Program PWSCF v.5.1.1 starts on 21Jul2015 at 5:56:38 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 39 26 8 1017 550 98 Max 40 27 9 1020 571 103 Sum 1891 1281 407 48889 27011 4779 bravais-lattice index = 14 lattice parameter (alat) = 10.9869 a.u. unit-cell volume = 638.7426 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.986906 celldm(2)= 1.000000 celldm(3)= 0.668539 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.693560 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.693560 0.720399 0.000000 ) a(3) = ( 0.000000 0.000000 0.668539 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.962745 -0.000000 ) b(2) = ( 0.000000 1.388120 -0.000000 ) b(3) = ( 0.000000 0.000000 1.495799 ) PseudoPot. # 1 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 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 ) ( -0.3342695 ) 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 ) ( 0.3342695 ) 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 0.2492998), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4985996), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.7478994), wk = 0.0046296 k( 5) = ( 0.0000000 0.2313534 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.2313534 0.2492998), wk = 0.0185185 k( 7) = ( 0.0000000 0.2313534 0.4985996), wk = 0.0185185 k( 8) = ( 0.0000000 0.2313534 -0.7478994), wk = 0.0092593 k( 9) = ( 0.0000000 0.4627068 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.4627068 0.2492998), wk = 0.0185185 k( 11) = ( 0.0000000 0.4627068 0.4985996), wk = 0.0185185 k( 12) = ( 0.0000000 0.4627068 -0.7478994), wk = 0.0092593 k( 13) = ( 0.0000000 -0.6940602 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.6940602 0.2492998), wk = 0.0092593 k( 15) = ( 0.0000000 -0.6940602 0.4985996), wk = 0.0092593 k( 16) = ( 0.0000000 -0.6940602 -0.7478994), wk = 0.0046296 k( 17) = ( 0.1666667 0.1604575 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.1604575 0.2492998), wk = 0.0185185 k( 19) = ( 0.1666667 0.1604575 0.4985996), wk = 0.0185185 k( 20) = ( 0.1666667 0.1604575 -0.7478994), wk = 0.0092593 k( 21) = ( 0.1666667 0.3918109 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.3918109 0.2492998), wk = 0.0185185 k( 23) = ( 0.1666667 0.3918109 0.4985996), wk = 0.0185185 k( 24) = ( 0.1666667 0.3918109 -0.7478994), wk = 0.0092593 k( 25) = ( 0.1666667 0.6231643 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.6231643 0.2492998), wk = 0.0185185 k( 27) = ( 0.1666667 0.6231643 0.4985996), wk = 0.0185185 k( 28) = ( 0.1666667 0.6231643 -0.7478994), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5336027 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5336027 0.2492998), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5336027 0.4985996), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5336027 -0.7478994), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3022493 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3022493 0.2492998), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3022493 0.4985996), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3022493 -0.7478994), wk = 0.0092593 k( 37) = ( 0.1666667 -0.0708959 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.0708959 0.2492998), wk = 0.0185185 k( 39) = ( 0.1666667 -0.0708959 0.4985996), wk = 0.0185185 k( 40) = ( 0.1666667 -0.0708959 -0.7478994), wk = 0.0092593 k( 41) = ( 0.3333333 0.3209151 