Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 28 9 1193 554 103 Max 48 29 10 1196 571 106 Sum 1709 1017 339 42977 20233 3751 bravais-lattice index = 14 lattice parameter (alat) = 11.0523 a.u. unit-cell volume = 615.0470 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.052272 celldm(2)= 1.000000 celldm(3)= 0.670245 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.733486 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.733486 0.679705 0.000000 ) a(3) = ( 0.000000 0.000000 0.670245 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.079124 -0.000000 ) b(2) = ( 0.000000 1.471227 -0.000000 ) b(3) = ( 0.000000 0.000000 1.491993 ) PseudoPot. # 1 for Ge read from file: /users/gautes/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: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential 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 ) ( -0.3351223 ) 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 ) ( -0.3351223 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 80 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2486654), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4973309), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.7459963), wk = 0.0046296 k( 5) = ( 0.0000000 0.2452045 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.2452045 0.2486654), wk = 0.0185185 k( 7) = ( 0.0000000 0.2452045 0.4973309), wk = 0.0185185 k( 8) = ( 0.0000000 0.2452045 -0.7459963), wk = 0.0092593 k( 9) = ( 0.0000000 0.4904090 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.4904090 0.2486654), wk = 0.0185185 k( 11) = ( 0.0000000 0.4904090 0.4973309), wk = 0.0185185 k( 12) = ( 0.0000000 0.4904090 -0.7459963), wk = 0.0092593 k( 13) = ( 0.0000000 -0.7356135 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.7356135 0.2486654), wk = 0.0092593 k( 15) = ( 0.0000000 -0.7356135 0.4973309), wk = 0.0092593 k( 16) = ( 0.0000000 -0.7356135 -0.7459963), wk = 0.0046296 k( 17) = ( 0.1666667 0.1798540 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.1798540 0.2486654), wk = 0.0185185 k( 19) = ( 0.1666667 0.1798540 0.4973309), wk = 0.0185185 k( 20) = ( 0.1666667 0.1798540 -0.7459963), wk = 0.0092593 k( 21) = ( 0.1666667 0.4250585 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.4250585 0.2486654), wk = 0.0185185 k( 23) = ( 0.1666667 0.4250585 0.4973309), wk = 0.0185185 k( 24) = ( 0.1666667 0.4250585 -0.7459963), wk = 0.0092593 k( 25) = ( 0.1666667 0.6702631 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.6702631 0.2486654), wk = 0.0185185 k( 27) = ( 0.1666667 0.6702631 0.4973309), wk = 0.0185185 k( 28) = ( 0.1666667 0.6702631 -0.7459963), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5557595 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5557595 0.2486654), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5557595 0.4973309), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5557595 -0.7459963), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3105550 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3105550 0.2486654), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3105550 0.4973309), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3105550 -0.7459963), wk = 0.0092593 k( 37) = ( 0.1666667 -0.0653505 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.0653505 0.2486654), wk = 0.0185185 k( 39) = ( 0.1666667 -0.0653505 0.4973309), wk = 0.0185185 k( 40) = ( 0.1666667 -0.0653505 -0.7459963), wk = 0.0092593 k( 41) = ( 0.3333333 0.3597081 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.3597081 0.2486654), wk = 0.0185185 k( 43) = ( 0.3333333 0.3597081 0.4973309), wk = 0.0185185 k( 44) = ( 0.3333333 0.3597081 -0.7459963), wk = 0.0092593 k( 45) = ( 0.3333333 0.6049126 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.6049126 0.2486654), wk = 0.0185185 k( 47) = ( 0.3333333 0.6049126 0.4973309), wk = 0.0185185 k( 48) = ( 0.3333333 0.6049126 -0.7459963), wk = 0.0092593 k( 49) = ( 0.3333333 0.8501171 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.8501171 0.2486654), wk = 0.0185185 k( 51) = ( 0.3333333 0.8501171 0.4973309), wk = 0.0185185 k( 52) = ( 0.3333333 0.8501171 -0.7459963), wk = 0.0092593 k( 53) = ( 0.3333333 -0.3759055 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.3759055 0.2486654), wk = 0.0185185 k( 55) = ( 0.3333333 -0.3759055 0.4973309), wk = 0.0185185 k( 56) = ( 0.3333333 -0.3759055 -0.7459963), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1307009 -0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1307009 0.2486654), wk = 0.0185185 k( 59) = ( 0.3333333 -0.1307009 0.4973309), wk = 0.0185185 k( 60) = ( 0.3333333 -0.1307009 -0.7459963), wk = 0.0092593 k( 61) = ( 0.3333333 0.1145036 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 0.1145036 0.2486654), wk = 0.0185185 k( 63) = ( 0.3333333 0.1145036 0.4973309), wk = 0.0185185 k( 64) = ( 0.3333333 0.1145036 -0.7459963), wk = 0.0092593 k( 65) = ( -0.5000000 -0.5395621 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.5395621 0.2486654), wk = 0.0092593 k( 67) = ( -0.5000000 -0.5395621 0.4973309), wk = 0.0092593 k( 68) = ( -0.5000000 -0.5395621 -0.7459963), wk = 0.0046296 k( 69) = ( -0.5000000 -0.2943576 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 -0.2943576 0.2486654), wk = 0.0185185 k( 71) = ( -0.5000000 -0.2943576 