.8303 2.8303 4.0493 4.0493 4.6407 4.6407 5.4061 5.4061 6.4321 6.4321 6.8441 6.8441 7.6223 7.6223 8.6826 8.6826 10.3142 10.3142 10.6502 10.6502 12.6456 12.6456 14.1570 14.1570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3942 0.0000 ( 1793 PWs) bands (ev): -11.6262 -11.6262 -7.0082 -7.0082 -5.6124 -5.6124 -4.5164 -4.5164 -3.4755 -3.4755 -0.6413 -0.6413 0.3485 0.3485 1.3437 1.3437 1.8528 1.8528 2.3559 2.3559 3.6636 3.6636 5.1502 5.1502 5.8911 5.8911 7.6353 7.6353 8.4538 8.4538 9.2117 9.2117 9.9857 9.9857 12.3484 12.3484 13.4238 13.4238 13.6170 13.6170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3942 0.1399 ( 1798 PWs) bands (ev): -11.4926 -11.4926 -7.7157 -7.7157 -5.4680 -5.4680 -3.8294 -3.8294 -3.2396 -3.2396 -1.4649 -1.4649 0.5150 0.5150 1.0375 1.0375 1.9305 1.9305 2.8013 2.8013 4.0938 4.0938 5.2555 5.2555 5.9133 5.9133 7.2919 7.2919 8.2015 8.2015 9.3407 9.3407 9.8910 9.8910 12.1020 12.1020 13.3038 13.3038 14.1560 14.1561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3942 0.2797 ( 1782 PWs) bands (ev): -11.1347 -11.1347 -8.7674 -8.7674 -5.1246 -5.1246 -3.3384 -3.3384 -2.5094 -2.5094 -2.1162 -2.1162 -0.2269 -0.2269 0.7245 0.7245 2.7638 2.7638 3.2083 3.2083 4.8088 4.8088 5.3927 5.3927 5.7647 5.7647 6.8769 6.8769 7.5848 7.5848 9.6038 9.6038 9.7466 9.7466 11.6384 11.6384 12.9901 12.9901 14.5959 14.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3942-0.4196 ( 1776 PWs) bands (ev): -10.8489 -10.8489 -9.3103 -9.3103 -4.8649 -4.8649 -3.4219 -3.4219 -2.5851 -2.5851 -1.7349 -1.7349 -0.1510 -0.1510 0.0921 0.0921 3.2069 3.2069 4.0000 4.0000 4.2876 4.2876 5.1007 5.1007 6.1570 6.1570 6.7236 6.7236 7.3757 7.3757 9.5677 9.5677 9.8406 9.8406 11.4092 11.4092 12.7514 12.7514 14.7095 14.7096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2500-0.0000 ( 1791 PWs) bands (ev): -11.7780 -11.7780 -7.1219 -7.1219 -5.1160 -5.1160 -4.8453 -4.8453 -3.2337 -3.2337 -0.3089 -0.3089 0.7569 0.7569 1.1358 1.1358 1.9925 1.9925 2.4990 2.4990 4.2134 4.2134 4.3775 4.3775 6.3162 6.3162 6.7281 6.7281 8.1292 8.1292 8.8887 8.8887 9.5416 9.5416 12.6069 12.6069 12.7243 12.7243 13.5682 13.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.2500 0.1399 ( 1795 PWs) bands (ev): -11.6415 -11.6415 -7.8611 -7.8611 -4.9931 -4.9931 -4.0983 -4.0983 -2.9907 -2.9907 -1.1138 -1.1138 0.4092 0.4092 1.5601 1.5601 1.9685 1.9685 2.9726 2.9726 4.3889 4.3889 4.5355 4.5355 6.1961 6.1961 6.6592 6.6592 7.6676 7.6676 8.7857 8.7857 9.6757 9.6757 12.3514 12.3514 12.6759 12.6759 14.1796 14.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.2500 0.2797 ( 1795 PWs) bands (ev): -11.2727 -11.2727 -8.9417 -8.9417 -4.6741 -4.6741 -3.2318 -3.2318 -2.2824 -2.2824 -2.1413 -2.1413 -0.1700 -0.1700 1.1515 1.1515 3.0022 3.0022 3.4135 3.4135 4.5717 4.5717 4.9914 4.9914 5.6782 5.6782 6.7323 6.7323 6.7401 6.7401 8.5690 8.5690 9.9909 9.9909 11.8776 11.8776 12.5398 12.5398 14.7407 14.7407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.2500-0.4196 ( 1788 PWs) bands (ev): -10.9705 -10.9705 -9.5054 -9.5054 -4.4389 -4.4389 -2.8313 -2.8313 -2.6298 -2.6298 -2.0879 -2.0879 0.1022 0.1022 0.5194 0.5194 3.4328 3.4328 4.2663 4.2663 4.3476 4.3476 4.7357 4.7357 5.5338 5.5338 5.9891 5.9891 7.1508 7.1508 8.4237 8.4237 10.1894 10.1894 11.6468 11.6468 12.4113 12.4113 14.7412 14.7412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1059-0.0000 ( 1788 PWs) bands (ev): -11.9280 -11.9280 -7.2391 -7.2391 -5.3218 -5.3218 -4.5909 -4.5909 -2.6064 -2.6064 -0.1914 -0.1914 0.5381 0.5381 1.5010 1.5010 2.7100 2.7100 2.7644 2.7644 3.6305 3.6305 4.8820 4.8820 6.1836 6.1836 6.5680 6.5680 7.2776 7.2776 8.8229 8.8229 8.9748 8.9748 11.6716 11.6716 11.9326 11.9326 13.0939 13.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2857-0.1059 0.1399 ( 1785 PWs) bands (ev): -11.7894 -11.7894 -7.9953 -7.9953 -5.0740 -5.0740 -3.8292 -3.8292 -2.5151 -2.5151 -0.9705 -0.9705 0.6344 0.6344 1.8726 1.8726 2.4503 2.4503 2.8744 2.8744 3.9752 3.9752 4.9558 4.9558 5.9537 5.9537 6.4796 6.4796 7.1152 7.1152 8.5239 8.5239 9.1210 9.1210 11.6317 11.6317 11.8013 11.8013 13.7139 13.7139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8011 0.8011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1059 0.2797 ( 1785 PWs) bands (ev): -11.4129 -11.4129 -9.0960 -9.0960 -4.7100 -4.7100 -2.7513 -2.7513 -2.3363 -2.3363 -1.5323 -1.5323 0.1785 0.1785 1.7176 1.7176 2.9884 2.9884 3.1333 3.1333 4.2865 4.2865 4.7035 4.7035 5.7290 5.7290 6.3224 6.3224 6.8706 6.8706 8.0365 8.0365 9.4409 9.4409 11.1118 11.1118 11.9160 11.9160 14.1840 14.1840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1059-0.4196 ( 1792 PWs) bands (ev): -11.0994 -11.0994 -9.6749 -9.6749 -4.4557 -4.4557 -2.9577 -2.9577 -1.6942 -1.6942 -1.6214 -1.6214 0.1209 0.1209 1.2902 1.2902 3.2283 3.2283 3.3463 3.3463 4.3425 4.3425 4.9698 4.9698 5.3679 5.3679 5.6920 5.6920 7.2825 7.2825 7.8064 7.8064 9.6447 9.6447 10.8323 10.8323 11.9205 11.9205 13.9958 13.9958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0573-0.0000 ( 1789 PWs) bands (ev): -11.8138 -11.8138 -7.1588 -7.1588 -6.0553 -6.0553 -4.3304 -4.3304 -2.1955 -2.1955 -0.7977 -0.7977 0.5881 0.5881 1.0311 1.0311 3.1894 3.1894 3.5363 3.5363 3.9025 3.9025 5.4689 5.4689 5.7020 5.7020 5.7499 5.7499 8.0311 8.0311 8.4666 8.4666 9.5547 9.5547 10.1740 10.1740 11.9571 11.9571 12.8226 12.8226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0573 0.1399 ( 1788 PWs) bands (ev): -11.6783 -11.6783 -7.8698 -7.8698 -5.9155 -5.9155 -3.4205 -3.4205 -2.4900 -2.4900 -1.1417 -1.1417 1.0119 1.0119 1.3953 1.3953 2.4941 2.4941 3.1226 3.1226 4.8144 4.8144 5.1244 5.1244 5.6648 5.6648 6.0284 6.0284 7.9192 7.9192 8.2062 8.2062 9.3190 9.3190 9.9731 9.9731 12.2501 12.2501 13.2528 13.2528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0573 0.2797 ( 1779 PWs) bands (ev): -11.3139 -11.3139 -8.9390 -8.9390 -5.5681 -5.5681 -3.2863 -3.2863 -1.7476 -1.7476 -1.1276 -1.1276 0.9421 0.9421 1.5335 1.5335 2.3836 2.3836 2.7713 2.7713 4.1392 4.1392 5.7584 5.7584 6.1030 6.1030 6.4789 