Program PWSCF v.5.1.1 starts on 21Jul2015 at 6:56:53 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 36 30 9 972 738 127 Max 37 31 10 979 753 132 Sum 1773 1487 457 46835 35643 6213 bravais-lattice index = 14 lattice parameter (alat) = 11.7256 a.u. unit-cell volume = 747.7764 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 240.0000 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)= 11.725608 celldm(2)= 1.000000 celldm(3)= 0.684553 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.735452 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.735452 0.677577 0.000000 ) a(3) = ( 0.000000 0.000000 0.684553 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.085415 -0.000000 ) b(2) = ( 0.000000 1.475847 -0.000000 ) b(3) = ( 0.000000 0.000000 1.460807 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 La 3.00 138.90550 La( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( -0.3422765 ) 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 ) ( 0.3422765 ) 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 0.2434679), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4869358), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.7304036), wk = 0.0046296 k( 5) = ( 0.0000000 0.2459745 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.2459745 0.2434679), wk = 0.0185185 k( 7) = ( 0.0000000 0.2459745 0.4869358), wk = 0.0185185 k( 8) = ( 0.0000000 0.2459745 -0.7304036), wk = 0.0092593 k( 9) = ( 0.0000000 0.4919491 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.4919491 0.2434679), wk = 0.0185185 k( 11) = ( 0.0000000 0.4919491 0.4869358), wk = 0.0185185 k( 12) = ( 0.0000000 0.4919491 -0.7304036), wk = 0.0092593 k( 13) = ( 0.0000000 -0.7379236 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.7379236 0.2434679), wk = 0.0092593 k( 15) = ( 0.0000000 -0.7379236 0.4869358), wk = 0.0092593 k( 16) = ( 0.0000000 -0.7379236 -0.7304036), wk = 0.0046296 k( 17) = ( 0.1666667 0.1809025 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.1809025 0.2434679), wk = 0.0185185 k( 19) = ( 0.1666667 0.1809025 0.4869358), wk = 0.0185185 k( 20) = ( 0.1666667 0.1809025 -0.7304036), wk = 0.0092593 k( 21) = ( 0.1666667 0.4268770 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.4268770 0.2434679), wk = 0.0185185 k( 23) = ( 0.1666667 0.4268770 0.4869358), wk = 0.0185185 k( 24) = ( 0.1666667 0.4268770 -0.7304036), wk = 0.0092593 k( 25) = ( 0.1666667 0.6728515 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.6728515 0.2434679), wk = 0.0185185 k( 27) = ( 0.1666667 0.6728515 0.4869358), wk = 0.0185185 k( 28) = ( 0.1666667 0.6728515 -0.7304036), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5570212 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5570212 0.2434679), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5570212 0.4869358), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5570212 -0.7304036), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3110466 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3110466 0.2434679), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3110466 0.4869358), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3110466 -0.7304036), wk = 0.0092593 k( 37) = ( 0.1666667 -0.0650721 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.0650721 0.2434679), wk = 0.0185185 k( 39) = ( 0.1666667 -0.0650721 0.4869358), wk = 0.0185185 k( 40) = ( 0.1666667 -0.0650721 -0.7304036), wk = 0.0092593 k( 41) = ( 0.3333333 0.3618049 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.3618049 0.2434679), wk = 0.0185185 k( 43) = ( 0.3333333 0.3618049 0.4869358), wk = 0.0185185 k( 44) = ( 0.3333333 0.3618049 -0.7304036), wk = 0.0092593 k( 45) = ( 0.3333333 0.6077795 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.6077795 0.2434679), wk = 0.0185185 k( 47) = ( 0.3333333 0.6077795 0.4869358), wk = 0.0185185 k( 48) = ( 0.3333333 0.6077795 -0.7304036), wk = 0.0092593 k( 49) = ( 0.3333333 0.8537540 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.8537540 0.2434679), wk = 0.0185185 k( 51) = ( 0.3333333 0.8537540 0.4869358), wk = 0.0185185 k( 52) = ( 0.3333333 0.8537540 -0.7304036), wk = 0.0092593 k( 53) = ( 0.3333333 -0.3761187 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.3761187 0.2434679), wk = 0.0185185 k( 55) = ( 0.3333333 -0.3761187 0.4869358), wk = 0.0185185 k( 56) = ( 0.3333333 -0.3761187 -0.7304036), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1301442 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1301442 0.2434679), wk = 0.0185185 k( 59) = ( 0.3333333 -0.1301442 0.4869358), wk = 0.0185185 k( 60) = ( 0.3333333 -0.1301442 -0.7304036), wk = 0.0092593 k( 61) = ( 0.3333333 0.1158304 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 0.1158304 0.2434679), wk = 0.0185185 k( 63) = ( 0.3333333 0.1158304 0.4869358), wk = 0.0185185 k( 64) = ( 0.3333333 0.1158304 -0.7304036), wk = 0.0092593 k( 65) = ( -0.5000000 -0.5427074 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.5427074 0.2434679), wk = 0.0092593 k( 67) = ( -0.5000000 -0.5427074 0.4869358), wk = 0.0092593 k( 68) = ( -0.5000000 -0.5427074 -0.7304036), wk = 0.0046296 k( 69) = ( -0.5000000 -0.2967328 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 -0.2967328 0.2434679), wk = 0.0185185 k( 71) = ( -0.5000000 -0.2967328 0.4869358), wk = 0.0185185 k( 72) = ( -0.5000000 -0.2967328 -0.7304036), wk = 0.0092593 k( 73) = ( -0.5000000 -0.0507583 