0.4973309), wk = 0.0185185 k( 72) = ( -0.5000000 -0.2943576 -0.7459963), wk = 0.0092593 k( 73) = ( -0.5000000 -0.0491531 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 -0.0491531 0.2486654), wk = 0.0185185 k( 75) = ( -0.5000000 -0.0491531 0.4973309), wk = 0.0185185 k( 76) = ( -0.5000000 -0.0491531 -0.7459963), wk = 0.0092593 k( 77) = ( -0.5000000 -1.2751756 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -1.2751756 0.2486654), wk = 0.0092593 k( 79) = ( -0.5000000 -1.2751756 0.4973309), wk = 0.0092593 k( 80) = ( -0.5000000 -1.2751756 -0.7459963), 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: 42977 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 20233 G-vectors FFT dimensions: ( 45, 45, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 150, 38) NL pseudopotentials 0.11 Mb ( 75, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1196) G-vector shells 0.00 Mb ( 622) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 150, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.11 Mb ( 96, 2, 38) Arrays for rho mixing 0.88 Mb ( 7200, 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 3.8 secs per-process dynamical memory: 30.0 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 2.6 total cpu time spent up to now is 11.7 secs total energy = -190.84327671 Ry Harris-Foulkes estimate = -190.86709084 Ry estimated scf accuracy < 0.04813726 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 3.1 total cpu time spent up to now is 17.1 secs total energy = -190.84615384 Ry Harris-Foulkes estimate = -190.86213755 Ry estimated scf accuracy < 0.02802686 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-05, avg # of iterations = 2.8 total cpu time spent up to now is 21.7 secs total energy = -190.85387794 Ry Harris-Foulkes estimate = -190.85624703 Ry estimated scf accuracy < 0.00575489 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 2.5 total cpu time spent up to now is 26.0 secs total energy = -190.85494891 Ry Harris-Foulkes estimate = -190.85511147 Ry estimated scf accuracy < 0.00036768 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 6.0 total cpu time spent up to now is 32.2 secs total energy = -190.85503504 Ry Harris-Foulkes estimate = -190.85503675 Ry estimated scf accuracy < 0.00000733 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 3.1 total cpu time spent up to now is 37.0 secs total energy = -190.85503756 Ry Harris-Foulkes estimate = -190.85503783 Ry estimated scf accuracy < 0.00000073 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 2.5 total cpu time spent up to now is 41.3 secs total energy = -190.85503772 Ry Harris-Foulkes estimate = -190.85503772 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-11, avg # of iterations = 3.8 total cpu time spent up to now is 46.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2511 PWs) bands (ev): -32.2252 -32.2252 -32.1794 -32.1794 -13.2956 -13.2956 -13.1344 -13.1344 -11.9405 -11.9405 -11.8000 -11.8000 -11.7255 -11.7255 -11.6401 -11.6401 -0.5968 -0.5968 3.2108 3.2108 7.3139 7.3139 8.2913 8.2913 9.0234 9.0234 9.2654 9.2654 10.4563 10.4563 10.9279 10.9279 11.7946 11.7946 12.8158 12.8159 13.0935 13.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2487 ( 2511 PWs) bands (ev): -32.2202 -32.2202 -32.1806 -32.1806 -13.2916 -13.2916 -13.1526 -13.1526 -11.9268 -11.9268 -11.8125 -11.8125 -11.7368 -11.7368 -11.6779 -11.6779 -0.3136 -0.3136 3.2475 3.2475 7.3667 7.3667 7.5327 7.5327 8.2050 8.2050 10.0251 10.0251 10.2010 10.2010 10.3546 10.3546 11.5002 11.5002 12.1101 12.1101 12.9545 12.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3229 0.3229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4973 ( 2513 PWs) bands (ev): -32.2081 -32.2081 -32.1852 -32.1852 -13.2774 -13.2774 -13.1980 -13.1980 -11.8953 -11.8953 -11.8215 -11.8215 -11.7817 -11.7817 -11.7462 -11.7462 0.4913 0.4913 2.8545 2.8545 6.4712 6.4712 7.9412 7.9412 8.1057 8.1057 8.9254 8.9254 8.9577 8.9577 9.9221 9.9221 12.2258 12.2258 12.4533 12.4533 13.4060 13.4060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7460 ( 2526 PWs) bands (ev): -32.1949 -32.1949 -32.1949 -32.1949 -13.2462 -13.2462 -13.2462 -13.2462 -11.8520 -11.8520 -11.8520 -11.8520 -11.7918 -11.7918 -11.7918 -11.7918 1.6789 1.6789 1.6789 1.6789 7.1067 7.1067 7.1067 7.1067 8.2810 8.2810 8.2810 8.2810 9.0919 9.0919 9.0919 9.0919 12.9660 12.9660 12.9660 12.9660 13.8566 13.8566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2452-0.0000 ( 2534 PWs) bands (ev): -32.2223 -32.2223 -32.1811 -32.1811 -13.2911 -13.2911 -13.1501 -13.1501 -11.9335 -11.9335 -11.8073 -11.8073 -11.7438 -11.7438 -11.6456 -11.6456 -0.4097 -0.4097 3.3538 3.3538 6.7021 6.7021 8.3946 8.3946 8.7871 8.7871 9.0288 9.0288 10.6426 10.6426 11.0806 11.0806 11.4176 11.4176 11.7731 11.7731 12.6380 12.6381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2452 0.2487 ( 2519 PWs) bands (ev): -32.2176 -32.2176 -32.1820 -32.1820 -13.2882 -13.2882 -13.1666 -13.1666 -11.9222 -11.9222 -11.8173 -11.8173 -11.7590 -11.7590 -11.6776 -11.6776 -0.1501 -0.1501 3.3302 3.3302 6.9044 6.9044 7.4885 7.4885 8.2917 8.2917 9.1094 9.1094 10.2151 10.2151 10.8528 10.8528 11.9055 11.9055 12.1096 12.1096 13.0558 13.