Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:11:41 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 33 16 5 1049 364 61 Max 35 17 6 1053 383 65 Sum 1195 597 181 37825 13473 2279 bravais-lattice index = 14 lattice parameter (alat) = 6.7673 a.u. unit-cell volume = 379.3744 (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)= 6.767348 celldm(2)= 1.000000 celldm(3)= 1.225034 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.039286 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.039286 0.999228 0.000000 ) a(3) = ( 0.000000 0.000000 1.225034 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.039316 -0.000000 ) b(2) = ( 0.000000 1.000773 -0.000000 ) b(3) = ( 0.000000 0.000000 0.816304 ) 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 ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.4803571 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4996140 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.4803571 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4996140 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 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 0.1360507), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.2721014), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.4081521), wk = 0.0034014 k( 5) = ( 0.0000000 0.1429675 -0.0000000), wk = 0.0068027 k( 6) = ( 0.0000000 0.1429675 0.1360507), wk = 0.0136054 k( 7) = ( 0.0000000 0.1429675 0.2721014), wk = 0.0136054 k( 8) = ( 0.0000000 0.1429675 -0.4081521), wk = 0.0068027 k( 9) = ( 0.0000000 0.2859350 -0.0000000), wk = 0.0068027 k( 10) = ( 0.0000000 0.2859350 0.1360507), wk = 0.0136054 k( 11) = ( 0.0000000 0.2859350 0.2721014), wk = 0.0136054 k( 12) = ( 0.0000000 0.2859350 -0.4081521), wk = 0.0068027 k( 13) = ( 0.0000000 0.4289025 -0.0000000), wk = 0.0068027 k( 14) = ( 0.0000000 0.4289025 0.1360507), wk = 0.0136054 k( 15) = ( 0.0000000 0.4289025 0.2721014), wk = 0.0136054 k( 16) = ( 0.0000000 0.4289025 -0.4081521), wk = 0.0068027 k( 17) = ( 0.1428571 0.0056166 -0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 0.0056166 0.1360507), wk = 0.0136054 k( 19) = ( 0.1428571 0.0056166 0.2721014), wk = 0.0136054 k( 20) = ( 0.1428571 0.0056166 -0.4081521), wk = 0.0068027 k( 21) = ( 0.1428571 0.1485841 -0.0000000), wk = 0.0068027 k( 22) = ( 0.1428571 0.1485841 0.1360507), wk = 0.0136054 k( 23) = ( 0.1428571 0.1485841 0.2721014), wk = 0.0136054 k( 24) = ( 0.1428571 0.1485841 -0.4081521), wk = 0.0068027 k( 25) = ( 0.1428571 0.2915516 -0.0000000), wk = 0.0068027 k( 26) = ( 0.1428571 0.2915516 0.1360507), wk = 0.0136054 k( 27) = ( 0.1428571 0.2915516 0.2721014), wk = 0.0136054 k( 28) = ( 0.1428571 0.2915516 -0.4081521), wk = 0.0068027 k( 29) = ( 0.1428571 0.4345191 -0.0000000), wk = 0.0068027 k( 30) = ( 0.1428571 0.4345191 0.1360507), wk = 0.0136054 k( 31) = ( 0.1428571 0.4345191 0.2721014), wk = 0.0136054 k( 32) = ( 0.1428571 0.4345191 -0.4081521), wk = 0.0068027 k( 33) = ( 0.1428571 -0.4232860 0.0000000), wk = 0.0068027 k( 34) = ( 0.1428571 -0.4232860 0.1360507), wk = 0.0136054 k( 35) = ( 0.1428571 -0.4232860 0.2721014), wk = 0.0136054 k( 36) = ( 0.1428571 -0.4232860 -0.4081521), wk = 0.0068027 k( 37) = ( 0.1428571 -0.2803184 0.0000000), wk = 0.0068027 k( 38) = ( 0.1428571 -0.2803184 0.1360507), wk = 0.0136054 k( 39) = ( 0.1428571 -0.2803184 0.2721014), wk = 0.0136054 k( 40) = ( 0.1428571 -0.2803184 -0.4081521), wk = 0.0068027 k( 41) = ( 0.1428571 -0.1373509 -0.0000000), wk = 0.0068027 k( 42) = ( 0.1428571 -0.1373509 0.1360507), wk = 0.0136054 k( 43) = ( 0.1428571 -0.1373509 0.2721014), wk = 0.0136054 k( 44) = ( 0.1428571 -0.1373509 -0.4081521), wk = 0.0068027 k( 45) = ( 0.2857143 0.0112332 -0.0000000), wk = 0.0068027 k( 46) = ( 0.2857143 0.0112332 0.1360507), wk = 0.0136054 k( 47) = ( 0.2857143 0.0112332 0.2721014), wk = 0.0136054 k( 48) = ( 0.2857143 0.0112332 -0.4081521), wk = 0.0068027 k( 49) = ( 0.2857143 0.1542007 -0.0000000), wk = 0.0068027 k( 50) = ( 0.2857143 0.1542007 0.1360507), wk = 0.0136054 k( 51) = ( 0.2857143 0.1542007 0.2721014), wk = 0.0136054 k( 52) = ( 0.2857143 0.1542007 -0.4081521), wk = 0.0068027 k( 53) = ( 0.2857143 0.2971682 -0.0000000), wk = 0.0068027 k( 54) = ( 0.2857143 0.2971682 0.1360507), wk = 0.0136054 k( 55) = ( 0.2857143 0.2971682 0.2721014), wk = 0.0136054 k( 56) = ( 0.2857143 0.2971682 -0.4081521), wk = 0.0068027 k( 57) = ( 0.2857143 0.4401357 -0.0000000), wk = 0.0068027 k( 58) = ( 0.2857143 0.4401357 0.1360507), wk = 0.0136054 k( 59) = ( 0.2857143 0.4401357 0.2721014), wk = 0.0136054 k( 60) = ( 0.2857143 0.4401357 -0.4081521), wk = 0.0068027 k( 61) = ( 0.2857143 -0.4176694 0.0000000), wk = 0.0068027 k( 62) = ( 0.2857143 -0.4176694 0.1360507), wk = 0.0136054 k( 63) = ( 0.2857143 -0.4176694 0.2721014), wk = 0.0136054 k( 64) = ( 0.2857143 -0.4176694 -0.4081521), wk = 0.0068027 k( 65) = ( 0.2857143 -0.2747019 -0.0000000), wk = 0.0068027 k( 66) = ( 0.2857143 -0.2747019 0.1360507), wk = 0.0136054 k( 67) = ( 0.2857143 -0.2747019 0.2721014), wk = 0.0136054 k( 68) = ( 0.2857143 -0.2747019 -0.4081521), wk = 0.0068027 k( 69) = ( 0.2857143 -0.1317344 -0.0000000), wk = 0.0068027 k( 70) = ( 0.2857143 -0.1317344 0.1360507), wk = 0.0136054 k( 71) = ( 0.2857143 -0.1317344 0.2721014), wk = 0.0136054 k( 72) = ( 0.2857143 -0.1317344 -0.4081521), wk = 0.0068027 k( 73) = ( 0.4285714 0.0168497 -0.0000000), wk = 0.0068027 k( 74) = ( 0.4285714 0.0168497 0.1360507), wk = 0.0136054 k( 75) = ( 0.4285714 0.0168497 0.2721014), wk = 0.0136054 k( 76) = ( 0.4285714 0.0168497 -0.4081521), wk = 0.0068027 k( 77) = ( 0.4285714 0.1598173 -0.0000000), wk = 0.0068027 k( 78) = ( 0.4285714 0.1598173 0.1360507), wk = 0.0136054 k( 79) = ( 0.4285714 0.1598173 0.2721014), wk = 0.0136054 k( 80) = ( 0.4285714 0.1598173 -0.4081521), wk = 0.0068027 k( 81) = ( 0.4285714 0.3027848 -0.0000000), wk = 0.0068027 k( 82) = ( 0.4285714 0.3027848 0.1360507), wk = 0.0136054 k( 83) = ( 0.4285714 0.3027848 0.2721014), wk = 0.0136054 k( 84) = ( 0.4285714 0.3027848 -0.4081521), wk = 0.0068027 k( 85) = ( 0.4285714 0.4457523 -0.0000000), wk = 0.0068027 k( 86) = ( 0.4285714 0.4457523 0.1360507), wk = 0.0136054 k( 87) = ( 0.4285714 0.4457523 0.2721014), wk = 0.0136054 k( 88) = ( 0.4285714 0.4457523 -0.4081521), wk = 0.0068027 k( 89) = ( 0.4285714 -0.4120528 -0.0000000), wk = 0.0068027 k( 90) = ( 0.4285714 -0.4120528 0.1360507), wk = 0.0136054 k( 91) = ( 0.4285714 -0.4120528 0.2721014), wk = 0.0136054 