Program PWSCF v.5.1.1 starts on 21Jul2015 at 7: 3:54 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 21 6 880 409 74 Max 35 22 7 885 421 79 Sum 1671 1009 331 42385 19949 3687 bravais-lattice index = 14 lattice parameter (alat) = 10.8773 a.u. unit-cell volume = 606.0753 (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 = 39.0000 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)= 10.877268 celldm(2)= 1.000000 celldm(3)= 0.684677 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.725871 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.725871 0.687831 0.000000 ) a(3) = ( 0.000000 0.000000 0.684677 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.055305 -0.000000 ) b(2) = ( 0.000000 1.453846 -0.000000 ) b(3) = ( 0.000000 0.000000 1.460544 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 Ge 4.00 72.64000 Ge( 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 ) ( -0.3423383 ) 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 ) ( 0.3423383 ) 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 0.2434240), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4868479), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.7302719), wk = 0.0046296 k( 5) = ( 0.0000000 0.2423077 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.2423077 0.2434240), wk = 0.0185185 k( 7) = ( 0.0000000 0.2423077 0.4868479), wk = 0.0185185 k( 8) = ( 0.0000000 0.2423077 -0.7302719), wk = 0.0092593 k( 9) = ( 0.0000000 0.4846153 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.4846153 0.2434240), wk = 0.0185185 k( 11) = ( 0.0000000 0.4846153 0.4868479), wk = 0.0185185 k( 12) = ( 0.0000000 0.4846153 -0.7302719), wk = 0.0092593 k( 13) = ( 0.0000000 -0.7269230 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.7269230 0.2434240), wk = 0.0092593 k( 15) = ( 0.0000000 -0.7269230 0.4868479), wk = 0.0092593 k( 16) = ( 0.0000000 -0.7269230 -0.7302719), wk = 0.0046296 k( 17) = ( 0.1666667 0.1758841 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.1758841 0.2434240), wk = 0.0185185 k( 19) = ( 0.1666667 0.1758841 0.4868479), wk = 0.0185185 k( 20) = ( 0.1666667 0.1758841 -0.7302719), wk = 0.0092593 k( 21) = ( 0.1666667 0.4181918 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.4181918 0.2434240), wk = 0.0185185 k( 23) = ( 0.1666667 0.4181918 0.4868479), wk = 0.0185185 k( 24) = ( 0.1666667 0.4181918 -0.7302719), wk = 0.0092593 k( 25) = ( 0.1666667 0.6604994 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.6604994 0.2434240), wk = 0.0185185 k( 27) = ( 0.1666667 0.6604994 0.4868479), wk = 0.0185185 k( 28) = ( 0.1666667 0.6604994 -0.7302719), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5510389 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5510389 0.2434240), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5510389 0.4868479), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5510389 -0.7302719), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3087312 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3087312 0.2434240), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3087312 0.4868479), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3087312 -0.7302719), wk = 0.0092593 k( 37) = ( 0.1666667 -0.0664235 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.0664235 0.2434240), wk = 0.0185185 k( 39) = ( 0.1666667 -0.0664235 0.4868479), wk = 0.0185185 k( 40) = ( 0.1666667 -0.0664235 -0.7302719), wk = 0.0092593 k( 41) = ( 0.3333333 0.3517682 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.3517682 0.2434240), wk = 0.0185185 k( 43) = ( 0.3333333 0.3517682 0.4868479), wk = 0.0185185 k( 44) = ( 0.3333333 0.3517682 -0.7302719), wk = 0.0092593 k( 45) = ( 0.3333333 0.5940759 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.5940759 0.2434240), wk = 0.0185185 k( 47) = ( 0.3333333 0.5940759 0.4868479), wk = 0.0185185 k( 48) = ( 0.3333333 0.5940759 -0.7302719), wk = 0.0092593 k( 49) = ( 0.3333333 0.8363835 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.8363835 0.2434240), wk = 0.0185185 k( 51) = ( 0.3333333 0.8363835 0.4868479), wk = 0.0185185 k( 52) = ( 0.3333333 0.8363835 -0.7302719), wk = 0.0092593 k( 53) = ( 0.3333333 -0.3751547 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.3751547 0.2434240), wk = 0.0185185 k( 55) = ( 0.3333333 -0.3751547 0.4868479), wk = 0.0185185 k( 56) = ( 0.3333333 -0.3751547 -0.7302719), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1328471 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1328471 0.2434240), wk = 0.0185185 k( 59) = ( 0.3333333 -0.1328471 0.4868479), wk = 0.0185185 k( 60) = ( 0.3333333 -0.1328471 -0.7302719), wk = 0.0092593 k( 61) = ( 0.3333333 0.1094606 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 0.1094606 0.2434240), wk = 0.0185185 k( 63) = ( 0.3333333 0.1094606 0.4868479), wk = 0.0185185 k( 64) = ( 0.3333333 0.1094606 -0.7302719), wk = 0.0092593 k( 65) = ( -0.5000000 -0.5276523 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.5276523 0.2434240), wk = 0.0092593 k( 67) = ( -0.5000000 -0.5276523 0.4868479), wk = 0.0092593 k( 68) = ( -0.5000000 -0.5276523 -0.7302719), wk = 0.0046296 k( 69) = ( -0.5000000 -0.2853447 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 -0.2853447 0.2434240), wk = 0.0185185 k( 71) = ( -0.5000000 -0.2853447 0.4868479), wk = 0.0185185 k( 72) = ( -0.5000000 -0.2853447 -0.7302719), wk = 0.0092593 k( 73) = ( -0.5000000 -0.0430370 