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1447 0.1447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2452 0.4973 ( 2518 PWs) bands (ev): -32.2063 -32.2063 -32.1858 -32.1858 -13.2771 -13.2771 -13.2075 -13.2075 -11.8986 -11.8986 -11.8236 -11.8236 -11.8029 -11.8029 -11.7374 -11.7374 0.5899 0.5899 2.8262 2.8262 6.5899 6.5899 7.6643 7.6643 7.9214 7.9214 8.7353 8.7353 9.1866 9.1866 10.0421 10.0421 12.7473 12.7474 12.8562 12.8562 13.1875 13.1875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2452-0.7460 ( 2530 PWs) bands (ev): -32.1942 -32.1942 -32.1942 -32.1942 -13.2520 -13.2520 -13.2489 -13.2489 -11.8686 -11.8686 -11.8622 -11.8622 -11.7872 -11.7872 -11.7851 -11.7851 1.6895 1.6895 1.6921 1.6921 7.1024 7.1024 7.1087 7.1087 8.2272 8.2272 8.2415 8.2415 9.2470 9.2470 9.2687 9.2687 12.9012 12.9012 12.9192 12.9192 13.7118 13.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4904-0.0000 ( 2527 PWs) bands (ev): -32.2154 -32.2154 -32.1853 -32.1853 -13.2791 -13.2791 -13.1856 -13.1856 -11.9207 -11.9207 -11.8311 -11.8311 -11.7642 -11.7642 -11.6598 -11.6598 -0.0080 -0.0080 3.6724 3.6724 6.0778 6.0778 7.7380 7.7380 8.3337 8.3337 8.5077 8.5077 10.7194 10.7194 11.2184 11.2184 11.5310 11.5310 11.9568 11.9568 12.3242 12.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4904 0.2487 ( 2529 PWs) bands (ev): -32.2115 -32.2115 -32.1855 -32.1855 -13.2788 -13.2788 -13.1979 -13.1979 -11.9176 -11.9176 -11.8306 -11.8306 -11.7853 -11.7853 -11.6844 -11.6844 0.1979 0.1979 3.4891 3.4891 6.3326 6.3326 7.5090 7.5090 7.9362 7.9362 8.4338 8.4338 10.1223 10.1223 10.9268 10.9268 12.1938 12.1938 12.4951 12.4951 12.6962 12.6962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4904 0.4973 ( 2530 PWs) bands (ev): -32.2023 -32.2023 -32.1872 -32.1872 -13.2751 -13.2751 -13.2284 -13.2284 -11.9116 -11.9116 -11.8437 -11.8437 -11.8087 -11.8087 -11.7329 -11.7329 0.7950 0.7950 2.7623 2.7623 6.7786 6.7786 7.3773 7.3773 7.6374 7.6374 8.4783 8.4783 9.4730 9.4730 10.2088 10.2088 12.7089 12.7089 12.8029 12.8029 13.5947 13.5947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2120 0.2120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4904-0.7460 ( 2520 PWs) bands (ev): -32.1928 -32.1928 -32.1928 -32.1928 -13.2608 -13.2608 -13.2576 -13.2576 -11.8929 -11.8929 -11.8867 -11.8867 -11.7781 -11.7781 -11.7761 -11.7761 1.7132 1.7132 1.7152 1.7152 7.1175 7.1175 7.1275 7.1275 8.1118 8.1118 8.1220 8.1220 9.5786 9.5786 9.6013 9.6013 12.7747 12.7747 12.7870 12.7870 13.7428 13.7433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7356 0.0000 ( 2556 PWs) bands (ev): -32.2112 -32.2112 -32.1885 -32.1885 -13.2692 -13.2692 -13.2078 -13.2078 -11.9135 -11.9135 -11.8517 -11.8517 -11.7622 -11.7622 -11.6700 -11.6700 0.2093 0.2093 3.8566 3.8566 5.9060 5.9060 7.2113 7.2113 8.1234 8.1234 8.3118 8.3118 10.4466 10.4466 11.2092 11.2092 11.7475 11.7475 12.4053 12.4053 12.4521 12.4521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7356 0.2487 ( 2536 PWs) bands (ev): -32.2077 -32.2077 -32.1880 -32.1880 -13.2708 -13.2708 -13.2173 -13.2173 -11.9174 -11.9174 -11.8451 -11.8451 -11.7842 -11.7842 -11.6911 -11.6911 0.3846 0.3846 3.5620 3.5620 6.1638 6.1638 7.4358 7.4358 7.7121 7.7121 8.2224 8.2224 10.0553 10.0553 10.9052 10.9052 12.1907 12.1907 12.3768 12.3768 12.7429 12.7429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7356 0.4973 ( 2518 PWs) bands (ev): -32.1997 -32.1997 -32.1884 -32.1884 -13.2722 -13.2722 -13.2410 -13.2410 -11.9200 -11.9200 -11.8581 -11.8581 -11.8019 -11.8019 -11.7337 -11.7337 0.9025 0.9025 2.7253 2.7253 6.7982 6.7982 7.4308 7.4308 7.4730 7.4730 8.3838 8.3838 9.5024 9.5024 10.2609 10.2609 12.7840 12.7840 12.8099 12.8099 13.2489 13.2489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7356-0.7460 ( 2528 PWs) bands (ev): -32.1922 -32.1922 -32.1922 -32.1922 -13.2636 -13.2636 -13.2636 -13.2636 -11.9013 -11.9013 -11.9013 -11.9013 -11.7732 -11.7732 -11.7732 -11.7732 1.7258 1.7258 1.7258 1.7258 7.1487 7.1487 7.1487 7.1487 8.0358 8.0358 8.0358 8.0358 9.7188 9.7188 9.7188 9.7188 13.2711 13.2711 13.2711 13.2712 13.5639 13.5639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1799-0.0000 ( 2534 PWs) bands (ev): -32.2223 -32.2223 -32.1811 -32.1811 -13.2911 -13.2911 -13.1501 -13.1501 -11.9335 -11.9335 -11.8073 -11.8073 -11.7438 -11.7438 -11.6456 -11.6456 -0.4097 -0.4097 3.3538 3.3538 6.7021 6.7021 8.3946 8.3946 8.7871 8.7871 9.0288 9.0288 10.6426 10.6426 11.0806 11.0806 11.4176 11.4176 11.7731 11.7731 12.6380 12.6381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1799 0.2487 ( 2519 PWs) bands (ev): -32.2176 -32.2176 -32.1820 -32.1820 -13.2882 -13.2882 -13.1666 -13.1666 -11.9222 -11.9222 -11.8173 -11.8173 -11.7590 -11.7590 -11.6776 -11.6776 -0.1501 -0.1501 3.3302 3.3302 6.9044 6.9044 7.4885 7.4885 8.2917 8.2917 9.1094 9.1094 10.2151 10.2151 10.8528 10.8528 11.9055 11.9055 12.1096 12.1096 13.0558 13.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1447 0.1447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1799 0.4973 ( 2518 PWs) bands (ev): -32.2063 -32.2063 -32.1858 -32.1858 -13.2771 -13.2771 -13.2075 -13.2075 -11.8986 -11.8986 -11.8236 -11.8236 -11.8029 -11.8029 -11.7374 -11.7374 0.5899 0.5899 2.8262 2.8262 6.5899 6.5899 7.6643 7.6643 7.9214 7.9214 8.7353 8.7353 9.1866 9.1866 10.0421 10.0421 12.7473 12.7473 12.8562 12.8562 13.1875 13.1875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1799-0.7460 ( 2530 PWs) bands (ev): -32.1942 -32.1942 -32.1942 -32.1942 -13.2520 -13.2520 -13.2489 -13.2489 -11.8686 -11.8686 -11.8622 -11.8622 -11.7872 -11.7872 -11.7851 -11.7851 1.6895 1.6895 1.6921 1.6921 7.1024 7.1024 7.1087 7.1087 8.2272 8.2272 8.2415 8.2415 9.2470 9.2470 9.2687 9.2687 12.9012 12.9012 12.9192 12.9192 13.7118 13.