k( 92) = ( 0.4285714 -0.4120528 -0.4081521), wk = 0.0068027 k( 93) = ( 0.4285714 -0.2690853 -0.0000000), wk = 0.0068027 k( 94) = ( 0.4285714 -0.2690853 0.1360507), wk = 0.0136054 k( 95) = ( 0.4285714 -0.2690853 0.2721014), wk = 0.0136054 k( 96) = ( 0.4285714 -0.2690853 -0.4081521), wk = 0.0068027 k( 97) = ( 0.4285714 -0.1261178 -0.0000000), wk = 0.0068027 k( 98) = ( 0.4285714 -0.1261178 0.1360507), wk = 0.0136054 k( 99) = ( 0.4285714 -0.1261178 0.2721014), wk = 0.0136054 k( 100) = ( 0.4285714 -0.1261178 -0.4081521), 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: 37825 G-vectors FFT dimensions: ( 40, 40, 48) Smooth grid: 13473 G-vectors FFT dimensions: ( 27, 27, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 110, 40) NL pseudopotentials 0.09 Mb ( 55, 112) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1050) G-vector shells 0.00 Mb ( 532) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 110, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 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 2.5 secs per-process dynamical memory: 13.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 6.8 secs total energy = -98.87741580 Ry Harris-Foulkes estimate = -99.09209033 Ry estimated scf accuracy < 0.43177175 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 2.0 total cpu time spent up to now is 10.4 secs total energy = -98.91970337 Ry Harris-Foulkes estimate = -98.93731135 Ry estimated scf accuracy < 0.02854333 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-05, avg # of iterations = 4.1 total cpu time spent up to now is 16.5 secs total energy = -98.92491026 Ry Harris-Foulkes estimate = -98.93894554 Ry estimated scf accuracy < 0.02938287 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-05, avg # of iterations = 2.1 total cpu time spent up to now is 20.5 secs total energy = -98.93125635 Ry Harris-Foulkes estimate = -98.93132352 Ry estimated scf accuracy < 0.00037844 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 4.3 total cpu time spent up to now is 26.7 secs total energy = -98.93134213 Ry Harris-Foulkes estimate = -98.93134184 Ry estimated scf accuracy < 0.00000196 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-09, avg # of iterations = 3.3 total cpu time spent up to now is 32.1 secs total energy = -98.93134359 Ry Harris-Foulkes estimate = -98.93134380 Ry estimated scf accuracy < 0.00000056 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 2.0 total cpu time spent up to now is 36.1 secs total energy = -98.93134367 Ry Harris-Foulkes estimate = -98.93134368 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.1 total cpu time spent up to now is 40.5 secs total energy = -98.93134368 Ry Harris-Foulkes estimate = -98.93134370 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 44.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1677 PWs) bands (ev): -9.7418 -9.7418 -5.1256 -5.1256 -3.0870 -3.0870 -2.9271 -2.9271 -2.6997 -2.6997 1.0130 1.0130 1.5471 1.5471 2.3026 2.3026 2.8233 2.8233 3.1513 3.1513 3.9839 3.9839 4.3253 4.3253 4.6080 4.6080 7.9282 7.9282 8.7402 8.7402 9.5717 9.5717 10.7129 10.7129 12.5146 12.5146 13.6907 13.6907 15.6197 15.6197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7805 0.7805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 1663 PWs) bands (ev): -9.5826 -9.5826 -5.9571 -5.9571 -2.9501 -2.9501 -2.7993 -2.7993 -1.6973 -1.6973 0.4796 0.4796 0.7126 0.7126 2.3907 2.3907 3.2164 3.2164 3.6956 3.6956 4.0323 4.0323 4.5153 4.5153 4.8481 4.8481 7.2710 7.2710 8.9617 8.9617 9.1871 9.1871 10.5322 10.5322 12.1044 12.1044 13.9779 13.9779 15.6023 15.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.2721 ( 1681 PWs) bands (ev): -9.1144 -9.1144 -7.1931 -7.1931 -2.5760 -2.5760 -2.4511 -2.4511 -0.4594 -0.4594 -0.3373 -0.3373 -0.1006 -0.1006 2.6810 2.6810 3.3567 3.3567 4.1372 4.1372 4.2934 4.2934 4.7572 4.7572 5.6561 5.6561 5.8060 5.8060 8.5343 8.5343 9.5742 9.5742 10.1506 10.1506 11.3449 11.3449 14.5185 14.5185 15.4716 15.4716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.4082 ( 1680 PWs) bands (ev): -8.5336 -8.5336 -8.0526 -8.0526 -2.2574 -2.2574 -2.1584 -2.1584 -1.0011 -1.0011 -0.8778 -0.8778 0.7279 0.7279 3.1324 3.1324 3.4327 3.4327 4.0200 4.0200 4.1949 4.1949 4.8269 4.8269 5.2034 5.2034 5.9954 5.9954 8.2389 8.2389 9.9623 9.9623 10.1250 10.1250 10.8208 10.8208 14.9057 14.9057 15.2347 15.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430-0.0000 ( 1677 PWs) bands (ev): -9.5707 -9.5707 -5.1013 -5.1013 -4.1338 -4.1338 -2.5625 -2.5625 -1.9665 -1.9665 0.0794 0.0794 1.8780 1.8780 2.1925 2.1925 2.3880 2.3880 3.4992 3.4992 3.9626 3.9626 4.7643 4.7643 4.8182 4.8182 7.6501 7.6501 8.8698 8.8698 9.3133 9.3133 10.7830 10.7830 12.2006 12.2006 13.7687 13.7687 15.9110 15.9110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0202 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430 0.1361 ( 1668 PWs) bands (ev): -9.4122 -9.4122 -5.8404 -5.8404 -4.0855 -4.0855 -1.9974 -1.9974 -1.4884 -1.4884 -0.4734 -0.4734 1.5068 1.5068 2.0505 2.0505 3.1531 3.1531 3.4770 3.4770 4.1140 4.1140 4.6780 4.6780 5.2876 5.2876 7.0507 7.0507 8.9691 8.9691 9.0381 9.0381 10.5673 10.5673 11.8532 11.8532 14.1045 14.1045 16.1500 16.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1430 0.2721 ( 1678 PWs) bands (ev): -8.9460 -8.9460 -7.0424 -7.0424 -3.6864 -3.6864 -2.2416 -2.2416 -0.8511 -0.8511 0.0374 0.0374 0.5465 0.5465 2.5389 2.5389 3.0590 3.0590 4.3338 4.3338 4.4929 4.4929 4.6841 4.6841 5.5954 5.5954 5.8357 5.8357 8.3728 8.3728 9.4503 9.4503 10.1758 10.1758 11.2114 11.2114 14.7922 14.7922 16.0938 16.0938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1430-0.4082 ( 1680 PWs) bands (ev): -8.3669 -8.3669 -7.8938 -7.8938 -3.0879 -3.0879 -2.9334 -2.9334 -0.3881 -0.3881 -0.3078 -0.3078 0.8539 0.8539 2.8749 2.8749 3.4561 3.4561 3.8217 3.8217 4.5639 4.5639 5.0179 5.0179 5.1584 5.1584 5.7998 5.7998 8.0578 8.0578 9.7992 9.7992 10.0155 10.0155 10.8274 10.8274 15.2386 15.2386 15.8621 15.8621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2859-0.0000 ( 1672 PWs) bands (ev): -9.0634 -9.0634 -5.8994 -5.8994 -4.2350 -4.2350 -2.1863 -2.1863 -1.2013 -1.2013 -1.1860 -1.1860 1.4579 1.4579 1.9429 1.9429 2.6145 2.6145 2.7951 2.7951 4.8308 4.8308 4.9409 4.9409 5.5789 5.5789 7.2071 7.2071 8.7816 8.7816 8.8228 8.8228 11.2072 11.2072 11.6297 11.6297 14.3194 14.3194 15.7107 15.7107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2859 0.1361 ( 1677 PWs) bands (ev): -8.9072 -8.9072 -5.9274 -5.9274 -4.8970 -4.8970 -2.2424 -2.2424 -1.1419 -1.1419 -0.6157 -0.6157 1.7813 1.7813 1.9921 1.9921 2.6154 2.6154 2.9421 2.9421 4.5458 4.5458 4.9694 4.9694 5.8473 5.8473 6.5991 6.5991 8.6845 8.6845 8.8944 8.8944 10.9551 10.9551 11.6330 11.6330 14.6416 14.6416 16.0571 16.0571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2859 0.2721 ( 1682 PWs) bands (ev): -8.4485 -8.4485 -6.6446 -6.6446 -4.9600 -4.9600 -3.3206 -3.3206 -0.2448 -0.2448 0.4261 0.4261 1.3479 1.3479 2.2931 2.2931 2.7992 2.7992 3.9446 3.9446 4.4262 4.4262 4.9126 4.9126 5.3456 5.3456 5.8316 5.8316 8.1924 8.1924 9.0665 9.0665 10.6824 10.6824 11.4694 11.4694 15.3852 15.3852 16.6553 16.