Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:55 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized 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 45 30 9 1121 626 113 Max 46 31 10 1124 635 118 Sum 1639 1105 355 40403 22723 4179 bravais-lattice index = 14 lattice parameter (alat) = 10.7261 a.u. unit-cell volume = 577.6516 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 258.0000 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)= 10.726075 celldm(2)= 1.000000 celldm(3)= 0.674067 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.719542 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.719542 0.694449 0.000000 ) a(3) = ( 0.000000 0.000000 0.674067 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.036133 -0.000000 ) b(2) = ( 0.000000 1.439990 -0.000000 ) b(3) = ( 0.000000 0.000000 1.483532 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3370334 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3370334 ) 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= 80 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2472554), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4945108), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.7417662), wk = 0.0046296 k( 5) = ( 0.0000000 0.2399984 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.2399984 0.2472554), wk = 0.0185185 k( 7) = ( 0.0000000 0.2399984 0.4945108), wk = 0.0185185 k( 8) = ( 0.0000000 0.2399984 -0.7417662), wk = 0.0092593 k( 9) = ( 0.0000000 0.4799967 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.4799967 0.2472554), wk = 0.0185185 k( 11) = ( 0.0000000 0.4799967 0.4945108), wk = 0.0185185 k( 12) = ( 0.0000000 0.4799967 -0.7417662), wk = 0.0092593 k( 13) = ( 0.0000000 -0.7199951 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.7199951 0.2472554), wk = 0.0092593 k( 15) = ( 0.0000000 -0.7199951 0.4945108), wk = 0.0092593 k( 16) = ( 0.0000000 -0.7199951 -0.7417662), wk = 0.0046296 k( 17) = ( 0.1666667 0.1726888 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.1726888 0.2472554), wk = 0.0185185 k( 19) = ( 0.1666667 0.1726888 0.4945108), wk = 0.0185185 k( 20) = ( 0.1666667 0.1726888 -0.7417662), wk = 0.0092593 k( 21) = ( 0.1666667 0.4126872 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.4126872 0.2472554), wk = 0.0185185 k( 23) = ( 0.1666667 0.4126872 0.4945108), wk = 0.0185185 k( 24) = ( 0.1666667 0.4126872 -0.7417662), wk = 0.0092593 k( 25) = ( 0.1666667 0.6526856 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.6526856 0.2472554), wk = 0.0185185 k( 27) = ( 0.1666667 0.6526856 0.4945108), wk = 0.0185185 k( 28) = ( 0.1666667 0.6526856 -0.7417662), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5473062 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5473062 0.2472554), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5473062 0.4945108), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5473062 -0.7417662), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3073079 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3073079 0.2472554), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3073079 0.4945108), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3073079 -0.7417662), wk = 0.0092593 k( 37) = ( 0.1666667 -0.0673095 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.0673095 0.2472554), wk = 0.0185185 k( 39) = ( 0.1666667 -0.0673095 0.4945108), wk = 0.0185185 k( 40) = ( 0.1666667 -0.0673095 -0.7417662), wk = 0.0092593 k( 41) = ( 0.3333333 0.3453777 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.3453777 0.2472554), wk = 0.0185185 k( 43) = ( 0.3333333 0.3453777 0.4945108), wk = 0.0185185 k( 44) = ( 0.3333333 0.3453777 -0.7417662), wk = 0.0092593 k( 45) = ( 0.3333333 0.5853761 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.5853761 0.2472554), wk = 0.0185185 k( 47) = ( 0.3333333 0.5853761 0.4945108), wk = 0.0185185 k( 48) = ( 0.3333333 0.5853761 -0.7417662), wk = 0.0092593 k( 49) = ( 0.3333333 0.8253744 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.8253744 0.2472554), wk = 0.0185185 k( 51) = ( 0.3333333 0.8253744 0.4945108), wk = 0.0185185 k( 52) = ( 0.3333333 0.8253744 -0.7417662), wk = 0.0092593 k( 53) = ( 0.3333333 -0.3746174 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.3746174 0.2472554), wk = 0.0185185 k( 55) = ( 0.3333333 -0.3746174 0.4945108), wk = 0.0185185 k( 56) = ( 0.3333333 -0.3746174 -0.7417662), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1346190 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1346190 0.2472554), wk = 0.0185185 k( 59) = ( 0.3333333 -0.1346190 0.4945108), wk = 0.0185185 k( 60) = ( 0.3333333 -0.1346190 -0.7417662), wk = 0.0092593 k( 61) = ( 0.3333333 0.1053793 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 0.1053793 0.2472554), wk = 0.0185185 k( 63) = ( 0.3333333 0.1053793 0.4945108), wk = 0.0185185 k( 64) = ( 0.3333333 0.1053793 -0.7417662), wk = 0.0092593 k( 65) = ( -0.5000000 -0.5180665 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.5180665 0.2472554), wk = 0.0092593 k( 67) = ( -0.5000000 -0.5180665 0.4945108), wk = 0.0092593 k( 68) = ( -0.5000000 -0.5180665 -0.7417662), wk = 0.0046296 k( 69) = ( -0.5000000 -0.2780682 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 -0.2780682 0.2472554), wk = 0.0185185 k( 71) = ( -0.5000000 -0.2780682 0.4945108), wk = 0.0185185 k( 72) = ( -0.5000000 -0.2780682 -0.7417662), wk = 0.0092593 k( 73) = ( -0.5000000 -0.0380698 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 -0.0380698 0.2472554), wk = 0.0185185 k( 75) = ( -0.5000000 -0.0380698 0.4945108), wk = 0.0185185 k( 76) = ( -0.5000000 -0.0380698 -0.7417662), wk = 0.0092593 k( 77) = ( -0.5000000 -1.2380616 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -1.2380616 0.2472554), wk = 0.0092593 k( 79) = ( -0.5000000 -1.2380616 0.4945108), wk = 0.0092593 k( 80) = ( -0.5000000 -1.2380616 -0.7417662), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 17) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0185185 k( 19) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0185185 k( 23) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 24) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 41) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0185185 k( 43) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0092593 k( 45) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0185185 k( 47) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 48) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 51) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0185185 k( 55) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 56) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 65) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 69) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0185185 k( 71) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 72) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 73) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0185185 k( 75) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 76) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 40403 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 22723 G-vectors FFT dimensions: ( 45, 45, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 168, 38) NL pseudopotentials 0.17 Mb ( 84, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1124) G-vector shells 0.00 Mb ( 585) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 168, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.16 Mb ( 136, 2, 38) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 29.99076, renormalised to 30.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 34.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 2.9 total cpu time spent up to now is 14.0 secs total energy = -190.01880774 Ry Harris-Foulkes estimate = -190.10323879 Ry estimated scf accuracy < 0.12144268 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 3.8 total cpu time spent up to now is 20.7 secs total energy = -190.03129936 Ry Harris-Foulkes estimate = -190.14213146 Ry estimated scf accuracy < 0.26283521 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 2.9 total cpu time spent up to now is 26.0 secs total energy = -190.07636535 Ry Harris-Foulkes estimate = -190.07734456 Ry estimated scf accuracy < 0.00210091 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-06, avg # of iterations = 6.0 total cpu time spent up to now is 34.5 secs total energy = -190.07744341 Ry Harris-Foulkes estimate = -190.07770338 Ry estimated scf accuracy < 0.00063097 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 2.5 total cpu time spent up to now is 39.4 secs total energy = -190.07753046 Ry Harris-Foulkes estimate = -190.07754557 Ry estimated scf accuracy < 0.00003918 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 3.3 total cpu time spent up to now is 44.7 secs total energy = -190.07754239 Ry Harris-Foulkes estimate = -190.07754308 Ry estimated scf accuracy < 0.00000196 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-09, avg # of iterations = 2.2 total cpu time spent up to now is 49.5 secs total energy = -190.07754271 Ry Harris-Foulkes estimate = -190.07754277 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-10, avg # of iterations = 3.3 total cpu time spent up to now is 55.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2855 PWs) bands (ev): -31.4140 -31.4140 -31.3506 -31.3506 -12.5029 -12.5029 -12.2953 -12.2953 -11.1566 -11.1566 -11.0091 -11.0091 -10.8896 -10.8896 -10.7915 -10.7915 -0.1480 -0.1480 5.2102 5.2102 8.0011 8.0011 8.1274 8.1274 8.1656 8.1656 9.2443 9.2443 11.0685 11.0685 11.9732 11.9732 12.8042 12.8042 13.4865 13.4866 13.5561 13.5562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.2473 ( 2861 PWs) bands (ev): -31.4072 -31.4072 -31.3523 -31.3523 -12.4973 -12.4973 -12.3186 -12.3186 -11.1366 -11.1366 -11.0268 -11.0268 -10.9052 -10.9052 -10.8367 -10.8367 0.1394 0.1394 5.1491 5.1491 6.8630 6.8630 8.0552 8.0552 8.4014 8.4014 10.4317 10.4317 10.7537 10.7537 10.8573 10.8573 12.4566 12.4566 13.1693 13.1693 13.4198 13.4199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7378 0.7378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4945 ( 2857 PWs) bands (ev): -31.3906 -31.3906 -31.3588 -31.3588 -12.4784 -12.4784 -12.3766 -12.3766 -11.0926 -11.0926 -11.0396 -11.0396 -10.9644 -10.9644 -10.9182 -10.9182 0.9697 0.9697 3.9031 3.9031 6.8461 6.8461 8.2528 8.2528 8.8629 8.8629 9.5662 9.5662 9.7448 9.7448 10.7383 10.7383 12.9354 12.9354 13.1620 13.1621 13.5527 13.5527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7418 ( 2836 PWs) bands (ev): -31.3721 -31.3721 -31.3721 -31.3721 -12.4382 -12.4382 -12.4382 -12.4382 -11.0493 -11.0493 -11.0493 -11.0493 -10.9836 -10.9836 -10.9836 -10.9836 2.2691 2.2691 2.2691 2.2691 7.8956 7.8956 7.8956 7.8956 8.7099 8.7099 8.7099 8.7099 10.0659 10.0659 10.0659 10.0659 13.7101 13.7101 13.7101 13.7101 14.1452 14.1452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2400-0.0000 ( 2863 PWs) bands (ev): -31.4095 -31.4095 -31.3536 -31.3536 -12.4959 -12.4959 -12.3168 -12.3168 -11.1474 -11.1474 -11.0142 -11.0142 -10.9095 -10.9095 -10.7990 -10.7990 0.0135 0.0135 5.3506 5.3506 6.9808 6.9808 8.0875 8.0875 9.0167 9.0167 9.3932 9.3932 11.0351 11.0351 11.6133 11.6133 12.2135 12.2135 12.5918 12.5918 13.4250 13.4250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2400 0.2473 ( 2855 PWs) bands (ev): -31.4033 -31.4033 -31.3548 -31.3548 -12.4918 -12.4918 -12.3375 -12.3375 -11.1325 -11.1325 -11.0268 -11.0268 -10.9313 -10.9313 -10.8359 -10.8359 0.2824 0.2824 5.2238 5.2238 6.8706 6.8706 7.2914 7.2914 9.0264 9.0264 9.8816 9.8816 10.8703 10.8703 11.2668 11.2668 12.2436 12.2436 12.7101 12.7101 14.1295 14.