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 -0.0507583 0.2434679), wk = 0.0185185 k( 75) = ( -0.5000000 -0.0507583 0.4869358), wk = 0.0185185 k( 76) = ( -0.5000000 -0.0507583 -0.7304036), wk = 0.0092593 k( 77) = ( -0.5000000 -1.2806310 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -1.2806310 0.2434679), wk = 0.0092593 k( 79) = ( -0.5000000 -1.2806310 0.4869358), wk = 0.0092593 k( 80) = ( -0.5000000 -1.2806310 -0.7304036), 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: 46835 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 35643 G-vectors FFT dimensions: ( 54, 54, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 202, 40) NL pseudopotentials 0.20 Mb ( 101, 128) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 979) G-vector shells 0.00 Mb ( 504) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 202, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.16 Mb ( 128, 2, 40) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 31.97738, renormalised to 32.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 43.8 secs per-process dynamical memory: 47.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 = 2.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 70.7 secs total energy = -352.66531952 Ry Harris-Foulkes estimate = -352.70122232 Ry estimated scf accuracy < 0.10340073 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 83.4 secs total energy = -352.67480336 Ry Harris-Foulkes estimate = -352.67748510 Ry estimated scf accuracy < 0.01232933 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-05, avg # of iterations = 2.5 total cpu time spent up to now is 96.4 secs total energy = -352.67541029 Ry Harris-Foulkes estimate = -352.67598531 Ry estimated scf accuracy < 0.00410736 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.28E-05, avg # of iterations = 4.6 total cpu time spent up to now is 111.7 secs total energy = -352.67570585 Ry Harris-Foulkes estimate = -352.67579251 Ry estimated scf accuracy < 0.00070169 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 6.2 total cpu time spent up to now is 133.1 secs total energy = -352.67583019 Ry Harris-Foulkes estimate = -352.67588201 Ry estimated scf accuracy < 0.00012603 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 3.8 total cpu time spent up to now is 148.3 secs total energy = -352.67586588 Ry Harris-Foulkes estimate = -352.67590393 Ry estimated scf accuracy < 0.00013590 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 2.0 total cpu time spent up to now is 160.5 secs total energy = -352.67587945 Ry Harris-Foulkes estimate = -352.67588188 Ry estimated scf accuracy < 0.00000547 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.9 total cpu time spent up to now is 181.5 secs total energy = -352.67588349 Ry Harris-Foulkes estimate = -352.67588371 Ry estimated scf accuracy < 0.00000273 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.52E-09, avg # of iterations = 2.0 total cpu time spent up to now is 194.0 secs total energy = -352.67588274 Ry Harris-Foulkes estimate = -352.67588380 Ry estimated scf accuracy < 0.00000281 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.52E-09, avg # of iterations = 2.1 total cpu time spent up to now is 206.5 secs total energy = -352.67588327 Ry Harris-Foulkes estimate = -352.67588329 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 4.2 total cpu time spent up to now is 225.7 secs total energy = -352.67588329 Ry Harris-Foulkes estimate = -352.67588330 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.28E-11, avg # of iterations = 1.1 total cpu time spent up to now is 236.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4435 PWs) bands (ev): -7.9829 -7.9829 -7.9294 -7.9294 -7.9131 -7.9131 -7.9123 -7.9123 -7.5183 -7.5183 -7.5113 -7.5113 -7.4496 -7.4496 -7.4094 -7.4094 -7.3734 -7.3734 -7.3575 -7.3575 -1.4948 -1.4948 2.1099 2.1099 5.4728 5.4728 5.6454 5.6454 5.8981 5.8981 6.4703 6.4703 7.3727 7.3727 7.8738 7.8738 8.3113 8.3113 8.9487 8.9487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2435 ( 4458 PWs) bands (ev): -7.9832 -7.9832 -7.9336 -7.9336 -7.9111 -7.9111 -7.9032 -7.9032 -7.5189 -7.5189 -7.5102 -7.5102 -7.4408 -7.4408 -7.4176 -7.4176 -7.3812 -7.3812 -7.3503 -7.3503 -1.2379 -1.2379 2.1872 2.1872 4.9188 4.9188 5.6892 5.6892 5.7247 5.7247 6.5518 6.5518 7.0338 7.0338 7.1770 7.1770 8.2539 8.2539 9.2863 9.2864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4869 ( 4474 PWs) bands (ev): -7.9756 -7.9756 -7.9426 -7.9426 -7.9054 -7.9054 -7.8954 -7.8954 -7.5171 -7.5171 -7.5079 -7.5079 -7.4308 -7.4308 -7.4238 -7.4238 -7.3837 -7.3837 -7.3521 -7.3521 -0.5002 -0.5002 1.8042 1.8042 4.3185 4.3185 5.4317 5.4317 6.0478 6.0478 6.1410 6.1410 6.1990 6.1990 6.5789 6.5789 9.0378 9.0378 9.9751 9.