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 -0.0430370 0.2434240), wk = 0.0185185 k( 75) = ( -0.5000000 -0.0430370 0.4868479), wk = 0.0185185 k( 76) = ( -0.5000000 -0.0430370 -0.7302719), wk = 0.0092593 k( 77) = ( -0.5000000 -1.2545753 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -1.2545753 0.2434240), wk = 0.0092593 k( 79) = ( -0.5000000 -1.2545753 0.4868479), wk = 0.0092593 k( 80) = ( -0.5000000 -1.2545753 -0.7302719), 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: 42385 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 19949 G-vectors FFT dimensions: ( 45, 45, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 110, 38) NL pseudopotentials 0.08 Mb ( 55, 96) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 885) G-vector shells 0.00 Mb ( 441) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 110, 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) Initial potential from superposition of free atoms starting charge 29.99046, renormalised to 30.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 42.8 secs per-process dynamical memory: 37.1 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 2.8 total cpu time spent up to now is 63.8 secs total energy = -190.85500172 Ry Harris-Foulkes estimate = -190.86673947 Ry estimated scf accuracy < 0.04420646 Ry iteration # 2 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 1.5 total cpu time spent up to now is 72.4 secs total energy = -190.85438822 Ry Harris-Foulkes estimate = -190.85742449 Ry estimated scf accuracy < 0.01247045 Ry iteration # 3 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-05, avg # of iterations = 2.9 total cpu time spent up to now is 82.1 secs total energy = -190.85552633 Ry Harris-Foulkes estimate = -190.85575981 Ry estimated scf accuracy < 0.00205812 Ry iteration # 4 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.86E-06, avg # of iterations = 5.4 total cpu time spent up to now is 93.6 secs total energy = -190.85560006 Ry Harris-Foulkes estimate = -190.85560994 Ry estimated scf accuracy < 0.00043145 Ry iteration # 5 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 3.2 total cpu time spent up to now is 103.1 secs total energy = -190.85561020 Ry Harris-Foulkes estimate = -190.85562581 Ry estimated scf accuracy < 0.00004266 Ry iteration # 6 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.42E-07, avg # of iterations = 2.7 total cpu time spent up to now is 112.9 secs total energy = -190.85561468 Ry Harris-Foulkes estimate = -190.85562488 Ry estimated scf accuracy < 0.00001722 Ry iteration # 7 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.74E-08, avg # of iterations = 2.9 total cpu time spent up to now is 123.0 secs total energy = -190.85561975 Ry Harris-Foulkes estimate = -190.85562093 Ry estimated scf accuracy < 0.00000290 Ry iteration # 8 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.65E-09, avg # of iterations = 2.2 total cpu time spent up to now is 132.2 secs total energy = -190.85562022 Ry Harris-Foulkes estimate = -190.85562023 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-10, avg # of iterations = 2.9 total cpu time spent up to now is 142.1 secs total energy = -190.85562023 Ry Harris-Foulkes estimate = -190.85562023 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.95E-11, avg # of iterations = 3.1 total cpu time spent up to now is 152.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2499 PWs) bands (ev): -31.9955 -31.9955 -31.9440 -31.9440 -13.0782 -13.0782 -12.9032 -12.9032 -11.7258 -11.7258 -11.5858 -11.5858 -11.4971 -11.4971 -11.4061 -11.4061 -0.4866 -0.4866 3.4140 3.4140 7.5586 7.5586 8.4169 8.4169 9.0698 9.0698 9.3753 9.3753 10.6992 10.6992 11.0300 11.0300 11.8675 11.8675 12.9778 12.9780 13.1561 13.2757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2434 ( 2481 PWs) bands (ev): -31.9902 -31.9902 -31.9457 -31.9457 -13.0730 -13.0730 -12.9220 -12.9220 -11.7115 -11.7115 -11.5961 -11.5961 -11.5099 -11.5099 -11.4440 -11.4440 -0.2048 -0.2048 3.4308 3.4308 7.4625 7.4625 7.7728 7.7728 8.3303 8.3303 10.1463 10.1463 10.4019 10.4019 10.4851 10.4851 11.6091 11.6091 12.3384 12.3385 13.1486 13.1487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0823 0.0823 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4868 ( 2495 PWs) bands (ev): -31.9773 -31.9773 -31.9516 -31.9516 -13.0557 -13.0557 -12.9693 -12.9693 -11.6767 -11.6767 -11.6014 -11.6014 -11.5550 -11.5550 -11.5166 -11.5166 0.5962 0.5962 2.9799 2.9799 6.6333 6.6333 8.1405 8.1405 8.2374 8.2374 9.0572 9.0572 9.1774 9.1774 10.1096 10.1096 12.4792 12.4792 12.5919 12.5919 13.6547 13.6547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7303 ( 2490 PWs) bands (ev): -31.9627 -31.9627 -31.9627 -31.9627 -13.0206 -13.0206 -13.0206 -13.0206 -11.6279 -11.6279 -11.6279 -11.6279 -11.5678 -11.5678 -11.5678 -11.5678 1.7819 1.7819 1.7819 1.7819 7.2865 7.2865 7.2865 7.2865 8.4131 8.4131 8.4131 8.4131 9.3261 9.3261 9.3261 9.3261 13.2155 13.2155 13.2155 13.2155 14.1618 14.1618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423-0.0000 ( 2487 PWs) bands (ev): -31.9923 -31.9923 -31.9458 -31.9458 -13.0732 -13.0732 -12.9201 -12.9201 -11.7179 -11.7179 -11.5924 -11.5924 -11.5172 -11.5172 -11.4122 -11.4122 -0.2950 -0.2950 3.5555 3.5555 6.8718 6.8718 8.6318 8.6318 8.8328 8.8328 9.1628 9.1628 10.7242 10.7242 11.2781 11.2781 11.5145 11.5145 11.9289 11.9289 12.9215 12.