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5207 0.5207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2400 0.4945 ( 2848 PWs) bands (ev): -31.3880 -31.3880 -31.3600 -31.3600 -12.4773 -12.4773 -12.3892 -12.3892 -11.1051 -11.1051 -11.0266 -11.0266 -10.9952 -10.9952 -10.9053 -10.9053 1.0656 1.0656 3.9013 3.9013 6.9360 6.9360 7.8852 7.8852 8.8096 8.8096 9.3928 9.3928 9.9557 9.9557 10.8405 10.8405 13.2300 13.2301 13.4895 13.4895 13.7454 13.7454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9065 0.9065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2400-0.7418 ( 2842 PWs) bands (ev): -31.3715 -31.3715 -31.3715 -31.3715 -12.4447 -12.4447 -12.4424 -12.4424 -11.0787 -11.0787 -11.0574 -11.0574 -10.9852 -10.9852 -10.9601 -10.9601 2.3044 2.3044 2.3116 2.3116 7.8593 7.8593 7.8745 7.8745 8.6038 8.6038 8.6109 8.6109 10.1701 10.1701 10.1846 10.1846 13.5123 13.5123 13.5475 13.5475 14.3324 14.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4800-0.0000 ( 2845 PWs) bands (ev): -31.3984 -31.3984 -31.3620 -31.3620 -12.4765 -12.4765 -12.3664 -12.3664 -11.1288 -11.1288 -11.0350 -11.0350 -10.9306 -10.9306 -10.8189 -10.8189 0.3398 0.3398 5.5764 5.5764 6.5233 6.5233 7.8994 7.8994 8.8423 8.8423 9.4712 9.4712 10.8882 10.8882 11.6736 11.6736 11.9336 11.9336 12.5157 12.5157 12.9245 12.9245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2260 0.2260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4800 0.2473 ( 2848 PWs) bands (ev): -31.3935 -31.3935 -31.3619 -31.3619 -12.4761 -12.4761 -12.3810 -12.3810 -11.1288 -11.1288 -11.0312 -11.0312 -10.9613 -10.9613 -10.8455 -10.8455 0.5730 0.5730 5.3256 5.3256 6.5629 6.5629 7.2484 7.2484 8.9459 8.9459 9.3524 9.3524 10.8945 10.8945 11.3741 11.3741 12.4039 12.4039 12.9167 12.9167 13.7053 13.7053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1549 0.1549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4800 0.4945 ( 2841 PWs) bands (ev): -31.3818 -31.3818 -31.3635 -31.3635 -12.4723 -12.4723 -12.4177 -12.4177 -11.1268 -11.1268 -11.0373 -11.0373 -11.0019 -11.0019 -10.9002 -10.9002 1.2656 1.2656 3.8982 3.8982 7.0023 7.0023 7.5871 7.5871 8.4871 8.4871 9.1450 9.1450 10.2754 10.2754 10.9689 10.9689 13.4143 13.4143 13.5477 13.5477 14.2072 14.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4800-0.7418 ( 2838 PWs) bands (ev): -31.3701 -31.3701 -31.3701 -31.3701 -12.4555 -12.4555 -12.4531 -12.4531 -11.1055 -11.1055 -11.0929 -11.0929 -10.9652 -10.9652 -10.9487 -10.9487 2.3931 2.3931 2.4000 2.4000 7.7098 7.7098 7.7294 7.7294 8.3917 8.3917 8.4030 8.4030 10.5062 10.5062 10.5238 10.5238 13.5471 13.5471 13.5683 13.5683 14.6593 14.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7200 0.0000 ( 2832 PWs) bands (ev): -31.3899 -31.3899 -31.3691 -31.3691 -12.4576 -12.4576 -12.4011 -12.4011 -11.1158 -11.1158 -11.0580 -11.0580 -10.9253 -10.9253 -10.8342 -10.8342 0.5028 0.5028 5.6308 5.6308 6.6052 6.6052 7.7937 7.7937 8.3201 8.3201 9.5489 9.5489 11.0600 11.0600 11.4378 11.4378 11.5870 11.5870 13.1140 13.1140 13.5818 13.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7200 0.2473 ( 2836 PWs) bands (ev): -31.3860 -31.3860 -31.3679 -31.3679 -12.4603 -12.4603 -12.4112 -12.4112 -11.1281 -11.1281 -11.0435 -11.0435 -10.9586 -10.9586 -10.8555 -10.8555 0.7198 0.7198 5.3392 5.3392 6.4671 6.4671 7.4269 7.4269 8.5687 8.5687 9.2459 9.2459 10.8515 10.8515 11.1678 11.1678 12.7557 12.7557 13.1846 13.1846 13.6848 13.6848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8116 0.8116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7200 0.4945 ( 2846 PWs) bands (ev): -31.3772 -31.3772 -31.3667 -31.3667 -12.4652 -12.4652 -12.4367 -12.4367 -11.1370 -11.1370 -11.0545 -11.0545 -10.9889 -10.9889 -10.9025 -10.9025 1.3706 1.3706 3.8943 3.8943 6.9471 6.9471 7.6176 7.6176 8.2795 8.2795 9.0541 9.0541 10.3387 10.3387 10.9747 10.9747 13.6480 13.6480 13.9580 13.9580 14.1796 14.1797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7200-0.7418 ( 2844 PWs) bands (ev): -31.3694 -31.3694 -31.3694 -31.3694 -12.4597 -12.4597 -12.4597 -12.4597 -11.1124 -11.1124 -11.1124 -11.1124 -10.9515 -10.9515 -10.9515 -10.9515 2.4470 2.4470 2.4470 2.4470 7.5948 7.5948 7.5948 7.5948 8.3121 8.3121 8.3121 8.3121 10.7121 10.7121 10.7121 10.7121 14.0526 14.0526 14.0526 14.0526 14.5749 14.5750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1727-0.0000 ( 2863 PWs) bands (ev): -31.4095 -31.4095 -31.3536 -31.3536 -12.4959 -12.4959 -12.3168 -12.3168 -11.1474 -11.1474 -11.0142 -11.0142 -10.9095 -10.9095 -10.7990 -10.7990 0.0135 0.0135 5.3506 5.3506 6.9808 6.9808 8.0875 8.0875 9.0167 9.0167 9.3932 9.3932 11.0351 11.0351 11.6133 11.6133 12.2135 12.2135 12.5918 12.5918 13.4250 13.4250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1727 0.2473 ( 2855 PWs) bands (ev): -31.4033 -31.4033 -31.3548 -31.3548 -12.4918 -12.4918 -12.3375 -12.3375 -11.1325 -11.1325 -11.0268 -11.0268 -10.9313 -10.9313 -10.8359 -10.8359 0.2824 0.2824 5.2238 5.2238 6.8706 6.8706 7.2914 7.2914 9.0264 9.0264 9.8816 9.8816 10.8703 10.8703 11.2668 11.2668 12.2436 12.2436 12.7101 12.7101 14.1295 14.