Program PWSCF v.5.1.1 starts on 21Jul2015 at 6:38:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 23 7 844 469 85 Max 35 24 8 849 482 90 Sum 1667 1135 355 40631 22845 4175 bravais-lattice index = 14 lattice parameter (alat) = 10.7976 a.u. unit-cell volume = 580.3418 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.797635 celldm(2)= 1.000000 celldm(3)= 0.665049 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.720767 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.720767 0.693177 0.000000 ) a(3) = ( 0.000000 0.000000 0.665049 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.039803 -0.000000 ) b(2) = ( 0.000000 1.442633 -0.000000 ) b(3) = ( 0.000000 0.000000 1.503648 ) PseudoPot. # 1 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 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, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /home/autes/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 ) ( -0.3325246 ) 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 ) ( 0.3325246 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 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 0.2506080), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.5012160), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.7518240), wk = 0.0046296 k( 5) = ( 0.0000000 0.2404388 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.2404388 0.2506080), wk = 0.0185185 k( 7) = ( 0.0000000 0.2404388 0.5012160), wk = 0.0185185 k( 8) = ( 0.0000000 0.2404388 -0.7518240), wk = 0.0092593 k( 9) = ( 0.0000000 0.4808776 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.4808776 0.2506080), wk = 0.0185185 k( 11) = ( 0.0000000 0.4808776 0.5012160), wk = 0.0185185 k( 12) = ( 0.0000000 0.4808776 -0.7518240), wk = 0.0092593 k( 13) = ( 0.0000000 -0.7213164 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.7213164 0.2506080), wk = 0.0092593 k( 15) = ( 0.0000000 -0.7213164 0.5012160), wk = 0.0092593 k( 16) = ( 0.0000000 -0.7213164 -0.7518240), wk = 0.0046296 k( 17) = ( 0.1666667 0.1733005 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.1733005 0.2506080), wk = 0.0185185 k( 19) = ( 0.1666667 0.1733005 0.5012160), wk = 0.0185185 k( 20) = ( 0.1666667 0.1733005 -0.7518240), wk = 0.0092593 k( 21) = ( 0.1666667 0.4137393 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.4137393 0.2506080), wk = 0.0185185 k( 23) = ( 0.1666667 0.4137393 0.5012160), wk = 0.0185185 k( 24) = ( 0.1666667 0.4137393 -0.7518240), wk = 0.0092593 k( 25) = ( 0.1666667 0.6541781 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.6541781 0.2506080), wk = 0.0185185 k( 27) = ( 0.1666667 0.6541781 0.5012160), wk = 0.0185185 k( 28) = ( 0.1666667 0.6541781 -0.7518240), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5480160 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5480160 0.2506080), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5480160 0.5012160), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5480160 -0.7518240), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3075772 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3075772 0.2506080), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3075772 0.5012160), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3075772 -0.7518240), wk = 0.0092593 k( 37) = ( 0.1666667 -0.0671384 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.0671384 0.2506080), wk = 0.0185185 k( 39) = ( 0.1666667 -0.0671384 0.5012160), wk = 0.0185185 k( 40) = ( 0.1666667 -0.0671384 -0.7518240), wk = 0.0092593 k( 41) = ( 0.3333333 0.3466009 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.3466009 0.2506080), wk = 0.0185185 k( 43) = ( 0.3333333 0.3466009 0.5012160), wk = 0.0185185 k( 44) = ( 0.3333333 0.3466009 -0.7518240), wk = 0.0092593 k( 45) = ( 0.3333333 0.5870397 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.5870397 0.2506080), wk = 0.0185185 k( 47) = ( 0.3333333 0.5870397 0.5012160), wk = 0.0185185 k( 48) = ( 0.3333333 0.5870397 -0.7518240), wk = 0.0092593 k( 49) = ( 0.3333333 0.8274785 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.8274785 0.2506080), wk = 0.0185185 k( 51) = ( 0.3333333 0.8274785 0.5012160), wk = 0.0185185 k( 52) = ( 0.3333333 0.8274785 -0.7518240), wk = 0.0092593 k( 53) = ( 0.3333333 -0.3747155 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.3747155 0.2506080), wk = 0.0185185 k( 55) = ( 0.3333333 -0.3747155 0.5012160), wk = 0.0185185 k( 56) = ( 0.3333333 -0.3747155 -0.7518240), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1342767 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1342767 0.2506080), wk = 0.0185185 k( 59) = ( 0.3333333 -0.1342767 0.5012160), wk = 0.0185185 k( 60) = ( 0.3333333 -0.1342767 -0.7518240), wk = 0.0092593 k( 61) = ( 0.3333333 0.1061621 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 0.1061621 0.2506080), wk = 0.0185185 k( 63) = ( 0.3333333 0.1061621 0.5012160), wk = 0.0185185 k( 64) = ( 0.3333333 0.1061621 -0.7518240), wk = 0.0092593 k( 65) = ( -0.5000000 -0.5199014 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.5199014 0.2506080), wk = 0.0092593 k( 67) = ( -0.5000000 -0.5199014 0.5012160), wk = 0.0092593 k( 68) = ( -0.5000000 -0.5199014 -0.7518240), wk = 0.0046296 k( 69) = ( -0.5000000 -0.2794625 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 -0.2794625 0.2506080), wk = 0.0185185 k( 71) = ( -0.5000000 -0.2794625 0.5012160), wk = 0.0185185 k( 72) = ( -0.5000000 -0.2794625 -0.7518240), wk = 0.0092593 k( 73) = ( -0.5000000 -0.0390237 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 -0.0390237 0.2506080), wk = 0.0185185 k( 75) = ( -0.5000000 -0.0390237 0.5012160), wk = 0.0185185 k( 76) = ( -0.5000000 -0.0390237 -0.7518240), wk = 0.0092593 k( 77) = ( -0.5000000 -1.2412178 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -1.2412178 0.2506080), wk = 0.0092593 k( 79) = ( -0.5000000 -1.2412178 0.5012160), wk = 0.0092593 k( 80) = ( -0.5000000 -1.2412178 -0.7518240), 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: 40631 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 22845 G-vectors FFT dimensions: ( 45, 45, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 136, 38) NL pseudopotentials 0.10 Mb ( 68, 96) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 846) G-vector shells 0.00 Mb ( 440) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 136, 152) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 0.11 Mb ( 96, 2, 38) Arrays for rho mixing 0.44 Mb ( 3600, 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 42.4 secs per-process dynamical memory: 38.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 3.5 total cpu time spent up to now is 65.5 secs total energy = -187.69542960 Ry Harris-Foulkes estimate = -187.71846817 Ry estimated scf accuracy < 0.07042746 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 75.1 secs total energy = -187.70043101 Ry Harris-Foulkes estimate = -187.70266160 Ry estimated scf accuracy < 0.01255673 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.19E-05, avg # of iterations = 3.6 total cpu time spent up to now is 86.1 secs total energy = -187.70099008 Ry Harris-Foulkes estimate = -187.70132206 Ry estimated scf accuracy < 0.00351425 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 4.1 total cpu time spent up to now is 97.6 secs total energy = -187.70122770 Ry Harris-Foulkes estimate = -187.70130844 Ry estimated scf accuracy < 0.00060591 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 5.2 total cpu time spent up to now is 110.5 secs total energy = -187.70127732 Ry Harris-Foulkes estimate = -187.70129902 Ry estimated scf accuracy < 0.00005939 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.8 total cpu time spent up to now is 120.8 secs total energy = -187.70128902 Ry Harris-Foulkes estimate = -187.70129643 Ry estimated scf accuracy < 0.00001726 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.75E-08, avg # of iterations = 2.2 total cpu time spent up to now is 131.1 secs total energy = -187.70129182 Ry Harris-Foulkes estimate = -187.70129185 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 4.0 total cpu time spent up to now is 144.9 secs total energy = -187.70129197 Ry Harris-Foulkes estimate = -187.70129202 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-10, avg # of iterations = 3.0 total cpu time spent up to now is 157.0 secs total energy = -187.70129198 Ry Harris-Foulkes estimate = -187.70129204 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-10, avg # of iterations = 2.5 total cpu time spent up to now is 167.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2871 PWs) bands (ev): -31.4701 -31.4701 -31.4092 -31.4092 -12.5618 -12.5618 -12.3593 -12.3593 -11.2204 -11.2204 -11.0584 -11.0584 -10.9565 -10.9565 -10.8542 -10.8542 0.3164 0.3164 4.6976 4.6976 7.8753 7.8753 8.3904 8.3904 9.1868 9.1868 9.4917 9.4917 10.9534 10.9534 11.5448 11.5448 12.5969 12.5969 13.3197 13.3197 13.4555 13.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2506 ( 2881 PWs) bands (ev): -31.4632 -31.4632 -31.4105 -31.4105 -12.5570 -12.5570 -12.3828 -12.3828 -11.2014 -11.2014 -11.0785 -11.0785 -10.9715 -10.9715 -10.9024 -10.9024 0.6145 0.6145 4.7801 4.7801 7.5568 7.5568 8.1209 8.1209 8.3660 8.3660 10.5385 10.5385 10.6640 10.6640 10.6738 10.6738 12.2081 12.2081 12.9277 12.9277 13.3134 13.3134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9120 0.9120 0.8353 0.8353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5012 ( 2867 PWs) bands (ev): -31.4465 -31.4465 -31.4160 -31.4160 -12.5403 -12.5403 -12.4413 -12.4413 -11.1607 -11.1607 -11.0942 -11.0942 -11.0326 -11.0326 -10.9861 -10.9861 1.4661 1.4661 4.2204 4.2204 6.8506 6.8506 8.3773 8.3773 8.5924 8.5924 9.3587 9.3587 9.5250 9.5250 10.5150 10.5150 12.9769 12.9769 13.0910 13.0910 13.5960 13.5960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7518 ( 2868 PWs) bands (ev): -31.4284 -31.4284 -31.4284 -31.4284 -12.5024 -12.5024 -12.5024 -12.5024 -11.1161 -11.1161 -11.1161 -11.1161 -11.0484 -11.0484 -11.0484 -11.0484 2.7626 2.7626 2.7626 2.7626 7.7303 7.7303 7.7303 7.7303 8.6452 8.6452 8.6452 8.6452 9.7062 9.7062 9.7062 9.7062 13.7586 13.7586 13.7587 13.7587 14.2673 14.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2404-0.0000 ( 2880 PWs) bands (ev): -31.4660 -31.4660 -31.4120 -31.4120 -12.5554 -12.5554 -12.3795 -12.3795 -11.2119 -11.2119 -11.0653 -11.0653 -10.9745 -10.9745 -10.8615 -10.8615 0.5074 0.5074 4.8445 4.8445 7.0892 7.0892 8.8807 8.8807 9.0338 9.0338 9.4265 9.4265 11.0801 11.0801 11.5018 11.5018 12.0760 12.0760 12.3736 12.3737 13.1967 13.1967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2404 0.2506 ( 2873 PWs) bands (ev): -31.4596 -31.4596 -31.4128 -31.4128 -12.5519 -12.5519 -12.4006 -12.4006 -11.1969 -11.1969 -11.0806 -11.0806 -10.9959 -10.9959 -10.9019 -10.9019 0.7823 0.7823 4.8687 4.8687 7.2848 7.2848 7.6837 7.6837 8.8149 8.8149 9.6602 9.6602 10.7206 10.7206 11.3252 11.3252 12.3189 12.3189 12.6165 12.6165 13.8247 13.8248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1394 0.1394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2404 0.5012 ( 2861 PWs) bands (ev): -31.4441 -31.4441 -31.4171 -31.4171 -12.5393 -12.5393 -12.4531 -12.4531 -11.1692 -11.1692 -11.0867 -11.0867 -11.0600 -11.0600 -10.9747 -10.9747 1.5720 1.5720 4.1902 4.1902 6.9607 6.9607 8.0297 8.0297 8.5370 8.5370 9.2317 9.2317 9.7158 9.7158 10.6162 10.6162 13.3454 13.3454 13.4980 13.4981 13.6456 13.