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9710 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2859-0.4082 ( 1680 PWs) bands (ev): -7.8786 -7.8786 -7.4361 -7.4361 -4.4171 -4.4171 -4.1584 -4.1584 0.4343 0.4343 0.4510 0.4510 1.2014 1.2014 2.4644 2.4644 3.5536 3.5536 3.8564 3.8564 4.6024 4.6024 4.8192 4.8192 5.0580 5.0580 5.3047 5.3047 7.8715 7.8715 9.1381 9.1381 10.6097 10.6097 11.3360 11.3360 15.8782 15.8782 16.7849 16.7849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4289-0.0000 ( 1687 PWs) bands (ev): -8.2408 -8.2408 -7.1486 -7.1486 -3.5170 -3.5170 -2.5074 -2.5074 -1.5209 -1.5209 -1.0447 -1.0447 1.3920 1.3920 2.0130 2.0130 2.0801 2.0801 2.4578 2.4578 5.0871 5.0871 5.3671 5.3671 6.1957 6.1957 6.7185 6.7185 8.5262 8.5262 8.6239 8.6239 11.3470 11.3470 11.4151 11.4151 15.5185 15.5185 16.1246 16.1246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4289 0.1361 ( 1684 PWs) bands (ev): -8.0903 -8.0903 -7.0176 -7.0176 -4.3377 -4.3377 -3.3449 -3.3449 -0.6446 -0.6446 -0.2825 -0.2825 1.6259 1.6259 2.0265 2.0265 2.3386 2.3386 2.5765 2.5765 4.6755 4.6755 5.1341 5.1341 6.1110 6.1110 6.2654 6.2654 8.5804 8.5804 8.6812 8.6812 11.3506 11.3506 11.7075 11.7075 15.7140 15.7140 16.2641 16.2641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4289 0.2721 ( 1678 PWs) bands (ev): -7.6548 -7.6548 -6.7168 -6.7168 -5.3988 -5.3988 -4.5095 -4.5095 0.4110 0.4110 0.7506 0.7506 1.8080 1.8080 1.9918 1.9918 3.0005 3.0005 3.3920 3.3920 4.2236 4.2236 4.5477 4.5477 5.3775 5.3775 5.6239 5.6239 8.2900 8.2900 8.6135 8.6135 11.5779 11.5779 12.0141 12.0141 16.1788 16.1788 16.5559 16.5559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4289-0.4082 ( 1670 PWs) bands (ev): -7.1392 -7.1392 -6.8321 -6.8321 -5.5464 -5.5464 -5.2977 -5.2977 1.0270 1.0270 1.0814 1.0814 1.6210 1.6210 2.0194 2.0194 3.7561 3.7561 3.9551 3.9551 4.3388 4.3388 4.4990 4.4990 4.6872 4.6872 4.7658 4.7658 7.9951 7.9951 8.4571 8.4571 11.7321 11.7321 12.0952 12.0952 16.5332 16.5332 16.6895 16.6895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0056-0.0000 ( 1677 PWs) bands (ev): -9.5707 -9.5707 -5.1013 -5.1013 -4.1338 -4.1338 -2.5625 -2.5625 -1.9664 -1.9664 0.0794 0.0794 1.8780 1.8780 2.1925 2.1925 2.3880 2.3880 3.4992 3.4992 3.9626 3.9626 4.7643 4.7643 4.8182 4.8182 7.6501 7.6501 8.8698 8.8698 9.3133 9.3133 10.7830 10.7830 12.2006 12.2006 13.7687 13.7687 15.9110 15.9110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0202 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0056 0.1361 ( 1668 PWs) bands (ev): -9.4122 -9.4122 -5.8404 -5.8404 -4.0855 -4.0855 -1.9974 -1.9974 -1.4884 -1.4884 -0.4734 -0.4734 1.5068 1.5068 2.0505 2.0505 3.1531 3.1531 3.4770 3.4770 4.1140 4.1140 4.6780 4.6780 5.2876 5.2876 7.0507 7.0507 8.9691 8.9691 9.0381 9.0381 10.5673 10.5673 11.8532 11.8532 14.1045 14.1045 16.1500 16.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0056 0.2721 ( 1678 PWs) bands (ev): -8.9460 -8.9460 -7.0424 -7.0424 -3.6864 -3.6864 -2.2416 -2.2416 -0.8511 -0.8511 0.0374 0.0374 0.5465 0.5465 2.5389 2.5389 3.0590 3.0590 4.3338 4.3338 4.4929 4.4929 4.6841 4.6841 5.5954 5.5954 5.8357 5.8357 8.3728 8.3728 9.4503 9.4503 10.1758 10.1758 11.2114 11.2114 14.7922 14.7922 16.0938 16.0938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0056-0.4082 ( 1680 PWs) bands (ev): -8.3669 -8.3669 -7.8938 -7.8938 -3.0879 -3.0879 -2.9334 -2.9334 -0.3881 -0.3881 -0.3078 -0.3078 0.8539 0.8539 2.8749 2.8749 3.4561 3.4561 3.8217 3.8217 4.5639 4.5639 5.0180 5.0180 5.1584 5.1584 5.7998 5.7998 8.0578 8.0578 9.7992 9.7992 10.0154 10.0154 10.8274 10.8274 15.2386 15.2386 15.8621 15.8621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1486-0.0000 ( 1661 PWs) bands (ev): -9.3686 -9.3686 -5.0366 -5.0366 -4.8682 -4.8682 -2.4225 -2.4225 -0.7336 -0.7336 -0.5505 -0.5505 0.8413 0.8413 1.9844 1.9844 2.2731 2.2731 3.5302 3.5302 4.4618 4.4618 4.8256 4.8256 5.7889 5.7889 7.2785 7.2785 8.3531 8.3531 9.1487 9.1487 10.5613 10.5613 12.8018 12.8018 13.3781 13.3781 16.3817 16.3817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1486 0.1361 ( 1674 PWs) bands (ev): -9.2108 -9.2108 -5.6519 -5.6519 -4.8859 -4.8859 -1.6056 -1.6056 -1.5601 -1.5601 -0.1337 -0.1337 1.0649 1.0649 2.2427 2.2427 2.5251 2.5251 3.2093 3.2093 4.2204 4.2204 5.0010 5.0010 6.0480 6.0480 6.6956 6.6956 8.2777 8.2777 9.3701 9.3701 10.3522 10.3522 12.3978 12.3978 13.7570 13.7570 16.8852 16.8852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1486 0.2721 ( 1679 PWs) bands (ev): -8.7470 -8.7470 -6.8523 -6.8523 -4.4382 -4.4382 -2.7269 -2.7269 -0.3601 -0.3601 0.3581 0.3581 1.7698 1.7698 1.9488 1.9488 2.1796 2.1796 4.0544 4.0544 4.1892 4.1892 4.7602 4.7602 5.8605 5.8605 6.1881 6.1881 7.7973 7.7973 9.8879 9.8879 9.9982 9.9982 11.6455 11.6455 14.5899 14.5899 16.5959 16.5959 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1486-0.4082 ( 1672 PWs) bands (ev): -8.1735 -8.1735 -7.6958 -7.6958 -3.7561 -3.7561 -3.6551 -3.6551 0.1263 0.1263 0.9692 0.9692 1.1640 1.1640 1.8214 1.8214 3.1986 3.1986 3.5250 3.5250 4.2165 4.2165 5.0542 5.0542 5.6207 5.6207 5.9326 5.9326 7.5243 7.5243 9.8317 9.8317 10.2733 10.2733 11.1603 11.1603 15.1455 15.1455 16.1953 16.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2916-0.0000 ( 1678 PWs) bands (ev): -8.8295 -8.8295 -6.0887 -6.0887 -4.3654 -4.3654 -2.1140 -2.1140 -1.4178 -1.4178 -0.3281 -0.3281 0.4055 0.4055 1.2490 1.2490 2.1174 2.1174 4.0800 4.0800 4.7879 4.7879 4.9542 4.9542 6.4895 6.4895 6.7106 6.7106 7.6145 7.6145 9.3174 9.3174 11.1093 11.1093 12.7490 12.7490 13.9052 13.9052 16.2491 16.2491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2916 0.1361 ( 1678 PWs) bands (ev): -8.6741 -8.6741 -5.9842 -5.9842 -5.0613 -5.0613 -2.4172 -2.4172 -1.3704 -1.3704 0.4593 0.4593 0.6561 0.6561 1.4250 1.4250 2.5109 2.5109 3.7660 3.7660 4.4130 4.4130 4.8017 4.8017 6.1467 6.1467 6.7258 6.7258 7.8573 7.8573 9.5045 9.5045 10.9895 10.9895 12.4761 12.4761 14.1794 14.1794 16.6562 16.