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5207 0.5207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1727 0.4945 ( 2848 PWs) bands (ev): -31.3880 -31.3880 -31.3600 -31.3600 -12.4773 -12.4773 -12.3892 -12.3892 -11.1051 -11.1051 -11.0266 -11.0266 -10.9952 -10.9952 -10.9053 -10.9053 1.0656 1.0656 3.9013 3.9013 6.9360 6.9360 7.8852 7.8852 8.8096 8.8096 9.3928 9.3928 9.9557 9.9557 10.8405 10.8405 13.2300 13.2300 13.4895 13.4895 13.7454 13.7454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9065 0.9065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1727-0.7418 ( 2842 PWs) bands (ev): -31.3715 -31.3715 -31.3715 -31.3715 -12.4447 -12.4447 -12.4424 -12.4424 -11.0787 -11.0787 -11.0574 -11.0574 -10.9852 -10.9852 -10.9601 -10.9601 2.3044 2.3044 2.3116 2.3116 7.8593 7.8593 7.8745 7.8745 8.6038 8.6038 8.6109 8.6109 10.1701 10.1701 10.1846 10.1846 13.5123 13.5123 13.5475 13.5475 14.3324 14.3328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4127-0.0000 ( 2847 PWs) bands (ev): -31.4012 -31.4012 -31.3591 -31.3591 -12.4846 -12.4846 -12.3573 -12.3573 -11.1360 -11.1360 -11.0344 -11.0344 -10.9341 -10.9341 -10.8074 -10.8074 0.3091 0.3091 5.9015 5.9015 6.0941 6.0941 7.9319 7.9319 9.0075 9.0075 9.4471 9.4471 10.7430 10.7430 11.8297 11.8297 12.0362 12.0362 12.6546 12.6546 12.8177 12.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.4127 0.2473 ( 2859 PWs) bands (ev): -31.3959 -31.3959 -31.3594 -31.3594 -12.4827 -12.4827 -12.3729 -12.3729 -11.1301 -11.1301 -11.0356 -11.0356 -10.9609 -10.9609 -10.8400 -10.8400 0.5422 0.5422 5.4160 5.4160 6.4175 6.4175 7.2370 7.2370 9.1839 9.1839 9.2574 9.2574 10.9632 10.9632 11.3633 11.3633 12.2410 12.2410 13.0898 13.0898 13.6268 13.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4127 0.4945 ( 2835 PWs) bands (ev): -31.3832 -31.3832 -31.3621 -31.3621 -12.4750 -12.4750 -12.4121 -12.4121 -11.1192 -11.1192 -11.0260 -11.0260 -11.0166 -11.0166 -10.9065 -10.9065 1.2344 1.2344 3.8780 3.8780 7.2554 7.2554 7.3173 7.3173 8.6579 8.6579 9.1193 9.1193 10.3609 10.3609 10.9004 10.9004 13.1814 13.1814 13.8632 13.8632 14.0235 14.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1061 0.1061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4127-0.7418 ( 2818 PWs) bands (ev): -31.3701 -31.3701 -31.3701 -31.3701 -12.4548 -12.4548 -12.4503 -12.4503 -11.1015 -11.1015 -11.0718 -11.0718 -10.9832 -10.9832 -10.9590 -10.9590 2.3655 2.3655 2.3677 2.3677 7.8262 7.8262 7.8522 7.8522 8.3752 8.3752 8.3752 8.3752 10.4784 10.4784 10.5071 10.5071 13.3279 13.3279 13.3440 13.3440 14.7966 14.7971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.6527-0.0000 ( 2834 PWs) bands (ev): -31.3899 -31.3899 -31.3691 -31.3691 -12.4583 -12.4583 -12.4004 -12.4004 -11.1140 -11.1140 -11.0594 -11.0594 -10.9270 -10.9270 -10.8329 -10.8329 0.5019 0.5019 5.8124 5.8124 6.2865 6.2865 7.7916 7.7916 8.5465 8.5465 9.4940 9.4940 11.1543 11.1543 11.5753 11.5753 11.6162 11.6162 12.6149 12.6149 13.0839 13.0839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.6527 0.2473 ( 2835 PWs) bands (ev): -31.3860 -31.3860 -31.3679 -31.3679 -12.4607 -12.4607 -12.4109 -12.4109 -11.1267 -11.1267 -11.0470 -11.0470 -10.9557 -10.9557 -10.8563 -10.8563 0.7190 0.7190 5.4207 5.4207 6.3262 6.3262 7.3464 7.3464 8.8220 8.8220 9.2217 9.2217 10.8750 10.8750 11.1712 11.1712 12.6335 12.6335 12.9858 12.9858 13.6325 13.6325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4344 0.4344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6527 0.4945 ( 2838 PWs) bands (ev): -31.3772 -31.3772 -31.3667 -31.3667 -12.4652 -12.4652 -12.4367 -12.4367 -11.1406 -11.1406 -11.0436 -11.0436 -10.9975 -10.9975 -10.9012 -10.9012 1.3700 1.3700 3.9018 3.9018 6.9886 6.9886 7.3823 7.3823 8.5068 8.5068 9.0555 9.0555 10.5089 10.5089 10.8511 10.8511 13.4361 13.4361 13.7041 13.7041 14.1350 14.1352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8170 0.8170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6527-0.7418 ( 2832 PWs) bands (ev): -31.3694 -31.3694 -31.3694 -31.3694 -12.4618 -12.4618 -12.4576 -12.4576 -11.1408 -11.1408 -11.0676 -11.0676 -10.9947 -10.9947 -10.9246 -10.9246 2.4427 2.4427 2.4526 2.4526 7.5339 7.5339 7.5425 7.5425 8.3720 8.3720 8.3948 8.3948 10.7463 10.7463 10.7617 10.7617 14.0139 14.0139 14.0279 14.0279 14.2038 14.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5473 0.0000 ( 2845 PWs) bands (ev): -31.3907 -31.3907 -31.3697 -31.3697 -12.4550 -12.4550 -12.3899 -12.3899 -11.1108 -11.1108 -11.0392 -11.0392 -10.9216 -10.9216 -10.8448 -10.8448 0.4008 0.4008 5.4342 5.4342 6.6915 6.6915 7.8345 7.8345 8.8798 8.8798 9.5709 9.5709 10.9815 10.9815 11.2925 11.2925 11.7964 11.7964 12.9393 12.9393 13.0945 13.