6.4789 7.5763 7.5763 7.7321 7.7321 8.7343 8.7343 9.6220 9.6220 12.3534 12.3534 14.3856 14.3856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4286 0.0573-0.4196 ( 1774 PWs) bands (ev): -11.0200 -11.0200 -9.4945 -9.4945 -5.2998 -5.2998 -3.7625 -3.7625 -1.0140 -1.0140 -0.3022 -0.3022 0.1482 0.1482 1.1687 1.1687 2.7432 2.7432 2.7571 2.7571 3.6245 3.6245 6.2235 6.2235 6.2394 6.2394 7.0035 7.0035 7.2582 7.2582 7.3167 7.3167 8.5062 8.5062 9.4124 9.4124 12.2737 12.2737 14.2787 14.2787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4286 0.2015-0.0000 ( 1786 PWs) bands (ev): -11.7455 -11.7455 -7.1057 -7.1057 -6.0328 -6.0328 -4.2793 -4.2793 -2.7442 -2.7442 -0.8134 -0.8134 0.3209 0.3209 1.7813 1.7813 2.7979 2.7979 2.8404 2.8404 3.7680 3.7680 4.9172 4.9172 6.6044 6.6044 6.9926 6.9926 7.8155 7.8155 8.0076 8.0076 9.8651 9.8651 10.7009 10.7009 11.9817 11.9817 13.1752 13.1752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2015 0.1399 ( 1785 PWs) bands (ev): -11.6110 -11.6110 -7.8049 -7.8049 -5.9049 -5.9049 -3.3832 -3.3832 -2.7880 -2.7880 -1.5007 -1.5007 1.0958 1.0958 1.5494 1.5494 2.0959 2.0959 2.9822 2.9822 4.6060 4.6060 5.0702 5.0702 6.0180 6.0180 7.1760 7.1760 7.5123 7.5123 8.0131 8.0131 9.7484 9.7484 10.4113 10.4113 12.2816 12.2816 13.5012 13.5012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2015 0.2797 ( 1784 PWs) bands (ev): -11.2506 -11.2506 -8.8635 -8.8635 -5.5738 -5.5738 -3.2820 -3.2820 -1.8129 -1.8129 -1.7007 -1.7007 0.6890 0.6890 1.2233 1.2233 2.2847 2.2847 3.2632 3.2632 4.9945 4.9945 5.2962 5.2962 5.8458 5.8458 6.9305 6.9305 7.5900 7.5900 7.7202 7.7202 9.3664 9.3664 9.9506 9.9506 12.4187 12.4187 14.0549 14.0549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2015-0.4196 ( 1770 PWs) bands (ev): -10.9626 -10.9626 -9.4114 -9.4114 -5.3247 -5.3247 -3.6957 -3.6957 -1.6901 -1.6901 -0.3657 -0.3657 0.1761 0.1761 0.4095 0.4095 2.6622 2.6622 3.5229 3.5229 4.4767 4.4767 5.6905 5.6905 5.9859 5.9859 6.8069 6.8069 7.6399 7.6399 7.7026 7.7026 9.0754 9.0754 9.7648 9.7648 12.3163 12.3163 14.0155 14.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3456-0.0000 ( 1791 PWs) bands (ev): -11.6008 -11.6008 -6.9922 -6.9922 -5.8716 -5.8716 -4.2648 -4.2648 -3.5558 -3.5558 -0.7912 -0.7912 0.1506 0.1506 1.9185 1.9185 1.9229 1.9229 2.4822 2.4822 3.2020 3.2020 5.5036 5.5036 6.1455 6.1455 8.0840 8.0840 8.4266 8.4266 8.6282 8.6282 10.0335 10.0335 11.8293 11.8293 12.5814 12.5814 13.8512 13.8512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3456 0.1399 ( 1795 PWs) bands (ev): -11.4683 -11.4683 -7.6783 -7.6783 -5.7486 -5.7486 -3.5357 -3.5357 -3.3305 -3.3305 -1.6526 -1.6526 0.7606 0.7606 0.8923 0.8923 2.1533 2.1533 2.8069 2.8069 3.9656 3.9656 5.6252 5.6252 6.0258 6.0258 7.5903 7.5903 8.4429 8.4429 8.5821 8.5821 10.0529 10.0529 11.5581 11.5581 12.8126 12.8126 14.0521 14.