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2916 0.2721 ( 1679 PWs) bands (ev): -8.2187 -8.2187 -6.4164 -6.4164 -5.3377 -5.3377 -3.6204 -3.6204 -0.5403 -0.5403 0.9332 0.9332 1.4167 1.4167 2.1279 2.1279 2.9237 2.9237 3.7481 3.7481 3.9574 3.9574 4.1311 4.1311 5.8290 5.8290 6.3726 6.3726 7.7900 7.7900 9.8440 9.8440 10.7900 10.7900 11.9436 11.9436 14.8434 14.8434 17.0700 17.0700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2916-0.4082 ( 1676 PWs) bands (ev): -7.6597 -7.6597 -7.1959 -7.1959 -4.7188 -4.7188 -4.5467 -4.5467 -0.2240 -0.2240 1.0272 1.0272 2.0613 2.0613 2.3535 2.3535 2.9257 2.9257 3.4293 3.4293 3.7621 3.7621 4.9223 4.9223 5.4681 5.4681 5.6953 5.6953 7.6667 7.6667 10.0117 10.0117 10.6905 10.6905 11.6554 11.6554 15.2846 15.2846 17.1225 17.1225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9486 0.9486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4345-0.0000 ( 1680 PWs) bands (ev): -7.9707 -7.9707 -7.2071 -7.2071 -3.5481 -3.5481 -2.5715 -2.5715 -1.6912 -1.6912 -0.7916 -0.7916 0.5455 0.5455 0.6560 0.6560 2.8474 2.8474 3.7593 3.7593 4.4857 4.4857 5.5782 5.5782 5.6597 5.6597 7.3581 7.3581 7.6847 7.6847 9.3127 9.3127 11.5016 11.5016 12.4256 12.4256 15.2025 15.2025 16.5564 16.5564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4345 0.1361 ( 1680 PWs) bands (ev): -7.8220 -7.8220 -7.0659 -7.0659 -4.2660 -4.2660 -3.4036 -3.4036 -1.2381 -1.2381 0.0215 0.0215 0.6050 0.6050 1.3575 1.3575 2.9708 2.9708 3.5990 3.5990 4.0174 4.0174 5.2698 5.2698 5.7333 5.7333 7.0541 7.0541 7.9029 7.9029 9.4988 9.4988 11.4659 11.4659 12.4571 12.4571 15.3398 15.3398 16.6847 16.6847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4345 0.2721 ( 1677 PWs) bands (ev): -7.3943 -7.3943 -6.6940 -6.6940 -5.3088 -5.3088 -4.6043 -4.6043 -0.6117 -0.6117 0.2758 0.2758 1.8015 1.8015 2.5359 2.5359 2.8260 2.8260 3.4503 3.4503 3.8665 3.8665 4.5790 4.5790 5.6444 5.6444 6.2471 6.2471 7.9593 7.9593 9.6460 9.6460 11.5388 11.5388 12.4297 12.4297 15.5940 15.5940 16.7324 16.7324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4345-0.4082 ( 1668 PWs) bands (ev): -6.9129 -6.9129 -6.5922 -6.5922 -5.5896 -5.5896 -5.4316 -5.4316 -0.3282 -0.3282 0.3320 0.3320 2.4150 2.4150 2.5139 2.5139 3.1101 3.1101 3.4890 3.4890 4.2124 4.2124 4.8647 4.8647 5.2114 5.2114 5.3152 5.3152 7.8435 7.8435 9.5869 9.5869 11.7115 11.7115 12.3398 12.3398 15.7647 15.7647 16.9845 16.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4233 0.0000 ( 1682 PWs) bands (ev): -8.2061 -8.2061 -6.8387 -6.8387 -3.4729 -3.4729 -2.4698 -2.4698 -1.9569 -1.9569 -1.4280 -1.4280 0.8892 0.8892 0.9228 0.9228 3.4291 3.4291 3.5170 3.5170 4.2165 4.2165 4.7111 4.7111 5.9212 5.9212 7.7749 7.7749 8.1471 8.1471 9.6030 9.6030 11.0036 11.0036 12.1996 12.1996 15.7287 15.7287 16.3777 16.3777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4233 0.1361 ( 1689 PWs) bands (ev): -8.0544 -8.0544 -6.7173 -6.7173 -4.2705 -4.2705 -3.2387 -3.2387 -1.6334 -1.6334 -0.3542 -0.3542 0.5314 0.5314 1.8388 1.8388 3.1220 3.1220 3.5058 3.5058 4.0155 4.0155 5.2093 5.2093 5.7282 5.7282 7.2071 7.2071 8.1254 8.1254 9.6459 9.6459 11.2751 11.2751 12.1399 12.1399 15.7454 15.7454 16.5386 16.5386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4233 0.2721 ( 1687 PWs) bands (ev): -7.6126 -7.6126 -6.4867 -6.4867 -5.2879 -5.2879 -4.2761 -4.2761 -1.1651 -1.1651 0.0166 0.0166 1.4764 1.4764 2.5296 2.5296 3.1604 3.1604 3.5094 3.5094 4.3071 4.3071 5.1556 5.1556 5.5439 5.5439 5.9534 5.9534 8.1504 8.1504 9.4151 9.4151 11.7971 11.7971 12.0932 12.0932 15.7795 15.7795 16.4715 16.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4233-0.4082 ( 1674 PWs) bands (ev): -7.0610 -7.0610 -6.7790 -6.7790 -5.3326 -5.3326 -4.9979 -4.9979 -0.6554 -0.6554 -0.4646 -0.4646 2.3607 2.3607 2.5032 2.5032 3.5292 3.5292 3.9934 3.9934 4.5173 4.5173 4.9168 4.9168 4.9374 4.9374 5.4129 5.4129 8.1254 8.1254 9.2087 9.2087 12.0498 12.0498 12.0975 12.0975 15.8418 15.8418 16.5769 16.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2803 0.0000 ( 1689 PWs) bands (ev): -8.9688 -8.9688 -5.6075 -5.6075 -4.0188 -4.0188 -2.6319 -2.6319 -2.1023 -2.1023 -1.0398 -1.0398 1.0823 1.0823 1.7531 1.7531 3.3355 3.3355 3.6343 3.6343 4.0369 4.0369 4.5692 4.5692 5.3312 5.3312 7.8702 7.8702 8.6022 8.6022 10.0081 10.0081 10.6901 10.6901 11.9161 11.9161 15.1237 15.1237 15.3296 15.3296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9499 0.9499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2803 0.1361 ( 1688 PWs) bands (ev): -8.8127 -8.8127 -5.7452 -5.7452 -4.5468 -4.5468 -2.8118 -2.8118 -1.4717 -1.4717 -0.8568 -0.8568 0.4797 0.4797 2.5302 2.5302 3.3298 3.3298 3.4329 3.4329 4.3762 4.3762 4.9051 4.9051 5.3164 5.3164 7.2353 7.2353 8.4278 8.4278 9.7930 9.7930 10.9271 10.9271 11.7168 11.7168 15.1890 15.1890 15.7132 15.7132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2803 0.2721 ( 1678 PWs) bands (ev): -8.3540 -8.3540 -6.5644 -6.5644 -4.5371 -4.5371 -3.1461 -3.1461 -1.7201 -1.7201 -0.4209 -0.4209 0.9659 0.9659 2.9982 2.9982 3.4739 3.4739 3.9573 3.9573 4.6120 4.6120 5.2189 5.2189 5.3487 5.3487 5.7753 5.7753 8.4344 8.4344 9.2883 9.2883 11.1545 11.1545 11.4105 11.4105 15.6020 15.6020 16.2070 16.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2803-0.4082 ( 1670 PWs) bands (ev): -7.7743 -7.7743 -7.3656 -7.3656 -4.1068 -4.1068 -3.7208 -3.7208 -1.2582 -1.2582 -1.1941 -1.1941 2.0706 2.0706 3.1280 3.1280 4.0147 4.0147 4.0208 4.0208 4.3253 4.3253 4.9660 4.9660 5.1694 5.1694 5.4591 5.4591 8.5695 8.5695 9.0224 9.0224 11.1672 11.1672 11.3028 11.3028 15.9677 15.9677 16.2615 16.2615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1374-0.0000 ( 1672 PWs) bands (ev): -9.4336 -9.4336 -5.1064 -5.1064 -3.4439 -3.4439 -3.3205 -3.3205 -2.4480 -2.4480 0.1944 0.1944 1.0357 1.0357 2.5053 2.5053 2.9748 2.9748 3.9668 3.9668 4.1491 4.1491 4.2174 4.2174 4.4747 4.4747 7.7307 7.7307 8.8452 8.8452 9.9476 9.9476 11.2816 11.2816 11.3631 11.3631 14.5341 14.5341 15.2550 15.2550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1374 0.1361 ( 1676 PWs) bands (ev): -9.2757 -9.2757 -5.7696 -5.7696 -3.4873 -3.4873 -3.3107 -3.3107 -1.2936 -1.2936 -0.2410 -0.2410 0.2284 0.2284 3.1115 3.1115 3.2934 3.2934 3.7929 3.7929 4.2318 4.2318 