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.3209151 0.2492998), wk = 0.0185185 k( 43) = ( 0.3333333 0.3209151 0.4985996), wk = 0.0185185 k( 44) = ( 0.3333333 0.3209151 -0.7478994), wk = 0.0092593 k( 45) = ( 0.3333333 0.5522685 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.5522685 0.2492998), wk = 0.0185185 k( 47) = ( 0.3333333 0.5522685 0.4985996), wk = 0.0185185 k( 48) = ( 0.3333333 0.5522685 -0.7478994), wk = 0.0092593 k( 49) = ( 0.3333333 0.7836219 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.7836219 0.2492998), wk = 0.0185185 k( 51) = ( 0.3333333 0.7836219 0.4985996), wk = 0.0185185 k( 52) = ( 0.3333333 0.7836219 -0.7478994), wk = 0.0092593 k( 53) = ( 0.3333333 -0.3731451 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.3731451 0.2492998), wk = 0.0185185 k( 55) = ( 0.3333333 -0.3731451 0.4985996), wk = 0.0185185 k( 56) = ( 0.3333333 -0.3731451 -0.7478994), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1417917 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1417917 0.2492998), wk = 0.0185185 k( 59) = ( 0.3333333 -0.1417917 0.4985996), wk = 0.0185185 k( 60) = ( 0.3333333 -0.1417917 -0.7478994), wk = 0.0092593 k( 61) = ( 0.3333333 0.0895617 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 0.0895617 0.2492998), wk = 0.0185185 k( 63) = ( 0.3333333 0.0895617 0.4985996), wk = 0.0185185 k( 64) = ( 0.3333333 0.0895617 -0.7478994), wk = 0.0092593 k( 65) = ( -0.5000000 -0.4813726 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.4813726 0.2492998), wk = 0.0092593 k( 67) = ( -0.5000000 -0.4813726 0.4985996), wk = 0.0092593 k( 68) = ( -0.5000000 -0.4813726 -0.7478994), wk = 0.0046296 k( 69) = ( -0.5000000 -0.2500192 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 -0.2500192 0.2492998), wk = 0.0185185 k( 71) = ( -0.5000000 -0.2500192 0.4985996), wk = 0.0185185 k( 72) = ( -0.5000000 -0.2500192 -0.7478994), wk = 0.0092593 k( 73) = ( -0.5000000 -0.0186658 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 -0.0186658 0.2492998), wk = 0.0185185 k( 75) = ( -0.5000000 -0.0186658 0.4985996), wk = 0.0185185 k( 76) = ( -0.5000000 -0.0186658 -0.7478994), wk = 0.0092593 k( 77) = ( -0.5000000 -1.1754328 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -1.1754328 0.2492998), wk = 0.0092593 k( 79) = ( -0.5000000 -1.1754328 0.4985996), wk = 0.0092593 k( 80) = ( -0.5000000 -1.1754328 -0.7478994), 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: 48889 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 27011 G-vectors FFT dimensions: ( 48, 48, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 148, 36) NL pseudopotentials 0.11 Mb ( 74, 96) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1019) G-vector shells 0.00 Mb ( 510) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 148, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 27.98919, renormalised to 28.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 54.3 secs per-process dynamical memory: 38.