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4251-0.0000 ( 2546 PWs) bands (ev): -32.2175 -32.2175 -32.1833 -32.1833 -13.2857 -13.2857 -13.1785 -13.1785 -11.9273 -11.9273 -11.8297 -11.8297 -11.7666 -11.7666 -11.6507 -11.6507 -0.0492 -0.0492 3.7954 3.7954 5.8011 5.8011 8.0094 8.0094 8.3638 8.3638 8.4234 8.4234 10.8100 10.8100 11.1855 11.1855 11.5818 11.5818 12.1382 12.1382 12.1753 12.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4251 0.2487 ( 2538 PWs) bands (ev): -32.2133 -32.2133 -32.1838 -32.1838 -13.2842 -13.2842 -13.1915 -13.1915 -11.9193 -11.9193 -11.8346 -11.8346 -11.7831 -11.7831 -11.6803 -11.6803 0.1574 0.1574 3.5571 3.5571 6.1343 6.1343 7.6212 7.6212 8.2207 8.2207 8.2598 8.2598 10.1922 10.1922 10.8413 10.8413 12.3857 12.3857 12.5883 12.5883 12.6001 12.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4754 0.4754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4251 0.4973 ( 2531 PWs) bands (ev): -32.2033 -32.2033 -32.1862 -32.1862 -13.2774 -13.2774 -13.2240 -13.2240 -11.9054 -11.9054 -11.8360 -11.8360 -11.8180 -11.8180 -11.7390 -11.7390 0.7568 0.7568 2.7560 2.7560 7.0044 7.0044 7.1445 7.1445 7.8098 7.8098 8.4575 8.4575 9.5516 9.5516 10.1255 10.1255 12.4286 12.4286 13.1499 13.1499 13.5298 13.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4251-0.7460 ( 2516 PWs) bands (ev): -32.1928 -32.1928 -32.1928 -32.1928 -13.2601 -13.2601 -13.2557 -13.2557 -11.8977 -11.8977 -11.8463 -11.8463 -11.8193 -11.8193 -11.7730 -11.7730 1.6815 1.6815 1.6838 1.6838 7.3044 7.3044 7.3371 7.3371 8.0149 8.0149 8.0249 8.0249 9.5613 9.5613 9.6002 9.6002 12.5098 12.5098 12.5301 12.5301 14.0052 14.0064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6703-0.0000 ( 2538 PWs) bands (ev): -32.2111 -32.2111 -32.1884 -32.1884 -13.2695 -13.2695 -13.2075 -13.2075 -11.9122 -11.9122 -11.8530 -11.8530 -11.7627 -11.7627 -11.6694 -11.6694 0.2077 0.2077 3.9086 3.9086 5.6793 5.6793 7.5097 7.5097 8.1173 8.1173 8.2744 8.2744 10.5196 10.5196 11.3041 11.3041 11.6236 11.6236 12.0731 12.0731 12.1657 12.1657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6703 0.2487 ( 2539 PWs) bands (ev): -32.2077 -32.2077 -32.1880 -32.1880 -13.2709 -13.2709 -13.2172 -13.2172 -11.9158 -11.9158 -11.8494 -11.8494 -11.7807 -11.7807 -11.6920 -11.6920 0.3830 0.3830 3.5905 3.5905 5.9859 5.9859 7.5658 7.5658 7.8726 7.8726 8.1719 8.1719 10.0928 10.0928 10.8973 10.8973 11.8921 11.8921 12.1530 12.1530 12.9608 12.9608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6703 0.4973 ( 2532 PWs) bands (ev): -32.1998 -32.1998 -32.1884 -32.1884 -13.2722 -13.2722 -13.2410 -13.2410 -11.9223 -11.9223 -11.8523 -11.8523 -11.8061 -11.8061 -11.7330 -11.7330 0.9013 0.9013 2.7320 2.7320 6.7282 6.7282 7.2107 7.2107 7.7693 7.7693 8.3853 8.3853 9.6795 9.6795 10.2196 10.2196 12.3250 12.3250 12.6082 12.6082 13.5130 13.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1081 0.1081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6703-0.7460 ( 2532 PWs) bands (ev): -32.1922 -32.1922 -32.1922 -32.1922 -13.2649 -13.2649 -13.2623 -13.2623 -11.9236 -11.9236 -11.8662 -11.8662 -11.8073 -11.8073 -11.7519 -11.7519 1.7216 1.7216 1.7308 1.7308 7.1000 7.1000 7.1402 7.1402 8.0448 8.0448 8.0485 8.0485 9.8200 9.8200 9.8391 9.8391 12.8495 12.8495 12.8872 12.8872 13.5560 13.5564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5558 0.0000 ( 2541 PWs) bands (ev): -32.2103 -32.2103 -32.1906 -32.1906 -13.2618 -13.2618 -13.2039 -13.2039 -11.9038 -11.9038 -11.8382 -11.8382 -11.7563 -11.7563 -11.6805 -11.6805 0.0757 0.0757 3.5038 3.5038 6.3576 6.3576 7.6871 7.6871 8.2576 8.2576 8.5873 8.5873 10.7515 10.7515 10.8132 10.8132 11.1297 11.1297 12.1333 12.1333 12.4637 12.4638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5558 0.2487 ( 2541 PWs) bands (ev): -32.2071 -32.2071 -32.1900 -32.1900 -13.2645 -13.2645 -13.2143 -13.2143 -11.9112 -11.9112 -11.8348 -11.8348 -11.7770 -11.7770 -11.6960 -11.6960 0.2804 0.2804 3.3874 3.3874 6.5672 6.5672 7.2095 7.2095 7.9605 7.9605 8.5578 8.5578 10.0397 10.0397 10.9930 10.9930 11.6489 11.6489 12.3962 12.3962 12.7705 12.7705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5558 0.4973 ( 2525 PWs) bands (ev): -32.1997 -32.1997 -32.1898 -32.1898 -13.2684 -13.2684 -13.2393 -13.2393 -11.9229 -11.9229 -11.8551 -11.8551 -11.7918 -11.7918 -11.7242 -11.7242 0.8737 0.8737 2.7807 2.7807 6.5833 6.5833 7.0096 7.0096 7.8857 7.8857 8.5233 8.5233 9.5832 9.5832 10.4501 10.4501 11.8595 11.8595 12.8168 12.8168 13.6574 13.6574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5558-0.7460 ( 2536 PWs) bands (ev): -32.1929 -32.1929 -32.1929 -32.1929 -13.2622 -13.2622 -13.2615 -13.2615 -11.9237 -11.9237 -11.8827 -11.8827 -11.7829 -11.7829 -11.7396 -11.7396 1.7751 1.7751 1.7865 1.7865 6.7597 6.7597 6.7810 6.7810 8.2361 8.2361 8.2369 8.2369 9.8564 9.8564 9.8587 9.8587 12.2624 12.2624 12.2862 12.2862 14.2098 14.2106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3106 0.0000 ( 2530 PWs) bands (ev): -32.2168 -32.2168 -32.1866 -32.1866 -13.2728 -13.2728 -13.1696 -13.1696 -11.9095 -11.9095 -11.8081 -11.8081 -11.7465 -11.7465 -11.6715 -11.6715 -0.2830 -0.2830 3.1335 3.1335 7.1698 7.1698 8.0788 8.0788 8.6813 8.6813 9.1816 9.1816 10.7552 10.7552 10.8297 10.8297 11.4213 11.4213 12.0084 12.0084 12.1690 12.1690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3106 0.2487 ( 2530 PWs) bands (ev): -32.2129 -32.2129 -32.1867 -32.1867 -13.2734 -13.2734 -13.1843 -13.1843 -11.9100 -11.9100 -11.8090 -11.8090 -11.7721 -11.7721 -11.6869 -11.6869 -0.0294 -0.0294 3.1863 3.1863 6.9192 6.9192 7.6549 7.6549 8.1189 8.1189 9.1988 9.1988 10.0394 10.0394 11.1676 11.1676 11.5457 11.5457 12.0757 12.0757 12.7651 12.7651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3106 0.4973 ( 2527 PWs) bands (ev): -32.2036 -32.2036 -32.1885 -32.1885 -13.2712 -13.2712 -13.2200 -13.2200 -11.9129 -11.9129 -11.8397 -11.8397 -11.7882 -11.7882 -11.7168 -11.7168 0.6968 0.6968 2.8565 2.8565 6.1482 6.1482 7.5602 7.5602 8.0541 8.0541 8.8164 8.8164 9.2932 9.2932 10.3536 10.3536 12.1077 12.1077 13.0225 13.0225 13.1399 13.1399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3106-0.7460 ( 2510 PWs) bands (ev): -32.1941 -32.1941 -32.1941 -32.1941 -13.2556 -13.2556 -13.2538 -13.2538 -11.9030 -11.9030 -11.8842 -11.8842 -11.7648 -11.7648 -11.7428 -11.7428 1.7770 1.7770 1.7842 1.7842 6.6521 6.6521 6.6591 6.6591 8.3632 8.3632 8.3637 8.3637 9.6264 9.6264 9.6274 9.6274 12.4756 12.4756 12.4893 12.4893 13.7618 13.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0654-0.0000 ( 2539 PWs) bands (ev): -32.2222 -32.2222 -32.1826 -32.1826 -13.2852 -13.2852 -13.1455 -13.1455 -11.9255 -11.9255 -11.7988 -11.7988 -11.7292 -11.7292 -11.6565 -11.6565 -0.5148 -0.5148 3.0787 3.0787 7.4858 7.4858 8.3493 8.3493 8.9613 8.9613 9.2773 9.2773 10.3364 10.3364 11.0371 11.0371 11.8771 11.8771 12.1746 12.1746 12.5391 12.5391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0654 0.2487 ( 2520 PWs) bands (ev): -32.2176 -32.2176 -32.1833 -32.1833 -13.2833 -13.2833 -13.1629 -13.1629 -11.9183 -11.9183 -11.8057 -11.8057 -11.7510 -11.7510 -11.6807 -11.6807 -0.2362 -0.2362 3.1610 3.1610 7.0237 7.0237 7.9622 7.9622 8.2789 8.2789 9.7875 9.7875 10.1114 10.1114 10.7255 10.7255 11.2665 11.2665 12.3210 12.3210 12.3597 12.3597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0654 0.4973 ( 2518 PWs) bands (ev): -32.2066 -32.2066 -32.1868 -32.1868 -13.2744 -13.2744 -13.2055 -13.2055 -11.9054 -11.9054 -11.8152 -11.8152 -11.7987 -11.7987 -11.7220 -11.7220 0.5579 0.5579 2.8771 2.8771 6.1549 6.1549 7.9275 7.9275 8.1927 8.1927 8.9894 8.9894 9.0160 9.0160 10.0990 10.0990 12.1629 12.1629 12.5784 12.5784 12.6535 12.6535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0654-0.7460 ( 2516 PWs) bands (ev): -32.1948 -32.1948 -32.1948 -32.1948 -13.2491 -13.2491 -13.2491 -13.2491 -11.8767 -11.8767 -11.8767 -11.8767 -11.7641 -11.7641 -11.7641 -11.7641 1.7344 1.7344 1.7344 1.7344 6.8070 6.8070 6.8070 6.8070 8.3633 8.3633 8.3633 8.3633 9.3319 9.3319 9.3319 9.3319 13.2126 13.2127 13.2134 13.2141 13.2698 13.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3597-0.0000 ( 2527 PWs) bands (ev): -32.2154 -32.2154 -32.1853 -32.1853 -13.2791 -13.2791 -13.1856 -13.1856 -11.9207 -11.9207 -11.8311 -11.8311 -11.7642 -11.7642 -11.6598 -11.6598 -0.0080 -0.0080 3.6724 3.6724 6.0778 6.0778 7.7380 7.7380 8.3337 8.3337 8.5077 8.5077 10.7194 10.7194 11.2184 11.2184 11.5310 11.5310 11.9568 11.9568 12.3242 12.3250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3597 0.2487 ( 2529 PWs) bands (ev): -32.2115 -32.2115 -32.1855 -32.1855 -13.2788 -13.2788 -13.1979 -13.1979 -11.9176 -11.9176 -11.8306 -11.8306 -11.7853 -11.7853 -11.6844 -11.6844 0.1979 0.1979 3.4891 3.4891 6.3326 6.3326 7.5090 7.5090 7.9362 7.9362 8.4338 8.4338 10.1223 10.1223 10.9268 10.9268 12.1938 12.1938 12.4951 12.4952 12.6962 12.6962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3597 0.4973 ( 2530 PWs) bands (ev): -32.2023 -32.2023 -32.1872 -32.1872 -13.2751 -13.2751 -13.2284 -13.2284 -11.9116 -11.9116 -11.8437 -11.8437 -11.8087 -11.8087 -11.7329 -11.7329 0.7950 0.7950 2.7623 2.7623 6.7786 6.7786 7.3773 7.3773 7.6374 7.6374 8.4783 8.4783 9.4730 9.4730 10.2088 10.2088 12.7089 12.7089 12.8029 12.8029 13.5947 13.5947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2120 0.2120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3597-0.7460 ( 2520 PWs) bands (ev): -32.1928 -32.1928 -32.1928 -32.1928 -13.2608 -13.2608 -13.2576 -13.2576 -11.8929 -11.8929 -11.8867 -11.8867 -11.7781 -11.7781 -11.7761 -11.7761 1.7132 1.7132 1.7152 1.7152 7.1175 7.1175 7.1275 7.1275 8.1118 8.1118 8.1220 8.1220 9.5786 9.5786 9.6013 9.6013 12.7747 12.7747 12.7870 12.7870 13.7431 13.7434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6049-0.0000 ( 2538 PWs) bands (ev): -32.2111 -32.2111 -32.1884 -32.1884 -13.2695 -13.2695 -13.2075 -13.2075 -11.9122 -11.9122 -11.8530 -11.8530 -11.7627 -11.7627 -11.6694 -11.6694 0.2077 0.2077 3.9086 3.9086 5.6793 5.6793 7.5097 7.5097 8.1173 8.1173 8.2744 8.2744 10.5196 10.5196 11.3041 11.3041 11.6236 11.6236 12.0731 12.0731 12.1657 12.1657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6049 0.2487 ( 2539 PWs) bands (ev): -32.2077 -32.2077 -32.1880 -32.1880 -13.2709 -13.2709 -13.2172 -13.2172 -11.9158 -11.9158 -11.8494 -11.8494 -11.7807 -11.7807 -11.6920 -11.6920 0.3830 0.3830 3.5905 3.5905 5.9859 5.9859 7.5658 7.5658 7.8726 7.8726 8.1719 8.1719 10.0928 10.0928 10.8973 10.8973 11.8921 11.8921 12.1530 12.1530 12.9608 12.9608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6049 0.4973 ( 2532 PWs) bands (ev): -32.1998 -32.1998 -32.1884 -32.1884 -13.2722 -13.2722 -13.2410 -13.2410 -11.9223 -11.9223 -11.8523 -11.8523 -11.8061 -11.8061 -11.7330 -11.7330 0.9013 0.9013 2.7320 2.7320 6.7282 6.7282 7.2107 7.2107 7.7693 7.7693 8.3853 8.3853 9.6795 9.6795 10.2196 10.2196 12.3250 12.3250 12.6082 12.6082 13.5130 13.