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2404-0.7518 ( 2856 PWs) bands (ev): -31.4278 -31.4278 -31.4278 -31.4278 -12.5084 -12.5084 -12.5064 -12.5064 -11.1382 -11.1382 -11.1287 -11.1287 -11.0447 -11.0447 -11.0322 -11.0322 2.7850 2.7850 2.7891 2.7891 7.6852 7.6852 7.7030 7.7030 8.6345 8.6345 8.6383 8.6383 9.8323 9.8323 9.8485 9.8485 13.4616 13.4616 13.4950 13.4950 14.3589 14.3634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4809-0.0000 ( 2864 PWs) bands (ev): -31.4560 -31.4560 -31.4193 -31.4193 -12.5376 -12.5376 -12.4259 -12.4259 -11.1940 -11.1940 -11.0900 -11.0900 -10.9930 -10.9930 -10.8803 -10.8803 0.9098 0.9098 5.1416 5.1416 6.5671 6.5671 8.4098 8.4098 8.6928 8.6928 9.1534 9.1534 11.4133 11.4133 11.4652 11.4652 11.9117 11.9117 12.5370 12.5370 12.7931 12.7931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4809 0.2506 ( 2865 PWs) bands (ev): -31.4508 -31.4508 -31.4190 -31.4190 -12.5376 -12.5376 -12.4411 -12.4411 -11.1916 -11.1916 -11.0894 -11.0894 -11.0241 -11.0241 -10.9104 -10.9104 1.1351 1.1351 5.0160 5.0160 6.7759 6.7759 7.7789 7.7789 8.5486 8.5486 9.0687 9.0687 10.6973 10.6973 11.3522 11.3522 12.7396 12.7396 12.9507 12.9507 13.4451 13.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4725 0.4725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4809 0.5012 ( 2854 PWs) bands (ev): -31.4385 -31.4385 -31.4201 -31.4201 -12.5348 -12.5348 -12.4795 -12.4795 -11.1878 -11.1878 -11.0999 -11.0999 -11.0665 -11.0665 -10.9693 -10.9693 1.7950 1.7950 4.1225 4.1225 7.1277 7.1277 7.7630 7.7630 8.2106 8.2106 9.0686 9.0686 10.0026 10.0026 10.7436 10.7436 13.2742 13.2742 13.4659 13.4659 14.2026 14.2028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0290 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4809-0.7518 ( 2850 PWs) bands (ev): -31.4265 -31.4265 -31.4265 -31.4265 -12.5183 -12.5183 -12.5163 -12.5163 -11.1644 -11.1644 -11.1591 -11.1591 -11.0288 -11.0288 -11.0206 -11.0206 2.8404 2.8404 2.8438 2.8438 7.5939 7.5939 7.6181 7.6181 8.5473 8.5473 8.5573 8.5573 10.1606 10.1606 10.1804 10.1804 13.3332 13.3333 13.3528 13.3528 14.4872 14.4882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7213 0.0000 ( 2844 PWs) bands (ev): -31.4489 -31.4489 -31.4251 -31.4251 -12.5214 -12.5214 -12.4569 -12.4569 -11.1818 -11.1818 -11.1130 -11.1130 -10.9892 -10.9892 -10.8939 -10.8939 1.1218 1.1218 5.2898 5.2898 6.5369 6.5369 7.8744 7.8744 8.5228 8.5228 9.0317 9.0317 11.1614 11.1614 11.4458 11.4458 12.1401 12.1401 13.1324 13.1324 13.1673 13.1673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7213 0.2506 ( 2856 PWs) bands (ev): -31.4445 -31.4445 -31.4239 -31.4239 -12.5242 -12.5242 -12.4681 -12.4681 -11.1902 -11.1902 -11.1025 -11.1025 -11.0228 -11.0228 -10.9193 -10.9193 1.3210 1.3210 5.0649 5.0649 6.6794 6.6794 7.9412 7.9412 8.1160 8.1160 8.8986 8.8986 10.6603 10.6603 11.2188 11.2188 13.0221 13.0221 13.0863 13.0863 13.3680 13.3680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9318 0.9318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7213 0.5012 ( 2852 PWs) bands (ev): -31.4346 -31.4346 -31.4227 -31.4227 -12.5289 -12.5289 -12.4964 -12.4964 -11.1975 -11.1975 -11.1160 -11.1160 -11.0553 -11.0553 -10.9707 -10.9707 1.9137 1.9137 4.0818 4.0818 7.1634 7.1634 7.7864 7.7864 8.0056 8.0056 9.0189 9.0189 10.0454 10.0454 10.7658 10.7658 13.3378 13.3378 13.7046 13.7046 13.9181 13.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7213-0.7518 ( 2860 PWs) bands (ev): -31.4259 -31.4259 -31.4259 -31.4259 -12.5223 -12.5223 -12.5223 -12.5223 -11.1742 -11.1742 -11.1742 -11.1742 -11.0195 -11.0195 -11.0195 -11.0195 2.8733 2.8733 2.8733 2.8733 7.5527 7.5527 7.5527 7.5527 8.4846 8.4846 8.4846 8.4846 10.3436 10.3436 10.3436 10.3436 13.8694 13.8694 13.8694 13.8695 14.1959 14.1959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1733-0.0000 ( 2880 PWs) bands (ev): -31.4660 -31.4660 -31.4120 -31.4120 -12.5554 -12.5554 -12.3795 -12.3795 -11.2119 -11.2119 -11.0653 -11.0653 -10.9745 -10.9745 -10.8615 -10.8615 0.5074 0.5074 4.8445 4.8445 7.0892 7.0892 8.8807 8.8807 9.0338 9.0338 9.4265 9.4265 11.0801 11.0801 11.5018 11.5018 12.0760 12.0760 12.3736 12.3737 13.1967 13.1967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1733 0.2506 ( 2873 PWs) bands (ev): -31.4596 -31.4596 -31.4128 -31.4128 -12.5519 -12.5519 -12.4006 -12.4006 -11.1969 -11.1969 -11.0806 -11.0806 -10.9959 -10.9959 -10.9019 -10.9019 0.7823 0.7823 4.8687 4.8687 7.2848 7.2848 7.6837 7.6837 8.8149 8.8149 9.6602 9.6602 10.7206 10.7206 11.3252 11.3252 12.3189 12.3189 12.6165 12.6165 13.8246 13.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1394 0.1394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1733 0.5012 ( 2861 PWs) bands (ev): -31.4441 -31.4441 -31.4171 -31.4171 -12.5393 -12.5393 -12.4531 -12.4531 -11.1692 -11.1692 -11.0867 -11.0867 -11.0600 -11.0600 -10.9747 -10.9747 1.5720 1.5720 4.1902 4.1902 6.9607 6.9607 8.0297 8.0297 8.5370 8.5370 9.2317 9.2317 9.7158 9.7158 10.6162 10.6162 13.3454 13.3454 13.4980 13.4980 13.6455 13.