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423 0.2434 ( 2483 PWs) bands (ev): -31.9874 -31.9874 -31.9471 -31.9471 -13.0692 -13.0692 -12.9371 -12.9371 -11.7065 -11.7065 -11.6001 -11.6001 -11.5335 -11.5335 -11.4439 -11.4439 -0.0372 -0.0372 3.5113 3.5113 7.0550 7.0550 7.5922 7.5922 8.5188 8.5188 9.2429 9.2429 10.3897 10.3897 11.0087 11.0087 12.0197 12.0197 12.3021 12.3021 13.4089 13.4089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1804 0.1804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2423 0.4868 ( 2489 PWs) bands (ev): -31.9754 -31.9754 -31.9522 -31.9522 -13.0554 -13.0554 -12.9796 -12.9796 -11.6815 -11.6815 -11.6021 -11.6021 -11.5783 -11.5783 -11.5059 -11.5059 0.6986 0.6986 2.9535 2.9535 6.7477 6.7477 7.8023 7.8023 8.1181 8.1181 8.8735 8.8735 9.4088 9.4088 10.2248 10.2248 12.9945 12.9945 13.0531 13.0531 13.4288 13.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423-0.7303 ( 2494 PWs) bands (ev): -31.9620 -31.9620 -31.9620 -31.9620 -13.0270 -13.0270 -13.0236 -13.0236 -11.6489 -11.6489 -11.6396 -11.6396 -11.5617 -11.5617 -11.5570 -11.5570 1.7963 1.7963 1.7989 1.7989 7.2833 7.2833 7.2912 7.2912 8.3579 8.3579 8.3729 8.3729 9.4689 9.4689 9.4932 9.4932 13.1666 13.1666 13.1859 13.1859 14.0091 14.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4846-0.0000 ( 2500 PWs) bands (ev): -31.9849 -31.9849 -31.9506 -31.9506 -13.0600 -13.0600 -12.9582 -12.9582 -11.7038 -11.7038 -11.6119 -11.6119 -11.5431 -11.5431 -11.4276 -11.4276 0.1154 0.1154 3.8653 3.8653 6.2427 6.2427 7.9344 7.9344 8.3769 8.3769 8.6952 8.6952 10.8492 10.8492 11.2896 11.2896 11.8046 11.8046 12.0946 12.0946 12.5203 12.5203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4846 0.2434 ( 2498 PWs) bands (ev): -31.9808 -31.9808 -31.9511 -31.9511 -13.0590 -13.0590 -12.9707 -12.9707 -11.7021 -11.7021 -11.6096 -11.6096 -11.5639 -11.5639 -11.4513 -11.4513 0.3192 0.3192 3.6615 3.6615 6.4817 6.4817 7.6277 7.6277 8.1255 8.1255 8.5914 8.5914 10.2793 10.2793 11.1166 11.1166 12.4542 12.4542 12.5811 12.5812 13.0071 13.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4846 0.4868 ( 2487 PWs) bands (ev): -31.9709 -31.9709 -31.9538 -31.9538 -13.0532 -13.0532 -13.0022 -13.0022 -11.6967 -11.6967 -11.6238 -11.6238 -11.5824 -11.5824 -11.4999 -11.4999 0.9117 0.9117 2.8930 2.8930 6.9122 6.9122 7.5516 7.5516 7.8256 7.8256 8.6236 8.6236 9.6566 9.6566 10.3859 10.3859 13.0004 13.0004 13.0955 13.0956 13.8147 13.8148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2254 0.2254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4846-0.7303 ( 2494 PWs) bands (ev): -31.9606 -31.9606 -31.9606 -31.9606 -13.0366 -13.0366 -13.0332 -13.0332 -11.6761 -11.6761 -11.6680 -11.6680 -11.5489 -11.5489 -11.5453 -11.5453 1.8282 1.8282 1.8302 1.8302 7.2907 7.2907 7.3030 7.3030 8.2630 8.2630 8.2725 8.2725 9.7596 9.7596 9.7840 9.7840 13.0649 13.0649 13.0781 13.0781 14.0461 14.0479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7269 0.0000 ( 2496 PWs) bands (ev): -31.9801 -31.9801 -31.9539 -31.9539 -13.0493 -13.0493 -12.9819 -12.9819 -11.6965 -11.6965 -11.6303 -11.6303 -11.5432 -11.5432 -11.4384 -11.4384 0.3370 0.3370 4.0397 4.0397 6.0902 6.0902 7.3968 7.3968 8.1638 8.1638 8.4844 8.4844 10.5781 10.5781 11.4867 11.4867 11.8254 11.8254 12.5651 12.5651 12.7980 12.7980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7269 0.2434 ( 2502 PWs) bands (ev): -31.9766 -31.9766 -31.9539 -31.9539 -13.0503 -13.0503 -12.9915 -12.9915 -11.7024 -11.7024 -11.6225 -11.6225 -11.5639 -11.5639 -11.4584 -11.4584 0.5102 0.5102 3.7269 3.7269 6.3289 6.3289 7.6252 7.6252 7.8074 7.8074 8.3806 8.3806 10.1987 10.1987 11.1212 11.1212 12.4177 12.4177 12.5705 12.5705 13.0243 13.0244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7269 0.4868 ( 2492 PWs) bands (ev): -31.9683 -31.9683 -31.9551 -31.9551 -13.0501 -13.0501 -13.0158 -13.0158 -11.7058 -11.7058 -11.6390 -11.6390 -11.5745 -11.5745 -11.5003 -11.5003 1.0236 1.0236 2.8572 2.8572 6.9321 6.9321 7.6123 7.6123 7.6568 7.6568 8.5284 8.5284 9.6615 9.6615 10.4356 10.4356 13.0309 13.0309 13.1723 13.1723 13.4532 13.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7269-0.7303 ( 2504 PWs) bands (ev): -31.9600 -31.9600 -31.9600 -31.9600 -13.0397 -13.0397 -13.0397 -13.0397 -11.6847 -11.6847 -11.6847 -11.6847 -11.5421 -11.5421 -11.5421 -11.5421 1.8453 1.8453 1.8453 1.8453 7.3116 7.3116 7.3116 7.3116 8.2078 8.2078 8.2078 8.2078 9.8751 9.8751 9.8751 9.8751 13.6139 13.6139 13.6140 13.6141 13.7871 13.7872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1759-0.0000 ( 2487 PWs) bands (ev): -31.9923 -31.9923 -31.9458 -31.9458 -13.0732 -13.0732 -12.9201 -12.9201 -11.7179 -11.7179 -11.5924 -11.5924 -11.5172 -11.5172 -11.4122 -11.4122 -0.2950 -0.2950 3.5555 3.5555 6.8718 6.8718 8.6318 8.6318 8.8328 8.8328 9.1628 9.1628 10.7242 10.7242 11.2781 11.2781 11.5145 11.5145 11.9289 11.9289 12.9215 12.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1759 0.2434 ( 2483 PWs) bands (ev): -31.9874 -31.9874 -31.9471 -31.9471 -13.0692 -13.0692 -12.9371 -12.9371 -11.7065 -11.7065 -11.6001 -11.6001 -11.5335 -11.5335 -11.4439 -11.4439 -0.0372 -0.0372 3.5113 3.5113 7.0550 7.0550 7.5922 7.5922 8.5188 8.5188 9.2429 9.2429 10.3897 10.3897 11.0087 11.0087 12.0197 12.0197 12.3021 12.3021 13.4089 13.