4.5734 4.5734 4.7320 4.7320 7.1386 7.1386 8.7626 8.7626 9.6201 9.6201 11.1363 11.1363 11.1517 11.1517 14.7712 14.7712 15.6021 15.6021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1374 0.2721 ( 1681 PWs) bands (ev): -8.8108 -8.8108 -6.9299 -6.9299 -3.2493 -3.2493 -2.9443 -2.9443 -1.0837 -1.0837 -0.8407 -0.8407 0.4946 0.4946 3.3033 3.3033 3.8655 3.8655 3.9468 3.9468 4.6846 4.6846 4.8196 4.8196 5.1754 5.1754 5.7002 5.7002 8.9163 8.9163 9.0190 9.0190 10.7159 10.7159 10.8690 10.8690 15.2582 15.2582 16.0351 16.0351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7405 0.7405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1374-0.4082 ( 1688 PWs) bands (ev): -8.2292 -8.2292 -7.7762 -7.7762 -3.0048 -3.0048 -2.6269 -2.6269 -1.5419 -1.5419 -1.4090 -1.4090 1.5582 1.5582 3.5547 3.5547 4.0494 4.0494 4.1140 4.1140 4.2465 4.2465 4.8742 4.8742 5.1399 5.1399 5.3709 5.3709 8.7312 8.7312 9.1620 9.1620 10.5202 10.5202 10.7086 10.7086 15.5475 15.5475 16.0641 16.0641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8304 0.8304 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0112-0.0000 ( 1672 PWs) bands (ev): -9.0634 -9.0634 -5.8994 -5.8994 -4.2350 -4.2350 -2.1863 -2.1863 -1.2013 -1.2013 -1.1860 -1.1860 1.4579 1.4579 1.9429 1.9429 2.6145 2.6145 2.7951 2.7951 4.8308 4.8308 4.9409 4.9409 5.5789 5.5789 7.2071 7.2071 8.7816 8.7816 8.8228 8.8228 11.2071 11.2071 11.6297 11.6297 14.3194 14.3194 15.7107 15.7107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0112 0.1361 ( 1677 PWs) bands (ev): -8.9072 -8.9072 -5.9274 -5.9274 -4.8970 -4.8970 -2.2424 -2.2424 -1.1419 -1.1419 -0.6157 -0.6157 1.7813 1.7813 1.9921 1.9921 2.6155 2.6155 2.9421 2.9421 4.5458 4.5458 4.9694 4.9694 5.8473 5.8473 6.5991 6.5991 8.6845 8.6845 8.8944 8.8944 10.9551 10.9551 11.6330 11.6330 14.6416 14.6416 16.0571 16.0571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0112 0.2721 ( 1682 PWs) bands (ev): -8.4485 -8.4485 -6.6446 -6.6446 -4.9600 -4.9600 -3.3206 -3.3206 -0.2448 -0.2448 0.4261 0.4261 1.3479 1.3479 2.2931 2.2931 2.7992 2.7992 3.9446 3.9446 4.4262 4.4262 4.9125 4.9125 5.3456 5.3456 5.8316 5.8316 8.1924 8.1924 9.0665 9.0665 10.6824 10.6824 11.4694 11.4694 15.3852 15.3852 16.6553 16.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9711 0.9711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0112-0.4082 ( 1680 PWs) bands (ev): -7.8786 -7.8786 -7.4361 -7.4361 -4.4171 -4.4171 -4.1584 -4.1584 0.4343 0.4343 0.4510 0.4510 1.2014 1.2014 2.4644 2.4644 3.5536 3.5536 3.8564 3.8564 4.6024 4.6024 4.8193 4.8193 5.0580 5.0580 5.3047 5.3047 7.8715 7.8715 9.1381 9.1381 10.6097 10.6097 11.3360 11.3360 15.8782 15.8782 16.7849 16.7849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1542-0.0000 ( 1678 PWs) bands (ev): -8.8295 -8.8295 -6.0887 -6.0887 -4.3654 -4.3654 -2.1140 -2.1140 -1.4178 -1.4178 -0.3281 -0.3281 0.4055 0.4055 1.2490 1.2490 2.1174 2.1174 4.0800 4.0800 4.7879 4.7879 4.9542 4.9542 6.4895 6.4895 6.7106 6.7106 7.6145 7.6145 9.3174 9.3174 11.1093 11.1093 12.7490 12.7490 13.9052 13.9052 16.2491 16.2491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1542 0.1361 ( 1678 PWs) bands (ev): -8.6741 -8.6741 -5.9842 -5.9842 -5.0613 -5.0613 -2.4172 -2.4172 -1.3704 -1.3704 0.4593 0.4593 0.6561 0.6561 1.4250 1.4250 2.5109 2.5109 3.7660 3.7660 4.4130 4.4130 4.8017 4.8017 6.1467 6.1467 6.7258 6.7258 7.8573 7.8573 9.5045 9.5045 10.9895 10.9895 12.4761 12.4761 14.1794 14.1794 16.6562 16.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1542 0.2721 ( 1679 PWs) bands (ev): -8.2187 -8.2187 -6.4164 -6.4164 -5.3377 -5.3377 -3.6204 -3.6204 -0.5403 -0.5403 0.9332 0.9332 1.4167 1.4167 2.1279 2.1279 2.9237 2.9237 3.7481 3.7481 3.9574 3.9574 4.1311 4.1311 5.8289 5.8289 6.3726 6.3726 7.7900 7.7900 9.8440 9.8440 10.7900 10.7900 11.9436 11.9436 14.8434 14.8434 17.0700 17.0700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1542-0.4082 ( 1676 PWs) bands (ev): -7.6597 -7.6597 -7.1959 -7.1959 -4.7188 -4.7188 -4.5467 -4.5467 -0.2240 -0.2240 1.0272 1.0272 2.0613 2.0613 2.3535 2.3535 2.9257 2.9257 3.4293 3.4293 3.7621 3.7621 4.9223 4.9223 5.4681 5.4681 5.6953 5.6953 7.6667 7.6667 10.0117 10.0117 10.6905 10.6905 11.6554 11.6554 15.2846 15.2846 17.1225 17.1225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9487 0.9487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2972-0.0000 ( 1678 PWs) bands (ev): -8.2644 -8.2644 -6.4448 -6.4448 -4.2204 -4.2204 -2.1492 -2.1492 -1.7916 -1.7916 -0.3269 -0.3269 -0.3266 -0.3266 0.2359 0.2359 3.2873 3.2873 4.0013 4.0013 4.1038 4.1038 5.5293 5.5293 5.7957 5.7957 6.9781 6.9781 7.7065 7.7065 10.3708 10.3708 11.2925 11.2925 13.5943 13.5943 14.3531 14.3531 16.2392 16.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2972 0.1361 ( 1680 PWs) bands (ev): -8.1117 -8.1117 -6.2905 -6.2905 -4.8227 -4.8227 -2.7719 -2.7719 -1.8347 -1.8347 -0.4067 -0.4067 0.7855 0.7855 0.9324 0.9324 3.4006 3.4006 3.4768 3.4768 3.7465 3.7465 5.4860 5.4860 5.7935 5.7935 7.4570 7.4570 7.4639 7.4639 10.5057 10.5057 11.2340 11.2340 13.2186 13.2186 14.5334 14.5334 16.6183 16.6183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2972 0.2721 ( 1682 PWs) bands (ev): -7.6651 -7.6651 -5.8732 -5.8732 -5.8305 -5.8305 -4.0278 -4.0278 -1.4166 -1.4166 -0.3063 -0.3063 1.9969 1.9969 2.3047 2.3047 2.6749 2.6749 3.2614 3.2614 4.0418 4.0418 4.8211 4.8211 5.8467 5.8467 6.7150 6.7150 8.0547 8.0547 10.7222 10.7222 11.1254 11.1254 12.5337 12.5337 14.8905 14.8905 16.4698 16.4698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6422 0.6422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2972-0.4082 ( 1672 PWs) bands (ev): -7.1254 -7.1254 -6.6466 -6.6466 -5.1397 -5.1397 -4.9968 -4.9968 -1.2318 -1.2318 -0.2056 -0.2056 2.1447 2.1447 2.2980 2.2980 3.2194 3.2194 3.7461 3.7461 3.9564 3.9564 5.1324 5.1324 5.4666 5.4666 5.7874 5.7874 8.2629 8.2629 10.8591 10.8591 11.0778 11.0778 12.1595 12.1595 15.1099 15.1099 16.7084 16.7084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4401-0.0000 ( 1692 PWs) bands (ev): -7.3851 -7.3851 -7.1280 -7.1280 -3.6376 -3.6376 -2.9250 -2.9250 -2.2267 -2.2267 -0.7497 -0.7497 -0.3238 -0.3238 0.3663 0.3663 3.1919 3.1919 3.6456 3.6456 4.4446 4.4446 4.5228 4.5228 6.5686 6.5686 6.9736 6.9736 8.3657 8.3657 10.6905 10.6905 11.8750 11.8750 13.7444 13.7444 15.5874 15.5874 16.2398 16.2398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9485 0.9485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4401 0.1361 ( 1692 PWs) bands (ev): -7.2400 -7.2400 -6.9767 -6.9767 -4.1359 -4.1359 -3.4065 -3.4065 -2.4616 -2.4616 -0.8221 -0.8221 0.4733 0.4733 1.3204 1.3204 2.5465 2.5465 3.2300 3.2300 4.5631 4.5631 5.1392 5.1392 6.3613 6.3613 7.4661 7.4661 7.9067 7.9067 10.7471 10.7471 11.8432 11.8432 13.5364 13.5364 15.6215 15.6215 16.3939 16.3939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2244 0.2244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4401 0.2721 ( 1680 PWs) bands (ev): -6.8250 -6.8250 -6.5371 -6.5371 -5.0284 -5.0284 -4.6196 -4.6196 -2.0880 -2.0880 -1.0775 -1.0775 1.6772 1.6772 2.0619 2.0619 2.3176 2.3176 3.2373 3.2373 4.9564 4.9564 5.6262 5.6262 5.8005 5.8005 6.7417 6.7417 8.2585 8.2585 10.8744 10.8744 11.7439 11.7439 13.1198 13.1198 15.5771 15.5771 16.1951 16.1951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4401-0.4082 ( 1670 PWs) bands (ev): -6.3852 -6.3852 -6.0828 -6.0828 -5.5164 -5.5164 -5.5016 -5.5016 -1.8296 -1.8296 -1.1969 -1.1969 1.5090 1.5090 1.7339 1.7339 3.5649 3.5649 3.9668 3.9668 5.0092 5.0092 5.5437 5.5437 5.6893 5.6893 5.6923 5.6923 8.5413 8.5413 10.9399 10.9399 11.7469 11.7469 12.8783 12.8783 15.5503 15.5503 16.1022 16.1022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.4177 0.0000 ( 1692 PWs) bands (ev): -7.9137 -7.9137 -6.2554 -6.2554 -3.9050 -3.9050 -2.7404 -2.7404 -2.6983 -2.6983 -1.2326 -1.2326 -0.0076 -0.0076 1.1845 1.1845 2.6127 2.6127 3.3270 3.3270 3.9519 3.9519 5.1924 5.1924 6.6732 6.6732 7.4091 7.4091 8.6039 8.6039 10.6506 10.6506 11.5145 11.5145 13.5609 13.5609 15.8585 15.8585 16.9376 16.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4177 0.1361 ( 1694 PWs) bands (ev): -7.7611 -7.7611 -6.1462 -6.1462 -4.1550 -4.1550 -3.5283 -3.5283 -2.7424 -2.7424 -0.7092 -0.7092 -0.0032 -0.0032 1.7812 1.7812 2.2926 2.2926 3.3033 3.3033 4.4690 4.4690 5.3108 5.3108 6.5738 6.5738 7.7113 7.7113 7.9779 7.9779 10.7827 10.7827 11.5015 11.5015 13.3981 13.3981 15.7873 15.7873 16.8895 16.8895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0206 0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4177 0.2721 ( 1688 PWs) bands (ev): -7.3130 -7.3130 -6.0016 -6.0016 -5.0031 -5.0031 -4.0321 -4.0321 -2.7138 -2.7138 -1.4552 -1.4552 1.3584 1.3584 1.9300 1.9300 2.5185 2.5185 3.6211 3.6211 5.2937 5.2937 5.6414 5.6414 6.2407 6.2407 6.5268 6.5268 8.2540 8.2540 10.7975 10.7975 11.7740 11.7740 13.1006 13.1006 15.6042 15.6042 16.2077 16.2077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4177-0.4082 ( 1688 PWs) bands (ev): -6.7172 -6.7172 -6.4793 -6.4793 -4.9992 -4.9992 -4.5096 -4.5096 -2.3491 -2.3491 -2.0171 -2.0171 1.4972 1.4972 1.9337 1.9337 3.4570 3.4570 4.2185 4.2185 4.9514 4.9514 5.6250 5.6250 5.9321 5.9321 6.1483 6.1483 8.4886 8.4886 10.7126 10.7126 12.0523 12.0523 12.9513 12.9513 15.4751 15.4751 15.7769 15.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7846 0.7846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2747-0.0000 ( 1692 PWs) bands (ev): -8.5675 -8.5675 -5.3489 -5.3489 -4.3059 -4.3059 -3.1899 -3.1899 -1.9335 -1.9335 -1.3701 -1.3701 0.2507 0.2507 1.9707 1.9707 2.8519 2.8519 3.0189 3.0189 3.9826 3.9826 5.2631 5.2631 6.0380 6.0380 8.0429 8.0429 8.4014 8.4014 10.3328 10.3328 10.9481 10.9481 12.9736 12.9736 15.1368 15.1368 16.3241 16.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.2747 0.1361 ( 1693 PWs) bands (ev): -8.4126 -8.4126 -5.4900 -5.4900 -4.1654 -4.1654 -3.9574 -3.9574 -1.8007 -1.8007 -0.5601 -0.5601 -0.4871 -0.4871 2.2108 2.2108 2.8232 2.8232 3.6414 3.6414 4.1735 4.1735 5.3517 5.3517 6.0512 6.0512 7.7080 7.7080 7.9950 7.9950 10.7249 10.7249 10.7734 10.7734 12.7424 12.7424 15.0995 15.0995 16.5205 16.5205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5968 0.5968 0.0402 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2747 0.2721 ( 1689 PWs) bands (ev): -7.9570 -7.9570 -6.2271 -6.2271 -4.2128 -4.2128 -3.7744 -3.7744 -2.3056 -2.3056 -1.6727 -1.6727 1.3259 1.3259 2.1458 2.1458 3.1972 3.1972 3.9305 3.9305 5.0555 5.0555 5.5837 5.5837 6.0533 6.0533 6.1133 6.1133 8.1558 8.1558 10.3167 10.3167 11.4549 11.4549 12.3169 12.3169 15.1827 15.1827 16.5551 16.5551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.2747-0.4082 ( 1680 PWs) bands (ev): -7.3669 -7.3669 -7.0158 -7.0158 -4.0961 -4.0961 -3.4202 -3.4202 -2.6301 -2.6301 -2.2859 -2.2859 2.2213 2.2213 2.3444 2.3444 3.4459 3.4459 4.3870 4.3870 4.4892 4.4892 5.5140 5.5140 5.7699 5.7699 6.0119 6.0119 8.3730 8.3730 10.1277 10.1277 11.7157 11.7157 12.1174 12.1174 15.3319 15.3319 15.9346 15.9346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1317-0.0000 ( 1689 PWs) bands (ev): -8.9688 -8.9688 -5.6075 -5.6075 -4.0189 -4.0189 -2.6319 -2.6319 -2.1023 -2.1023 -1.0398 -1.0398 1.0823 1.0823 1.7531 1.7531 3.3355 3.3355 3.6343 3.6343 4.0369 4.0369 4.5692 4.5692 5.3312 5.3312 7.8702 7.8702 8.6022 8.6022 10.0081 10.0081 10.6901 10.6901 11.9161 11.9161 15.1237 15.1237 15.3296 15.3296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9500 0.9500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1317 0.1361 ( 1688 PWs) bands (ev): -8.8127 -8.8127 -5.7452 -5.7452 -4.5469 -4.5469 -2.8118 -2.8118 -1.4717 -1.4717 -0.8568 -0.8568 0.4797 0.4797 2.5302 2.5302 3.3298 3.3298 3.4329 3.4329 4.3762 4.3762 4.9051 4.9051 5.3164 5.3164 7.2353 7.2353 8.4278 8.4278 9.7930 9.7930 10.9271 10.9271 11.7167 11.7167 15.1890 15.1890 15.7132 15.7132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1317 0.2721 ( 1678 PWs) bands (ev): -8.3540 -8.3540 -6.5644 -6.5644 -4.5372 -4.5372 -3.1461 -3.1461 -1.7201 -1.7201 -0.4209 -0.4209 0.9659 0.9659 2.9982 2.9982 3.4739 3.4739 3.9573 3.9573 4.6120 4.6120 5.2189 5.2189 5.3487 5.3487 5.7753 5.7753 8.4344 8.4344 9.2883 9.2883 11.1545 11.1545 11.4104 11.4104 15.6020 15.6020 16.2069 16.