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7304 ( 4498 PWs) bands (ev): -7.9586 -7.9586 -7.9586 -7.9586 -7.8984 -7.8984 -7.8984 -7.8984 -7.5114 -7.5114 -7.5114 -7.5114 -7.4267 -7.4267 -7.4267 -7.4267 -7.3686 -7.3686 -7.3686 -7.3686 0.6173 0.6173 0.6173 0.6173 4.9732 4.9732 4.9732 4.9732 5.5299 5.5299 5.5299 5.5299 6.4306 6.4306 6.4306 6.4306 10.2278 10.2279 10.2281 10.2283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0054 0.0054 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2460-0.0000 ( 4448 PWs) bands (ev): -7.9828 -7.9828 -7.9281 -7.9281 -7.9132 -7.9132 -7.9105 -7.9105 -7.5176 -7.5176 -7.5118 -7.5118 -7.4481 -7.4481 -7.4073 -7.4073 -7.3736 -7.3736 -7.3579 -7.3579 -1.3147 -1.3147 2.3062 2.3062 4.4767 4.4767 5.7477 5.7477 6.3463 6.3463 6.7266 6.7266 7.5060 7.5060 7.6494 7.6494 7.8588 7.8588 8.3709 8.3709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7272 0.7272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2460 0.2435 ( 4459 PWs) bands (ev): -7.9825 -7.9825 -7.9328 -7.9328 -7.9104 -7.9104 -7.9030 -7.9030 -7.5179 -7.5179 -7.5102 -7.5102 -7.4401 -7.4401 -7.4169 -7.4169 -7.3808 -7.3808 -7.3499 -7.3499 -1.0816 -1.0816 2.3099 2.3099 4.6520 4.6520 5.1367 5.1367 6.0869 6.0869 6.4355 6.4355 7.0197 7.0197 7.2360 7.2360 8.3652 8.3652 8.9715 8.9716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2460 0.4869 ( 4478 PWs) bands (ev): -7.9749 -7.9749 -7.9423 -7.9423 -7.9049 -7.9049 -7.8959 -7.8959 -7.5167 -7.5167 -7.5078 -7.5078 -7.4315 -7.4315 -7.4235 -7.4235 -7.3825 -7.3825 -7.3516 -7.3516 -0.4124 -0.4124 1.7526 1.7526 4.5174 4.5174 5.2505 5.2505 5.9081 5.9081 6.0971 6.0971 6.2920 6.2920 6.5844 6.5844 9.2515 9.2515 9.7728 9.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2460-0.7304 ( 4496 PWs) bands (ev): -7.9587 -7.9587 -7.9577 -7.9577 -7.8987 -7.8987 -7.8984 -7.8984 -7.5123 -7.5123 -7.5109 -7.5109 -7.4267 -7.4267 -7.4260 -7.4260 -7.3683 -7.3683 -7.3677 -7.3677 0.6044 0.6044 0.6127 0.6127 5.0627 5.0627 5.0865 5.0865 5.6726 5.6726 5.6801 5.6801 6.2938 6.2938 6.3141 6.3141 10.0828 10.0828 10.1155 10.1155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.9921 0.9660 0.9660 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4919-0.0000 ( 4461 PWs) bands (ev): -7.9823 -7.9823 -7.9260 -7.9260 -7.9112 -7.9112 -7.9087 -7.9087 -7.5164 -7.5164 -7.5125 -7.5125 -7.4449 -7.4449 -7.4032 -7.4032 -7.3739 -7.3739 -7.3588 -7.3588 -0.9469 -0.9469 2.7541 2.7541 4.0378 4.0378 5.3736 5.3736 5.7642 5.7642 6.4746 6.4746 7.3270 7.3270 7.7351 7.7351 8.2349 8.2349 8.3937 8.3937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4919 0.2435 ( 4468 PWs) bands (ev): -7.9813 -7.9813 -7.9311 -7.9311 -7.9088 -7.9088 -7.9025 -7.9025 -7.5161 -7.5161 -7.5103 -7.5103 -7.4390 -7.4390 -7.4156 -7.4156 -7.3798 -7.3798 -7.3493 -7.3493 -0.7648 -0.7648 2.5275 2.5275 4.2411 4.2411 5.2239 5.2239 5.7426 5.7426 6.0958 6.0958 6.8575 6.8575 7.2707 7.2707 8.7552 8.7553 9.0234 9.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4919 0.4869 ( 4463 PWs) bands (ev): -7.9733 -7.9733 -7.9416 -7.9416 -7.9044 -7.9044 -7.8964 -7.8964 -7.5158 -7.5158 -7.5073 -7.5073 -7.4331 -7.4331 -7.4225 -7.4225 -7.3798 -7.3798 -7.3506 -7.3506 -0.2343 -0.2343 1.6454 1.6454 4.7712 4.7712 5.3180 5.3180 5.4713 5.4713 6.0606 6.0606 6.4126 6.4126 6.6167 6.6167 9.4443 9.4443 9.8748 9.8749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0200 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4919-0.7304 ( 4458 PWs) bands (ev): -7.9579 -7.9579 -7.9569 -7.9569 -7.8988 -7.8988 -7.8986 -7.8986 -7.5126 -7.5126 -7.5113 -7.5113 -7.4256 -7.4256 -7.4249 -7.4249 -7.3671 -7.3671 -7.3664 -7.3664 0.5995 0.5995 0.6060 0.6060 5.0808 5.0808 5.1249 5.1249 5.7512 5.7512 5.7710 5.7710 6.4511 6.4511 6.4780 6.4780 9.8759 9.8759 9.9009 9.9009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7379 0.0000 ( 4432 PWs) bands (ev): -7.9819 -7.9819 -7.9248 -7.9248 -7.9095 -7.9095 -7.9083 -7.9083 -7.5156 -7.5156 -7.5127 -7.5127 -7.4432 -7.4432 -7.4011 -7.4011 -7.3738 -7.3738 -7.3592 -7.3592 -0.7653 -0.7653 3.0429 3.0429 4.2238 4.2238 4.8715 4.8715 5.4714 5.4714 5.9510 5.9510 7.1330 7.1330 7.6026 7.6026 8.7446 8.7446 9.0826 9.0826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7379 0.2435 ( 4456 PWs) bands (ev): -7.9807 -7.9807 -7.9302 -7.9302 -7.9079 -7.9079 -7.9022 -7.9022 -7.5151 -7.5151 -7.5103 -7.5103 -7.4384 -7.4384 -7.4151 -7.4151 -7.3791 -7.3791 -7.3489 -7.3489 -0.6076 -0.6076 2.6053 2.6053 4.3418 4.3418 5.1882 5.1882 5.6077 5.6077 5.7188 5.7188 6.8026 6.8026 7.1292 7.1292 9.0391 9.0391 9.4091 9.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7379 0.4869 ( 4464 PWs) bands (ev): -7.9726 -7.9726 -7.9412 -7.9412 -7.9044 -7.9044 -7.8964 -7.8964 -7.5153 -7.5153 -7.5072 -7.5072 -7.4341 -7.4341 -7.4219 -7.4219 -7.3785 -7.3785 -7.3502 -7.3502 -0.1425 -0.1425 1.5859 1.5859 4.9091 4.9091 5.1146 5.1146 5.5783 5.5783 6.0307 6.0307 6.4255 6.4255 6.6318 6.6318 9.7248 9.7248 10.0290 10.0290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7379-0.7304 ( 4460 PWs) bands (ev): -7.9570 -7.9570 -7.9570 -7.9570 -7.8989 -7.8989 -7.8989 -7.8989 -7.5122 -7.5122 -7.5122 -7.5122 -7.4248 -7.4248 -7.4248 -7.4248 -7.3662 -7.3662 -7.3662 -7.3662 0.6062 0.6062 0.6062 0.6062 4.9921 4.9921 4.9921 4.9921 5.7915 5.7915 5.7915 5.7915 6.6775 6.6775 6.6775 6.6776 10.1161 10.1161 10.1161 10.1161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1809-0.0000 ( 4448 PWs) bands (ev): -7.9828 -7.9828 -7.9281 -7.9281 -7.9132 -7.9132 -7.9105 -7.9105 -7.5176 -7.5176 -7.5118 -7.5118 -7.4481 -7.4481 -7.4073 -7.4073 -7.3736 -7.3736 -7.3579 -7.3579 -1.3147 -1.3147 2.3062 2.3062 4.4767 4.4767 5.7477 5.7477 6.3463 6.3463 6.7266 6.7266 7.5060 7.5060 7.6494 7.6494 7.8588 7.8588 8.3709 8.3709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7272 0.7272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1809 0.2435 ( 4459 PWs) bands (ev): -7.9825 -7.9825 -7.9328 -7.9328 -7.9104 -7.9104 -7.9030 -7.9030 -7.5179 -7.5179 -7.5102 -7.5102 -7.4401 -7.4401 -7.4169 -7.4169 -7.3808 -7.3808 -7.3499 -7.3499 -1.0816 -1.0816 2.3099 2.3099 