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3456 0.2797 ( 1787 PWs) bands (ev): -11.1149 -11.1149 -8.7184 -8.7184 -5.4317 -5.4317 -3.3214 -3.3214 -2.5595 -2.5595 -1.8883 -1.8883 -0.1932 -0.1932 0.7982 0.7982 2.4522 2.4522 3.4804 3.4804 4.9843 4.9843 5.3796 5.3796 6.1303 6.1303 7.0152 7.0152 7.8761 7.8761 8.7092 8.7092 10.1555 10.1555 11.0075 11.0075 12.8407 12.8407 14.2195 14.2195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3456-0.4196 ( 1776 PWs) bands (ev): -10.8361 -10.8361 -9.2532 -9.2532 -5.2010 -5.2010 -3.4785 -3.4785 -2.6747 -2.6747 -0.9938 -0.9938 -0.4699 -0.4699 0.1406 0.1406 2.8303 2.8303 4.0493 4.0493 4.6407 4.6407 5.4061 5.4061 6.4321 6.4321 6.8441 6.8441 7.6223 7.6223 8.6826 8.6826 10.3142 10.3142 10.6502 10.6502 12.6456 12.6456 14.1570 14.1570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4897-0.0000 ( 1804 PWs) bands (ev): -11.4840 -11.4840 -6.9008 -6.9008 -5.6913 -5.6913 -4.3447 -4.3447 -3.9856 -3.9856 -0.7810 -0.7810 0.1289 0.1289 1.1712 1.1712 1.5292 1.5292 2.5931 2.5931 2.9447 2.9447 5.3201 5.3201 6.0934 6.0934 8.4109 8.4109 9.3308 9.3308 9.5684 9.5684 10.3123 10.3123 12.5694 12.5694 13.4599 13.4599 14.2308 14.2308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4897 0.1399 ( 1814 PWs) bands (ev): -11.3530 -11.3530 -7.5831 -7.5831 -5.5636 -5.5636 -3.8637 -3.8637 -3.5500 -3.5500 -1.6165 -1.6165 0.4307 0.4307 0.4948 0.4948 1.8342 1.8342 2.7091 2.7091 3.7346 3.7346 5.3825 5.3825 6.2437 6.2437 8.0623 8.0623 9.1392 9.1392 9.4120 9.4120 10.4637 10.4637 12.3458 12.3458 13.5758 13.5758 14.5037 14.5037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5139 0.5139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4897 0.2797 ( 1785 PWs) bands (ev): -11.0045 -11.0045 -8.6101 -8.6101 -5.2359 -5.2359 -3.5551 -3.5551 -2.6748 -2.6748 -2.2375 -2.2375 -0.6282 -0.6282 0.4044 0.4044 2.5518 2.5518 3.0440 3.0440 5.0120 5.0120 5.0756 5.0756 6.6736 6.6736 7.4677 7.4677 8.2873 8.2873 9.6018 9.6018 10.6237 10.6237 11.9076 11.9076 13.2851 13.2851 14.3250 14.3250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4897-0.4196 ( 1784 PWs) bands (ev): -10.7316 -10.7316 -9.1357 -9.1357 -4.9935 -4.9935 -3.3397 -3.3397 -3.1720 -3.1720 -1.4830 -1.4830 -1.1263 -1.1263 0.0396 0.0396 3.1295 3.1295 3.5808 3.5808 4.1842 4.1842 5.6745 5.6745 7.1274 7.1274 7.3107 7.3107 7.6632 7.6632 9.6587 9.6587 10.6886 10.6886 11.6814 11.6814 12.9477 12.9477 14.7260 14.7261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3750-0.0000 ( 1812 PWs) bands (ev): -11.4963 -11.4963 -6.9084 -6.9084 -5.5309 -5.5309 -4.5535 -4.5535 -3.9019 -3.9019 -0.7098 -0.7098 0.2740 0.2740 0.9133 0.9133 1.4997 1.4997 2.4219 2.4219 3.1941 3.1941 5.2128 5.2128 5.9508 5.9508 8.2523 8.2523 9.4772 9.4772 9.6705 9.6705 10.2947 10.2947 12.8363 12.8363 13.9378 13.9378 14.0942 14.0942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3750 0.1399 ( 1809 PWs) bands (ev): -11.3647 -11.3647 -7.6012 -7.6012 -5.4026 -5.4026 -4.0122 -4.0122 -3.5332 -3.5332 -1.5173 -1.5173 0.2739 0.2739 0.5851 0.5851 1.7658 1.7658 2.6853 2.6853 3.7680 3.7680 5.3409 5.3409 6.0977 6.0977 7.9352 7.9352 9.0488 9.0488 9.7838 9.7838 10.3580 10.3580 12.6266 12.6266 13.7612 13.7612 14.6392 14.