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1081 0.1081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6049-0.7460 ( 2532 PWs) bands (ev): -32.1922 -32.1922 -32.1922 -32.1922 -13.2649 -13.2649 -13.2623 -13.2623 -11.9236 -11.9236 -11.8662 -11.8662 -11.8073 -11.8073 -11.7519 -11.7519 1.7216 1.7216 1.7308 1.7308 7.1000 7.1000 7.1402 7.1402 8.0448 8.0448 8.0485 8.0485 9.8200 9.8200 9.8391 9.8391 12.8495 12.8495 12.8872 12.8872 13.5561 13.5562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8501-0.0000 ( 2548 PWs) bands (ev): -32.2062 -32.2062 -32.1947 -32.1947 -13.2464 -13.2464 -13.2198 -13.2198 -11.8914 -11.8914 -11.8460 -11.8460 -11.7499 -11.7499 -11.6930 -11.6930 0.1181 0.1181 3.4460 3.4460 6.2922 6.2922 8.1037 8.1037 8.2374 8.2374 8.4645 8.4645 10.5661 10.5661 10.7409 10.7409 10.8524 10.8524 12.2279 12.2280 12.3801 12.3801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8501 0.2487 ( 2542 PWs) bands (ev): -32.2035 -32.2035 -32.1936 -32.1936 -13.2513 -13.2513 -13.2284 -13.2284 -11.9058 -11.9058 -11.8427 -11.8427 -11.7659 -11.7659 -11.7051 -11.7051 0.3225 0.3225 3.3513 3.3513 6.4998 6.4998 7.1970 7.1970 8.1009 8.1009 8.6207 8.6207 10.0006 10.0006 11.0297 11.0298 11.3178 11.3178 12.1452 12.1452 12.7847 12.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8501 0.4973 ( 2530 PWs) bands (ev): -32.1976 -32.1976 -32.1918 -32.1918 -13.2614 -13.2614 -13.2483 -13.2483 -11.9282 -11.9282 -11.8597 -11.8597 -11.7835 -11.7835 -11.7212 -11.7212 0.9142 0.9142 2.7934 2.7934 6.5099 6.5099 6.7844 6.7844 8.0234 8.0234 8.5419 8.5419 9.8702 9.8702 10.5941 10.5941 11.3111 11.3111 12.5465 12.5465 13.6365 13.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8501-0.7460 ( 2524 PWs) bands (ev): -32.1928 -32.1928 -32.1928 -32.1928 -13.2635 -13.2635 -13.2628 -13.2628 -11.9374 -11.9374 -11.8771 -11.8771 -11.7868 -11.7868 -11.7252 -11.7252 1.8078 1.8078 1.8243 1.8243 6.5889 6.5889 6.6227 6.6227 8.2730 8.2730 8.2767 8.2767 10.1729 10.1729 10.1803 10.1803 11.7195 11.7195 11.7549 11.7549 14.4573 14.4582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7898 0.7898 0.6846 0.6846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3759 0.0000 ( 2535 PWs) bands (ev): -32.2075 -32.2075 -32.1960 -32.1960 -13.2411 -13.2411 -13.2025 -13.2025 -11.8727 -11.8727 -11.8209 -11.8209 -11.7434 -11.7434 -11.7041 -11.7041 -0.1447 -0.1447 2.9263 2.9263 7.5331 7.5331 8.0179 8.0179 8.5818 8.5818 9.4895 9.4895 10.1926 10.1926 10.4783 10.4783 11.5942 11.5942 11.7935 11.7935 12.2906 12.2906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4677 0.4677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3759 0.2487 ( 2539 PWs) bands (ev): -32.2048 -32.2048 -32.1949 -32.1949 -13.2471 -13.2471 -13.2135 -13.2135 -11.8918 -11.8918 -11.8221 -11.8221 -11.7627 -11.7627 -11.7034 -11.7034 0.1024 0.1024 3.0370 3.0370 6.9410 6.9410 7.6081 7.6081 8.1386 8.1386 9.4428 9.4428 9.8386 9.8386 11.2112 11.2112 11.4614 11.4614 12.1480 12.1480 12.4432 12.4433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3759 0.4973 ( 2531 PWs) bands (ev): -32.1989 -32.1989 -32.1932 -32.1932 -13.2587 -13.2587 -13.2391 -13.2391 -11.9199 -11.9199 -11.8649 -11.8649 -11.7589 -11.7589 -11.7091 -11.7091 0.8136 0.8136 2.8812 2.8812 5.8418 5.8418 7.2006 7.2006 8.2631 8.2631 8.9124 8.9124 9.6978 9.6978 10.7987 10.7987 11.2758 11.2758 12.4009 12.4010 13.0199 13.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3759-0.7460 ( 2530 PWs) bands (ev): -32.1942 -32.1942 -32.1942 -32.1942 -13.2592 -13.2592 -13.2586 -13.2586 -11.9279 -11.9279 -11.8956 -11.8956 -11.7488 -11.7488 -11.7142 -11.7142 1.8725 1.8725 1.8849 1.8849 6.2605 6.2605 6.2785 6.2785 8.4632 8.4632 8.4726 8.4726 10.3080 10.3080 10.3241 10.3241 11.3634 11.3634 11.3811 11.3811 13.9324 13.9399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1307-0.0000 ( 2520 PWs) bands (ev): -32.2138 -32.2138 -32.1909 -32.1909 -13.2564 -13.2564 -13.1756 -13.1756 -11.8848 -11.8848 -11.8026 -11.8026 -11.7375 -11.7375 -11.6930 -11.6930 -0.3355 -0.3355 2.8130 2.8130 7.8733 7.8733 8.4755 8.4755 8.8455 8.8455 9.1472 9.1472 10.0960 10.0960 11.3362 11.3362 11.6510 11.6510 12.1430 12.1430 12.3074 12.3075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1307 0.2487 ( 2526 PWs) bands (ev): -32.2104 -32.2104 -32.1906 -32.1906 -13.2600 -13.2600 -13.1901 -13.1901 -11.8957 -11.8957 -11.8035 -11.8035 -11.7665 -11.7665 -11.6928 -11.6928 -0.0673 -0.0673 2.9697 2.9697 6.8617 6.8617 8.1380 8.1380 8.4423 8.4423 9.4986 9.4986 10.3194 10.3194 10.9011 10.9011 11.3345 11.3345 11.6849 11.6849 12.4771 12.4771 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1307 0.4973 ( 2527 PWs) bands (ev): -32.2024 -32.2024 -32.1910 -32.1910 -13.2646 -13.2646 -13.2243 -13.2243 -11.9142 -11.9142 -11.8554 -11.8554 -11.7600 -11.7600 -11.7049 -11.7049 0.7029 0.7029 2.9140 2.9140 5.7024 5.7024 7.5688 7.5688 8.3876 8.3876 9.1752 9.1752 9.3661 9.3661 10.4175 10.4175 11.7667 11.7667 12.5255 12.5256 12.6263 12.6264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1307-0.7460 ( 2518 PWs) bands (ev): -32.1948 -32.1948 -32.1948 -32.1948 -13.2549 -13.2549 -13.2549 -13.2549 -11.9052 -11.9052 -11.9052 -11.9052 -11.7298 -11.7298 -11.7298 -11.7298 1.8545 1.8545 1.8545 1.8545 6.3050 6.3050 6.3050 6.3050 8.5510 8.5510 8.5510 8.5510 9.8011 9.8011 9.8011 9.8011 12.4612 12.4612 12.4612 12.4612 12.9835 12.9835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145-0.0000 ( 2530 PWs) bands (ev): -32.2168 -32.2168 -32.1866 -32.1866 -13.2728 -13.2728 -13.1696 -13.1696 -11.9095 -11.9095 -11.8081 -11.8081 -11.7465 -11.7465 -11.6715 -11.6715 -0.2830 -0.2830 3.1335 3.1335 7.1698 7.1698 8.0788 8.0788 8.6813 8.6813 9.1816 9.1816 10.7552 10.7552 10.8297 10.8297 11.4213 11.4213 12.0084 12.0084 12.1690 12.1690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145 0.2487 ( 2530 PWs) bands (ev): -32.2129 -32.2129 -32.1867 -32.1867 -13.2734 -13.2734 -13.1843 -13.1843 -11.9100 -11.9100 -11.8090 -11.8090 -11.7721 -11.7721 -11.6869 -11.6869 -0.0294 -0.0294 3.1863 3.1863 6.9192 6.9192 7.6549 7.6549 8.1189 8.1189 9.1988 9.1988 10.0394 10.0394 11.1676 11.1676 11.5457 11.5457 12.0757 12.0757 12.7651 12.7651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145 0.4973 ( 2527 PWs) bands (ev): -32.2036 -32.2036 -32.1885 -32.1885 -13.2712 -13.2712 -13.2200 -13.2200 -11.9129 -11.9129 -11.8397 -11.8397 -11.7882 -11.7882 -11.7168 -11.7168 0.6968 0.6968 2.8565 2.8565 6.1482 6.1482 7.5602 7.5602 8.0541 8.0541 8.8164 8.8164 9.2932 9.2932 10.3536 10.3536 12.1077 12.1077 13.0225 13.0225 13.1399 13.1399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145-0.7460 ( 2510 PWs) bands (ev): -32.1941 -32.1941 -32.1941 -32.1941 -13.2556 -13.2556 -13.2538 -13.2538 -11.9030 -11.9030 -11.8842 -11.8842 -11.7648 -11.7648 -11.7428 -11.7428 1.7770 1.7770 1.7842 1.7842 6.6521 6.6521 6.6591 6.6591 8.3632 8.3632 8.3637 8.3637 9.6264 9.6264 9.6274 9.6274 12.4756 12.4756 12.4893 12.4893 13.7633 13.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5396 0.0000 ( 2556 PWs) bands (ev): -32.2112 -32.2112 -32.1885 -32.1885 -13.2692 -13.2692 -13.2078 -13.2078 -11.9135 -11.9135 -11.8517 -11.8517 -11.7622 -11.7622 -11.6700 -11.6700 0.2093 0.2093 3.8566 3.8566 5.9060 5.9060 7.2113 7.2113 8.1234 8.1234 8.3118 8.3118 10.4466 10.4466 11.2092 11.2092 11.7475 11.7475 12.4054 12.4054 12.4522 12.4522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5396 0.2487 ( 2536 PWs) bands (ev): -32.2077 -32.2077 -32.1880 -32.1880 -13.2708 -13.2708 -13.2173 -13.2173 -11.9174 -11.9174 -11.8451 -11.8451 -11.7842 -11.7842 -11.6911 -11.6911 0.3846 0.3846 3.5620 3.5620 6.1638 6.1638 7.4358 7.4358 7.7121 7.7121 8.2224 8.2224 10.0553 10.0553 10.9052 10.9052 12.1907 12.1907 12.3768 12.3768 12.7429 12.7429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5396 0.4973 ( 2518 PWs) bands (ev): -32.1997 -32.1997 -32.1884 -32.1884 -13.2722 -13.2722 -13.2410 -13.2410 -11.9200 -11.9200 -11.8581 -11.8581 -11.8019 -11.8019 -11.7337 -11.7337 0.9025 0.9025 2.7253 2.7253 6.7982 6.7982 7.4308 7.4308 7.4730 7.4730 8.3838 8.3838 9.5024 9.5024 10.2609 10.2609 12.7840 12.7840 12.8099 12.8099 13.2489 13.2489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5396-0.7460 ( 2528 PWs) bands (ev): -32.1922 -32.1922 -32.1922 -32.1922 -13.2636 -13.2636 -13.2636 -13.2636 -11.9013 -11.9013 -11.9013 -11.9013 -11.7732 -11.7732 -11.7732 -11.7732 1.7258 1.7258 1.7258 1.7258 7.1487 7.1487 7.1487 7.1487 8.0358 8.0358 8.0358 8.0358 9.7188 9.7188 9.7188 9.7188 13.2711 13.2711 13.2712 13.2712 13.5639 13.5639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2944 0.0000 ( 2541 PWs) bands (ev): -32.2103 -32.2103 -32.1906 -32.1906 -13.2618 -13.2618 -13.2039 -13.2039 -11.9038 -11.9038 -11.8382 -11.8382 -11.7563 -11.7563 -11.6805 -11.6805 0.0757 0.0757 3.5038 3.5038 6.3576 6.3576 7.6871 7.6871 8.2576 8.2576 8.5873 8.5873 10.7515 10.7515 10.8132 10.8132 11.1297 11.1297 12.1333 12.1334 12.4637 12.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2944 0.2487 ( 2541 PWs) bands (ev): -32.2071 -32.2071 -32.1900 -32.1900 -13.2645 -13.2645 -13.2143 -13.2143 -11.9112 -11.9112 -11.8348 -11.8348 -11.7770 -11.7770 -11.6960 -11.6960 0.2804 0.2804 3.3874 3.3874 6.5672 6.5672 7.2095 7.2095 7.9605 7.9605 8.5578 8.5578 10.0397 10.0397 10.9930 10.9930 11.6489 11.6489 12.3962 12.3962 12.7705 12.7705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2944 0.4973 ( 2525 PWs) bands (ev): -32.1997 -32.1997 -32.1898 -32.1898 -13.2684 -13.2684 -13.2393 -13.2393 -11.9229 -11.9229 -11.8551 -11.8551 -11.7918 -11.7918 -11.7242 -11.7242 0.8737 0.8737 2.7807 2.7807 6.5833 6.5833 7.0096 7.0096 7.8857 7.8857 8.5233 8.5233 9.5832 9.5832 10.4501 10.4501 11.8595 11.8595 12.8168 12.8168 13.6574 13.6574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2944-0.7460 ( 2536 PWs) bands (ev): -32.1929 -32.1929 -32.1929 -32.1929 -13.2622 -13.2622 -13.2615 -13.2615 -11.9237 -11.9237 -11.8827 -11.8827 -11.7829 -11.7829 -11.7396 -11.7396 1.7751 1.7751 1.7865 1.7865 6.7597 6.7597 6.7810 6.7810 8.2361 8.2361 8.2369 8.2369 9.8564 9.8564 9.8587 9.8587 12.2624 12.2624 