4.6520 4.6520 5.1367 5.1367 6.0869 6.0869 6.4355 6.4355 7.0197 7.0197 7.2360 7.2360 8.3652 8.3652 8.9716 8.9716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1809 0.4869 ( 4478 PWs) bands (ev): -7.9749 -7.9749 -7.9423 -7.9423 -7.9049 -7.9049 -7.8959 -7.8959 -7.5167 -7.5167 -7.5078 -7.5078 -7.4315 -7.4315 -7.4235 -7.4235 -7.3825 -7.3825 -7.3516 -7.3516 -0.4124 -0.4124 1.7526 1.7526 4.5174 4.5174 5.2505 5.2505 5.9081 5.9081 6.0971 6.0971 6.2920 6.2920 6.5844 6.5844 9.2515 9.2515 9.7728 9.7728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1809-0.7304 ( 4496 PWs) bands (ev): -7.9587 -7.9587 -7.9577 -7.9577 -7.8987 -7.8987 -7.8984 -7.8984 -7.5123 -7.5123 -7.5109 -7.5109 -7.4267 -7.4267 -7.4260 -7.4260 -7.3683 -7.3683 -7.3677 -7.3677 0.6044 0.6044 0.6127 0.6127 5.0627 5.0627 5.0865 5.0865 5.6726 5.6726 5.6801 5.6801 6.2938 6.2938 6.3141 6.3141 10.0828 10.0828 10.1155 10.1155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.9921 0.9660 0.9660 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4269-0.0000 ( 4457 PWs) bands (ev): -7.9824 -7.9824 -7.9263 -7.9263 -7.9113 -7.9113 -7.9081 -7.9081 -7.5164 -7.5164 -7.5123 -7.5123 -7.4448 -7.4448 -7.4031 -7.4031 -7.3736 -7.3736 -7.3589 -7.3589 -0.9798 -0.9798 2.9062 2.9062 3.6512 3.6512 5.3848 5.3848 5.8572 5.8572 6.9204 6.9204 7.5921 7.5921 7.6669 7.6669 7.7594 7.7594 8.5740 8.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4269 0.2435 ( 4450 PWs) bands (ev): -7.9813 -7.9813 -7.9312 -7.9312 -7.9087 -7.9087 -7.9021 -7.9021 -7.5160 -7.5160 -7.5102 -7.5102 -7.4389 -7.4389 -7.4154 -7.4154 -7.3797 -7.3797 -7.3492 -7.3492 -0.7994 -0.7994 2.5825 2.5825 3.9950 3.9950 5.2144 5.2144 5.7687 5.7687 6.4159 6.4159 7.0197 7.0197 7.1695 7.1695 8.7749 8.7749 8.9797 8.9797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4269 0.4869 ( 4473 PWs) bands (ev): -7.9734 -7.9734 -7.9417 -7.9417 -7.9043 -7.9043 -7.8961 -7.8961 -7.5158 -7.5158 -7.5075 -7.5075 -7.4331 -7.4331 -7.4224 -7.4224 -7.3799 -7.3799 -7.3508 -7.3508 -0.2729 -0.2729 1.6219 1.6219 4.8514 4.8514 5.1147 5.1147 5.7553 5.7553 6.0778 6.0778 6.4541 6.4541 6.5499 6.5499 9.6268 9.6268 9.8623 9.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4269-0.7304 ( 4464 PWs) bands (ev): -7.9580 -7.9580 -7.9570 -7.9570 -7.8991 -7.8991 -7.8979 -7.8979 -7.5129 -7.5129 -7.5112 -7.5112 -7.4252 -7.4252 -7.4252 -7.4252 -7.3672 -7.3672 -7.3664 -7.3664 0.5618 0.5618 0.5645 0.5645 5.2227 5.2227 5.2869 5.2869 5.8183 5.8183 5.8254 5.8254 6.3042 6.3042 6.3396 6.3396 9.8385 9.8385 9.8794 9.8794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9832 0.9832 0.8133 0.8133 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6729-0.0000 ( 4447 PWs) bands (ev): -7.9820 -7.9820 -7.9248 -7.9248 -7.9100 -7.9100 -7.9079 -7.9079 -7.5156 -7.5156 -7.5128 -7.5128 -7.4433 -7.4433 -7.4012 -7.4012 -7.3739 -7.3739 -7.3593 -7.3593 -0.7663 -0.7663 3.2068 3.2068 3.8293 3.8293 4.9745 4.9745 5.4482 5.4482 6.2609 6.2609 7.3278 7.3278 7.7252 7.7252 8.3674 8.3674 8.5466 8.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6729 0.2435 ( 4460 PWs) bands (ev): -7.9807 -7.9807 -7.9302 -7.9302 -7.9081 -7.9081 -7.9021 -7.9021 -7.5151 -7.5151 -7.5103 -7.5103 -7.4384 -7.4384 -7.4151 -7.4151 -7.3791 -7.3791 -7.3489 -7.3489 -0.6089 -0.6089 2.6738 2.6738 4.0535 4.0535 5.3465 5.3465 5.4981 5.4981 5.9967 5.9967 6.9280 6.9280 7.1545 7.1545 8.5944 8.5944 9.3879 9.3883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6729 0.4869 ( 4452 PWs) bands (ev): -7.9726 -7.9726 -7.9412 -7.9412 -7.9045 -7.9045 -7.8962 -7.8962 -7.5153 -7.5153 -7.5071 -7.5071 -7.4340 -7.4340 -7.4218 -7.4218 -7.3785 -7.3785 -7.3501 -7.3501 -0.1440 -0.1440 1.5996 1.5996 4.6190 4.6190 5.2393 5.2393 5.7509 5.7509 6.1472 6.1472 6.4283 6.4283 6.6136 6.6136 9.4399 9.4399 9.9804 9.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6729-0.7304 ( 4462 PWs) bands (ev): -7.9572 -7.9572 -7.9570 -7.9570 -7.9000 -7.9000 -7.8978 -7.8978 -7.5128 -7.5128 -7.5118 -7.5118 -7.4254 -7.4254 -7.4241 -7.4241 -7.3664 -7.3664 -7.3660 -7.3660 0.5975 0.5975 0.6168 0.6168 4.9146 4.9146 4.9399 4.9399 5.8878 5.8878 5.8887 5.8887 6.6697 6.6697 6.7008 6.7008 10.0875 10.0876 10.0930 10.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5570 0.0000 ( 4439 PWs) bands (ev): -7.9822 -7.9822 -7.9252 -7.9252 -7.9111 -7.9111 -7.9096 -7.9096 -7.5162 -7.5162 -7.5126 -7.5126 -7.4453 -7.4453 -7.4033 -7.4033 -7.3743 -7.3743 -7.3585 -7.3585 -0.8818 -0.8818 2.6841 2.6841 4.4894 4.4894 5.4201 5.4201 5.5711 5.5711 6.0333 6.0333 7.2720 7.2720 7.5147 7.5147 8.3711 8.3711 8.7184 8.7184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5570 0.2435 ( 4459 PWs) bands (ev): -7.9812 -7.9812 -7.9307 -7.9307 -7.9089 -7.9089 -7.9031 -7.9031 -7.5160 -7.5160 -7.5104 -7.5104 -7.4391 -7.4391 -7.4160 -7.4160 -7.3800 -7.3800 -7.3491 -7.3491 -0.6954 -0.6954 2.5071 2.5071 4.6089 4.6089 5.0288 5.0288 5.6717 5.6717 5.9310 5.9310 6.7315 6.7315 7.3540 7.3540 8.6336 8.6336 9.0279 9.0280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5570 0.4869 ( 4476 PWs) bands (ev): -7.9732 -7.9732 -7.9414 -7.9414 -7.9049 -7.9049 -7.8969 -7.8969 -7.5158 -7.5158 -7.5072 -7.5072 -7.4334 -7.4334 -7.4229 -7.4229 -7.3799 -7.3799 -7.3505 -7.3505 -0.1544 -0.1544 1.7105 1.7105 4.6221 4.6221 4.8625 4.8625 5.7735 5.7735 6.1322 6.1322 6.4890 6.4890 6.7408 6.7408 8.7313 8.7313 9.8753 9.8753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.5570-0.7304 ( 4444 PWs) bands (ev): -7.9577 -7.9577 -7.9566 -7.9566 -7.9003 -7.9003 -7.8981 -7.8981 -7.5119 -7.5119 -7.5117 -7.5117 -7.4265 -7.4265 -7.4245 -7.4245 -7.3667 -7.3667 -7.3664 -7.3664 0.6758 0.6758 0.7028 0.7028 4.6592 4.6592 4.6629 4.6629 6.0093 6.0093 6.0300 6.0300 6.6229 6.6229 6.6490 6.6490 9.3187 9.3187 9.3314 9.3314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3110 0.0000 ( 4454 PWs) bands (ev): -7.9827 -7.9827 -7.9273 -7.9273 -7.9135 -7.9135 -7.9115 -7.9115 -7.5177 -7.5177 -7.5121 -7.5121 -7.4486 -7.4486 -7.4077 -7.4077 -7.3742 -7.3742 -7.3576 -7.3576 -1.1924 -1.1924 2.1775 2.1775 4.8737 4.8737 5.8044 5.8044 6.1021 6.1021 6.2071 6.2071 7.3198 7.3198 7.9166 7.9166 8.2032 8.2032 8.7759 8.