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5473 0.2473 ( 2842 PWs) bands (ev): -31.3868 -31.3868 -31.3686 -31.3686 -12.4581 -12.4581 -12.4022 -12.4022 -11.1235 -11.1235 -11.0323 -11.0323 -10.9513 -10.9513 -10.8604 -10.8604 0.6348 0.6348 5.2583 5.2583 6.7178 6.7178 7.1049 7.1049 8.9297 8.9297 9.4552 9.4552 10.7897 10.7897 11.2703 11.2703 12.5255 12.5255 12.8884 12.8884 13.4174 13.4174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5473 0.4945 ( 2848 PWs) bands (ev): -31.3779 -31.3779 -31.3673 -31.3673 -12.4637 -12.4637 -12.4320 -12.4320 -11.1425 -11.1425 -11.0447 -11.0447 -10.9849 -10.9849 -10.8900 -10.8900 1.3290 1.3290 3.9489 3.9489 6.8343 6.8343 7.4724 7.4724 8.5091 8.5091 9.1976 9.1976 10.3725 10.3725 11.0198 11.0198 12.7141 12.7141 13.7848 13.7848 14.3401 14.3411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5473-0.7418 ( 2850 PWs) bands (ev): -31.3701 -31.3701 -31.3701 -31.3701 -12.4587 -12.4587 -12.4570 -12.4570 -11.1468 -11.1468 -11.0730 -11.0730 -10.9802 -10.9802 -10.9057 -10.9057 2.4513 2.4513 2.4683 2.4683 7.4140 7.4140 7.4144 7.4144 8.5321 8.5321 8.5566 8.5566 10.6684 10.6684 10.6688 10.6688 13.2677 13.2677 13.2761 13.2761 15.0969 15.0970 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 k = 0.1667-0.3073 0.0000 ( 2858 PWs) bands (ev): -31.4027 -31.4027 -31.3605 -31.3605 -12.4750 -12.4750 -12.3402 -12.3402 -11.1207 -11.1207 -11.0115 -11.0115 -10.9146 -10.9146 -10.8294 -10.8294 0.1221 0.1221 5.0435 5.0435 7.3698 7.3698 8.0150 8.0150 8.9555 8.9555 9.5282 9.5282 10.7743 10.7743 11.7762 11.7762 12.3675 12.3675 12.8200 12.8200 12.8782 12.8782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3073 0.2473 ( 2853 PWs) bands (ev): -31.3974 -31.3974 -31.3608 -31.3608 -12.4751 -12.4751 -12.3589 -12.3589 -11.1204 -11.1204 -11.0167 -11.0167 -10.9431 -10.9431 -10.8481 -10.8481 0.3844 0.3844 5.0921 5.0921 6.6471 6.6471 7.6182 7.6182 9.0329 9.0329 9.8875 9.8875 10.7860 10.7860 11.6812 11.6812 11.8477 11.8477 12.6891 12.6891 13.7900 13.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3073 0.4945 ( 2843 PWs) bands (ev): -31.3846 -31.3846 -31.3634 -31.3634 -12.4710 -12.4710 -12.4046 -12.4046 -11.1255 -11.1255 -11.0369 -11.0369 -10.9786 -10.9786 -10.8842 -10.8842 1.1523 1.1523 3.9654 3.9654 6.5641 6.5641 8.0523 8.0523 8.7007 8.7007 9.4920 9.4920 10.0954 10.0954 11.1115 11.1115 12.5662 12.5662 13.3137 13.3137 13.6087 13.6088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3073-0.7418 ( 2848 PWs) bands (ev): -31.3714 -31.3714 -31.3714 -31.3714 -12.4495 -12.4495 -12.4492 -12.4492 -11.1212 -11.1212 -11.0775 -11.0775 -10.9586 -10.9586 -10.9126 -10.9126 2.3744 2.3744 2.3864 2.3864 7.5553 7.5553 7.5582 7.5582 8.7466 8.7466 8.7581 8.7581 10.4333 10.4333 10.4388 10.4388 12.9923 12.9923 13.0008 13.0008 14.1499 14.1501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0673-0.0000 ( 2885 PWs) bands (ev): -31.4103 -31.4103 -31.3543 -31.3543 -12.4909 -12.4909 -12.3088 -12.3088 -11.1393 -11.1393 -11.0068 -11.0068 -10.8948 -10.8948 -10.8105 -10.8105 -0.0730 -0.0730 5.0205 5.0205 8.0450 8.0450 8.1258 8.1258 8.3473 8.3473 9.4237 9.4237 10.6844 10.6844 12.0887 12.0887 12.9124 12.9124 13.0509 13.0509 13.4325 13.4325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0673 0.2473 ( 2860 PWs) bands (ev): -31.4040 -31.4040 -31.3555 -31.3555 -12.4879 -12.4879 -12.3311 -12.3311 -11.1274 -11.1274 -11.0194 -11.0194 -10.9191 -10.9191 -10.8407 -10.8407 0.2082 0.2082 5.0724 5.0724 6.6773 6.6773 8.1165 8.1165 8.7059 8.7059 10.2075 10.2075 10.9445 10.9445 11.0058 11.0058 12.2211 12.2211 12.8721 12.8721 13.2344 13.2344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0046 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0673 0.4945 ( 2851 PWs) bands (ev): -31.3887 -31.3887 -31.3607 -31.3607 -12.4754 -12.4754 -12.3859 -12.3859 -11.1101 -11.1101 -11.0274 -11.0274 -10.9792 -10.9792 -10.8931 -10.8931 1.0242 1.0242 3.9414 3.9414 6.5997 6.5997 8.3440 8.3440 8.8776 8.8776 9.6624 9.6624 9.8379 9.8379 10.8793 10.8793 12.7259 12.7259 12.8510 12.8510 13.3256 13.3256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3592 0.3592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0673-0.7418 ( 2848 PWs) bands (ev): -31.3721 -31.3721 -31.3721 -31.3721 -12.4422 -12.4422 -12.4422 -12.4422 -11.0798 -11.0798 -11.0798 -11.0798 -10.9491 -10.9491 -10.9491 -10.9491 2.3101 2.3101 2.3101 2.3101 7.7231 7.7231 7.7231 7.7231 8.8130 8.8130 8.8130 8.8130 10.2155 10.2155 10.2155 10.2155 13.4147 13.4147 13.4147 13.4147 13.6994 13.6994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3454-0.0000 ( 2845 PWs) bands (ev): -31.3984 -31.3984 -31.3620 -31.3620 -12.4765 -12.4765 -12.3664 -12.3664 -11.1288 -11.1288 -11.0350 -11.0350 -10.9306 -10.9306 -10.8189 -10.8189 0.3398 0.3398 5.5764 5.5764 6.5233 6.5233 7.8994 7.8994 8.8423 8.8423 9.4712 9.4712 10.8882 10.8882 11.6736 11.6736 11.9336 11.9336 12.5157 12.5157 12.9245 12.9245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2260 0.2260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3454 0.2473 ( 2848 PWs) bands (ev): -31.3935 -31.3935 -31.3619 -31.3619 -12.4761 -12.4761 -12.3810 -12.3810 -11.1288 -11.1288 -11.0312 -11.0312 -10.9613 -10.9613 -10.8455 -10.8455 0.5730 0.5730 5.3256 5.3256 6.5629 6.5629 7.2484 7.2484 8.9459 8.9459 9.3524 9.3524 10.8945 10.8945 11.3741 11.3741 12.4039 12.4039 12.9167 12.9167 13.7053 13.7053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1549 0.1549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3454 0.4945 ( 2841 PWs) bands (ev): -31.3818 -31.3818 -31.3635 -31.3635 -12.4723 -12.4723 -12.4177 -12.4177 -11.1268 -11.1268 -11.0373 -11.0373 -11.0019 -11.0019 -10.9002 -10.9002 1.2656 1.2656 3.8982 3.8982 7.0023 7.0023 7.5871 7.5871 8.4871 8.4871 9.1450 9.1450 10.2754 10.2754 10.9689 10.9689 13.4143 13.4143 13.5477 13.5477 14.2072 14.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.3454-0.7418 ( 2838 PWs) bands (ev): -31.3701 -31.3701 -31.3701 -31.3701 -12.4555 -12.4555 -12.4531 -12.4531 -11.1055 -11.1055 -11.0929 -11.0929 -10.9652 -10.9652 -10.9487 -10.9487 2.3931 2.3931 2.4000 2.4000 7.7098 7.7098 7.7294 7.7294 8.3917 8.3917 8.4030 8.4030 10.5062 10.5062 10.5238 10.5238 13.5471 13.5471 13.5683 13.5683 14.6592 14.