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1804 0.1804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1759 0.4868 ( 2489 PWs) bands (ev): -31.9754 -31.9754 -31.9522 -31.9522 -13.0554 -13.0554 -12.9796 -12.9796 -11.6815 -11.6815 -11.6021 -11.6021 -11.5783 -11.5783 -11.5059 -11.5059 0.6986 0.6986 2.9535 2.9535 6.7477 6.7477 7.8023 7.8023 8.1181 8.1181 8.8735 8.8735 9.4088 9.4088 10.2248 10.2248 12.9945 12.9945 13.0531 13.0531 13.4288 13.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1759-0.7303 ( 2494 PWs) bands (ev): -31.9620 -31.9620 -31.9620 -31.9620 -13.0270 -13.0270 -13.0236 -13.0236 -11.6489 -11.6489 -11.6396 -11.6396 -11.5617 -11.5617 -11.5570 -11.5570 1.7963 1.7963 1.7989 1.7989 7.2833 7.2833 7.2912 7.2912 8.3579 8.3579 8.3729 8.3729 9.4689 9.4689 9.4932 9.4932 13.1666 13.1666 13.1859 13.1859 14.0091 14.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4182-0.0000 ( 2492 PWs) bands (ev): -31.9871 -31.9871 -31.9482 -31.9482 -13.0671 -13.0671 -12.9504 -12.9504 -11.7104 -11.7104 -11.6120 -11.6120 -11.5447 -11.5447 -11.4176 -11.4176 0.0705 0.0705 3.9941 3.9941 5.9488 5.9488 8.1639 8.1639 8.4217 8.4217 8.6706 8.6706 10.9650 10.9650 11.2542 11.2542 11.6781 11.6781 12.3646 12.3646 12.5239 12.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4182 0.2434 ( 2500 PWs) bands (ev): -31.9827 -31.9827 -31.9492 -31.9492 -13.0647 -13.0647 -12.9637 -12.9637 -11.7032 -11.7032 -11.6160 -11.6160 -11.5600 -11.5600 -11.4470 -11.4470 0.2752 0.2752 3.7298 3.7298 6.2778 6.2778 7.7121 7.7121 8.3894 8.3894 8.4856 8.4856 10.3742 10.3742 10.9899 10.9899 12.5090 12.5090 12.8701 12.8701 12.8894 12.8894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4061 0.4061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4182 0.4868 ( 2493 PWs) bands (ev): -31.9721 -31.9721 -31.9527 -31.9527 -13.0556 -13.0556 -12.9973 -12.9973 -11.6899 -11.6899 -11.6148 -11.6148 -11.5931 -11.5931 -11.5067 -11.5067 0.8701 0.8701 2.8837 2.8837 7.1370 7.1370 7.2986 7.2986 8.0236 8.0236 8.5979 8.5979 9.7644 9.7644 10.2974 10.2974 12.7267 12.7267 13.4687 13.4687 13.7459 13.7460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4182-0.7303 ( 2476 PWs) bands (ev): -31.9606 -31.9606 -31.9606 -31.9606 -13.0358 -13.0358 -13.0307 -13.0307 -11.6815 -11.6815 -11.6217 -11.6217 -11.5960 -11.5960 -11.5420 -11.5420 1.7930 1.7930 1.7959 1.7959 7.4843 7.4843 7.5218 7.5218 8.1530 8.1530 8.1613 8.1613 9.7630 9.7630 9.8045 9.8045 12.8020 12.8020 12.8232 12.8232 14.2727 14.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6605-0.0000 ( 2514 PWs) bands (ev): -31.9802 -31.9802 -31.9539 -31.9539 -13.0497 -13.0497 -12.9815 -12.9815 -11.6949 -11.6949 -11.6322 -11.6322 -11.5435 -11.5435 -11.4378 -11.4378 0.3350 0.3350 4.1020 4.1020 5.8374 5.8374 7.6874 7.6874 8.1590 8.1590 8.4848 8.4848 10.6655 10.6655 11.5745 11.5745 11.7778 11.7778 12.2672 12.2672 12.3088 12.3088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6605 0.2434 ( 2505 PWs) bands (ev): -31.9766 -31.9766 -31.9539 -31.9539 -13.0505 -13.0505 -12.9914 -12.9914 -11.7006 -11.7006 -11.6279 -11.6279 -11.5593 -11.5593 -11.4594 -11.4594 0.5083 0.5083 3.7606 3.7606 6.1370 6.1370 7.6713 7.6713 8.0376 8.0376 8.3616 8.3616 10.2541 10.2541 11.1119 11.1119 12.1459 12.1459 12.3252 12.3252 13.1688 13.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6605 0.4868 ( 2487 PWs) bands (ev): -31.9682 -31.9682 -31.9551 -31.9551 -13.0501 -13.0501 -13.0158 -13.0158 -11.7085 -11.7085 -11.6323 -11.6323 -11.5793 -11.5793 -11.4996 -11.4996 1.0222 1.0222 2.8652 2.8652 6.8674 6.8674 7.3576 7.3576 7.9755 7.9755 8.5290 8.5290 9.8549 9.8549 10.4069 10.4069 12.6045 12.6045 12.8860 12.8860 13.7321 13.7321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0585 0.0585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6605-0.7303 ( 2490 PWs) bands (ev): -31.9599 -31.9599 -31.9599 -31.9599 -13.0412 -13.0412 -13.0381 -13.0381 -11.7094 -11.7094 -11.6464 -11.6464 -11.5793 -11.5793 -11.5186 -11.5186 1.8407 1.8407 1.8510 1.8510 7.2577 7.2577 7.3002 7.3002 8.2148 8.2148 8.2172 8.2172 9.9911 9.9911 10.0127 10.0127 13.1946 13.1947 13.2310 13.2310 13.7397 13.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5510 0.0000 ( 2499 PWs) bands (ev): -31.9791 -31.9791 -31.9563 -31.9563 -13.0415 -13.0415 -12.9780 -12.9780 -11.6868 -11.6868 -11.6164 -11.6164 -11.5367 -11.5367 -11.4501 -11.4501 0.2062 0.2062 3.6986 3.6986 6.5301 6.5301 7.8885 7.8885 8.2940 8.2940 8.7515 8.7515 10.8862 10.8862 11.0053 11.0053 11.2903 11.2903 12.4033 12.4033 12.6226 12.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5510 0.2434 ( 2501 PWs) bands (ev): -31.9758 -31.9758 -31.9561 -31.9561 -13.0437 -13.0437 -12.9886 -12.9886 -11.6966 -11.6966 -11.6118 -11.6118 -11.5560 -11.5560 -11.4637 -11.4637 0.4089 0.4089 3.5654 3.5654 6.7241 6.7241 7.3196 7.3196 8.1421 8.1421 8.7061 8.7061 10.1910 10.1910 11.2219 11.2219 11.9276 11.9276 12.5018 12.5018 12.9738 12.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5510 0.4868 ( 2493 PWs) bands (ev): -31.9681 -31.9681 -31.9567 -31.9567 -13.0462 -13.0462 -13.0143 -13.0143 -11.7095 -11.7095 -11.6358 -11.6358 -11.5639 -11.5639 -11.4901 -11.4901 0.9974 0.9974 2.9192 2.9192 6.7136 6.7136 7.1768 7.1768 8.0642 8.0642 8.6749 8.6749 9.7535 9.7535 10.6406 10.6406 12.1333 12.1333 13.1132 13.1132 13.7989 13.