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3110 0.2435 ( 4461 PWs) bands (ev): -7.9823 -7.9823 -7.9323 -7.9323 -7.9108 -7.9108 -7.9036 -7.9036 -7.5180 -7.5180 -7.5103 -7.5103 -7.4404 -7.4404 -7.4175 -7.4175 -7.3812 -7.3812 -7.3498 -7.3498 -0.9657 -0.9657 2.2683 2.2683 4.5955 4.5955 5.4150 5.4150 5.9989 5.9989 6.0590 6.0590 7.0021 7.0021 7.6064 7.6064 8.0158 8.0158 9.2279 9.2280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3110 0.4869 ( 4467 PWs) bands (ev): -7.9745 -7.9745 -7.9419 -7.9419 -7.9055 -7.9055 -7.8966 -7.8966 -7.5166 -7.5166 -7.5074 -7.5074 -7.4318 -7.4318 -7.4240 -7.4240 -7.3826 -7.3826 -7.3513 -7.3513 -0.3105 -0.3105 1.8464 1.8464 4.1435 4.1435 5.3246 5.3246 5.8771 5.8771 6.1892 6.1892 6.2936 6.2936 6.8767 6.8767 8.6992 8.6992 9.6050 9.6050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3110-0.7304 ( 4472 PWs) bands (ev): -7.9583 -7.9583 -7.9573 -7.9573 -7.8997 -7.8997 -7.8988 -7.8988 -7.5117 -7.5117 -7.5109 -7.5109 -7.4273 -7.4273 -7.4260 -7.4260 -7.3679 -7.3679 -7.3675 -7.3675 0.6930 0.6930 0.7116 0.7116 4.7234 4.7234 4.7241 4.7241 5.9044 5.9044 5.9185 5.9185 6.4564 6.4564 6.4673 6.4673 9.1870 9.1870 9.2185 9.2185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0651-0.0000 ( 4443 PWs) bands (ev): -7.9830 -7.9830 -7.9288 -7.9288 -7.9136 -7.9136 -7.9127 -7.9127 -7.5183 -7.5183 -7.5117 -7.5117 -7.4499 -7.4499 -7.4096 -7.4096 -7.3738 -7.3738 -7.3572 -7.3572 -1.4114 -1.4114 2.0409 2.0409 5.3051 5.3051 5.9125 5.9125 5.9550 5.9550 6.4048 6.4048 7.1660 7.1660 8.0538 8.0538 8.4188 8.4188 8.7983 8.7983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0349 0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0651 0.2435 ( 4452 PWs) bands (ev): -7.9830 -7.9830 -7.9333 -7.9333 -7.9114 -7.9114 -7.9035 -7.9035 -7.5190 -7.5190 -7.5102 -7.5102 -7.4408 -7.4408 -7.4180 -7.4180 -7.3814 -7.3814 -7.3501 -7.3501 -1.1608 -1.1608 2.1692 2.1692 4.6926 4.6926 5.7717 5.7717 5.9357 5.9357 6.3066 6.3066 7.2208 7.2208 7.3227 7.3227 8.3416 8.3416 8.6975 8.6975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9801 0.9801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0651 0.4869 ( 4478 PWs) bands (ev): -7.9754 -7.9754 -7.9423 -7.9423 -7.9058 -7.9058 -7.8959 -7.8959 -7.5171 -7.5171 -7.5077 -7.5077 -7.4311 -7.4311 -7.4240 -7.4240 -7.3839 -7.3839 -7.3519 -7.3519 -0.4387 -0.4387 1.8642 1.8642 4.0879 4.0879 5.5610 5.5610 5.9042 5.9042 6.2203 6.2203 6.2741 6.2741 6.7766 6.7766 8.9984 8.9984 9.0661 9.0661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0651-0.7304 ( 4492 PWs) bands (ev): -7.9583 -7.9583 -7.9583 -7.9583 -7.8989 -7.8989 -7.8989 -7.8989 -7.5111 -7.5111 -7.5111 -7.5111 -7.4271 -7.4271 -7.4271 -7.4271 -7.3684 -7.3684 -7.3684 -7.3684 0.6666 0.6666 0.6666 0.6666 4.8557 4.8557 4.8557 4.8557 5.6631 5.6631 5.6631 5.6631 6.4315 6.4315 6.4315 6.4315 9.7430 9.7430 9.7430 9.7430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3618-0.0000 ( 4461 PWs) bands (ev): -7.9823 -7.9823 -7.9260 -7.9260 -7.9112 -7.9112 -7.9087 -7.9087 -7.5164 -7.5164 -7.5125 -7.5125 -7.4449 -7.4449 -7.4032 -7.4032 -7.3739 -7.3739 -7.3588 -7.3588 -0.9469 -0.9469 2.7541 2.7541 4.0378 4.0378 5.3736 5.3736 5.7642 5.7642 6.4746 6.4746 7.3270 7.3270 7.7351 7.7351 8.2349 8.2349 8.3937 8.3937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3618 0.2435 ( 4468 PWs) bands (ev): -7.9813 -7.9813 -7.9311 -7.9311 -7.9088 -7.9088 -7.9025 -7.9025 -7.5161 -7.5161 -7.5103 -7.5103 -7.4390 -7.4390 -7.4156 -7.4156 -7.3798 -7.3798 -7.3493 -7.3493 -0.7648 -0.7648 2.5275 2.5275 4.2411 4.2411 5.2239 5.2239 5.7426 5.7426 6.0958 6.0958 6.8575 6.8575 7.2707 7.2707 8.7552 8.7553 9.0234 9.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3618 0.4869 ( 4463 PWs) bands (ev): -7.9733 -7.9733 -7.9416 -7.9416 -7.9044 -7.9044 -7.8964 -7.8964 -7.5158 -7.5158 -7.5073 -7.5073 -7.4331 -7.4331 -7.4225 -7.4225 -7.3798 -7.3798 -7.3506 -7.3506 -0.2343 -0.2343 1.6454 1.6454 4.7712 4.7712 5.3180 5.3180 5.4713 5.4713 6.0606 6.0606 6.4126 6.4126 6.6167 6.6167 9.4443 9.4443 9.8748 9.8750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0200 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3618-0.7304 ( 4458 PWs) bands (ev): -7.9579 -7.9579 -7.9569 -7.9569 -7.8988 -7.8988 -7.8986 -7.8986 -7.5126 -7.5126 -7.5113 -7.5113 -7.4256 -7.4256 -7.4249 -7.4249 -7.3671 -7.3671 -7.3664 -7.3664 0.5995 0.5995 0.6060 0.6060 5.0808 5.0808 5.1249 5.1249 5.7512 5.7512 5.7710 5.7710 6.4511 6.4511 6.4780 6.4780 9.8759 9.8759 9.9009 9.9009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6078-0.0000 ( 4447 PWs) bands (ev): -7.9820 -7.9820 -7.9248 -7.9248 -7.9100 -7.9100 -7.9079 -7.9079 -7.5156 -7.5156 -7.5128 -7.5128 -7.4433 -7.4433 -7.4012 -7.4012 -7.3739 -7.3739 -7.3593 -7.3593 -0.7663 -0.7663 3.2068 3.2068 3.8293 3.8293 4.9745 4.9745 5.4482 5.4482 6.2609 6.2609 7.3278 7.3278 7.7252 7.7252 8.3674 8.3674 8.5466 8.