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.1733-0.7518 ( 2856 PWs) bands (ev): -31.4278 -31.4278 -31.4278 -31.4278 -12.5084 -12.5084 -12.5064 -12.5064 -11.1382 -11.1382 -11.1287 -11.1287 -11.0447 -11.0447 -11.0322 -11.0322 2.7850 2.7850 2.7891 2.7891 7.6852 7.6852 7.7030 7.7030 8.6345 8.6345 8.6383 8.6383 9.8323 9.8323 9.8485 9.8485 13.4616 13.4616 13.4950 13.4950 14.3566 14.3568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4137-0.0000 ( 2847 PWs) bands (ev): -31.4588 -31.4588 -31.4165 -31.4165 -12.5459 -12.5459 -12.4167 -12.4167 -11.2019 -11.2019 -11.0889 -11.0889 -10.9956 -10.9956 -10.8692 -10.8692 0.8675 0.8675 5.3757 5.3757 6.1930 6.1930 8.6484 8.6484 8.7361 8.7361 9.0928 9.0928 11.3238 11.3238 11.5140 11.5140 12.1185 12.1185 12.5264 12.5264 12.7775 12.7775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4137 0.2506 ( 2869 PWs) bands (ev): -31.4532 -31.4532 -31.4166 -31.4166 -12.5443 -12.5443 -12.4329 -12.4329 -11.1938 -11.1938 -11.0940 -11.0940 -11.0219 -11.0219 -10.9056 -10.9056 1.0931 1.0931 5.1316 5.1316 6.5347 6.5347 7.8299 7.8299 8.8663 8.8663 8.9194 8.9194 10.7359 10.7359 11.3512 11.3512 12.6768 12.6768 13.0288 13.0288 13.3851 13.3851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0501 0.0501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4137 0.5012 ( 2869 PWs) bands (ev): -31.4399 -31.4399 -31.4187 -31.4187 -12.5376 -12.5376 -12.4738 -12.4738 -11.1804 -11.1804 -11.0888 -11.0888 -11.0803 -11.0803 -10.9763 -10.9763 1.7540 1.7540 4.1083 4.1083 7.4139 7.4139 7.4382 7.4382 8.4055 8.4055 9.0442 9.0442 10.0778 10.0778 10.6899 10.6899 13.0611 13.0611 13.7720 13.7720 14.1257 14.1257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6079 0.6079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4137-0.7518 ( 2840 PWs) bands (ev): -31.4265 -31.4265 -31.4265 -31.4265 -12.5175 -12.5175 -12.5135 -12.5135 -11.1671 -11.1671 -11.1260 -11.1260 -11.0600 -11.0600 -11.0235 -11.0235 2.8041 2.8041 2.8059 2.8059 7.7514 7.7514 7.7877 7.7877 8.4857 8.4857 8.4871 8.4871 10.1482 10.1482 10.1818 10.1818 13.1383 13.1383 13.1536 13.1536 14.6025 14.6031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6542-0.0000 ( 2853 PWs) bands (ev): -31.4489 -31.4489 -31.4251 -31.4251 -12.5220 -12.5220 -12.4563 -12.4563 -11.1796 -11.1796 -11.1156 -11.1156 -10.9897 -10.9897 -10.8931 -10.8931 1.1200 1.1200 5.4452 5.4452 6.1895 6.1895 8.1724 8.1724 8.5181 8.5181 8.9895 8.9895 11.2573 11.2573 11.5740 11.5740 12.0571 12.0571 12.7531 12.7531 12.7768 12.7768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6542 0.2506 ( 2858 PWs) bands (ev): -31.4445 -31.4445 -31.4239 -31.4239 -12.5244 -12.5244 -12.4678 -12.4678 -11.1883 -11.1883 -11.1074 -11.1074 -11.0187 -11.0187 -10.9204 -10.9204 1.3193 1.3193 5.1416 5.1416 6.4499 6.4499 7.8756 7.8756 8.4753 8.4753 8.8440 8.8440 10.6626 10.6626 11.2898 11.2898 12.4313 12.4313 13.2814 13.2814 13.4771 13.4771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9202 0.9202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6542 0.5012 ( 2853 PWs) bands (ev): -31.4346 -31.4346 -31.4227 -31.4227 -12.5289 -12.5289 -12.4964 -12.4964 -11.2008 -11.2008 -11.1055 -11.1055 -11.0637 -11.0637 -10.9696 -10.9696 1.9123 1.9123 4.0940 4.0940 7.1435 7.1435 7.5060 7.5060 8.3201 8.3201 9.0189 9.0189 10.2289 10.2289 10.6869 10.6869 13.0159 13.0159 13.4382 13.4382 14.0223 14.0223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6592 0.6592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6542-0.7518 ( 2838 PWs) bands (ev): -31.4258 -31.4258 -31.4258 -31.4258 -12.5243 -12.5243 -12.5202 -12.5202 -11.2026 -11.2026 -11.1278 -11.1278 -11.0643 -11.0643 -10.9927 -10.9927 2.8685 2.8685 2.8798 2.8798 7.4987 7.4987 7.5140 7.5140 8.5247 8.5247 8.5465 8.5465 10.4100 10.4100 10.4302 10.4302 13.6652 13.6652 13.6724 13.6724 13.9161 13.9166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5480 0.0000 ( 2866 PWs) bands (ev): -31.4485 -31.4485 -31.4268 -31.4268 -12.5155 -12.5155 -12.4496 -12.4496 -11.1728 -11.1728 -11.0982 -11.0982 -10.9844 -10.9844 -10.9051 -10.9051 0.9949 0.9949 4.9431 4.9431 6.8224 6.8224 8.3854 8.3854 8.6065 8.6065 9.2357 9.2357 11.1494 11.1494 11.4904 11.4904 11.7462 11.7462 12.7509 12.7509 12.9413 12.9413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5480 0.2506 ( 2862 PWs) bands (ev): -31.4443 -31.4443 -31.4255 -31.4255 -12.5192 -12.5192 -12.4625 -12.4625 -11.1838 -11.1838 -11.0928 -11.0928 -11.0153 -11.0153 -10.9244 -10.9244 1.2200 1.2200 4.8933 4.8933 7.0177 7.0177 7.5605 7.5605 8.5208 8.5208 9.1767 9.1767 10.6103 10.6103 11.3213 11.3213 12.4235 12.4235 13.0642 13.0642 13.4577 13.4578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5480 0.5012 ( 2856 PWs) bands (ev): -31.4347 -31.4347 -31.4238 -31.4238 -12.5262 -12.5262 -12.4939 -12.4939 -11.2024 -11.2024 -11.1098 -11.1098 -11.0481 -11.0481 -10.9585 -10.9585 1.8793 1.8793 4.1643 4.1643 6.9214 6.9214 7.5107 7.5107 8.3789 8.3789 9.1184 9.1184 10.1180 10.1180 10.8767 10.8767 12.4186 12.4186 13.5373 13.5373 14.2679 14.2679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5480-0.7518 ( 2864 PWs) bands (ev): -31.4265 -31.4265 -31.4265 -31.4265 -12.5220 -12.5220 -12.5199 -12.5199 -11.2071 -11.2071 -11.1411 -11.1411 -11.0417 -11.0417 -10.9758 -10.9758 2.9143 2.9143 2.9294 2.9294 7.2612 7.2612 7.2617 7.2617 8.6983 8.6983 8.7230 8.7230 10.3637 10.3637 10.3659 10.3659 12.8734 12.8734 12.8788 12.8788 14.9925 14.