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5854-0.0000 ( 2834 PWs) bands (ev): -31.3899 -31.3899 -31.3691 -31.3691 -12.4583 -12.4583 -12.4004 -12.4004 -11.1140 -11.1140 -11.0594 -11.0594 -10.9270 -10.9270 -10.8329 -10.8329 0.5019 0.5019 5.8124 5.8124 6.2865 6.2865 7.7916 7.7916 8.5465 8.5465 9.4940 9.4940 11.1543 11.1543 11.5753 11.5753 11.6162 11.6162 12.6149 12.6149 13.0839 13.0839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5854 0.2473 ( 2835 PWs) bands (ev): -31.3860 -31.3860 -31.3679 -31.3679 -12.4607 -12.4607 -12.4109 -12.4109 -11.1267 -11.1267 -11.0470 -11.0470 -10.9557 -10.9557 -10.8563 -10.8563 0.7190 0.7190 5.4207 5.4207 6.3262 6.3262 7.3464 7.3464 8.8220 8.8220 9.2217 9.2217 10.8750 10.8750 11.1712 11.1712 12.6335 12.6335 12.9858 12.9858 13.6325 13.6325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4344 0.4344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5854 0.4945 ( 2838 PWs) bands (ev): -31.3772 -31.3772 -31.3667 -31.3667 -12.4652 -12.4652 -12.4367 -12.4367 -11.1406 -11.1406 -11.0436 -11.0436 -10.9975 -10.9975 -10.9012 -10.9012 1.3700 1.3700 3.9018 3.9018 6.9886 6.9886 7.3823 7.3823 8.5068 8.5068 9.0555 9.0555 10.5089 10.5089 10.8511 10.8511 13.4361 13.4361 13.7041 13.7041 14.1352 14.1354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8170 0.8170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5854-0.7418 ( 2832 PWs) bands (ev): -31.3694 -31.3694 -31.3694 -31.3694 -12.4618 -12.4618 -12.4576 -12.4576 -11.1408 -11.1408 -11.0676 -11.0676 -10.9947 -10.9947 -10.9246 -10.9246 2.4427 2.4427 2.4526 2.4526 7.5339 7.5339 7.5425 7.5425 8.3720 8.3720 8.3948 8.3948 10.7463 10.7463 10.7617 10.7617 14.0138 14.0138 14.0279 14.0279 14.2038 14.2040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8254-0.0000 ( 2852 PWs) bands (ev): -31.3803 -31.3803 -31.3801 -31.3801 -12.4334 -12.4334 -12.4124 -12.4124 -11.0985 -11.0985 -11.0440 -11.0440 -10.9149 -10.9149 -10.8604 -10.8604 0.4311 0.4311 5.4495 5.4495 6.5781 6.5781 7.8022 7.8022 9.3199 9.3199 9.4157 9.4157 10.8111 10.8111 11.2823 11.2823 11.9959 11.9959 12.4547 12.4547 13.1047 13.1056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9882 0.9882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8254 0.2473 ( 2849 PWs) bands (ev): -31.3778 -31.3778 -31.3776 -31.3776 -12.4383 -12.4383 -12.4236 -12.4236 -11.1193 -11.1193 -11.0374 -11.0374 -10.9391 -10.9391 -10.8719 -10.8719 0.6657 0.6657 5.2695 5.2695 6.7957 6.7957 6.8894 6.8894 9.1636 9.1636 9.4723 9.4723 10.6260 10.6260 11.4456 11.4456 12.0668 12.0668 12.9141 12.9141 13.4317 13.4317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8254 0.4945 ( 2833 PWs) bands (ev): -31.3727 -31.3727 -31.3725 -31.3725 -12.4511 -12.4511 -12.4475 -12.4475 -11.1502 -11.1502 -11.0466 -11.0466 -10.9772 -10.9772 -10.8860 -10.8860 1.3614 1.3614 3.9802 3.9802 6.7970 6.7970 7.2577 7.2577 8.6497 8.6497 9.2275 9.2275 10.6901 10.6901 10.8573 10.8573 12.3039 12.3039 13.8664 13.8664 14.2203 14.2203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7383 0.7383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8254-0.7418 ( 2846 PWs) bands (ev): -31.3701 -31.3701 -31.3701 -31.3701 -12.4615 -12.4615 -12.4577 -12.4577 -11.1627 -11.1627 -11.0603 -11.0603 -10.9905 -10.9905 -10.8889 -10.8889 2.4822 2.4822 2.5045 2.5045 7.2525 7.2525 7.2613 7.2613 8.6228 8.6228 8.6536 8.6536 10.8137 10.8137 10.8222 10.8222 12.9091 12.9091 12.9123 12.9123 15.0933 15.0955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9858 0.9858 0.9739 0.9739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3746 0.0000 ( 2849 PWs) bands (ev): -31.3922 -31.3922 -31.3710 -31.3710 -12.4422 -12.4422 -12.3754 -12.3754 -11.0849 -11.0849 -11.0109 -11.0109 -10.9236 -10.9236 -10.8627 -10.8627 0.2363 0.2363 4.8172 4.8172 7.5477 7.5477 7.9459 7.9459 9.0978 9.0978 9.8097 9.8097 10.3344 10.3344 11.7566 11.7566 12.6086 12.6086 12.7078 12.7078 12.9158 12.9159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3746 0.2473 ( 2854 PWs) bands (ev): -31.3882 -31.3882 -31.3699 -31.3699 -12.4479 -12.4479 -12.3907 -12.3907 -11.1037 -11.1037 -11.0199 -11.0199 -10.9382 -10.9382 -10.8682 -10.8682 0.4917 0.4917 4.9639 4.9639 6.5506 6.5506 7.7162 7.7162 9.1189 9.1189 10.0675 10.0675 10.5095 10.5095 11.7657 11.7657 12.1978 12.1978 12.5815 12.5815 13.0976 13.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3746 0.4945 ( 2846 PWs) bands (ev): -31.3793 -31.3793 -31.3687 -31.3687 -12.4586 -12.4586 -12.4262 -12.4262 -11.1370 -11.1370 -11.0618 -11.0618 -10.9436 -10.9436 -10.8758 -10.8758 1.2439 1.2439 4.0369 4.0369 6.2653 6.2653 7.9713 7.9713 8.7466 8.7466 9.6202 9.6202 10.4567 10.4567 11.4460 11.4460 11.8257 11.8257 12.8770 12.8770 13.3355 13.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3746-0.7418 ( 2856 PWs) bands (ev): -31.3714 -31.3714 -31.3714 -31.3714 -12.4559 -12.4559 -12.4542 -12.4542 -11.1495 -11.1495 -11.0909 -11.0909 -10.9388 -10.9388 -10.8794 -10.8794 2.4494 2.4494 2.4668 2.4668 7.2494 7.2494 7.2565 7.2565 8.9202 8.9202 8.9375 8.9375 10.9878 10.9878 10.9898 10.9898 11.9917 11.9917 11.9942 11.9942 13.8686 13.8719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1346 0.0000 ( 2865 PWs) bands (ev): -31.4006 -31.4006 -31.3640 -31.3640 -12.4593 -12.4593 -12.3434 -12.3434 -11.0950 -11.0950 -11.0014 -11.0014 -10.9153 -10.9153 -10.8486 -10.8486 0.0860 0.0860 4.6856 4.6856 8.0533 8.0533 8.1396 8.1396 8.8172 8.8172 9.5436 9.5436 10.2600 10.2600 12.3793 12.3793 12.7465 12.7465 12.9686 12.9686 13.2535 13.2535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1346 0.2473 ( 2845 PWs) bands (ev): -31.3956 -31.3956 -31.3639 -31.3639 -12.4625 -12.4625 -12.3625 -12.3625 -11.1043 -11.1043 -11.0113 -11.0113 -10.9380 -10.9380 -10.8558 -10.8558 0.3541 0.3541 4.8856 4.8856 6.4865 6.4865 8.2526 8.2526 9.0608 9.0608 9.9410 9.9410 11.1337 11.1337 11.3931 11.3931 12.0286 12.0286 12.3023 12.3023 13.6163 13.6163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1346 0.4945 ( 2842 PWs) bands (ev): -31.3838 -31.3838 -31.3655 -31.3655 -12.4655 -12.4655 -12.4083 -12.4083 -11.1240 -11.1240 -11.0596 -11.0596 -10.9414 -10.9414 -10.8750 -10.8750 1.1394 1.1394 4.0240 4.0240 6.1836 6.1836 8.5575 8.5575 8.7028 8.7028 9.8778 9.8778 10.1540 10.1540 11.2179 11.2179 12.0446 12.0446 12.8268 12.8268 13.2573 13.2574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1346-0.7418 ( 2842 PWs) bands (ev): -31.3721 -31.3721 -31.3721 -31.3721 -12.4502 -12.4502 -12.4502 -12.4502 -11.1135 -11.1135 -11.1135 -11.1135 -10.9073 -10.9073 -10.9073 -10.9073 2.3970 2.3970 2.3970 2.3970 7.3885 7.3885 7.3885 7.3885 9.0582 9.0582 9.0582 9.0582 10.6576 10.6576 10.6576 10.6576 12.4852 12.4852 12.4852 12.4852 13.0678 13.0678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1054-0.0000 ( 2858 PWs) bands (ev): -31.4027 -31.4027 -31.3605 -31.3605 -12.4750 -12.4750 -12.3402 -12.3402 -11.1207 -11.1207 -11.0115 -11.0115 -10.9146 -10.9146 -10.8294 -10.8294 0.1221 0.1221 5.0435 5.0435 7.3698 7.3698 8.0150 8.0150 8.9555 8.9555 9.5282 9.5282 10.7743 10.7743 11.7762 11.7762 12.3675 12.3675 12.8200 12.8200 12.8782 12.8782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1054 0.2473 ( 2853 PWs) bands (ev): -31.3974 -31.3974 -31.3608 -31.3608 -12.4751 -12.4751 -12.3589 -12.3589 -11.1204 -11.1204 -11.0167 -11.0167 -10.9431 -10.9431 -10.8481 -10.8481 0.3844 0.3844 5.0921 5.0921 6.6471 6.6471 7.6182 7.6182 9.0329 9.0329 9.8875 9.8875 10.7860 10.7860 11.6812 11.6812 11.8477 11.8477 12.6891 12.6891 13.7899 13.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1054 0.4945 ( 2843 PWs) bands (ev): -31.3846 -31.3846 -31.3634 -31.3634 -12.4710 -12.4710 -12.4046 -12.4046 -11.1255 -11.1255 -11.0369 -11.0369 -10.9786 -10.9786 -10.8842 -10.8842 1.1523 1.1523 3.9654 3.9654 6.5641 6.5641 8.0523 8.0523 8.7007 8.7007 9.4920 9.4920 10.0954 10.0954 11.1115 11.1115 12.5662 12.5662 13.3137 13.3137 13.6087 13.6088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1054-0.7418 ( 2848 PWs) bands (ev): -31.3714 -31.3714 -31.3714 -31.3714 -12.4495 -12.4495 -12.4492 -12.4492 -11.1212 -11.1212 -11.0775 -11.0775 -10.9586 -10.9586 -10.9126 -10.9126 2.3744 2.3744 2.3864 2.3864 7.5553 7.5553 7.5582 7.5582 8.7466 8.7466 8.7581 8.7581 10.4333 10.4333 10.4388 10.4388 12.9923 12.9923 13.0008 13.0008 14.1498 14.1501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5181 0.0000 ( 2832 PWs) bands (ev): -31.3899 -31.3899 -31.3691 -31.3691 -12.4576 -12.4576 -12.4011 -12.4011 -11.1158 -11.1158 -11.0580 -11.0580 -10.9253 -10.9253 -10.8342 -10.8342 0.5028 0.5028 5.6308 5.6308 6.6052 6.6052 7.7937 7.7937 8.3201 8.3201 9.5489 9.5489 11.0600 11.0600 11.4378 11.4378 11.5870 11.5870 13.1140 13.1140 13.5818 13.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5181 0.2473 ( 2836 PWs) bands (ev): -31.3860 -31.3860 -31.3679 -31.3679 -12.4603 -12.4603 -12.4112 -12.4112 -11.1281 -11.1281 -11.0435 -11.0435 -10.9586 -10.9586 -10.8555 -10.8555 0.7198 0.7198 5.3392 5.3392 6.4671 6.4671 7.4269 7.4269 8.5687 8.5687 9.2459 9.2459 10.8515 10.8515 11.1678 11.1678 12.7557 12.7557 13.1846 13.1847 13.6848 13.6848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8115 0.8115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5181 0.4945 ( 2846 PWs) bands (ev): -31.3772 -31.3772 -31.3667 -31.3667 -12.4652 -12.4652 -12.4367 -12.4367 -11.1370 -11.1370 -11.0545 -11.0545 -10.9889 -10.9889 -10.9025 -10.9025 1.3706 1.3706 3.8943 3.8943 6.9471 6.9471 7.6176 7.6176 8.2795 8.2795 9.0541 9.0541 10.3387 10.3387 10.9747 10.9747 13.6480 13.6480 13.9580 13.9580 14.1796 14.1797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5181-0.7418 ( 2844 PWs) bands (ev): -31.3694 -31.3694 -31.3694 -31.3694 -12.4597 -12.4597 -12.4597 -12.4597 -11.1124 -11.1124 -11.1124 -11.1124 -10.9515 -10.9515 -10.9515 -10.9515 2.4470 2.4470 2.4470 2.4470 7.5948 7.5948 7.5948 7.5948 8.3121 8.3121 8.3121 8.3121 10.7121 10.7121 10.7121 10.7121 14.0526 14.0526 14.0526 14.0526 14.5750 14.5750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2781 0.0000 ( 2845 PWs) bands (ev): -31.3907 -31.3907 -31.3697 -31.3697 -12.4550 -12.4550 -12.3899 -12.3899 -11.1108 -11.1108 -11.0392 -11.0392 -10.9216 -10.9216 -10.8448 -10.8448 0.4008 0.4008 5.4342 5.4342 6.6915 6.6915 7.8345 7.8345 8.8798 8.8798 9.5709 9.5709 10.9815 10.9815 11.2925 11.2925 11.7964 11.7964 12.9393 12.9393 13.0945 13.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2781 0.2473 ( 2842 PWs) bands (ev): -31.3868 -31.3868 -31.3686 -31.3686 -12.4581 -12.4581 -12.4022 -12.4022 -11.1235 -11.1235 -11.0323 -11.0323 -10.9513 -10.9513 -10.8604 -10.8604 0.6348 0.6348 5.2583 5.2583 6.7178 6.7178 7.1049 7.1049 8.9297 8.9297 9.4552 9.4552 10.7897 10.7897 11.2703 11.2703 12.5255 12.5255 12.8884 12.8884 13.4174 13.4174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2781 0.4945 ( 2848 PWs) bands (ev): -31.3779 -31.3779 -31.3673 -31.3673 -12.4637 -12.4637 -12.4320 -12.4320 -11.1425 -11.1425 -11.0447 -11.0447 -10.9849 -10.9849 -10.8900 -10.8900 1.3290 1.3290 3.9489 3.9489 6.8343 6.8343 7.4724 7.4724 8.5091 8.5091 9.1976 9.1976 10.3725 10.3725 11.0198 11.0198 12.7141 12.7141 13.7848 13.7848 14.3397 14.