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1317-0.4082 ( 1670 PWs) bands (ev): -7.7743 -7.7743 -7.3656 -7.3656 -4.1068 -4.1068 -3.7208 -3.7208 -1.2582 -1.2582 -1.1941 -1.1941 2.0706 2.0706 3.1280 3.1280 4.0147 4.0147 4.0208 4.0208 4.3253 4.3253 4.9660 4.9660 5.1694 5.1694 5.4591 5.4591 8.5695 8.5695 9.0224 9.0224 11.1672 11.1672 11.3027 11.3027 15.9677 15.9677 16.2615 16.2615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0168-0.0000 ( 1687 PWs) bands (ev): -8.2408 -8.2408 -7.1486 -7.1486 -3.5170 -3.5170 -2.5074 -2.5074 -1.5209 -1.5209 -1.0447 -1.0447 1.3920 1.3920 2.0131 2.0131 2.0802 2.0802 2.4578 2.4578 5.0870 5.0870 5.3671 5.3671 6.1957 6.1957 6.7185 6.7185 8.5263 8.5263 8.6239 8.6239 11.3470 11.3470 11.4151 11.4151 15.5185 15.5185 16.1246 16.1246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0168 0.1361 ( 1684 PWs) bands (ev): -8.0903 -8.0903 -7.0176 -7.0176 -4.3377 -4.3377 -3.3449 -3.3449 -0.6446 -0.6446 -0.2825 -0.2825 1.6259 1.6259 2.0265 2.0265 2.3386 2.3386 2.5765 2.5765 4.6755 4.6755 5.1341 5.1341 6.1110 6.1110 6.2654 6.2654 8.5804 8.5804 8.6812 8.6812 11.3506 11.3506 11.7075 11.7075 15.7140 15.7140 16.2641 16.2641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0168 0.2721 ( 1678 PWs) bands (ev): -7.6548 -7.6548 -6.7167 -6.7167 -5.3988 -5.3988 -4.5095 -4.5095 0.4110 0.4110 0.7506 0.7506 1.8080 1.8080 1.9918 1.9918 3.0005 3.0005 3.3920 3.3920 4.2235 4.2235 4.5477 4.5477 5.3774 5.3774 5.6239 5.6239 8.2900 8.2900 8.6135 8.6135 11.5778 11.5778 12.0141 12.0141 16.1788 16.1788 16.5559 16.5559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0168-0.4082 ( 1670 PWs) bands (ev): -7.1392 -7.1392 -6.8321 -6.8321 -5.5464 -5.5464 -5.2977 -5.2977 1.0270 1.0270 1.0814 1.0814 1.6210 1.6210 2.0194 2.0194 3.7561 3.7561 3.9551 3.9551 4.3389 4.3389 4.4990 4.4990 4.6872 4.6872 4.7658 4.7658 7.9951 7.9951 8.4571 8.4571 11.7320 11.7320 12.0952 12.0952 16.5332 16.5332 16.6895 16.6895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1598-0.0000 ( 1680 PWs) bands (ev): -7.9707 -7.9707 -7.2071 -7.2071 -3.5481 -3.5481 -2.5715 -2.5715 -1.6912 -1.6912 -0.7916 -0.7916 0.5455 0.5455 0.6560 0.6560 2.8474 2.8474 3.7593 3.7593 4.4857 4.4857 5.5782 5.5782 5.6597 5.6597 7.3581 7.3581 7.6847 7.6847 9.3127 9.3127 11.5016 11.5016 12.4256 12.4256 15.2025 15.2025 16.5564 16.5564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1598 0.1361 ( 1680 PWs) bands (ev): -7.8220 -7.8220 -7.0659 -7.0659 -4.2660 -4.2660 -3.4036 -3.4036 -1.2381 -1.2381 0.0215 0.0215 0.6050 0.6050 1.3575 1.3575 2.9708 2.9708 3.5990 3.5990 4.0174 4.0174 5.2698 5.2698 5.7333 5.7333 7.0541 7.0541 7.9029 7.9029 9.4989 9.4989 11.4659 11.4659 12.4571 12.4571 15.3398 15.3398 16.6847 16.6847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1598 0.2721 ( 1677 PWs) bands (ev): -7.3943 -7.3943 -6.6940 -6.6940 -5.3088 -5.3088 -4.6043 -4.6043 -0.6117 -0.6117 0.2758 0.2758 1.8015 1.8015 2.5359 2.5359 2.8260 2.8260 3.4503 3.4503 3.8665 3.8665 4.5790 4.5790 5.6444 5.6444 6.2471 6.2471 7.9593 7.9593 9.6460 9.6460 11.5388 11.5388 12.4297 12.4297 15.5940 15.5940 16.7324 16.7324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1598-0.4082 ( 1668 PWs) bands (ev): -6.9129 -6.9129 -6.5922 -6.5922 -5.5897 -5.5897 -5.4316 -5.4316 -0.3282 -0.3282 0.3320 0.3320 2.4150 2.4150 2.5139 2.5139 3.1101 3.1101 3.4890 3.4890 4.2124 4.2124 4.8647 4.8647 5.2114 5.2114 5.3152 5.3152 7.8435 7.8435 9.5870 9.5870 11.7115 11.7115 12.3398 12.3398 15.7647 15.7647 16.9845 16.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3028-0.0000 ( 1692 PWs) bands (ev): -7.3851 -7.3851 -7.1280 -7.1280 -3.6376 -3.6376 -2.9250 -2.9250 -2.2267 -2.2267 -0.7497 -0.7497 -0.3238 -0.3238 0.3663 0.3663 3.1919 3.1919 3.6456 3.6456 4.4446 4.4446 4.5228 4.5228 6.5686 6.5686 6.9736 6.9736 8.3657 8.3657 10.6906 10.6906 11.8749 11.8749 13.7444 13.7444 15.5873 15.5873 16.2398 16.2398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9485 0.9485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3028 0.1361 ( 1692 PWs) bands (ev): -7.2400 -7.2400 -6.9767 -6.9767 -4.1359 -4.1359 -3.4065 -3.4065 -2.4616 -2.4616 -0.8221 -0.8221 0.4733 0.4733 1.3204 1.3204 2.5465 2.5465 3.2300 3.2300 4.5631 4.5631 5.1392 5.1392 6.3613 6.3613 7.4661 7.4661 7.9067 7.9067 10.7471 10.7471 11.8432 11.8432 13.5364 13.5364 15.6215 15.6215 16.3939 16.3939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2240 0.2240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3028 0.2721 ( 1680 PWs) bands (ev): -6.8250 -6.8250 -6.5371 -6.5371 -5.0284 -5.0284 -4.6196 -4.6196 -2.0880 -2.0880 -1.0775 -1.0775 1.6772 1.6772 2.0619 2.0619 2.3176 2.3176 3.2373 3.2373 4.9564 4.9564 5.6262 5.6262 5.8005 5.8005 6.7417 6.7417 8.2585 8.2585 10.8745 10.8745 11.7439 11.7439 13.1198 13.1198 15.5771 15.5771 16.1951 16.1951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3028-0.4082 ( 1670 PWs) bands (ev): -6.3852 -6.3852 -6.0828 -6.0828 -5.5164 -5.5164 -5.5016 -5.5016 -1.8296 -1.8296 -1.1969 -1.1969 1.5090 1.5090 1.7339 1.7339 3.5649 3.5649 3.9668 3.9668 5.0092 5.0092 5.5437 5.5437 5.6893 5.6893 5.6923 5.6923 8.5413 8.5413 10.9399 10.9399 11.7469 11.7469 12.8783 12.8783 15.5503 15.5503 16.1022 16.1022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4458-0.0000 ( 1694 PWs) bands (ev): -7.1601 -7.1601 -6.5099 -6.5099 -4.0395 -4.0395 -3.6705 -3.6705 -2.4224 -2.4224 -0.8062 -0.8062 -0.4188 -0.4188 0.9321 0.9321 2.2071 2.2071 2.9228 2.9228 3.7708 3.7708 5.4921 5.4921 6.6697 6.6697 7.3519 7.3519 8.9192 8.9192 12.0325 12.0325 12.1379 12.1379 14.5668 14.5668 15.5851 15.5851 16.5495 16.5495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4458 0.1361 ( 1694 PWs) bands (ev): -7.0045 -7.0045 -6.3744 -6.3744 -4.1139 -4.1139 -3.6298 -3.6298 -3.4250 -3.4250 -1.1350 -1.1350 0.4160 0.4160 1.3695 1.3695 1.9359 1.9359 2.7496 2.7496 4.3848 4.3848 5.6091 5.6091 7.2209 7.2209 7.3107 7.3107 8.3047 8.3047 11.9595 11.9595 12.0916 12.0916 14.3236 14.3236 15.7271 15.7271 16.5122 16.5122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4458 0.2721 ( 1682 PWs) bands (ev): -6.5403 -6.5403 -5.9937 -5.9937 -4.7092 -4.7092 -4.5465 -4.5465 -3.3318 -3.3318 -1.9231 -1.9231 0.8170 0.8170 1.6658 1.6658 2.3044 2.3044 3.4725 3.4725 5.3343 5.3343 5.9379 5.9379 6.6543 6.6543 7.0190 7.0190 8.4395 8.4395 11.8350 11.8350 11.9165 11.9165 13.9081 13.9081 15.9280 15.9280 15.9386 15.9386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4458-0.4082 ( 1678 PWs) bands (ev): -5.8507 -5.8507 -5.6847 -5.6847 -5.6132 -5.6132 -4.9934 -4.9934 -3.0056 -3.0056 -2.3650 -2.3650 0.7665 0.7665 1.1719 1.1719 3.7105 3.7105 4.1199 4.1199 5.4273 5.4273 5.6715 5.6715 6.3507 6.3507 6.5020 6.5020 9.0264 9.0264 11.7464 11.7464 11.7913 11.7913 13.7134 13.7134 15.4849 15.4850 16.0297 16.0300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4121-0.0000 ( 1698 PWs) bands (ev): -7.4841 -7.4841 -5.6821 -5.6821 -4.8392 -4.8392 -3.2838 -3.2838 -2.6186 -2.6186 -0.9960 -0.9960 -0.2220 -0.2220 1.6022 1.6022 1.9126 1.9126 2.3917 2.3917 3.6763 3.6763 5.7958 5.7958 6.8386 6.8386 7.3932 7.3932 8.9994 8.9994 11.7124 11.7124 12.1666 12.1666 14.5235 14.5235 16.0286 16.0286 16.5965 16.