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3076 0.0000 ( 2869 PWs) bands (ev): -31.4589 -31.4589 -31.4191 -31.4191 -12.5335 -12.5335 -12.4033 -12.4033 -11.1838 -11.1838 -11.0651 -11.0651 -10.9788 -10.9788 -10.8915 -10.8915 0.6449 0.6449 4.5464 4.5464 7.5599 7.5599 8.6355 8.6355 8.9251 8.9251 9.5504 9.5504 11.0379 11.0379 11.4926 11.4926 12.1305 12.1305 12.6677 12.6678 12.7309 12.7309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3076 0.2506 ( 2868 PWs) bands (ev): -31.4535 -31.4535 -31.4189 -31.4189 -12.5345 -12.5345 -12.4223 -12.4223 -11.1829 -11.1829 -11.0717 -11.0717 -11.0092 -11.0092 -10.9130 -10.9130 0.9120 0.9120 4.6766 4.6766 7.2733 7.2733 7.9112 7.9112 8.6865 8.6865 9.7017 9.7017 10.5862 10.5862 11.6974 11.6974 11.9047 11.9047 12.6049 12.6049 13.5658 13.5658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3076 0.5012 ( 2864 PWs) bands (ev): -31.4406 -31.4406 -31.4206 -31.4206 -12.5328 -12.5328 -12.4688 -12.4688 -11.1879 -11.1879 -11.0997 -11.0997 -11.0435 -11.0435 -10.9519 -10.9519 1.6841 1.6841 4.2534 4.2534 6.5387 6.5387 8.1211 8.1211 8.5085 8.5085 9.3218 9.3218 9.8255 9.8255 10.8758 10.8758 12.5401 12.5401 13.3551 13.3551 13.6693 13.6693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3076-0.7518 ( 2856 PWs) bands (ev): -31.4277 -31.4277 -31.4277 -31.4277 -12.5133 -12.5133 -12.5132 -12.5132 -11.1827 -11.1827 -11.1467 -11.1467 -11.0199 -11.0199 -10.9824 -10.9824 2.8787 2.8787 2.8883 2.8883 7.3030 7.3030 7.3072 7.3072 8.7860 8.7860 8.7962 8.7962 10.1356 10.1356 10.1406 10.1406 12.8522 12.8522 12.8598 12.8598 14.3160 14.3168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0671-0.0000 ( 2901 PWs) bands (ev): -31.4662 -31.4662 -31.4132 -31.4132 -12.5494 -12.5494 -12.3729 -12.3729 -11.2029 -11.2029 -11.0566 -11.0566 -10.9617 -10.9617 -10.8730 -10.8730 0.4073 0.4073 4.5180 4.5180 8.0768 8.0768 8.4466 8.4466 9.1294 9.1294 9.5695 9.5695 10.7080 10.7080 11.6423 11.6423 12.6736 12.6736 12.9531 12.9531 13.2573 13.2573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2904 0.2904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0671 0.2506 ( 2869 PWs) bands (ev): -31.4598 -31.4598 -31.4139 -31.4139 -12.5473 -12.5473 -12.3954 -12.3954 -11.1915 -11.1915 -11.0712 -11.0712 -10.9865 -10.9865 -10.9059 -10.9059 0.6988 0.6988 4.6659 4.6659 7.3385 7.3385 8.4306 8.4306 8.4687 8.4687 10.1844 10.1844 10.6194 10.6194 11.1684 11.1684 11.9684 11.9684 12.7280 12.7280 13.0384 13.0384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0671 0.5012 ( 2857 PWs) bands (ev): -31.4445 -31.4445 -31.4179 -31.4179 -12.5372 -12.5372 -12.4507 -12.4507 -11.1755 -11.1755 -11.0832 -11.0832 -11.0499 -11.0499 -10.9598 -10.9598 1.5354 1.5354 4.2631 4.2631 6.5606 6.5606 8.4713 8.4713 8.6108 8.6108 9.4416 9.4416 9.5701 9.5701 10.6635 10.6635 12.7812 12.7812 12.8363 12.8363 13.2742 13.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9149 0.9149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0671-0.7518 ( 2854 PWs) bands (ev): -31.4284 -31.4284 -31.4284 -31.4284 -12.5065 -12.5065 -12.5065 -12.5065 -11.1456 -11.1456 -11.1456 -11.1456 -11.0147 -11.0147 -11.0147 -11.0147 2.8186 2.8186 2.8186 2.8186 7.4955 7.4955 7.4955 7.4955 8.7394 8.7394 8.7394 8.7394 9.8938 9.8938 9.8938 9.8938 13.5415 13.5415 13.5415 13.5415 13.7818 13.7818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3466-0.0000 ( 2864 PWs) bands (ev): -31.4560 -31.4560 -31.4193 -31.4193 -12.5376 -12.5376 -12.4259 -12.4259 -11.1940 -11.1940 -11.0900 -11.0900 -10.9930 -10.9930 -10.8803 -10.8803 0.9098 0.9098 5.1416 5.1416 6.5671 6.5671 8.4098 8.4098 8.6928 8.6928 9.1534 9.1534 11.4133 11.4133 11.4652 11.4652 11.9117 11.9117 12.5370 12.5370 12.7931 12.7931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3466 0.2506 ( 2865 PWs) bands (ev): -31.4508 -31.4508 -31.4190 -31.4190 -12.5376 -12.5376 -12.4411 -12.4411 -11.1916 -11.1916 -11.0894 -11.0894 -11.0241 -11.0241 -10.9104 -10.9104 1.1351 1.1351 5.0160 5.0160 6.7759 6.7759 7.7789 7.7789 8.5486 8.5486 9.0687 9.0687 10.6973 10.6973 11.3522 11.3522 12.7396 12.7396 12.9507 12.9507 13.4451 13.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4725 0.4725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3466 0.5012 ( 2854 PWs) bands (ev): -31.4385 -31.4385 -31.4201 -31.4201 -12.5348 -12.5348 -12.4795 -12.4795 -11.1878 -11.1878 -11.0999 -11.0999 -11.0665 -11.0665 -10.9693 -10.9693 1.7950 1.7950 4.1225 4.1225 7.1277 7.1277 7.7630 7.7630 8.2106 8.2106 9.0686 9.0686 10.0026 10.0026 10.7436 10.7436 13.2742 13.2742 13.4659 13.4659 14.2029 14.2032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0290 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3466-0.7518 ( 2850 PWs) bands (ev): -31.4265 -31.4265 -31.4265 -31.4265 -12.5183 -12.5183 -12.5163 -12.5163 -11.1644 -11.1644 -11.1591 -11.1591 -11.0288 -11.0288 -11.0206 -11.0206 2.8404 2.8404 2.8438 2.8438 7.5939 7.5939 7.6181 7.6181 8.5473 8.5473 8.5573 8.5573 10.1606 10.1606 10.1804 10.1804 13.3332 13.3333 13.3528 13.3528 14.4872 14.4881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5870-0.0000 ( 2853 PWs) bands (ev): -31.4489 -31.4489 -31.4251 -31.4251 -12.5220 -12.5220 -12.4563 -12.4563 -11.1796 -11.1796 -11.1156 -11.1156 -10.9897 -10.9897 -10.8931 -10.8931 1.1200 1.1200 5.4452 5.4452 6.1895 6.1895 8.1724 8.1724 8.5181 8.5181 8.9895 8.9895 11.2573 11.2573 11.5740 