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5510-0.7303 ( 2500 PWs) bands (ev): -31.9606 -31.9606 -31.9606 -31.9606 -13.0383 -13.0383 -13.0379 -13.0379 -11.7092 -11.7092 -11.6647 -11.6647 -11.5526 -11.5526 -11.5060 -11.5060 1.8965 1.8965 1.9092 1.9092 6.9191 6.9191 6.9409 6.9409 8.3984 8.3984 8.3994 8.3994 10.0310 10.0310 10.0345 10.0345 12.5271 12.5271 12.5485 12.5485 14.5145 14.5241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3087 0.0000 ( 2502 PWs) bands (ev): -31.9862 -31.9862 -31.9520 -31.9520 -13.0535 -13.0535 -12.9414 -12.9414 -11.6926 -11.6926 -11.5906 -11.5906 -11.5218 -11.5218 -11.4411 -11.4411 -0.1578 -0.1578 3.3360 3.3360 7.3433 7.3433 8.2966 8.2966 8.7185 8.7185 9.3113 9.3113 10.8632 10.8632 11.0306 11.0306 11.5223 11.5223 12.3031 12.3031 12.3678 12.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3087 0.2434 ( 2490 PWs) bands (ev): -31.9821 -31.9821 -31.9525 -31.9525 -13.0535 -13.0535 -12.9566 -12.9566 -11.6949 -11.6949 -11.5876 -11.5876 -11.5498 -11.5498 -11.4540 -11.4540 0.0938 0.0938 3.3744 3.3744 7.0237 7.0237 7.8018 7.8018 8.3252 8.3252 9.3318 9.3318 10.2064 10.2064 11.3641 11.3641 11.7696 11.7696 12.1985 12.1985 13.0462 13.0462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3087 0.4868 ( 2490 PWs) bands (ev): -31.9723 -31.9723 -31.9552 -31.9552 -13.0494 -13.0494 -12.9937 -12.9937 -11.6982 -11.6982 -11.6190 -11.6190 -11.5618 -11.5618 -11.4830 -11.4830 0.8150 0.8150 2.9954 2.9954 6.2896 6.2896 7.7309 7.7309 8.2057 8.2057 8.9665 8.9665 9.5035 9.5035 10.5433 10.5433 12.3693 12.3693 13.1993 13.1993 13.3360 13.3360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3087-0.7303 ( 2486 PWs) bands (ev): -31.9620 -31.9620 -31.9620 -31.9620 -13.0314 -13.0314 -13.0296 -13.0296 -11.6859 -11.6859 -11.6659 -11.6659 -11.5345 -11.5345 -11.5111 -11.5111 1.8926 1.8926 1.9003 1.9003 6.8197 6.8197 6.8264 6.8264 8.5142 8.5142 8.5149 8.5149 9.8274 9.8274 9.8277 9.8277 12.7303 12.7303 12.7431 12.7431 14.0390 14.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0664-0.0000 ( 2494 PWs) bands (ev): -31.9921 -31.9921 -31.9474 -31.9474 -13.0670 -13.0670 -12.9154 -12.9154 -11.7098 -11.7098 -11.5839 -11.5839 -11.5012 -11.5012 -11.4246 -11.4246 -0.3978 -0.3978 3.2838 3.2838 7.7170 7.7170 8.4817 8.4817 9.0027 9.0027 9.4138 9.4138 10.5382 10.5382 11.1487 11.1487 11.9475 11.9475 12.4907 12.4907 12.6726 12.6726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0664 0.2434 ( 2478 PWs) bands (ev): -31.9872 -31.9872 -31.9486 -31.9486 -13.0642 -13.0642 -12.9334 -12.9334 -11.7030 -11.7030 -11.5875 -11.5875 -11.5256 -11.5256 -11.4471 -11.4471 -0.1210 -0.1210 3.3500 3.3500 7.1346 7.1346 8.1736 8.1736 8.4119 8.4119 9.9474 9.9474 10.2407 10.2407 10.9142 10.9142 11.4000 11.4000 12.5178 12.5178 12.5755 12.5755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0664 0.4868 ( 2481 PWs) bands (ev): -31.9756 -31.9756 -31.9532 -31.9532 -13.0527 -13.0527 -12.9778 -12.9778 -11.6891 -11.6891 -11.5922 -11.5922 -11.5750 -11.5750 -11.4895 -11.4895 0.6687 0.6687 3.0102 3.0102 6.3082 6.3082 8.1040 8.1040 8.3290 8.3290 9.1402 9.1402 9.2345 9.2345 10.2922 10.2922 12.3587 12.3587 12.8099 12.8099 12.8474 12.8475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0664-0.7303 ( 2482 PWs) bands (ev): -31.9626 -31.9626 -31.9626 -31.9626 -13.0241 -13.0241 -13.0241 -13.0241 -11.6567 -11.6567 -11.6567 -11.6567 -11.5356 -11.5356 -11.5356 -11.5356 1.8428 1.8428 1.8428 1.8428 6.9819 6.9819 6.9819 6.9819 8.5033 8.5033 8.5033 8.5033 9.5548 9.5548 9.5548 9.5548 13.4628 13.4628 13.4633 13.4645 13.5246 13.5246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3518-0.0000 ( 2500 PWs) bands (ev): -31.9849 -31.9849 -31.9506 -31.9506 -13.0600 -13.0600 -12.9582 -12.9582 -11.7038 -11.7038 -11.6119 -11.6119 -11.5431 -11.5431 -11.4276 -11.4276 0.1154 0.1154 3.8653 3.8653 6.2427 6.2427 7.9344 7.9344 8.3769 8.3769 8.6952 8.6952 10.8492 10.8492 11.2896 11.2896 11.8046 11.8046 12.0946 12.0946 12.5203 12.5203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3518 0.2434 ( 2498 PWs) bands (ev): -31.9808 -31.9808 -31.9511 -31.9511 -13.0590 -13.0590 -12.9707 -12.9707 -11.7021 -11.7021 -11.6096 -11.6096 -11.5639 -11.5639 -11.4513 -11.4513 0.3192 0.3192 3.6615 3.6615 6.4817 6.4817 7.6277 7.6277 8.1255 8.1255 8.5914 8.5914 10.2793 10.2793 11.1166 11.1166 12.4542 12.4542 12.5811 12.5812 13.0071 13.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3518 0.4868 ( 2487 PWs) bands (ev): -31.9709 -31.9709 -31.9538 -31.9538 -13.0532 -13.0532 -13.0022 -13.0022 -11.6967 -11.6967 -11.6238 -11.6238 -11.5824 -11.5824 -11.4999 -11.4999 0.9117 0.9117 2.8930 2.8930 6.9122 6.9122 7.5516 7.5516 7.8256 7.8256 8.6236 8.6236 9.6566 9.6566 10.3859 10.3859 13.0004 13.0004 13.0956 13.0956 13.8148 13.8152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2253 0.2253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3518-0.7303 ( 2494 PWs) bands (ev): -31.9606 -31.9606 -31.9606 -31.9606 -13.0366 -13.0366 -13.0332 -13.0332 -11.6761 -11.6761 -11.6680 -11.6680 -11.5489 -11.5489 -11.5453 -11.5453 1.8282 1.8282 1.8302 1.8302 7.2907 7.2907 7.3030 7.3030 8.2630 8.2630 8.2725 8.2725 9.7596 9.7596 9.7840 9.7840 13.0649 13.0649 13.0781 13.0781 14.0464 14.0467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5941-0.0000 ( 2514 PWs) bands (ev): -31.9802 -31.9802 -31.9539 -31.9539 -13.0497 -13.0497 -12.9815 -12.9815 -11.6949 -11.6949 -11.6322 -11.6322 -11.5435 -11.5435 -11.4378 -11.4378 0.3350 0.3350 4.1020 4.1020 5.8374 5.8374 7.6874 7.6874 8.1590 8.1590 8.4848 8.4848 10.6655 10.6655 11.5745 11.5745 11.7778 11.7778 12.2672 12.2672 12.3089 12.