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3750 0.2797 ( 1792 PWs) bands (ev): -11.0140 -11.0140 -8.6342 -8.6342 -5.0654 -5.0654 -3.5916 -3.5916 -2.5770 -2.5770 -2.4291 -2.4291 -0.6138 -0.6138 0.3612 0.3612 2.7201 2.7201 2.8660 2.8660 4.8744 4.8744 5.1670 5.1670 6.5225 6.5225 7.4022 7.4022 8.1805 8.1805 10.0591 10.0591 10.3694 10.3694 12.2222 12.2222 13.2927 13.2927 14.2992 14.2992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3750-0.4196 ( 1774 PWs) bands (ev): -10.7376 -10.7376 -9.1638 -9.1638 -4.8091 -4.8091 -3.3516 -3.3516 -3.0925 -3.0925 -1.9392 -1.9392 -0.8861 -0.8861 0.0093 0.0093 3.3331 3.3331 3.5294 3.5294 3.9953 3.9953 5.5942 5.5942 7.0159 7.0159 7.3185 7.3185 7.5025 7.5025 10.2363 10.2363 10.2973 10.2973 12.0225 12.0225 12.9550 12.9550 14.6873 14.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2309-0.0000 ( 1793 PWs) bands (ev): -11.6262 -11.6262 -7.0082 -7.0082 -5.6124 -5.6124 -4.5164 -4.5164 -3.4755 -3.4755 -0.6413 -0.6413 0.3485 0.3485 1.3437 1.3437 1.8528 1.8528 2.3559 2.3559 3.6636 3.6636 5.1502 5.1502 5.8911 5.8911 7.6353 7.6353 8.4538 8.4538 9.2117 9.2117 9.9857 9.9857 12.3484 12.3484 13.4238 13.4238 13.6170 13.6170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2309 0.1399 ( 1798 PWs) bands (ev): -11.4926 -11.4926 -7.7157 -7.7157 -5.4680 -5.4680 -3.8294 -3.8294 -3.2396 -3.2396 -1.4649 -1.4649 0.5150 0.5150 1.0375 1.0375 1.9305 1.9305 2.8013 2.8013 4.0938 4.0938 5.2555 5.2555 5.9133 5.9133 7.2919 7.2919 8.2015 8.2015 9.3407 9.3407 9.8910 9.8910 12.1020 12.1020 13.3038 13.3038 14.1559 14.1559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2309 0.2797 ( 1782 PWs) bands (ev): -11.1347 -11.1347 -8.7674 -8.7674 -5.1246 -5.1246 -3.3384 -3.3384 -2.5094 -2.5094 -2.1162 -2.1162 -0.2269 -0.2269 0.7245 0.7245 2.7638 2.7638 3.2083 3.2083 4.8088 4.8088 5.3927 5.3927 5.7647 5.7647 6.8769 6.8769 7.5848 7.5848 9.6038 9.6038 9.7466 9.7466 11.6384 11.6384 12.9901 12.9901 14.5959 14.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2309-0.4196 ( 1776 PWs) bands (ev): -10.8489 -10.8489 -9.3103 -9.3103 -4.8649 -4.8649 -3.4219 -3.4219 -2.5851 -2.5851 -1.7349 -1.7349 -0.1510 -0.1510 0.0921 0.0921 3.2069 3.2069 4.0000 4.0000 4.2876 4.2876 5.1007 5.1007 6.1570 6.1570 6.7236 6.7236 7.3757 7.3757 9.5677 9.5677 9.8406 9.8406 11.4092 11.4092 12.7514 12.7514 14.7095 14.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0868-0.0000 ( 1793 PWs) bands (ev): -11.7641 -11.7641 -7.1176 -7.1176 -5.8908 -5.8908 -4.3829 -4.3829 -2.6879 -2.6879 -0.7092 -0.7092 0.3216 0.3216 1.8059 1.8059 2.4709 2.4709 2.7429 2.7429 3.8507 3.8507 4.8033 4.8033 6.7536 6.7536 6.9130 6.9130 7.1468 7.1468 8.3389 8.3389 9.9885 9.9885 11.0844 11.0844 12.5897 12.5897 12.9872 12.9872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0868 0.1399 ( 1788 PWs) bands (ev): -11.6289 -11.6289 -7.8322 -7.8322 -5.7399 -5.7399 -3.5189 -3.5189 -2.7259 -2.7259 -1.3942 -1.3942 0.9095 0.9095 1.6012 1.6012 