12.2862 12.2862 14.2094 14.2111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0492 0.0000 ( 2535 PWs) bands (ev): -32.2075 -32.2075 -32.1960 -32.1960 -13.2411 -13.2411 -13.2025 -13.2025 -11.8727 -11.8727 -11.8209 -11.8209 -11.7434 -11.7434 -11.7041 -11.7041 -0.1447 -0.1447 2.9263 2.9263 7.5331 7.5331 8.0179 8.0179 8.5818 8.5818 9.4895 9.4895 10.1926 10.1926 10.4783 10.4783 11.5942 11.5942 11.7935 11.7935 12.2906 12.2906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4677 0.4677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0492 0.2487 ( 2539 PWs) bands (ev): -32.2048 -32.2048 -32.1949 -32.1949 -13.2471 -13.2471 -13.2135 -13.2135 -11.8918 -11.8918 -11.8221 -11.8221 -11.7627 -11.7627 -11.7034 -11.7034 0.1024 0.1024 3.0370 3.0370 6.9410 6.9410 7.6081 7.6081 8.1386 8.1386 9.4428 9.4428 9.8386 9.8386 11.2112 11.2112 11.4614 11.4614 12.1480 12.1480 12.4432 12.4433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0492 0.4973 ( 2531 PWs) bands (ev): -32.1989 -32.1989 -32.1932 -32.1932 -13.2587 -13.2587 -13.2391 -13.2391 -11.9199 -11.9199 -11.8649 -11.8649 -11.7589 -11.7589 -11.7091 -11.7091 0.8136 0.8136 2.8812 2.8812 5.8418 5.8418 7.2006 7.2006 8.2631 8.2631 8.9124 8.9124 9.6978 9.6978 10.7987 10.7987 11.2758 11.2758 12.4009 12.4010 13.0199 13.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0492-0.7460 ( 2530 PWs) bands (ev): -32.1942 -32.1942 -32.1942 -32.1942 -13.2592 -13.2592 -13.2586 -13.2586 -11.9279 -11.9279 -11.8956 -11.8956 -11.7488 -11.7488 -11.7142 -11.7142 1.8725 1.8725 1.8849 1.8849 6.2605 6.2605 6.2785 6.2785 8.4632 8.4632 8.4726 8.4726 10.3080 10.3080 10.3241 10.3241 11.3634 11.3634 11.3811 11.3811 13.9333 13.9364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2752 0.0000 ( 2520 PWs) bands (ev): -32.2026 -32.2026 -32.2022 -32.2022 -13.2204 -13.2204 -13.2124 -13.2124 -11.8340 -11.8340 -11.8335 -11.8335 -11.7403 -11.7403 -11.7139 -11.7139 -0.2362 -0.2362 2.6760 2.6760 8.0831 8.0831 8.5447 8.5447 8.7916 8.7916 9.3631 9.3631 9.4604 9.4604 11.6252 11.6252 11.9408 11.9409 12.1869 12.1870 12.2252 12.2261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.2752 0.2487 ( 2520 PWs) bands (ev): -32.2007 -32.2007 -32.2002 -32.2002 -13.2305 -13.2305 -13.2215 -13.2215 -11.8772 -11.8772 -11.8212 -11.8212 -11.7574 -11.7574 -11.7042 -11.7042 0.0260 0.0260 2.8634 2.8634 6.8542 6.8542 8.0637 8.0637 8.5344 8.5344 9.4066 9.4066 10.4676 10.4676 11.0799 11.0799 11.3599 11.3599 11.8176 11.8176 11.8954 11.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.2752 0.4973 ( 2534 PWs) bands (ev): -32.1968 -32.1968 -32.1966 -32.1966 -13.2502 -13.2502 -13.2432 -13.2432 -11.9141 -11.9141 -11.8741 -11.8741 -11.7386 -11.7386 -11.7044 -11.7044 0.7826 0.7826 2.9256 2.9256 5.5254 5.5254 7.3551 7.3551 8.5049 8.5049 9.2776 9.2776 9.5239 9.5239 10.7671 10.7671 11.4236 11.4236 12.0918 12.0918 12.9836 12.9838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.2752-0.7460 ( 2508 PWs) bands (ev): -32.1947 -32.1947 -32.1947 -32.1947 -13.2578 -13.2578 -13.2578 -13.2578 -11.9158 -11.9158 -11.9158 -11.9158 -11.7163 -11.7163 -11.7163 -11.7163 1.9201 1.9201 1.9201 1.9201 6.0796 6.0796 6.0796 6.0796 8.6604 8.6604 8.6604 8.6604 10.0791 10.0791 10.0791 10.0791 12.1222 12.1222 12.1223 12.1223 12.5702 12.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1909 ev ! total energy = -190.85503773 Ry Harris-Foulkes estimate = -190.85503773 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -32.82719289 Ry hartree contribution = 27.21200647 Ry xc contribution = -49.25273618 Ry ewald contribution = -135.98692909 Ry smearing contrib. (-TS) = -0.00018603 Ry convergence has been achieved in 8 iterations Writing output data file YGe.save init_run : 2.25s CPU 2.37s WALL ( 1 calls) electrons : 41.98s CPU 42.99s WALL ( 1 calls) Called by init_run: wfcinit : 2.08s CPU 2.14s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.49s CPU 36.38s WALL ( 9 calls) sum_band : 6.13s CPU 6.21s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.04s WALL ( 9 calls) newd : 0.31s CPU 0.32s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 1520 calls) cegterg : 34.16s CPU 34.84s WALL ( 720 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.55s WALL ( 720 calls) addusdens : 0.16s CPU 0.17s WALL ( 9 calls) Called by *egterg: h_psi : 22.14s CPU 22.47s WALL ( 3071 calls) s_psi : 1.29s CPU 1.39s WALL ( 3071 calls) g_psi : 0.03s CPU 0.04s WALL ( 2271 calls) cdiaghg : 10.36s CPU 10.54s WALL ( 2911 calls) cegterg:over : 0.76s CPU 0.80s WALL ( 2271 calls) cegterg:upda : 0.50s CPU 0.55s WALL ( 2271 calls) cegterg:last : 0.24s CPU 0.26s WALL ( 720 calls) cdiaghg:chol : 0.59s CPU 0.57s WALL ( 2911 calls) cdiaghg:inve : 0.28s CPU 0.27s WALL ( 2911 calls) cdiaghg:para : 0.53s CPU 0.61s WALL ( 5822 calls) Called by h_psi: h_psi:vloc : 19.65s CPU 20.00s WALL ( 3071 calls) h_psi:vnl : 2.44s CPU 2.44s WALL ( 3071 calls) add_vuspsi : 1.24s CPU 1.26s WALL ( 3071 calls) General routines calbec : 1.55s CPU 1.53s WALL ( 3791 calls) fft : 0.06s CPU 0.08s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 21.34s CPU 21.74s WALL ( 358688 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 8.58s CPU 8.68s WALL ( 359033 calls) PWSCF : 47.52s CPU 51.93s WALL This run was terminated on: 18:53:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=