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5941 0.2434 ( 2505 PWs) bands (ev): -31.9766 -31.9766 -31.9539 -31.9539 -13.0505 -13.0505 -12.9914 -12.9914 -11.7006 -11.7006 -11.6279 -11.6279 -11.5593 -11.5593 -11.4594 -11.4594 0.5083 0.5083 3.7606 3.7606 6.1370 6.1370 7.6713 7.6713 8.0376 8.0376 8.3616 8.3616 10.2541 10.2541 11.1119 11.1119 12.1459 12.1459 12.3252 12.3252 13.1688 13.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5941 0.4868 ( 2487 PWs) bands (ev): -31.9682 -31.9682 -31.9551 -31.9551 -13.0501 -13.0501 -13.0158 -13.0158 -11.7085 -11.7085 -11.6323 -11.6323 -11.5793 -11.5793 -11.4996 -11.4996 1.0222 1.0222 2.8652 2.8652 6.8674 6.8674 7.3576 7.3576 7.9755 7.9755 8.5290 8.5290 9.8549 9.8549 10.4069 10.4069 12.6045 12.6045 12.8860 12.8860 13.7321 13.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0585 0.0585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5941-0.7303 ( 2490 PWs) bands (ev): -31.9599 -31.9599 -31.9599 -31.9599 -13.0412 -13.0412 -13.0381 -13.0381 -11.7094 -11.7094 -11.6464 -11.6464 -11.5793 -11.5793 -11.5186 -11.5186 1.8407 1.8407 1.8510 1.8510 7.2577 7.2577 7.3002 7.3002 8.2148 8.2148 8.2172 8.2172 9.9911 9.9911 10.0127 10.0127 13.1947 13.1948 13.2310 13.2310 13.7398 13.7489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8364-0.0000 ( 2518 PWs) bands (ev): -31.9747 -31.9747 -31.9608 -31.9608 -13.0254 -13.0254 -12.9947 -12.9947 -11.6745 -11.6745 -11.6230 -11.6230 -11.5308 -11.5308 -11.4635 -11.4635 0.2521 0.2521 3.6463 3.6463 6.4495 6.4495 8.2229 8.2229 8.3682 8.3682 8.6386 8.6386 10.7489 10.7489 10.9315 10.9315 10.9996 10.9996 12.4498 12.4499 12.5779 12.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8364 0.2434 ( 2502 PWs) bands (ev): -31.9720 -31.9720 -31.9599 -31.9599 -13.0299 -13.0299 -13.0036 -13.0036 -11.6916 -11.6916 -11.6201 -11.6201 -11.5436 -11.5436 -11.4734 -11.4734 0.4544 0.4544 3.5351 3.5351 6.6523 6.6523 7.2760 7.2760 8.3085 8.3085 8.7750 8.7750 10.1572 10.1572 11.3240 11.3240 11.5615 11.5615 12.2228 12.2228 12.9350 12.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8364 0.4868 ( 2486 PWs) bands (ev): -31.9658 -31.9658 -31.9589 -31.9589 -13.0391 -13.0391 -13.0241 -13.0241 -11.7157 -11.7157 -11.6404 -11.6404 -11.5548 -11.5548 -11.4867 -11.4867 1.0415 1.0415 2.9369 2.9369 6.6396 6.6396 6.9320 6.9320 8.2073 8.2073 8.6937 8.6937 10.0453 10.0453 10.8156 10.8156 11.5627 11.5627 12.8180 12.8180 13.7671 13.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8364-0.7303 ( 2486 PWs) bands (ev): -31.9606 -31.9606 -31.9606 -31.9606 -13.0403 -13.0403 -13.0391 -13.0391 -11.7242 -11.7242 -11.6586 -11.6586 -11.5567 -11.5567 -11.4900 -11.4900 1.9327 1.9327 1.9512 1.9512 6.7390 6.7390 6.7745 6.7745 8.4357 8.4357 8.4417 8.4417 10.3609 10.3609 10.3713 10.3713 11.9666 11.9666 11.9987 11.9987 14.6514 14.6582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6459 0.6459 0.4599 0.4599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3752 0.0000 ( 2490 PWs) bands (ev): -31.9757 -31.9757 -31.9624 -31.9624 -13.0194 -13.0194 -12.9773 -12.9773 -11.6545 -11.6545 -11.5990 -11.5990 -11.5217 -11.5217 -11.4774 -11.4774 -0.0080 -0.0080 3.1303 3.1303 7.6951 7.6951 8.2314 8.2314 8.6134 8.6134 9.6179 9.6179 10.3477 10.3477 10.6927 10.6927 11.7170 11.7170 11.9875 11.9875 12.5570 12.5570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8275 0.8275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3752 0.2434 ( 2508 PWs) bands (ev): -31.9731 -31.9731 -31.9616 -31.9616 -13.0252 -13.0252 -12.9886 -12.9886 -11.6776 -11.6776 -11.5987 -11.5987 -11.5403 -11.5403 -11.4722 -11.4722 0.2368 0.2368 3.2312 3.2312 7.0168 7.0168 7.7671 7.7671 8.3323 8.3323 9.5890 9.5890 10.0012 10.0012 11.4250 11.4250 11.7670 11.7670 12.2642 12.2642 12.6098 12.6098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3752 0.4868 ( 2486 PWs) bands (ev): -31.9670 -31.9670 -31.9604 -31.9604 -13.0363 -13.0363 -13.0149 -13.0149 -11.7069 -11.7069 -11.6460 -11.6460 -11.5291 -11.5291 -11.4743 -11.4743 0.9425 0.9425 3.0333 3.0333 5.9659 5.9659 7.3516 7.3516 8.4237 8.4237 9.0739 9.0739 9.9008 9.9008 11.0151 11.0151 11.5339 11.5339 12.5571 12.5571 13.1950 13.1950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3752-0.7303 ( 2474 PWs) bands (ev): -31.9619 -31.9619 -31.9619 -31.9619 -13.0358 -13.0358 -13.0355 -13.0355 -11.7136 -11.7136 -11.6783 -11.6783 -11.5166 -11.5166 -11.4791 -11.4791 1.9984 1.9984 2.0122 2.0122 6.4102 6.4102 6.4290 6.4290 8.6279 8.6279 8.6386 8.6386 10.5137 10.5137 10.5313 10.5313 11.5853 11.5853 11.6005 11.6005 14.1373 14.1439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1328 0.0000 ( 2486 PWs) bands (ev): -31.9826 -31.9826 -31.9568 -31.9568 -13.0360 -13.0360 -12.9484 -12.9484 -11.6665 -11.6665 -11.5849 -11.5849 -11.5108 -11.5108 -11.4667 -11.4667 -0.2037 -0.2037 3.0193 3.0193 8.0918 8.0918 8.6234 8.6234 8.8777 8.8777 9.2862 9.2862 10.2497 10.2497 11.4759 11.4759 12.0042 12.0042 12.2186 12.2186 12.4225 12.4225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1328 0.2434 ( 2491 PWs) bands (ev): -31.9791 -31.9791 -31.9568 -31.9568 -13.0392 -13.0392 -12.9634 -12.9634 -11.6808 -11.6808 -11.5806 -11.5806 -11.5446 -11.5446 -11.4608 -11.4608 0.0622 0.0622 3.1664 3.1664 6.9454 6.9454 8.3385 8.3385 8.5916 8.5916 9.6542 9.6542 10.4704 10.4704 11.0923 11.0923 11.4822 11.4822 11.8848 11.8848 12.6874 12.