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6078 0.2435 ( 4460 PWs) bands (ev): -7.9807 -7.9807 -7.9302 -7.9302 -7.9081 -7.9081 -7.9021 -7.9021 -7.5151 -7.5151 -7.5103 -7.5103 -7.4384 -7.4384 -7.4151 -7.4151 -7.3791 -7.3791 -7.3489 -7.3489 -0.6089 -0.6089 2.6738 2.6738 4.0535 4.0535 5.3465 5.3465 5.4981 5.4981 5.9967 5.9967 6.9280 6.9280 7.1545 7.1545 8.5944 8.5944 9.3875 9.3876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6078 0.4869 ( 4452 PWs) bands (ev): -7.9726 -7.9726 -7.9412 -7.9412 -7.9045 -7.9045 -7.8962 -7.8962 -7.5153 -7.5153 -7.5071 -7.5071 -7.4340 -7.4340 -7.4218 -7.4218 -7.3785 -7.3785 -7.3501 -7.3501 -0.1440 -0.1440 1.5996 1.5996 4.6190 4.6190 5.2393 5.2393 5.7509 5.7509 6.1472 6.1472 6.4283 6.4283 6.6136 6.6136 9.4399 9.4399 9.9804 9.9805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6078-0.7304 ( 4462 PWs) bands (ev): -7.9572 -7.9572 -7.9570 -7.9570 -7.9000 -7.9000 -7.8978 -7.8978 -7.5128 -7.5128 -7.5118 -7.5118 -7.4254 -7.4254 -7.4241 -7.4241 -7.3664 -7.3664 -7.3660 -7.3660 0.5975 0.5975 0.6168 0.6168 4.9146 4.9146 4.9399 4.9399 5.8878 5.8878 5.8887 5.8887 6.6697 6.6697 6.7008 6.7008 10.0875 10.0875 10.0930 10.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8538-0.0000 ( 4440 PWs) bands (ev): -7.9821 -7.9821 -7.9249 -7.9249 -7.9112 -7.9112 -7.9100 -7.9100 -7.5163 -7.5163 -7.5127 -7.5127 -7.4454 -7.4454 -7.4035 -7.4035 -7.3744 -7.3744 -7.3585 -7.3585 -0.8498 -0.8498 2.7191 2.7191 4.4215 4.4215 5.4768 5.4768 5.8175 5.8175 5.8735 5.8735 7.0046 7.0046 7.7665 7.7665 8.1482 8.1482 8.7384 8.7385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8538 0.2435 ( 4449 PWs) bands (ev): -7.9811 -7.9811 -7.9305 -7.9305 -7.9091 -7.9091 -7.9033 -7.9033 -7.5160 -7.5160 -7.5104 -7.5104 -7.4392 -7.4392 -7.4162 -7.4162 -7.3800 -7.3800 -7.3490 -7.3490 -0.6609 -0.6609 2.5396 2.5396 4.5703 4.5703 4.9203 4.9203 5.8356 5.8356 5.9852 5.9852 6.6100 6.6100 7.6383 7.6383 8.0669 8.0669 9.1700 9.1700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8538 0.4869 ( 4463 PWs) bands (ev): -7.9731 -7.9731 -7.9412 -7.9412 -7.9052 -7.9052 -7.8970 -7.8970 -7.5158 -7.5158 -7.5070 -7.5070 -7.4334 -7.4334 -7.4230 -7.4230 -7.3799 -7.3799 -7.3504 -7.3504 -0.1132 -0.1132 1.7553 1.7553 4.5570 4.5570 4.5642 4.5642 6.0261 6.0261 6.2035 6.2035 6.5873 6.5873 6.8390 6.8390 8.2559 8.2559 9.7484 9.7484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8538-0.7304 ( 4478 PWs) bands (ev): -7.9578 -7.9578 -7.9566 -7.9566 -7.9012 -7.9012 -7.8979 -7.8979 -7.5121 -7.5121 -7.5117 -7.5117 -7.4270 -7.4270 -7.4245 -7.4245 -7.3667 -7.3667 -7.3666 -7.3666 0.7177 0.7177 0.7564 0.7564 4.4372 4.4372 4.4593 4.4593 6.2133 6.2133 6.2429 6.2429 6.6919 6.6919 6.7174 6.7174 8.9634 8.9634 8.9838 8.9838 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3761 0.0000 ( 4466 PWs) bands (ev): -7.9827 -7.9827 -7.9264 -7.9264 -7.9139 -7.9139 -7.9125 -7.9125 -7.5177 -7.5177 -7.5124 -7.5124 -7.4491 -7.4491 -7.4081 -7.4081 -7.3747 -7.3747 -7.3574 -7.3574 -1.0610 -1.0610 2.0780 2.0780 5.3125 5.3125 5.5619 5.5619 5.9158 5.9158 6.2187 6.2187 6.7854 6.7854 8.3358 8.3358 8.3781 8.3781 8.6631 8.6632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3761 0.2435 ( 4477 PWs) bands (ev): -7.9822 -7.9822 -7.9319 -7.9319 -7.9113 -7.9113 -7.9043 -7.9043 -7.5181 -7.5181 -7.5104 -7.5104 -7.4407 -7.4407 -7.4181 -7.4181 -7.3816 -7.3816 -7.3497 -7.3497 -0.8408 -0.8408 2.2314 2.2314 4.5703 4.5703 5.4663 5.4663 5.7405 5.7405 6.1818 6.1818 6.8443 6.8443 7.7597 7.7597 8.3582 8.3582 8.9629 8.9629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3761 0.4869 ( 4470 PWs) bands (ev): -7.9743 -7.9743 -7.9416 -7.9416 -7.9062 -7.9062 -7.8973 -7.8973 -7.5166 -7.5166 -7.5071 -7.5071 -7.4322 -7.4322 -7.4245 -7.4245 -7.3828 -7.3828 -7.3511 -7.3511 -0.1989 -0.1989 1.9584 1.9584 3.8179 3.8179 5.0104 5.0104 6.1770 6.1770 6.3508 6.3508 6.5363 6.5363 7.2739 7.2739 7.8834 7.8834 9.1293 9.1293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6561 0.6561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3761-0.7304 ( 4468 PWs) bands (ev): -7.9580 -7.9580 -7.9569 -7.9569 -7.9011 -7.9011 -7.8990 -7.8990 -7.5111 -7.5111 -7.5110 -7.5110 -7.4281 -7.4281 -7.4261 -7.4261 -7.3676 -7.3676 -7.3673 -7.3673 0.7933 0.7933 0.8242 0.8242 4.3351 4.3351 4.3556 4.3556 6.2010 6.2010 6.2293 6.2293 6.9504 6.9504 6.9654 6.9654 8.0722 8.0722 8.1234 8.1234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1301 0.0000 ( 4470 PWs) bands (ev): -7.9829 -7.9829 -7.9279 -7.9279 -7.9144 -7.9144 -7.9137 -7.9137 -7.5184 -7.5184 -7.5121 -7.5121 -7.4506 -7.4506 -7.4102 -7.4102 -7.3745 -7.3745 -7.3571 -7.3571 -1.2295 -1.2295 1.8930 1.8930 5.4348 5.4348 5.8017 5.8017 5.9663 5.9663 6.2792 6.2792 6.9052 6.9052 8.4885 8.4885 8.5861 8.5861 8.7470 8.7471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1301 0.2435 ( 4471 PWs) bands (ev): -7.9828 -7.9828 -7.9329 -7.9329 -7.9121 -7.9121 -7.9043 -7.9043 -7.5191 -7.5191 -7.5103 -7.5103 -7.4412 -7.4412 -7.4188 -7.4188 -7.3819 -7.3819 -7.3500 -7.3500 -0.9930 -0.9930 2.1091 2.1091 4.4904 4.4904 5.8143 5.8143 5.9830 5.9830 6.0736 6.0736 7.6313 7.6313 7.6872 7.6872 8.0870 8.0870 8.2525 8.2525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1301 0.4869 ( 4479 PWs) bands (ev): -7.9750 -7.9750 -7.9419 -7.9419 -7.9067 -7.9067 -7.8968 -7.8968 -7.5171 -7.5171 -7.5073 -7.5073 -7.4316 -7.4316 -7.4247 -7.4247 -7.3841 -7.3841 -7.3516 -7.3516 -0.3046 -0.3046 2.0015 2.0015 3.6600 3.6600 5.5477 5.5477 5.9275 5.9275 6.3415 6.3415 6.5621 6.5621 7.2302 7.2302 8.0479 8.0479 9.1946 9.