2.3281 2.3281 2.6428 2.6428 4.5877 4.5877 4.8019 4.8019 6.1499 6.1499 6.9460 6.9460 7.1467 7.1467 8.4111 8.4111 9.7830 9.7830 10.8150 10.8150 12.6968 12.6968 13.5113 13.5113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0868 0.2797 ( 1781 PWs) bands (ev): -11.2653 -11.2653 -8.8989 -8.8989 -5.3859 -5.3859 -3.2180 -3.2180 -2.0446 -2.0446 -1.5978 -1.5978 0.4815 0.4815 1.2931 1.2931 2.6352 2.6352 3.0825 3.0825 4.8546 4.8546 4.9086 4.9086 5.8069 5.8069 6.5681 6.5681 7.2334 7.2334 8.5017 8.5017 9.4541 9.4541 10.2733 10.2733 12.6121 12.6121 14.6729 14.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0868-0.4196 ( 1778 PWs) bands (ev): -10.9722 -10.9722 -9.4525 -9.4525 -5.1125 -5.1125 -3.6478 -3.6478 -1.6097 -1.6097 -0.9643 -0.9643 0.1489 0.1489 0.7390 0.7390 2.9716 2.9716 3.4855 3.4855 4.3094 4.3094 5.3883 5.3883 5.4585 5.4585 6.4612 6.4612 7.3868 7.3868 8.6209 8.6209 9.2993 9.2993 9.9666 9.9666 12.4788 12.4788 14.5367 14.5367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.1400 ev ! total energy = -98.13607915 Ry Harris-Foulkes estimate = -98.13607915 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 8.98617336 Ry hartree contribution = 14.56194884 Ry xc contribution = -36.13051484 Ry ewald contribution = -85.55362302 Ry smearing contrib. (-TS) = -0.00006349 Ry convergence has been achieved in 9 iterations Writing output data file C.save init_run : 1.68s CPU 1.89s WALL ( 1 calls) electrons : 38.64s CPU 43.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.62s CPU 1.74s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 33.74s CPU 38.03s WALL ( 10 calls) sum_band : 4.80s CPU 4.92s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.04s CPU 0.05s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 2100 calls) cegterg : 32.79s CPU 33.70s WALL ( 1000 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.56s WALL ( 1000 calls) addusdens : 0.02s CPU 0.02s WALL ( 10 calls) Called by *egterg: h_psi : 19.54s CPU 20.37s WALL ( 3290 calls) s_psi : 1.06s CPU 1.07s WALL ( 3290 calls) g_psi : 0.06s CPU 0.05s WALL ( 2190 calls) cdiaghg : 10.64s CPU 10.91s WALL ( 3090 calls) cegterg:over : 1.05s CPU 0.96s WALL ( 2190 calls) cegterg:upda : 0.61s CPU 0.59s WALL ( 2190 calls) cegterg:last : 0.31s CPU 0.32s WALL ( 1000 calls) cdiaghg:chol : 0.55s CPU 0.58s WALL ( 3090 calls) cdiaghg:inve : 0.24s CPU 0.26s WALL ( 3090 calls) cdiaghg:para : 0.55s CPU 0.66s WALL ( 6180 calls) Called by h_psi: h_psi:vloc : 16.80s CPU 17.42s WALL ( 3290 calls) h_psi:vnl : 2.67s CPU 2.92s WALL ( 3290 calls) add_vuspsi : 1.15s CPU 1.19s WALL ( 3290 calls) General routines calbec : 2.08s CPU 2.32s WALL ( 4290 calls) fft : 0.07s CPU 0.06s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 18.46s CPU 19.13s WALL ( 521552 calls) interpolate : 0.02s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 10.39s CPU 10.75s WALL ( 521936 calls) PWSCF : 43.13s CPU 54.78s WALL This run was terminated on: 17:12:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=