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 6.8 total cpu time spent up to now is 92.1 secs total energy = -170.73623942 Ry Harris-Foulkes estimate = -170.76282704 Ry estimated scf accuracy < 0.09307269 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 3.3 total cpu time spent up to now is 102.7 secs total energy = -170.74571772 Ry Harris-Foulkes estimate = -170.74680706 Ry estimated scf accuracy < 0.01554138 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.55E-05, avg # of iterations = 7.2 total cpu time spent up to now is 120.4 secs total energy = -170.74791241 Ry Harris-Foulkes estimate = -170.74878209 Ry estimated scf accuracy < 0.00537242 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 3.7 total cpu time spent up to now is 132.0 secs total energy = -170.74853717 Ry Harris-Foulkes estimate = -170.74912783 Ry estimated scf accuracy < 0.00186925 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.68E-06, avg # of iterations = 4.5 total cpu time spent up to now is 143.6 secs total energy = -170.74877442 Ry Harris-Foulkes estimate = -170.74881634 Ry estimated scf accuracy < 0.00011903 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.25E-07, avg # of iterations = 5.3 total cpu time spent up to now is 160.6 secs total energy = -170.74883680 Ry Harris-Foulkes estimate = -170.74883591 Ry estimated scf accuracy < 0.00000945 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.38E-08, avg # of iterations = 3.6 total cpu time spent up to now is 170.9 secs total energy = -170.74883417 Ry Harris-Foulkes estimate = -170.74883834 Ry estimated scf accuracy < 0.00000955 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 2.4 total cpu time spent up to now is 179.9 secs total energy = -170.74883399 Ry Harris-Foulkes estimate = -170.74883512 Ry estimated scf accuracy < 0.00000175 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.9 total cpu time spent up to now is 194.9 secs total energy = -170.74883510 Ry Harris-Foulkes estimate = -170.74883556 Ry estimated scf accuracy < 0.00000122 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-09, avg # of iterations = 2.3 total cpu time spent up to now is 203.8 secs total energy = -170.74883506 Ry Harris-Foulkes estimate = -170.74883521 Ry estimated scf accuracy < 0.00000045 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 4.0 total cpu time spent up to now is 214.9 secs total energy = -170.74883518 Ry Harris-Foulkes estimate = -170.74883518 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-11, avg # of iterations = 4.4 total cpu time spent up to now is 230.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3359 PWs) bands (ev): -33.3128 -33.3128 -33.2826 -33.2826 -14.6445 -14.6445 -14.5362 -14.5362 -14.2975 -14.2975 -14.2113 -14.2113 -14.1800 -14.1800 -14.1211 -14.1211 -2.4479 -2.4479 2.4202 2.4202 5.1051 5.1051 5.4223 5.4223 6.0033 6.0033 7.4723 7.4723 8.5474 8.5474 8.6082 8.6082 10.5194 10.5196 10.8224 10.8225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.2493 ( 3360 PWs) bands (ev): -33.3094 -33.3094 -33.2833 -33.2833 -14.6397 -14.6397 -14.5469 -14.5469 -14.2898 -14.2898 -14.2214 -14.2214 -14.1861 -14.1861 -14.1437 -14.1437 -2.1821 -2.1821 2.3540 2.3540 4.6674 4.6674 5.3154 5.3154 5.5327 5.5327 8.0411 8.0411 8.4969 8.4969 8.6864 8.6864 9.9298 9.9298 10.0352 10.0352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4986 ( 3390 PWs) bands (ev): -33.3012 -33.3012 -33.2861 -33.2861 -14.6275 -14.6275 -14.5751 -14.5751 -14.2700 -14.2700 -14.2337 -14.2337 -14.2042 -14.2042 -14.1908 -14.1908 -1.4034 -1.4034 1.3525 1.3525 4.3297 4.3297 5.7248 5.7248 5.8570 5.8570 7.1385 7.1385 7.5161 7.5161 8.5206 8.5206 9.8459 9.8459 10.3895 10.3895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7479 ( 3376 PWs) bands (ev): -33.2923 -33.2923 -33.2923 -33.2923 -14.6064 -14.6064 -14.6064 -14.6064 -14.2427 -14.2427 -14.2427 -14.2427 -14.2195 -14.2195 -14.2195 -14.2195 -0.1694 -0.1694 -0.1694 -0.1694 5.1913 5.1913 5.1913 5.1913 6.3897 6.3897 6.3897 6.3897 7.5313 7.5313 7.5313 7.5313 10.5018 10.5018 10.5018 10.5018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2314-0.0000 ( 3354 PWs) bands (ev): -33.3113 -33.3113 -33.2838 -33.2838 -14.6409 -14.6409 -14.5462 -14.5462 -14.2929 -14.2929 -14.2133 -14.2133 -14.1845 -14.1845 -14.1246 -14.1246 -2.3335 -2.3335 2.4526 2.4526 4.4780 4.4780 5.8174 5.8174 5.9511 5.9511 7.2278 7.2278 8.3667 8.3667 9.0605 9.0605 10.1270 10.1270 10.3892 10.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2314 0.2493 ( 3356 PWs) bands (ev): -33.3080 -33.3080 -33.2843 -33.2843 -14.6370 -14.6370 -14.5555 -14.5555 -14.2872 -14.2872 -14.2215 -14.2215 -14.1929 -14.1929 -14.1442 -14.1442 -2.0765 -2.0765 2.3708 2.3708 4.5543 4.5543 4.8471 4.8471 5.9015 5.9015 7.3454 7.3454 8.6471 8.6471 9.3384 9.3384 9.9111 9.9111 9.9501 9.9501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2314 0.4986 ( 3366 PWs) bands (ev): -33.3003 -33.3003 -33.2866 -33.2866 -14.6272 -14.6272 -14.5809 -14.5809 -14.2733 -14.2733 -14.2310 -14.2310 -14.2152 -14.2152 -14.1821 -14.1821 -1.3216 -1.3216 1.3696 1.3696 4.3160 4.3160 5.3588 5.3588 5.9050 5.9050 6.9020 6.9020 7.6162 7.6162 8.6674 8.6674 10.3969 10.3969 10.6899 10.6899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2314-0.7479 ( 3360 PWs) bands (ev): -33.2921 -33.2921 -33.2921 -33.2921 -14.6101 -14.6101 -14.6082 -14.6082 -14.2561 -14.2561 -14.2474 -14.2474 -14.2148 -14.2148 -14.2080 -14.2080 -0.1200 -0.1200 -0.1194 -0.1194 5.1195 5.1195 5.1222 5.1222 6.1693 6.1693 6.1698 6.1698 7.7441 7.7441 7.7498 7.7498 10.5517 10.5517 10.5576 10.5576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5642 0.5642 0.4600 0.4600 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4627-0.0000 ( 3348 PWs) bands (ev): -33.3075 -33.3075 -33.2868 -33.2868 -14.6321 -14.6321 -14.5680 -14.5680 -14.2828 -14.2828 -14.2218 -14.2218 -14.1884 -14.1884 -14.1327 -14.1327 -2.0891 -2.0891 2.4992 2.4992 3.9080 3.9080 5.7842 5.7842 5.8420 5.8420 6.8343 6.8343 8.7140 8.7140 9.5828 9.5828 9.6773 9.6773 10.2940 10.2940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4627 0.2493 ( 3363 PWs) bands (ev): -33.3048 -33.3048 -33.2869 -33.2869 -14.6302 -14.6302 -14.5747 -14.5747 -14.2825 -14.2825 -14.2254 -14.2254 -14.1996 -14.1996 -14.1477 -14.1477 -1.8514 -1.8514 2.3890 2.3890 4.0678 4.0678 4.8257 4.8257 5.9070 5.9070 6.8147 6.8147 8.6849 8.6849 9.4066 9.4066 10.2439 10.2439 10.3587 10.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4627 0.4986 ( 3366 PWs) bands (ev): -33.2983 -33.2983 -33.2879 -33.2879 -14.6256 -14.6256 -14.5938 -14.5938 -14.2797 -14.2797 -14.2385 -14.2385 -14.2134 -14.2134 -14.1764 -14.1764 -1.1477 -1.1477 1.3997 1.3997 4.2636 4.2636 4.9573 4.9573 5.7961 5.7961 6.5367 6.5367 7.8214 7.8214 8.7761 8.7761 10.4271 10.4271 10.8912 10.8912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4627-0.7479 ( 3364 PWs) bands (ev): -33.2917 -33.2917 -33.2917 -33.2917 -14.6156 -14.6156 -14.6138 -14.6138 -14.2677 -14.2677 -14.2617 -14.2617 -14.2029 -14.2029 -14.1988 -14.1988 -0.0157 -0.0157 -0.0151 -0.0151 4.9844 4.9844 4.9872 4.9872 5.8384 5.8384 5.8388 5.8388 8.0217 8.0217 8.0272 8.0272 10.6200 10.6200 10.6233 10.