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1328 0.4868 ( 2491 PWs) bands (ev): -31.9709 -31.9709 -31.9579 -31.9579 -13.0427 -13.0427 -12.9989 -12.9989 -11.7001 -11.7001 -11.6358 -11.6358 -11.5315 -11.5315 -11.4704 -11.4704 0.8267 0.8267 3.0641 3.0641 5.8324 5.8324 7.7210 7.7210 8.5413 8.5413 9.3354 9.3354 9.5879 9.5879 10.6167 10.6167 11.9705 11.9705 12.7140 12.7140 12.8355 12.8355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1328-0.7303 ( 2470 PWs) bands (ev): -31.9626 -31.9626 -31.9626 -31.9626 -13.0312 -13.0312 -13.0312 -13.0312 -11.6884 -11.6884 -11.6884 -11.6884 -11.4970 -11.4970 -11.4970 -11.4970 1.9755 1.9755 1.9755 1.9755 6.4622 6.4622 6.4622 6.4622 8.7107 8.7107 8.7107 8.7107 10.0164 10.0164 10.0164 10.0164 12.6611 12.6611 12.6611 12.6611 13.2388 13.2388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1095-0.0000 ( 2502 PWs) bands (ev): -31.9862 -31.9862 -31.9520 -31.9520 -13.0535 -13.0535 -12.9414 -12.9414 -11.6926 -11.6926 -11.5906 -11.5906 -11.5218 -11.5218 -11.4411 -11.4411 -0.1578 -0.1578 3.3360 3.3360 7.3433 7.3433 8.2966 8.2966 8.7185 8.7185 9.3113 9.3113 10.8632 10.8632 11.0306 11.0306 11.5223 11.5223 12.3031 12.3031 12.3678 12.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1095 0.2434 ( 2490 PWs) bands (ev): -31.9821 -31.9821 -31.9525 -31.9525 -13.0535 -13.0535 -12.9566 -12.9566 -11.6949 -11.6949 -11.5876 -11.5876 -11.5498 -11.5498 -11.4540 -11.4540 0.0938 0.0938 3.3744 3.3744 7.0237 7.0237 7.8018 7.8018 8.3252 8.3252 9.3318 9.3318 10.2064 10.2064 11.3641 11.3641 11.7696 11.7696 12.1985 12.1985 13.0462 13.0462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1095 0.4868 ( 2490 PWs) bands (ev): -31.9723 -31.9723 -31.9552 -31.9552 -13.0494 -13.0494 -12.9937 -12.9937 -11.6982 -11.6982 -11.6190 -11.6190 -11.5618 -11.5618 -11.4830 -11.4830 0.8150 0.8150 2.9954 2.9954 6.2896 6.2896 7.7309 7.7309 8.2057 8.2057 8.9665 8.9665 9.5035 9.5035 10.5433 10.5433 12.3693 12.3693 13.1992 13.1993 13.3360 13.3360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1095-0.7303 ( 2486 PWs) bands (ev): -31.9620 -31.9620 -31.9620 -31.9620 -13.0314 -13.0314 -13.0296 -13.0296 -11.6859 -11.6859 -11.6659 -11.6659 -11.5345 -11.5345 -11.5111 -11.5111 1.8926 1.8926 1.9003 1.9003 6.8197 6.8197 6.8264 6.8264 8.5142 8.5142 8.5149 8.5149 9.8274 9.8274 9.8277 9.8277 12.7303 12.7303 12.7431 12.7431 14.0409 14.0445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5277 0.0000 ( 2496 PWs) bands (ev): -31.9801 -31.9801 -31.9539 -31.9539 -13.0493 -13.0493 -12.9819 -12.9819 -11.6965 -11.6965 -11.6303 -11.6303 -11.5432 -11.5432 -11.4384 -11.4384 0.3370 0.3370 4.0397 4.0397 6.0902 6.0902 7.3968 7.3968 8.1638 8.1638 8.4844 8.4844 10.5781 10.5781 11.4867 11.4867 11.8254 11.8254 12.5651 12.5651 12.7980 12.7980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5277 0.2434 ( 2502 PWs) bands (ev): -31.9766 -31.9766 -31.9539 -31.9539 -13.0503 -13.0503 -12.9915 -12.9915 -11.7024 -11.7024 -11.6225 -11.6225 -11.5639 -11.5639 -11.4584 -11.4584 0.5102 0.5102 3.7269 3.7269 6.3289 6.3289 7.6253 7.6253 7.8074 7.8074 8.3806 8.3806 10.1987 10.1987 11.1212 11.1212 12.4177 12.4177 12.5705 12.5705 13.0243 13.0244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5277 0.4868 ( 2492 PWs) bands (ev): -31.9683 -31.9683 -31.9551 -31.9551 -13.0501 -13.0501 -13.0158 -13.0158 -11.7058 -11.7058 -11.6390 -11.6390 -11.5745 -11.5745 -11.5003 -11.5003 1.0236 1.0236 2.8572 2.8572 6.9321 6.9321 7.6123 7.6123 7.6568 7.6568 8.5284 8.5284 9.6615 9.6615 10.4356 10.4356 13.0309 13.0309 13.1723 13.1723 13.4532 13.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5277-0.7303 ( 2504 PWs) bands (ev): -31.9600 -31.9600 -31.9600 -31.9600 -13.0397 -13.0397 -13.0397 -13.0397 -11.6847 -11.6847 -11.6847 -11.6847 -11.5421 -11.5421 -11.5421 -11.5421 1.8453 1.8453 1.8453 1.8453 7.3116 7.3116 7.3116 7.3116 8.2078 8.2078 8.2078 8.2078 9.8751 9.8751 9.8751 9.8751 13.6139 13.6139 13.6141 13.6141 13.7871 13.7871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2853 0.0000 ( 2499 PWs) bands (ev): -31.9791 -31.9791 -31.9563 -31.9563 -13.0415 -13.0415 -12.9780 -12.9780 -11.6868 -11.6868 -11.6164 -11.6164 -11.5367 -11.5367 -11.4501 -11.4501 0.2062 0.2062 3.6986 3.6986 6.5301 6.5301 7.8885 7.8885 8.2940 8.2940 8.7515 8.7515 10.8862 10.8862 11.0053 11.0053 11.2903 11.2903 12.4033 12.4033 12.6226 12.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2853 0.2434 ( 2501 PWs) bands (ev): -31.9758 -31.9758 -31.9561 -31.9561 -13.0437 -13.0437 -12.9886 -12.9886 -11.6966 -11.6966 -11.6118 -11.6118 -11.5560 -11.5560 -11.4637 -11.4637 0.4089 0.4089 3.5654 3.5654 6.7241 6.7241 7.3196 7.3196 8.1421 8.1421 8.7061 8.7061 10.1910 10.1910 11.2219 11.2219 11.9276 11.9276 12.5018 12.5018 12.9738 12.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2853 0.4868 ( 2493 PWs) bands (ev): -31.9681 -31.9681 -31.9567 -31.9567 -13.0462 -13.0462 -13.0143 -13.0143 -11.7095 -11.7095 -11.6358 -11.6358 -11.5639 -11.5639 -11.4901 -11.4901 0.9974 0.9974 2.9192 2.9192 6.7136 6.7136 7.1768 7.1768 8.0642 8.0642 8.6749 8.6749 9.7535 9.7535 10.6406 10.6406 12.1333 12.1333 13.1132 13.1132 13.7989 13.