11.5740 12.0571 12.0571 12.7531 12.7531 12.7768 12.7768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5870 0.2506 ( 2858 PWs) bands (ev): -31.4445 -31.4445 -31.4239 -31.4239 -12.5244 -12.5244 -12.4678 -12.4678 -11.1883 -11.1883 -11.1074 -11.1074 -11.0187 -11.0187 -10.9204 -10.9204 1.3193 1.3193 5.1416 5.1416 6.4499 6.4499 7.8756 7.8756 8.4753 8.4753 8.8440 8.8440 10.6626 10.6626 11.2898 11.2898 12.4313 12.4313 13.2814 13.2814 13.4771 13.4771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9202 0.9202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5870 0.5012 ( 2853 PWs) bands (ev): -31.4346 -31.4346 -31.4227 -31.4227 -12.5289 -12.5289 -12.4964 -12.4964 -11.2008 -11.2008 -11.1055 -11.1055 -11.0637 -11.0637 -10.9696 -10.9696 1.9123 1.9123 4.0940 4.0940 7.1435 7.1435 7.5060 7.5060 8.3201 8.3201 9.0189 9.0189 10.2289 10.2289 10.6869 10.6869 13.0159 13.0159 13.4382 13.4382 14.0223 14.0224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6592 0.6592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5870-0.7518 ( 2838 PWs) bands (ev): -31.4258 -31.4258 -31.4258 -31.4258 -12.5243 -12.5243 -12.5202 -12.5202 -11.2026 -11.2026 -11.1278 -11.1278 -11.0643 -11.0643 -10.9927 -10.9927 2.8685 2.8685 2.8798 2.8798 7.4987 7.4987 7.5140 7.5140 8.5247 8.5247 8.5465 8.5465 10.4100 10.4100 10.4302 10.4302 13.6652 13.6652 13.6724 13.6724 13.9144 13.9161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8275-0.0000 ( 2858 PWs) bands (ev): -31.4404 -31.4404 -31.4349 -31.4349 -12.4929 -12.4929 -12.4729 -12.4729 -11.1562 -11.1562 -11.1086 -11.1086 -10.9769 -10.9769 -10.9204 -10.9204 1.0376 1.0376 4.9065 4.9065 6.7206 6.7206 8.5627 8.5627 8.7814 8.7814 9.1335 9.1335 10.9109 10.9109 11.6180 11.6180 11.7056 11.7056 12.4596 12.4596 12.8492 12.8493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8275 0.2506 ( 2863 PWs) bands (ev): -31.4373 -31.4373 -31.4325 -31.4325 -12.4989 -12.4989 -12.4842 -12.4842 -11.1774 -11.1774 -11.1009 -11.1009 -11.0028 -11.0028 -10.9354 -10.9354 1.2628 1.2628 4.8711 4.8711 6.9387 6.9387 7.5059 7.5059 8.7274 8.7274 9.2163 9.2163 10.4883 10.4883 11.6219 11.6219 11.7844 11.7844 13.0935 13.0935 13.2937 13.2937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8275 0.5012 ( 2853 PWs) bands (ev): -31.4306 -31.4306 -31.4279 -31.4279 -12.5144 -12.5144 -12.5085 -12.5085 -11.2096 -11.2096 -11.1130 -11.1130 -11.0394 -11.0394 -10.9545 -10.9545 1.9227 1.9227 4.1936 4.1936 6.8452 6.8452 7.2708 7.2708 8.5540 8.5540 9.1442 9.1442 10.3953 10.3953 10.9136 10.9136 11.8796 11.8796 13.3887 13.3887 14.2964 14.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8275-0.7518 ( 2864 PWs) bands (ev): -31.4265 -31.4265 -31.4265 -31.4265 -12.5248 -12.5248 -12.5207 -12.5207 -11.2232 -11.2232 -11.1303 -11.1303 -11.0500 -11.0500 -10.9587 -10.9587 2.9542 2.9542 2.9757 2.9757 7.0848 7.0848 7.0951 7.0951 8.7754 8.7754 8.8067 8.8067 10.5908 10.5908 10.6017 10.6017 12.4010 12.4010 12.4012 12.4012 15.0875 15.0906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3747 0.0000 ( 2863 PWs) bands (ev): -31.4471 -31.4471 -31.4309 -31.4309 -12.4974 -12.4974 -12.4414 -12.4414 -11.1423 -11.1423 -11.0759 -11.0759 -10.9807 -10.9807 -10.9264 -10.9264 0.7942 0.7942 4.2990 4.2990 7.8285 7.8285 8.6071 8.6071 8.8256 8.8256 9.9005 9.9005 10.4884 10.4884 11.5533 11.5533 12.2882 12.2882 12.3765 12.3765 12.8709 12.8715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3747 0.2506 ( 2864 PWs) bands (ev): -31.4433 -31.4433 -31.4291 -31.4291 -12.5045 -12.5045 -12.4565 -12.4565 -11.1626 -11.1626 -11.0816 -11.0816 -11.0017 -11.0017 -10.9325 -10.9325 1.0528 1.0528 4.4931 4.4931 7.2718 7.2718 7.9632 7.9632 8.6899 8.6899 9.9276 9.9276 10.3272 10.3272 11.6088 11.6088 12.2020 12.2020 12.6460 12.6460 12.9991 12.9992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3747 0.5012 ( 2856 PWs) bands (ev): -31.4346 -31.4346 -31.4265 -31.4265 -12.5190 -12.5190 -12.4917 -12.4917 -11.1980 -11.1980 -11.1268 -11.1268 -11.0077 -11.0077 -10.9432 -10.9432 1.8065 1.8065 4.3201 4.3201 6.2142 6.2142 7.8362 7.8362 8.7219 8.7219 9.4333 9.4333 10.1781 10.1781 11.2472 11.2472 11.7490 11.7490 12.7586 12.7586 13.3192 13.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3747-0.7518 ( 2870 PWs) bands (ev): -31.4277 -31.4277 -31.4277 -31.4277 -12.5201 -12.5201 -12.5180 -12.5180 -11.2112 -11.2112 -11.1592 -11.1592 -11.0006 -11.0006 -10.9487 -10.9487 2.9825 2.9825 2.9987 2.9987 6.9394 6.9394 6.9464 6.9464 8.9375 8.9375 8.9536 8.9536 10.7848 10.7848 10.7867 10.7867 11.7439 11.7439 11.7455 11.7455 14.0973 14.1028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1343 0.0000 ( 2883 PWs) bands (ev): -31.4558 -31.4558 -31.4236 -31.4236 -12.5160 -12.5160 -12.4086 -12.4086 -11.1566 -11.1566 -11.0573 -11.0573 -10.9770 -10.9770 -10.9123 -10.9123 0.6055 0.6055 4.1808 4.1808 8.4631 8.4631 8.5695 8.5695 9.0218 9.0218 9.5227 9.5227 10.4966 10.4966 11.8996 11.8996 12.6725 12.6725 12.7166 12.7166 12.9452 12.9452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1343 0.2506 ( 2856 PWs) bands (ev): -31.4508 -31.4508 -31.4228 -31.4228 -12.5204 -12.5204 -12.4278 -12.4278 -11.1660 -11.1660 -11.0670 -11.0670 -11.0043 -11.0043 -10.9204 -10.9204 0.8825 0.8825 4.4186 4.4186 7.2074 7.2074 8.6046 8.6046 8.6975 8.6975 9.8714 9.8714 10.8015 10.8015 11.6099 11.6099 11.8087 11.8087 12.0450 12.0450 13.2584 13.2584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1343 0.5012 ( 2863 PWs) bands (ev): -31.4393 -31.4393 -31.4231 -31.4231 -12.5267 -12.5267 -12.4737 -12.4737 -11.1876 -11.1876 -11.1217 -11.1217 -11.0079 -11.0079 -10.9409 -10.9409 1.6858 1.6858 4.3511 4.3511 6.0968 6.0968 8.3470 8.3470 8.7021 8.7021 9.6257 9.6257 9.8670 9.8670 11.0122 11.0122 11.9732 11.9732 12.9076 12.9076 13.1632 13.1632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1343-0.7518 ( 2852 PWs) bands (ev): -31.4284 -31.4284 -31.4284 -31.4284 -12.5145 -12.5145 -12.5145 -12.5145 -11.1786 -11.1786 -11.1786 -11.1786 -10.9732 -10.9732 -10.9732 -10.9732 2.9408 2.9408 2.9408 2.9408 7.0644 7.0644 7.0644 7.0644 8.9588 8.9588 8.9588 8.9588 10.3546 10.3546 10.3546 10.3546 12.6388 12.6388 12.6388 12.6389 13.1496 13.