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6941 0.0000 ( 3368 PWs) bands (ev): -33.3052 -33.3052 -33.2888 -33.2888 -14.6257 -14.6257 -14.5815 -14.5815 -14.2766 -14.2766 -14.2289 -14.2289 -14.1872 -14.1872 -14.1378 -14.1378 -1.9576 -1.9576 2.5055 2.5055 3.7277 3.7277 5.5144 5.5144 5.7848 5.7848 6.9570 6.9570 8.9468 8.9468 9.2960 9.2960 9.3812 9.3812 10.7895 10.7899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6941 0.2493 ( 3350 PWs) bands (ev): -33.3027 -33.3027 -33.2886 -33.2886 -14.6249 -14.6249 -14.5863 -14.5863 -14.2801 -14.2801 -14.2302 -14.2302 -14.1984 -14.1984 -14.1507 -14.1507 -1.7305 -1.7305 2.3862 2.3862 3.8692 3.8692 4.8779 4.8779 5.6985 5.6985 6.7842 6.7842 8.6914 8.6914 9.1882 9.1882 10.4315 10.4315 10.5141 10.5141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6941 0.4986 ( 3368 PWs) bands (ev): -33.2970 -33.2970 -33.2888 -33.2888 -14.6237 -14.6237 -14.6013 -14.6013 -14.2827 -14.2827 -14.2445 -14.2445 -14.2084 -14.2084 -14.1755 -14.1755 -1.0547 -1.0547 1.4116 1.4116 4.2034 4.2034 4.8553 4.8553 5.7138 5.7138 6.3891 6.3891 7.8426 7.8426 8.7588 8.7588 10.5790 10.5791 11.1953 11.1989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6941-0.7479 ( 3380 PWs) bands (ev): -33.2916 -33.2916 -33.2916 -33.2916 -14.6174 -14.6174 -14.6174 -14.6174 -14.2701 -14.2701 -14.2701 -14.2701 -14.1968 -14.1968 -14.1968 -14.1968 0.0395 0.0395 0.0395 0.0395 4.9168 4.9168 4.9168 4.9168 5.7075 5.7075 5.7075 5.7075 8.0718 8.0718 8.0718 8.0718 11.0222 11.0222 11.0223 11.0223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1605-0.0000 ( 3354 PWs) bands (ev): -33.3113 -33.3113 -33.2838 -33.2838 -14.6409 -14.6409 -14.5462 -14.5462 -14.2929 -14.2929 -14.2133 -14.2133 -14.1845 -14.1845 -14.1246 -14.1246 -2.3335 -2.3335 2.4526 2.4526 4.4780 4.4780 5.8174 5.8174 5.9511 5.9511 7.2278 7.2278 8.3667 8.3667 9.0605 9.0605 10.1270 10.1270 10.3892 10.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1605 0.2493 ( 3356 PWs) bands (ev): -33.3080 -33.3080 -33.2843 -33.2843 -14.6370 -14.6370 -14.5555 -14.5555 -14.2872 -14.2872 -14.2215 -14.2215 -14.1929 -14.1929 -14.1442 -14.1442 -2.0765 -2.0765 2.3708 2.3708 4.5543 4.5543 4.8471 4.8471 5.9015 5.9015 7.3454 7.3454 8.6471 8.6471 9.3384 9.3384 9.9111 9.9111 9.9501 9.9501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1605 0.4986 ( 3366 PWs) bands (ev): -33.3003 -33.3003 -33.2866 -33.2866 -14.6272 -14.6272 -14.5809 -14.5809 -14.2733 -14.2733 -14.2310 -14.2310 -14.2152 -14.2152 -14.1821 -14.1821 -1.3216 -1.3216 1.3696 1.3696 4.3160 4.3160 5.3588 5.3588 5.9050 5.9050 6.9020 6.9020 7.6162 7.6162 8.6674 8.6674 10.3969 10.3969 10.6899 10.6900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1605-0.7479 ( 3360 PWs) bands (ev): -33.2921 -33.2921 -33.2921 -33.2921 -14.6101 -14.6101 -14.6082 -14.6082 -14.2561 -14.2561 -14.2474 -14.2474 -14.2148 -14.2148 -14.2080 -14.2080 -0.1200 -0.1200 -0.1194 -0.1194 5.1195 5.1195 5.1222 5.1222 6.1693 6.1693 6.1698 6.1698 7.7441 7.7441 7.7498 7.7498 10.5517 10.5517 10.5576 10.5576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5642 0.5642 0.4600 0.4600 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3918-0.0000 ( 3337 PWs) bands (ev): -33.3088 -33.3088 -33.2855 -33.2855 -14.6366 -14.6366 -14.5629 -14.5629 -14.2866 -14.2866 -14.2221 -14.2221 -14.1880 -14.1880 -14.1283 -14.1283 -2.1186 -2.1186 2.7221 2.7221 3.6628 3.6628 5.8505 5.8505 6.0814 6.0814 6.4192 6.4192 8.6440 8.6440 9.6789 9.6789 10.1841 10.2130 10.2130 10.