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4121 0.1361 ( 1695 PWs) bands (ev): -7.3301 -7.3301 -5.5916 -5.5916 -4.6950 -4.6950 -3.6540 -3.6540 -3.3123 -3.3123 -1.0461 -1.0461 0.2219 0.2219 1.1593 1.1593 2.4889 2.4889 2.5877 2.5877 4.0568 4.0568 5.9040 5.9040 7.3050 7.3050 7.4150 7.4150 8.3249 8.3249 11.7771 11.7771 12.0310 12.0310 14.3751 14.3751 15.9640 15.9640 16.5021 16.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4121 0.2721 ( 1689 PWs) bands (ev): -6.8738 -6.8738 -5.4751 -5.4751 -4.7642 -4.7642 -4.2910 -4.2910 -3.5773 -3.5773 -2.1870 -2.1870 0.7045 0.7045 1.7838 1.7838 2.1903 2.1903 3.6875 3.6875 5.1921 5.1921 6.2026 6.2026 6.7141 6.7141 7.0395 7.0395 8.4327 8.4327 11.8097 11.8097 11.8822 11.8822 14.0796 14.0796 15.7975 15.7975 16.0513 16.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4121-0.4082 ( 1694 PWs) bands (ev): -6.2244 -6.2244 -6.0481 -6.0481 -4.9457 -4.9457 -3.9160 -3.9160 -3.7660 -3.7660 -2.8269 -2.8269 0.7707 0.7707 1.2696 1.2696 3.6377 3.6377 4.2138 4.2138 5.3049 5.3049 5.7297 5.7297 6.5443 6.5443 6.7112 6.7112 8.9520 8.9520 11.7216 11.7216 11.8935 11.8935 13.9314 13.9314 15.3652 15.3652 15.7041 15.7042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.2691-0.0000 ( 1692 PWs) bands (ev): -7.9137 -7.9137 -6.2554 -6.2554 -3.9050 -3.9050 -2.7404 -2.7404 -2.6983 -2.6983 -1.2326 -1.2326 -0.0076 -0.0076 1.1845 1.1845 2.6127 2.6127 3.3270 3.3270 3.9519 3.9519 5.1924 5.1924 6.6733 6.6733 7.4091 7.4091 8.6039 8.6039 10.6506 10.6506 11.5144 11.5144 13.5609 13.5609 15.8585 15.8585 16.9376 16.9377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2691 0.1361 ( 1694 PWs) bands (ev): -7.7611 -7.7611 -6.1462 -6.1462 -4.1550 -4.1550 -3.5283 -3.5283 -2.7424 -2.7424 -0.7092 -0.7092 -0.0032 -0.0032 1.7812 1.7812 2.2926 2.2926 3.3033 3.3033 4.4690 4.4690 5.3108 5.3108 6.5738 6.5738 7.7113 7.7113 7.9779 7.9779 10.7828 10.7828 11.5015 11.5015 13.3981 13.3981 15.7873 15.7873 16.8895 16.8895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2691 0.2721 ( 1688 PWs) bands (ev): -7.3130 -7.3130 -6.0016 -6.0016 -5.0031 -5.0031 -4.0321 -4.0321 -2.7137 -2.7137 -1.4552 -1.4552 1.3584 1.3584 1.9300 1.9300 2.5185 2.5185 3.6211 3.6211 5.2937 5.2937 5.6414 5.6414 6.2407 6.2407 6.5268 6.5268 8.2540 8.2540 10.7975 10.7975 11.7740 11.7740 13.1006 13.1006 15.6042 15.6042 16.2077 16.2077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2691-0.4082 ( 1688 PWs) bands (ev): -6.7171 -6.7171 -6.4793 -6.4793 -4.9992 -4.9992 -4.5096 -4.5096 -2.3491 -2.3491 -2.0171 -2.0171 1.4972 1.4972 1.9337 1.9337 3.4570 3.4570 4.2185 4.2185 4.9514 4.9514 5.6250 5.6250 5.9321 5.9321 6.1483 6.1483 8.4886 8.4886 10.7126 10.7126 12.0523 12.0523 12.9513 12.9513 15.4751 15.4751 15.7769 15.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7845 0.7845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1261-0.0000 ( 1682 PWs) bands (ev): -8.2061 -8.2061 -6.8386 -6.8386 -3.4729 -3.4729 -2.4698 -2.4698 -1.9569 -1.9569 -1.4280 -1.4280 0.8892 0.8892 0.9228 0.9228 3.4291 3.4291 3.5170 3.5170 4.2164 4.2164 4.7111 4.7111 5.9212 5.9212 7.7749 7.7749 8.1471 8.1471 9.6031 9.6031 11.0036 11.0036 12.1996 12.1996 15.7287 15.7287 16.3777 16.3777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1261 0.1361 ( 1689 PWs) bands (ev): -8.0544 -8.0544 -6.7173 -6.7173 -4.2705 -4.2705 -3.2387 -3.2387 -1.6334 -1.6334 -0.3542 -0.3542 0.5314 0.5314 1.8388 1.8388 3.1220 3.1220 3.5058 3.5058 4.0155 4.0155 5.2093 5.2093 5.7282 5.7282 7.2071 7.2071 8.1254 8.1254 9.6459 9.6459 11.2751 11.2751 12.1399 12.1399 15.7454 15.7454 16.5386 16.5386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1261 0.2721 ( 1687 PWs) bands (ev): -7.6126 -7.6126 -6.4867 -6.4867 -5.2879 -5.2879 -4.2761 -4.2761 -1.1651 -1.1651 0.0166 0.0166 1.4764 1.4764 2.5296 2.5296 3.1604 3.1604 3.5094 3.5094 4.3071 4.3071 5.1556 5.1556 5.5439 5.5439 5.9534 5.9534 8.1505 8.1505 9.4151 9.4151 11.7970 11.7970 12.0932 12.0932 15.7795 15.7795 16.4715 16.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1261-0.4082 ( 1674 PWs) bands (ev): -7.0610 -7.0610 -6.7790 -6.7790 -5.3326 -5.3326 -4.9979 -4.9979 -0.6554 -0.6554 -0.4646 -0.4646 2.3607 2.3607 2.5032 2.5032 3.5292 3.5292 3.9934 3.9934 4.5173 4.5173 4.9168 4.9168 4.9374 4.9374 5.4129 5.4129 8.1254 8.1254 9.2087 9.2087 12.0498 12.0498 12.0975 12.0975 15.8418 15.8418 16.5770 16.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.7302 ev ! total energy = -98.93134369 Ry Harris-Foulkes estimate = -98.93134369 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 16.72942479 Ry hartree contribution = 11.86692034 Ry xc contribution = -36.61177059 Ry ewald contribution = -90.91577063 Ry smearing contrib. (-TS) = -0.00014760 Ry convergence has been achieved in 9 iterations Writing output data file C.save init_run : 1.87s CPU 2.09s WALL ( 1 calls) electrons : 37.56s CPU 41.82s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.68s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 33.42s CPU 37.31s WALL ( 9 calls) sum_band : 4.05s CPU 4.14s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.04s CPU 0.05s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 1900 calls) cegterg : 32.66s CPU 33.44s WALL ( 900 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.51s WALL ( 900 calls) addusdens : 0.02s CPU 0.02s WALL ( 9 calls) Called by *egterg: h_psi : 17.43s CPU 18.26s WALL ( 3410 calls) s_psi : 0.96s CPU 0.97s WALL ( 3410 calls) g_psi : 0.03s CPU 0.04s WALL ( 2410 calls) cdiaghg : 12.85s CPU 12.77s WALL ( 3310 calls) cegterg:over : 0.91s CPU 0.95s WALL ( 2410 calls) cegterg:upda : 0.55s CPU 0.61s WALL ( 2410 calls) cegterg:last : 0.26s CPU 0.29s WALL ( 900 calls) cdiaghg:chol : 0.66s CPU 0.66s WALL ( 3310 calls) cdiaghg:inve : 0.27s CPU 0.32s WALL ( 3310 calls) cdiaghg:para : 0.74s CPU 0.77s WALL ( 6620 calls) Called by h_psi: h_psi:vloc : 14.80s CPU 15.56s WALL ( 3410 calls) h_psi:vnl : 2.60s CPU 2.67s WALL ( 3410 calls) add_vuspsi : 1.06s CPU 1.07s WALL ( 3410 calls) General routines calbec : 2.03s CPU 2.11s WALL ( 4310 calls) fft : 0.05s CPU 0.05s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 16.46s CPU 17.12s WALL ( 489244 calls) interpolate : 0.02s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 9.51s CPU 9.91s WALL ( 489614 calls) PWSCF : 41.96s CPU 53.78s WALL This run was terminated on: 17:12:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=