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2781-0.7418 ( 2850 PWs) bands (ev): -31.3701 -31.3701 -31.3701 -31.3701 -12.4587 -12.4587 -12.4570 -12.4570 -11.1468 -11.1468 -11.0730 -11.0730 -10.9802 -10.9802 -10.9057 -10.9057 2.4513 2.4513 2.4683 2.4683 7.4140 7.4140 7.4144 7.4144 8.5321 8.5321 8.5566 8.5566 10.6684 10.6684 10.6688 10.6688 13.2677 13.2677 13.2761 13.2761 15.0969 15.0997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0381 0.0000 ( 2849 PWs) bands (ev): -31.3922 -31.3922 -31.3710 -31.3710 -12.4422 -12.4422 -12.3754 -12.3754 -11.0849 -11.0849 -11.0109 -11.0109 -10.9236 -10.9236 -10.8627 -10.8627 0.2363 0.2363 4.8172 4.8172 7.5477 7.5477 7.9459 7.9459 9.0978 9.0978 9.8097 9.8097 10.3344 10.3344 11.7566 11.7566 12.6086 12.6086 12.7078 12.7078 12.9158 12.9158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0381 0.2473 ( 2854 PWs) bands (ev): -31.3882 -31.3882 -31.3699 -31.3699 -12.4479 -12.4479 -12.3907 -12.3907 -11.1037 -11.1037 -11.0199 -11.0199 -10.9382 -10.9382 -10.8682 -10.8682 0.4917 0.4917 4.9639 4.9639 6.5506 6.5506 7.7162 7.7162 9.1189 9.1189 10.0675 10.0675 10.5095 10.5095 11.7657 11.7657 12.1978 12.1978 12.5815 12.5815 13.0976 13.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0381 0.4945 ( 2846 PWs) bands (ev): -31.3793 -31.3793 -31.3687 -31.3687 -12.4586 -12.4586 -12.4262 -12.4262 -11.1370 -11.1370 -11.0618 -11.0618 -10.9436 -10.9436 -10.8758 -10.8758 1.2439 1.2439 4.0369 4.0369 6.2653 6.2653 7.9713 7.9713 8.7466 8.7466 9.6202 9.6202 10.4567 10.4567 11.4460 11.4460 11.8257 11.8257 12.8770 12.8770 13.3355 13.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0381-0.7418 ( 2856 PWs) bands (ev): -31.3714 -31.3714 -31.3714 -31.3714 -12.4559 -12.4559 -12.4542 -12.4542 -11.1495 -11.1495 -11.0909 -11.0909 -10.9388 -10.9388 -10.8794 -10.8794 2.4494 2.4494 2.4668 2.4668 7.2494 7.2494 7.2565 7.2565 8.9202 8.9202 8.9375 8.9375 10.9878 10.9878 10.9898 10.9898 11.9917 11.9917 11.9942 11.9942 13.8708 13.8726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2381 0.0000 ( 2844 PWs) bands (ev): -31.3928 -31.3928 -31.3718 -31.3718 -12.4322 -12.4322 -12.3719 -12.3719 -11.0619 -11.0619 -10.9971 -10.9971 -10.9418 -10.9418 -10.8641 -10.8641 0.1707 0.1707 4.5312 4.5312 8.0184 8.0184 8.1902 8.1902 9.0719 9.0719 9.6543 9.6543 9.9106 9.9106 12.5904 12.5904 12.6451 12.6451 13.1801 13.1801 13.3069 13.3070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2381 0.2473 ( 2836 PWs) bands (ev): -31.3889 -31.3889 -31.3706 -31.3706 -12.4401 -12.4401 -12.3879 -12.3879 -11.0873 -11.0873 -11.0186 -11.0186 -10.9364 -10.9364 -10.8685 -10.8685 0.4317 0.4317 4.7784 4.7784 6.4406 6.4406 8.3291 8.3291 9.1240 9.1240 9.8360 9.8360 11.2163 11.2163 11.5237 11.5237 12.1117 12.1117 12.6456 12.6456 12.7996 12.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.2381 0.4945 ( 2830 PWs) bands (ev): -31.3799 -31.3799 -31.3693 -31.3693 -12.4551 -12.4551 -12.4250 -12.4250 -11.1253 -11.1253 -11.0791 -11.0791 -10.9146 -10.9146 -10.8761 -10.8761 1.2006 1.2006 4.0687 4.0687 5.9973 5.9973 8.5657 8.5657 8.6970 8.6970 9.9955 9.9955 10.2802 10.2802 11.7234 11.7234 11.8334 11.8334 12.2509 12.2509 13.0977 13.0977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2381-0.7418 ( 2836 PWs) bands (ev): -31.3721 -31.3721 -31.3721 -31.3721 -12.4541 -12.4541 -12.4541 -12.4541 -11.1259 -11.1259 -11.1259 -11.1259 -10.8909 -10.8909 -10.8909 -10.8909 2.4432 2.4432 2.4432 2.4432 7.2263 7.2263 7.2263 7.2263 9.2111 9.2111 9.2111 9.2111 11.0444 11.0444 11.0444 11.0444 12.0846 12.0846 12.0846 12.0846 12.5024 12.5024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 10.8714 ev ! total energy = -190.07754275 Ry Harris-Foulkes estimate = -190.07754275 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -28.71242600 Ry hartree contribution = 25.91350849 Ry xc contribution = -48.35242783 Ry ewald contribution = -138.92588900 Ry smearing contrib. (-TS) = -0.00030841 Ry convergence has been achieved in 8 iterations Writing output data file YSi.save init_run : 2.41s CPU 2.49s WALL ( 1 calls) electrons : 49.75s CPU 50.78s WALL ( 1 calls) Called by init_run: wfcinit : 2.18s CPU 2.22s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.36s CPU 42.22s WALL ( 9 calls) sum_band : 7.84s CPU 7.97s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.53s CPU 0.55s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.10s WALL ( 1520 calls) cegterg : 39.12s CPU 39.70s WALL ( 720 calls) Called by sum_band: sum_band:bec : 2.85s CPU 2.90s WALL ( 720 calls) addusdens : 0.26s CPU 0.27s WALL ( 9 calls) Called by *egterg: h_psi : 24.45s CPU 24.93s WALL ( 3179 calls) s_psi : 1.82s CPU 1.81s WALL ( 3179 calls) g_psi : 0.04s CPU 0.05s WALL ( 2379 calls) cdiaghg : 11.64s CPU 11.85s WALL ( 3019 calls) cegterg:over : 0.93s CPU 0.97s WALL ( 2379 calls) cegterg:upda : 0.77s CPU 0.78s WALL ( 2379 calls) cegterg:last : 0.34s CPU 0.29s WALL ( 721 calls) cdiaghg:chol : 0.76s CPU 0.67s WALL ( 3019 calls) cdiaghg:inve : 0.31s CPU 0.31s WALL ( 3019 calls) cdiaghg:para : 0.76s CPU 0.70s WALL ( 6038 calls) Called by h_psi: h_psi:vloc : 20.64s CPU 20.94s WALL ( 3179 calls) h_psi:vnl : 3.74s CPU 3.94s WALL ( 3179 calls) add_vuspsi : 2.05s CPU 2.11s WALL ( 3179 calls) General routines calbec : 2.20s CPU 2.35s WALL ( 3899 calls) fft : 0.10s CPU 0.07s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 22.30s CPU 22.70s WALL ( 370848 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 9.28s CPU 9.45s WALL ( 371193 calls) PWSCF : 56.04s CPU 59.04s WALL This run was terminated on: 21:15:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=