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3918 0.2493 ( 3361 PWs) bands (ev): -33.3059 -33.3059 -33.2858 -33.2858 -14.6336 -14.6336 -14.5702 -14.5702 -14.2841 -14.2841 -14.2279 -14.2279 -14.1973 -14.1973 -14.1462 -14.1462 -1.8800 -1.8800 2.5101 2.5101 3.9392 3.9392 4.8458 4.8458 6.0936 6.0936 6.5743 6.5743 8.6707 8.6707 9.4863 9.4863 10.1282 10.1282 10.5711 10.5711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3918 0.4986 ( 3368 PWs) bands (ev): -33.2989 -33.2989 -33.2873 -33.2873 -14.6264 -14.6264 -14.5903 -14.5903 -14.2780 -14.2780 -14.2342 -14.2342 -14.2176 -14.2176 -14.1803 -14.1803 -1.1742 -1.1742 1.3943 1.3943 4.5542 4.5542 4.6972 4.6972 5.8973 5.8973 6.5324 6.5324 7.8212 7.8212 8.7401 8.7401 10.1576 10.1576 11.0842 11.0842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3918-0.7479 ( 3362 PWs) bands (ev): -33.2917 -33.2917 -33.2917 -33.2917 -14.6150 -14.6150 -14.6108 -14.6108 -14.2721 -14.2721 -14.2335 -14.2335 -14.2315 -14.2315 -14.1972 -14.1972 -0.0382 -0.0382 -0.0380 -0.0380 5.1504 5.1504 5.1571 5.1571 5.7503 5.7503 5.7504 5.7504 8.0257 8.0257 8.0358 8.0358 10.3548 10.3548 10.3578 10.3578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6232-0.0000 ( 3362 PWs) bands (ev): -33.3052 -33.3052 -33.2888 -33.2888 -14.6265 -14.6265 -14.5805 -14.5805 -14.2748 -14.2748 -14.2326 -14.2326 -14.1855 -14.1855 -14.1378 -14.1378 -1.9584 -1.9584 2.5932 2.5932 3.5101 3.5101 5.7834 5.7834 5.9258 5.9258 6.6185 6.6185 8.9915 8.9915 9.4418 9.4418 9.5145 9.5145 10.3998 10.3998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6232 0.2493 ( 3370 PWs) bands (ev): -33.3027 -33.3027 -33.2886 -33.2886 -14.6253 -14.6253 -14.5860 -14.5860 -14.2788 -14.2788 -14.2340 -14.2340 -14.1953 -14.1953 -14.1514 -14.1514 -1.7312 -1.7312 2.4302 2.4302 3.7510 3.7510 4.8078 4.8078 6.0676 6.0676 6.6086 6.6086 8.5470 8.5470 9.3180 9.3180 10.3852 10.3853 10.4335 10.4335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6232 0.4986 ( 3365 PWs) bands (ev): -33.2970 -33.2970 -33.2888 -33.2888 -14.6237 -14.6237 -14.6013 -14.6013 -14.2845 -14.2845 -14.2406 -14.2406 -14.2109 -14.2109 -14.1752 -14.1752 -1.0552 -1.0552 1.4157 1.4157 4.3113 4.3113 4.6134 4.6134 5.8374 5.8374 6.4227 6.4227 7.9479 7.9479 8.7126 8.7126 10.4333 10.4333 10.8925 10.8925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6232-0.7479 ( 3368 PWs) bands (ev): -33.2916 -33.2916 -33.2916 -33.2916 -14.6197 -14.6197 -14.6151 -14.6151 -14.2839 -14.2839 -14.2492 -14.2492 -14.2154 -14.2154 -14.1853 -14.1853 0.0388 0.0388 0.0405 0.0405 4.9399 4.9399 4.9465 4.9465 5.6385 5.6385 5.6392 5.6392 8.2291 8.2291 8.2356 8.2356 10.8770 10.8770 10.8814 10.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5336 0.0000 ( 3353 PWs) bands (ev): -33.3043 -33.3043 -33.2901 -33.2901 -14.6214 -14.6214 -14.5797 -14.5797 -14.2712 -14.2712 -14.2290 -14.2290 -14.1838 -14.1838 -14.1428 -14.1428 -2.0292 -2.0292 2.2477 2.2477 3.9811 3.9811 5.8206 5.8206 6.0100 6.0100 7.1734 7.1734 8.6740 8.6740 9.1084 9.1084 9.5781 9.5781 10.2557 10.2557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5336 0.2493 ( 3357 PWs) bands (ev): -33.3020 -33.3020 -33.2897 -33.2897 -14.6215 -14.6215 -14.5856 -14.5856 -14.2770 -14.2770 -14.2299 -14.2299 -14.1948 -14.1948 -14.1528 -14.1528 -1.7931 -1.7931 2.2194 2.2194 4.1653 