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2853-0.7303 ( 2500 PWs) bands (ev): -31.9606 -31.9606 -31.9606 -31.9606 -13.0383 -13.0383 -13.0379 -13.0379 -11.7092 -11.7092 -11.6647 -11.6647 -11.5526 -11.5526 -11.5060 -11.5060 1.8965 1.8965 1.9092 1.9092 6.9191 6.9191 6.9409 6.9409 8.3984 8.3984 8.3994 8.3994 10.0310 10.0310 10.0345 10.0345 12.5271 12.5271 12.5485 12.5485 14.5146 14.5172 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0430 0.0000 ( 2490 PWs) bands (ev): -31.9757 -31.9757 -31.9624 -31.9624 -13.0194 -13.0194 -12.9773 -12.9773 -11.6545 -11.6545 -11.5990 -11.5990 -11.5217 -11.5217 -11.4774 -11.4774 -0.0080 -0.0080 3.1303 3.1303 7.6951 7.6951 8.2314 8.2314 8.6134 8.6134 9.6179 9.6179 10.3477 10.3477 10.6927 10.6927 11.7170 11.7170 11.9875 11.9875 12.5570 12.5570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8275 0.8275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0430 0.2434 ( 2508 PWs) bands (ev): -31.9731 -31.9731 -31.9616 -31.9616 -13.0252 -13.0252 -12.9886 -12.9886 -11.6776 -11.6776 -11.5987 -11.5987 -11.5403 -11.5403 -11.4722 -11.4722 0.2368 0.2368 3.2312 3.2312 7.0168 7.0168 7.7671 7.7671 8.3323 8.3323 9.5890 9.5890 10.0012 10.0012 11.4250 11.4250 11.7670 11.7670 12.2642 12.2642 12.6099 12.6099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0430 0.4868 ( 2486 PWs) bands (ev): -31.9670 -31.9670 -31.9604 -31.9604 -13.0363 -13.0363 -13.0149 -13.0149 -11.7069 -11.7069 -11.6460 -11.6460 -11.5291 -11.5291 -11.4743 -11.4743 0.9425 0.9425 3.0333 3.0333 5.9659 5.9659 7.3516 7.3516 8.4237 8.4237 9.0739 9.0739 9.9008 9.9008 11.0151 11.0151 11.5339 11.5339 12.5571 12.5571 13.1950 13.1951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0430-0.7303 ( 2474 PWs) bands (ev): -31.9619 -31.9619 -31.9619 -31.9619 -13.0358 -13.0358 -13.0355 -13.0355 -11.7136 -11.7136 -11.6783 -11.6783 -11.5166 -11.5166 -11.4791 -11.4791 1.9984 1.9984 2.0122 2.0122 6.4102 6.4102 6.4290 6.4290 8.6279 8.6279 8.6386 8.6386 10.5137 10.5137 10.5313 10.5313 11.5853 11.5853 11.6005 11.6005 14.1366 14.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.2546 0.0000 ( 2480 PWs) bands (ev): -31.9706 -31.9706 -31.9689 -31.9689 -12.9957 -12.9957 -12.9897 -12.9897 -11.6146 -11.6146 -11.6120 -11.6120 -11.5161 -11.5161 -11.4909 -11.4909 -0.0960 -0.0960 2.8817 2.8817 8.3006 8.3006 8.7016 8.7016 8.8201 8.8201 9.5137 9.5137 9.5771 9.5771 11.7937 11.7937 12.3191 12.3194 12.3635 12.3640 12.4158 12.4158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.2546 0.2434 ( 2484 PWs) bands (ev): -31.9687 -31.9687 -31.9672 -31.9672 -13.0066 -13.0066 -12.9984 -12.9984 -11.6631 -11.6631 -11.5974 -11.5974 -11.5343 -11.5343 -11.4738 -11.4738 0.1636 0.1636 3.0620 3.0620 6.9262 6.9262 8.2537 8.2537 8.6934 8.6934 9.5614 9.5614 10.6364 10.6364 11.2078 11.2078 11.5411 11.5411 11.9768 11.9768 12.1956 12.1956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.2546 0.4868 ( 2484 PWs) bands (ev): -31.9648 -31.9648 -31.9639 -31.9639 -13.0271 -13.0271 -13.0200 -13.0200 -11.7009 -11.7009 -11.6555 -11.6555 -11.5077 -11.5077 -11.4697 -11.4697 0.9139 0.9139 3.0849 3.0849 5.6430 5.6430 7.4960 7.4960 8.6711 8.6711 9.4506 9.4506 9.7322 9.7322 10.9866 10.9866 11.6061 11.6061 12.3042 12.3042 13.1401 13.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.2546-0.7303 ( 2480 PWs) bands (ev): -31.9626 -31.9626 -31.9626 -31.9626 -13.0348 -13.0348 -13.0348 -13.0348 -11.7001 -11.7001 -11.7001 -11.7001 -11.4819 -11.4819 -11.4819 -11.4819 2.0485 2.0485 2.0485 2.0485 6.2258 6.2258 6.2258 6.2258 8.8332 8.8332 8.8332 8.8332 10.2961 10.2961 10.2961 10.2961 12.2976 12.2976 12.2976 12.2976 12.8163 12.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3691 ev ! total energy = -190.85562023 Ry Harris-Foulkes estimate = -190.85562023 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.91329337 Ry hartree contribution = 26.99229109 Ry xc contribution = -49.29178133 Ry ewald contribution = -136.64266801 Ry smearing contrib. (-TS) = -0.00016861 Ry convergence has been achieved in 10 iterations Writing output data file YGe.save init_run : 10.92s CPU 22.38s WALL ( 1 calls) electrons : 106.82s CPU 110.14s WALL ( 1 calls) Called by init_run: wfcinit : 5.13s CPU 5.86s WALL ( 1 calls) potinit : 0.30s CPU 1.41s WALL ( 1 calls) Called by electrons: c_bands : 90.81s CPU 91.81s WALL ( 11 calls) sum_band : 14.25s CPU 14.65s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.91s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.52s WALL ( 11 calls) newd : 1.36s CPU 1.55s WALL ( 11 calls) mix_rho : 0.26s CPU 1.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.22s WALL ( 1840 calls) cegterg : 87.30s CPU 87.94s WALL ( 880 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.54s WALL ( 880 calls) addusdens : 0.37s CPU 0.40s WALL ( 11 calls) Called by *egterg: h_psi : 55.19s CPU 57.13s WALL ( 3479 calls) s_psi : 4.42s CPU 4.57s WALL ( 3479 calls) g_psi : 0.04s CPU 0.08s WALL ( 2519 calls) cdiaghg : 18.23s CPU 17.91s WALL ( 3319 calls) cegterg:over : 5.59s CPU 4.85s WALL ( 2519 calls) cegterg:upda : 0.23s CPU 0.80s WALL ( 2519 calls) cegterg:last : 0.13s CPU 0.40s WALL ( 880 calls) Called by h_psi: h_psi:vloc : 46.14s CPU 47.44s WALL ( 3479 calls) h_psi:vnl : 9.01s CPU 9.59s WALL ( 3479 calls) add_vuspsi : 2.33s CPU 3.39s WALL ( 3479 calls) General routines calbec : 9.16s CPU 8.27s WALL ( 4359 calls) fft : 0.64s CPU 1.31s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 52.54s CPU 53.95s WALL ( 400992 calls) interpolate : 0.11s CPU 0.12s WALL ( 88 calls) Parallel routines fft_scatter : 31.60s CPU 32.35s WALL ( 401415 calls) PWSCF : 2m 6.09s CPU 2m50.70s WALL This run was terminated on: 7: 6:44 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=