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1062-0.0000 ( 2869 PWs) bands (ev): -31.4589 -31.4589 -31.4191 -31.4191 -12.5335 -12.5335 -12.4033 -12.4033 -11.1838 -11.1838 -11.0651 -11.0651 -10.9788 -10.9788 -10.8915 -10.8915 0.6449 0.6449 4.5464 4.5464 7.5599 7.5599 8.6355 8.6355 8.9251 8.9251 9.5504 9.5504 11.0379 11.0379 11.4926 11.4926 12.1305 12.1305 12.6677 12.6677 12.7309 12.7309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1062 0.2506 ( 2868 PWs) bands (ev): -31.4535 -31.4535 -31.4189 -31.4189 -12.5345 -12.5345 -12.4223 -12.4223 -11.1829 -11.1829 -11.0717 -11.0717 -11.0092 -11.0092 -10.9130 -10.9130 0.9120 0.9120 4.6766 4.6766 7.2733 7.2733 7.9112 7.9112 8.6865 8.6865 9.7017 9.7017 10.5862 10.5862 11.6974 11.6974 11.9047 11.9047 12.6049 12.6049 13.5658 13.5658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1062 0.5012 ( 2864 PWs) bands (ev): -31.4406 -31.4406 -31.4206 -31.4206 -12.5328 -12.5328 -12.4688 -12.4688 -11.1879 -11.1879 -11.0997 -11.0997 -11.0435 -11.0435 -10.9519 -10.9519 1.6841 1.6841 4.2534 4.2534 6.5387 6.5387 8.1211 8.1211 8.5085 8.5085 9.3218 9.3218 9.8255 9.8255 10.8758 10.8758 12.5401 12.5401 13.3551 13.3551 13.6693 13.6697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1062-0.7518 ( 2856 PWs) bands (ev): -31.4277 -31.4277 -31.4277 -31.4277 -12.5133 -12.5133 -12.5132 -12.5132 -11.1827 -11.1827 -11.1467 -11.1467 -11.0199 -11.0199 -10.9824 -10.9824 2.8787 2.8787 2.8883 2.8883 7.3030 7.3030 7.3072 7.3072 8.7860 8.7860 8.7962 8.7962 10.1356 10.1356 10.1406 10.1406 12.8522 12.8522 12.8598 12.8598 14.3160 14.3166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5199 0.0000 ( 2844 PWs) bands (ev): -31.4489 -31.4489 -31.4251 -31.4251 -12.5214 -12.5214 -12.4569 -12.4569 -11.1818 -11.1818 -11.1130 -11.1130 -10.9892 -10.9892 -10.8939 -10.8939 1.1218 1.1218 5.2898 5.2898 6.5369 6.5369 7.8744 7.8744 8.5228 8.5228 9.0317 9.0317 11.1614 11.1614 11.4458 11.4458 12.1401 12.1401 13.1324 13.1324 13.1673 13.1673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5199 0.2506 ( 2856 PWs) bands (ev): -31.4445 -31.4445 -31.4239 -31.4239 -12.5242 -12.5242 -12.4681 -12.4681 -11.1902 -11.1902 -11.1025 -11.1025 -11.0228 -11.0228 -10.9193 -10.9193 1.3210 1.3210 5.0649 5.0649 6.6794 6.6794 7.9412 7.9412 8.1160 8.1160 8.8986 8.8986 10.6603 10.6603 11.2188 11.2188 13.0221 13.0221 13.0863 13.0863 13.3680 13.3680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9318 0.9318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5199 0.5012 ( 2852 PWs) bands (ev): -31.4346 -31.4346 -31.4227 -31.4227 -12.5289 -12.5289 -12.4964 -12.4964 -11.1975 -11.1975 -11.1160 -11.1160 -11.0553 -11.0553 -10.9707 -10.9707 1.9137 1.9137 4.0818 4.0818 7.1634 7.1634 7.7864 7.7864 8.0056 8.0056 9.0189 9.0189 10.0454 10.0454 10.7658 10.7658 13.3378 13.3378 13.7045 13.7046 13.9181 13.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5199-0.7518 ( 2860 PWs) bands (ev): -31.4259 -31.4259 -31.4259 -31.4259 -12.5223 -12.5223 -12.5223 -12.5223 -11.1742 -11.1742 -11.1742 -11.1742 -11.0195 -11.0195 -11.0195 -11.0195 2.8733 2.8733 2.8733 2.8733 7.5527 7.5527 7.5527 7.5527 8.4846 8.4846 8.4846 8.4846 10.3436 10.3436 10.3436 10.3436 13.8694 13.8694 13.8694 13.8694 14.1959 14.1959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2795 0.0000 ( 2866 PWs) bands (ev): -31.4485 -31.4485 -31.4268 -31.4268 -12.5155 -12.5155 -12.4496 -12.4496 -11.1728 -11.1728 -11.0982 -11.0982 -10.9844 -10.9844 -10.9051 -10.9051 0.9949 0.9949 4.9431 4.9431 6.8224 6.8224 8.3854 8.3854 8.6065 8.6065 9.2357 9.2357 11.1494 11.1494 11.4904 11.4904 11.7462 11.7462 12.7509 12.7509 12.9413 12.9413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2795 0.2506 ( 2862 PWs) bands (ev): -31.4443 -31.4443 -31.4255 -31.4255 -12.5192 -12.5192 -12.4625 -12.4625 -11.1838 -11.1838 -11.0928 -11.0928 -11.0153 -11.0153 -10.9244 -10.9244 1.2200 1.2200 4.8933 4.8933 7.0177 7.0177 7.5605 7.5605 8.5208 8.5208 9.1767 9.1767 10.6103 10.6103 11.3213 11.3213 12.4235 12.4235 13.0642 13.0642 13.4576 13.4577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2795 0.5012 ( 2856 PWs) bands (ev): -31.4347 -31.4347 -31.4238 -31.4238 -12.5262 -12.5262 -12.4939 -12.4939 -11.2024 -11.2024 -11.1098 -11.1098 -11.0481 -11.0481 -10.9585 -10.9585 1.8793 1.8793 4.1643 4.1643 6.9214 6.9214 7.5107 7.5107 8.3789 8.3789 9.1184 9.1184 10.1180 10.1180 10.8767 10.8767 12.4186 12.4186 13.5373 13.5373 14.2679 14.2679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2795-0.7518 ( 2864 PWs) bands (ev): -31.4265 -31.4265 -31.4265 -31.4265 -12.5220 -12.5220 -12.5199 -12.5199 -11.2071 -11.2071 -11.1411 -11.1411 -11.0417 -11.0417 -10.9758 -10.9758 2.9143 2.9143 2.9294 2.9294 7.2612 7.2612 7.2617 7.2617 8.6983 8.6983 