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7917 0.7917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1301-0.7304 ( 4484 PWs) bands (ev): -7.9578 -7.9578 -7.9578 -7.9578 -7.9000 -7.9000 -7.9000 -7.9000 -7.5108 -7.5108 -7.5108 -7.5108 -7.4277 -7.4277 -7.4277 -7.4277 -7.3680 -7.3680 -7.3680 -7.3680 0.7752 0.7752 0.7752 0.7752 4.5295 4.5295 4.5295 4.5295 6.0042 6.0042 6.0042 6.0042 6.7045 6.7045 6.7045 6.7045 8.7575 8.7575 8.7575 8.7575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1158-0.0000 ( 4454 PWs) bands (ev): -7.9827 -7.9827 -7.9273 -7.9273 -7.9135 -7.9135 -7.9115 -7.9115 -7.5177 -7.5177 -7.5121 -7.5121 -7.4486 -7.4486 -7.4077 -7.4077 -7.3742 -7.3742 -7.3576 -7.3576 -1.1924 -1.1924 2.1775 2.1775 4.8737 4.8737 5.8044 5.8044 6.1021 6.1021 6.2071 6.2071 7.3198 7.3198 7.9166 7.9166 8.2032 8.2032 8.7759 8.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1158 0.2435 ( 4461 PWs) bands (ev): -7.9823 -7.9823 -7.9323 -7.9323 -7.9108 -7.9108 -7.9036 -7.9036 -7.5180 -7.5180 -7.5103 -7.5103 -7.4404 -7.4404 -7.4175 -7.4175 -7.3812 -7.3812 -7.3498 -7.3498 -0.9657 -0.9657 2.2683 2.2683 4.5955 4.5955 5.4150 5.4150 5.9989 5.9989 6.0590 6.0590 7.0021 7.0021 7.6064 7.6064 8.0158 8.0158 9.2279 9.2279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1158 0.4869 ( 4467 PWs) bands (ev): -7.9745 -7.9745 -7.9419 -7.9419 -7.9055 -7.9055 -7.8966 -7.8966 -7.5166 -7.5166 -7.5074 -7.5074 -7.4318 -7.4318 -7.4240 -7.4240 -7.3826 -7.3826 -7.3513 -7.3513 -0.3105 -0.3105 1.8464 1.8464 4.1435 4.1435 5.3246 5.3246 5.8771 5.8771 6.1892 6.1892 6.2936 6.2936 6.8767 6.8767 8.6992 8.6992 9.6050 9.6050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1158-0.7304 ( 4472 PWs) bands (ev): -7.9583 -7.9583 -7.9573 -7.9573 -7.8997 -7.8997 -7.8988 -7.8988 -7.5117 -7.5117 -7.5109 -7.5109 -7.4273 -7.4273 -7.4260 -7.4260 -7.3679 -7.3679 -7.3675 -7.3675 0.6930 0.6930 0.7116 0.7116 4.7234 4.7234 4.7241 4.7241 5.9044 5.9044 5.9185 5.9185 6.4564 6.4564 6.4673 6.4673 9.1870 9.1870 9.2185 9.2185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5427 0.0000 ( 4432 PWs) bands (ev): -7.9819 -7.9819 -7.9248 -7.9248 -7.9095 -7.9095 -7.9083 -7.9083 -7.5156 -7.5156 -7.5127 -7.5127 -7.4432 -7.4432 -7.4011 -7.4011 -7.3738 -7.3738 -7.3592 -7.3592 -0.7653 -0.7653 3.0429 3.0429 4.2238 4.2238 4.8715 4.8715 5.4714 5.4714 5.9510 5.9510 7.1330 7.1330 7.6026 7.6026 8.7446 8.7447 9.0826 9.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5427 0.2435 ( 4456 PWs) bands (ev): -7.9807 -7.9807 -7.9302 -7.9302 -7.9079 -7.9079 -7.9022 -7.9022 -7.5151 -7.5151 -7.5103 -7.5103 -7.4384 -7.4384 -7.4151 -7.4151 -7.3791 -7.3791 -7.3489 -7.3489 -0.6076 -0.6076 2.6053 2.6053 4.3418 4.3418 5.1882 5.1882 5.6077 5.6077 5.7188 5.7188 6.8026 6.8026 7.1292 7.1292 9.0391 9.0391 9.4092 9.4092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5427 0.4869 ( 4464 PWs) bands (ev): -7.9726 -7.9726 -7.9412 -7.9412 -7.9044 -7.9044 -7.8964 -7.8964 -7.5153 -7.5153 -7.5072 -7.5072 -7.4341 -7.4341 -7.4219 -7.4219 -7.3785 -7.3785 -7.3502 -7.3502 -0.1425 -0.1425 1.5859 1.5859 4.9091 4.9091 5.1146 5.1146 5.5783 5.5783 6.0307 6.0307 6.4255 6.4255 6.6318 6.6318 9.7248 9.7248 10.0290 10.0290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5427-0.7304 ( 4460 PWs) bands (ev): -7.9570 -7.9570 -7.9570 -7.9570 -7.8989 -7.8989 -7.8989 -7.8989 -7.5122 -7.5122 -7.5122 -7.5122 -7.4248 -7.4248 -7.4248 -7.4248 -7.3662 -7.3662 -7.3662 -7.3662 0.6062 0.6062 0.6062 0.6062 4.9921 4.9921 4.9921 4.9921 5.7915 5.7915 5.7915 5.7915 6.6775 6.6775 6.6776 6.6776 10.1161 10.1161 10.1161 10.1162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2967 0.0000 ( 4439 PWs) bands (ev): -7.9822 -7.9822 -7.9252 -7.9252 -7.9111 -7.9111 -7.9096 -7.9096 -7.5162 -7.5162 -7.5126 -7.5126 -7.4453 -7.4453 -7.4033 -7.4033 -7.3743 -7.3743 -7.3585 -7.3585 -0.8818 -0.8818 2.6841 2.6841 4.4894 4.4894 5.4201 5.4201 5.5711 5.5711 6.0333 6.0333 7.2720 7.2720 7.5147 7.5147 8.3711 8.3711 8.7184 8.7184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2967 0.2435 ( 4459 PWs) bands (ev): -7.9812 -7.9812 -7.9307 -7.9307 -7.9089 -7.9089 -7.9031 -7.9031 -7.5160 -7.5160 -7.5104 -7.5104 -7.4391 -7.4391 -7.4160 -7.4160 -7.3800 -7.3800 -7.3491 -7.3491 -0.6954 -0.6954 2.5071 2.5071 4.6089 4.6089 5.0288 5.0288 5.6717 5.6717 5.9310 5.9310 6.7315 6.7315 7.3540 7.3540 8.6336 8.6336 9.0280 9.0280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2967 0.4869 ( 4476 PWs) bands (ev): -7.9732 -7.9732 -7.9414 -7.9414 -7.9049 -7.9049 -7.8969 -7.8969 -7.5158 -7.5158 -7.5072 -7.5072 -7.4334 -7.4334 -7.4229 -7.4229 -7.3799 -7.3799 -7.3505 -7.3505 -0.1544 -0.1544 1.7105 1.7105 4.6221 4.6221 4.8625 4.8625 5.7735 5.7735 6.1322 6.1322 6.4890 6.4890 6.7408 6.7408 8.7313 8.7313 9.8750 9.