8.7230 8.7230 10.3637 10.3637 10.3659 10.3659 12.8734 12.8734 12.8788 12.8788 14.9929 14.9945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0390 0.0000 ( 2863 PWs) bands (ev): -31.4471 -31.4471 -31.4309 -31.4309 -12.4974 -12.4974 -12.4414 -12.4414 -11.1423 -11.1423 -11.0759 -11.0759 -10.9807 -10.9807 -10.9264 -10.9264 0.7942 0.7942 4.2990 4.2990 7.8285 7.8285 8.6071 8.6071 8.8256 8.8256 9.9005 9.9005 10.4884 10.4884 11.5533 11.5533 12.2882 12.2882 12.3765 12.3765 12.8705 12.8718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0390 0.2506 ( 2864 PWs) bands (ev): -31.4433 -31.4433 -31.4291 -31.4291 -12.5045 -12.5045 -12.4565 -12.4565 -11.1626 -11.1626 -11.0816 -11.0816 -11.0017 -11.0017 -10.9325 -10.9325 1.0528 1.0528 4.4931 4.4931 7.2718 7.2718 7.9632 7.9632 8.6899 8.6899 9.9276 9.9276 10.3272 10.3272 11.6088 11.6088 12.2020 12.2020 12.6460 12.6460 12.9991 12.9991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0390 0.5012 ( 2856 PWs) bands (ev): -31.4346 -31.4346 -31.4265 -31.4265 -12.5190 -12.5190 -12.4917 -12.4917 -11.1980 -11.1980 -11.1268 -11.1268 -11.0077 -11.0077 -10.9432 -10.9432 1.8065 1.8065 4.3201 4.3201 6.2142 6.2142 7.8362 7.8362 8.7219 8.7219 9.4333 9.4333 10.1781 10.1781 11.2472 11.2472 11.7490 11.7490 12.7586 12.7586 13.3192 13.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0390-0.7518 ( 2870 PWs) bands (ev): -31.4277 -31.4277 -31.4277 -31.4277 -12.5201 -12.5201 -12.5180 -12.5180 -11.2112 -11.2112 -11.1592 -11.1592 -11.0006 -11.0006 -10.9487 -10.9487 2.9825 2.9825 2.9987 2.9987 6.9394 6.9394 6.9464 6.9464 8.9375 8.9375 8.9536 8.9536 10.7848 10.7848 10.7867 10.7867 11.7439 11.7439 11.7455 11.7455 14.1011 14.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2412 0.0000 ( 2858 PWs) bands (ev): -31.4460 -31.4460 -31.4334 -31.4334 -12.4839 -12.4839 -12.4419 -12.4419 -11.1157 -11.1157 -11.0709 -11.0709 -10.9902 -10.9902 -10.9308 -10.9308 0.7152 0.7152 4.0157 4.0157 8.6085 8.6085 8.6348 8.6348 8.9711 8.9711 9.6388 9.6388 10.1839 10.1839 12.1296 12.1296 12.5769 12.5769 12.6495 12.6495 13.0062 13.0062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2412 0.2506 ( 2866 PWs) bands (ev): -31.4423 -31.4423 -31.4314 -31.4314 -12.4938 -12.4938 -12.4572 -12.4572 -11.1460 -11.1460 -11.0809 -11.0809 -10.9985 -10.9985 -10.9335 -10.9335 0.9838 0.9838 4.2849 4.2849 7.2021 7.2021 8.6620 8.6620 8.7077 8.7077 9.7758 9.7758 10.9125 10.9125 11.7075 11.7075 11.7450 11.7450 12.4261 12.4261 12.5929 12.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.2412 0.5012 ( 2854 PWs) bands (ev): -31.4343 -31.4343 -31.4280 -31.4280 -12.5140 -12.5140 -12.4926 -12.4926 -11.1881 -11.1881 -11.1422 -11.1422 -10.9811 -10.9811 -10.9414 -10.9414 1.7683 1.7683 4.3944 4.3944 5.8985 5.8985 8.1670 8.1670 8.8443 8.8443 9.7277 9.7277 10.0048 10.0048 11.4923 11.4923 11.6135 11.6135 12.3046 12.3046 13.4198 13.5172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2412-0.7518 ( 2840 PWs) bands (ev): -31.4283 -31.4283 -31.4283 -31.4283 -12.5185 -12.5185 -12.5185 -12.5185 -11.1907 -11.1907 -11.1907 -11.1907 -10.9569 -10.9569 -10.9569 -10.9569 3.0082 3.0082 3.0082 3.0082 6.8600 6.8600 6.8600 6.8600 9.0912 9.0912 9.0912 9.0912 10.6913 10.6913 10.6913 10.6913 12.2592 12.2592 12.2592 12.2592 12.6373 12.6373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5824 0.5824 0.5824 0.5824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6958 ev ! total energy = -187.70129201 Ry Harris-Foulkes estimate = -187.70129201 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.11309863 Ry hartree contribution = 26.03882754 Ry xc contribution = -45.84013511 Ry ewald contribution = -138.78663107 Ry smearing contrib. (-TS) = -0.00025473 Ry convergence has been achieved in 10 iterations Writing output data file YSi.save init_run : 9.77s CPU 19.90s WALL ( 1 calls) electrons : 122.29s CPU 124.80s WALL ( 1 calls) Called by init_run: wfcinit : 5.64s CPU 6.19s WALL ( 1 calls) potinit : 0.34s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 105.81s CPU 106.79s WALL ( 11 calls) sum_band : 14.52s CPU 14.99s WALL ( 11 calls) v_of_rho : 0.22s CPU 1.05s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.21s CPU 0.64s WALL ( 11 calls) newd : 1.44s CPU 1.56s WALL ( 11 calls) mix_rho : 0.53s CPU 1.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.27s WALL ( 1840 calls) cegterg : 101.90s CPU 102.62s WALL ( 880 calls) Called by sum_band: sum_band:bec : 1.15s CPU 1.53s WALL ( 880 calls) addusdens : 0.36s CPU 0.36s WALL ( 11 calls) Called by *egterg: h_psi : 62.49s CPU 64.21s WALL ( 3810 calls) s_psi : 5.03s CPU 5.22s WALL ( 3810 calls) g_psi : 0.07s CPU 0.10s WALL ( 2850 calls) cdiaghg : 23.01s CPU 22.57s WALL ( 3650 calls) cegterg:over : 6.80s CPU 5.98s WALL ( 2850 calls) cegterg:upda : 0.43s CPU 1.25s WALL ( 2850 calls) cegterg:last : 0.24s CPU 0.54s WALL ( 880 calls) Called by h_psi: h_psi:vloc : 52.00s CPU 53.50s WALL ( 3810 calls) h_psi:vnl : 10.42s CPU 10.57s WALL ( 3810 calls) add_vuspsi : 2.67s CPU 3.87s WALL ( 3810 calls) General routines calbec : 10.22s CPU 8.79s WALL ( 4690 calls) fft : 0.57s CPU 1.36s WALL ( 335 calls) ffts : 0.04s CPU 0.16s WALL ( 88 calls) fftw : 58.96s CPU 59.95s WALL ( 425052 calls) interpolate : 0.08s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 36.51s CPU 37.32s WALL ( 425475 calls) PWSCF : 2m21.02s CPU 3m 8.44s WALL This run was terminated on: 6:41:51 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=