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.2967-0.7304 ( 4444 PWs) bands (ev): -7.9577 -7.9577 -7.9566 -7.9566 -7.9003 -7.9003 -7.8981 -7.8981 -7.5119 -7.5119 -7.5117 -7.5117 -7.4265 -7.4265 -7.4245 -7.4245 -7.3667 -7.3667 -7.3664 -7.3664 0.6758 0.6758 0.7028 0.7028 4.6592 4.6592 4.6629 4.6629 6.0093 6.0093 6.0300 6.0300 6.6229 6.6229 6.6490 6.6490 9.3187 9.3187 9.3314 9.3314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0508 0.0000 ( 4466 PWs) bands (ev): -7.9827 -7.9827 -7.9264 -7.9264 -7.9139 -7.9139 -7.9125 -7.9125 -7.5177 -7.5177 -7.5124 -7.5124 -7.4491 -7.4491 -7.4081 -7.4081 -7.3747 -7.3747 -7.3574 -7.3574 -1.0610 -1.0610 2.0780 2.0780 5.3125 5.3125 5.5619 5.5619 5.9158 5.9158 6.2187 6.2187 6.7854 6.7854 8.3358 8.3358 8.3781 8.3781 8.6631 8.6632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0508 0.2435 ( 4477 PWs) bands (ev): -7.9822 -7.9822 -7.9319 -7.9319 -7.9113 -7.9113 -7.9043 -7.9043 -7.5181 -7.5181 -7.5104 -7.5104 -7.4407 -7.4407 -7.4181 -7.4181 -7.3816 -7.3816 -7.3497 -7.3497 -0.8408 -0.8408 2.2314 2.2314 4.5703 4.5703 5.4663 5.4663 5.7405 5.7405 6.1818 6.1818 6.8443 6.8443 7.7597 7.7597 8.3582 8.3582 8.9629 8.9629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0508 0.4869 ( 4470 PWs) bands (ev): -7.9743 -7.9743 -7.9416 -7.9416 -7.9062 -7.9062 -7.8973 -7.8973 -7.5166 -7.5166 -7.5071 -7.5071 -7.4322 -7.4322 -7.4245 -7.4245 -7.3828 -7.3828 -7.3511 -7.3511 -0.1989 -0.1989 1.9584 1.9584 3.8179 3.8179 5.0104 5.0104 6.1770 6.1770 6.3508 6.3508 6.5363 6.5363 7.2739 7.2739 7.8834 7.8834 9.1292 9.1293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6561 0.6561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0508-0.7304 ( 4468 PWs) bands (ev): -7.9580 -7.9580 -7.9569 -7.9569 -7.9011 -7.9011 -7.8990 -7.8990 -7.5111 -7.5111 -7.5110 -7.5110 -7.4281 -7.4281 -7.4261 -7.4261 -7.3676 -7.3676 -7.3673 -7.3673 0.7933 0.7933 0.8242 0.8242 4.3351 4.3351 4.3556 4.3556 6.2010 6.2010 6.2293 6.2293 6.9504 6.9504 6.9654 6.9654 8.0722 8.0722 8.1234 8.1234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.2806 0.0000 ( 4466 PWs) bands (ev): -7.9828 -7.9828 -7.9274 -7.9274 -7.9147 -7.9147 -7.9142 -7.9142 -7.5185 -7.5185 -7.5122 -7.5122 -7.4508 -7.4508 -7.4106 -7.4106 -7.3746 -7.3746 -7.3569 -7.3569 -1.1293 -1.1293 1.8130 1.8130 5.5174 5.5174 5.7825 5.7825 5.9938 5.9938 6.2194 6.2194 6.5220 6.5220 8.5133 8.5133 8.7960 8.7960 9.0077 9.0078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.2806 0.2435 ( 4480 PWs) bands (ev): -7.9827 -7.9827 -7.9326 -7.9326 -7.9125 -7.9125 -7.9047 -7.9047 -7.5192 -7.5192 -7.5104 -7.5104 -7.4414 -7.4414 -7.4192 -7.4192 -7.3821 -7.3821 -7.3499 -7.3499 -0.9007 -0.9007 2.0642 2.0642 4.4644 4.4644 5.6017 5.6017 5.9902 5.9902 6.1279 6.1279 7.6013 7.6013 7.9820 7.9820 8.0341 8.0341 8.5870 8.5871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.2806 0.4869 ( 4488 PWs) bands (ev): -7.9748 -7.9748 -7.9417 -7.9417 -7.9071 -7.9071 -7.8973 -7.8973 -7.5171 -7.5171 -7.5072 -7.5072 -7.4319 -7.4319 -7.4250 -7.4250 -7.3842 -7.3842 -7.3515 -7.3515 -0.2309 -0.2309 2.0817 2.0817 3.4581 3.4581 5.3316 5.3316 6.2670 6.2670 6.4267 6.4267 6.6546 6.6546 7.5851 7.5851 7.7474 7.7474 8.6201 8.6201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2806-0.7304 ( 4460 PWs) bands (ev): -7.9575 -7.9575 -7.9575 -7.9575 -7.9004 -7.9004 -7.9004 -7.9004 -7.5106 -7.5106 -7.5106 -7.5106 -7.4279 -7.4279 -7.4279 -7.4279 -7.3678 -7.3678 -7.3678 -7.3678 0.8358 0.8358 0.8358 0.8358 4.3456 4.3456 4.3456 4.3456 6.2491 6.2491 6.2491 6.2491 7.0000 7.0000 7.0000 7.0000 8.2703 8.2703 8.2703 8.2703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 6.3596 ev ! total energy = -352.67588329 Ry Harris-Foulkes estimate = -352.67588329 Ry estimated scf accuracy < 1.0E-08 Ry The total energy is the sum of the following terms: one-electron contribution = -292.81480194 Ry hartree contribution = 176.34304263 Ry xc contribution = -94.97409159 Ry ewald contribution = -141.22989171 Ry smearing contrib. (-TS) = -0.00014068 Ry convergence has been achieved in 12 iterations Writing output data file LaGa.save init_run : 9.95s CPU 21.51s WALL ( 1 calls) electrons : 190.00s CPU 192.93s WALL ( 1 calls) Called by init_run: wfcinit : 7.11s CPU 8.26s WALL ( 1 calls) potinit : 0.41s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 164.34s CPU 165.46s WALL ( 13 calls) sum_band : 23.11s CPU 23.50s WALL ( 13 calls) v_of_rho : 0.32s CPU 1.03s WALL ( 13 calls) v_h : 0.01s CPU 0.05s WALL ( 13 calls) v_xc : 0.31s CPU 0.66s WALL ( 13 calls) newd : 2.24s CPU 2.28s WALL ( 13 calls) mix_rho : 0.36s CPU 1.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.54s WALL ( 2160 calls) cegterg : 155.05s CPU 156.00s WALL ( 1040 calls) Called by sum_band: sum_band:bec : 1.39s CPU 1.79s WALL ( 1040 calls) addusdens : 0.42s CPU 0.43s WALL ( 13 calls) Called by *egterg: h_psi : 99.89s CPU 102.29s WALL ( 4184 calls) s_psi : 7.17s CPU 7.24s WALL ( 4184 calls) g_psi : 0.22s CPU 0.24s WALL ( 3064 calls) cdiaghg : 29.12s CPU 28.80s WALL ( 4024 calls) cegterg:over : 10.40s CPU 9.39s WALL ( 3064 calls) cegterg:upda : 1.24s CPU 2.35s WALL ( 3064 calls) cegterg:last : 0.65s CPU 1.04s WALL ( 1040 calls) Called by h_psi: h_psi:vloc : 80.85s CPU 82.36s WALL ( 4184 calls) h_psi:vnl : 18.93s CPU 19.67s WALL ( 4184 calls) add_vuspsi : 6.93s CPU 8.42s WALL ( 4184 calls) General routines calbec : 15.99s CPU 14.81s WALL ( 5224 calls) fft : 0.49s CPU 1.45s WALL ( 397 calls) ffts : 0.06s CPU 0.08s WALL ( 104 calls) fftw : 92.45s CPU 93.85s WALL ( 519576 calls) interpolate : 0.15s CPU 0.18s WALL ( 104 calls) Parallel routines fft_scatter : 54.33s CPU 55.62s WALL ( 520077 calls) PWSCF : 3m29.99s CPU 4m12.14s WALL This run was terminated on: 7: 1: 4 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=