4.1653 4.6562 4.6562 6.1341 6.1341 7.0112 7.0112 8.5566 8.5566 9.3067 9.3067 10.1014 10.1014 10.3971 10.3971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5336 0.4986 ( 3371 PWs) bands (ev): -33.2967 -33.2967 -33.2895 -33.2895 -14.6227 -14.6227 -14.6021 -14.6021 -14.2844 -14.2844 -14.2432 -14.2432 -14.2052 -14.2052 -14.1709 -14.1709 -1.0935 -1.0935 1.4135 1.4135 4.0471 4.0471 4.8806 4.8806 5.8015 5.8015 6.6134 6.6134 7.9401 7.9402 8.9418 8.9418 10.1930 10.1930 10.8973 10.8973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5336-0.7479 ( 3372 PWs) bands (ev): -33.2917 -33.2917 -33.2917 -33.2917 -14.6196 -14.6196 -14.6168 -14.6168 -14.2828 -14.2828 -14.2588 -14.2588 -14.2024 -14.2024 -14.1809 -14.1809 0.0306 0.0306 0.0329 0.0329 4.7401 4.7401 4.7431 4.7431 5.8595 5.8595 5.8617 5.8617 8.2862 8.2862 8.2875 8.2875 10.5391 10.5391 10.5395 10.5395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3022 0.0000 ( 3363 PWs) bands (ev): -33.3077 -33.3077 -33.2874 -33.2874 -14.6287 -14.6287 -14.5596 -14.5596 -14.2796 -14.2796 -14.2158 -14.2158 -14.1848 -14.1848 -14.1371 -14.1371 -2.2462 -2.2462 2.0678 2.0678 4.7836 4.7836 5.9265 5.9265 6.0321 6.0321 7.4236 7.4236 8.5565 8.5565 8.7880 8.7880 10.0341 10.0341 10.2608 10.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3022 0.2493 ( 3366 PWs) bands (ev): -33.3050 -33.3050 -33.2874 -33.2874 -14.6279 -14.6279 -14.5681 -14.5681 -14.2798 -14.2798 -14.2191 -14.2191 -14.1980 -14.1980 -14.1482 -14.1482 -1.9926 -1.9926 2.1131 2.1131 4.4367 4.4367 5.0345 5.0345 6.1648 6.1648 7.4969 7.4969 8.4652 8.4652 9.4912 9.4912 9.7680 9.7680 9.8321 9.8321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3022 0.4986 ( 3372 PWs) bands (ev): -33.2985 -33.2985 -33.2884 -33.2884 -14.6254 -14.6254 -14.5911 -14.5911 -14.2793 -14.2793 -14.2366 -14.2366 -14.2092 -14.2092 -14.1696 -14.1696 -1.2459 -1.2459 1.3937 1.3937 3.8765 3.8765 5.5180 5.5180 5.8410 5.8410 6.9941 6.9941 7.7766 7.7766 8.9772 8.9772 10.0853 10.0853 10.7387 10.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1064 0.1064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3022-0.7479 ( 3370 PWs) bands (ev): -33.2921 -33.2921 -33.2921 -33.2921 -14.6151 -14.6151 -14.6146 -14.6146 -14.2710 -14.2710 -14.2606 -14.2606 -14.1973 -14.1973 -14.1873 -14.1873 -0.0556 -0.0556 -0.0541 -0.0541 4.7336 4.7336 4.7339 4.7339 6.2497 6.2497 6.2514 6.2514 8.1742 8.1742 8.1753 8.1753 10.4492 10.4492 10.4494 10.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0709-0.0000 ( 3352 PWs) bands (ev): -33.3108 -33.3108 -33.2846 -33.2846 -14.6374 -14.6374 -14.5441 -14.5441 -14.2895 -14.2895 -14.2108 -14.2108 -14.1821 -14.1821 -14.1287 -14.1287 -2.3916 -2.3916 2.1610 2.1610 5.4442 5.4442 5.5048 5.5048 5.9899 5.9899 7.5287 7.5287 8.3226 8.3226 8.7352 8.7352 10.4398 10.4399 10.6959 10.6959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0709 0.2493 ( 3366 PWs) bands (ev): -33.3077 -33.3077 -33.2850 -33.2850 -14.6346 -14.6346 -14.5543 -14.5543 -14.2849 -14.2849 -14.2176 -14.2176 -14.1931 -14.1931 -14.1450 -14.1450 -2.1282 -2.1282 2.1870 2.1870 4.4726 4.4726 5.5584 5.5584 5.7947 5.7947 8.1261 8.1261 8.1433 8.1433 8.9974 8.9974 9.4800 9.4800 10.4619 10.4619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0709 0.4986 ( 3367 PWs) bands (ev): -33.3002 -33.3002 -33.2871 -33.2871 -14.6270 -14.6270 -14.5813 -14.5813 -14.2749 -14.2749 -14.2256 -14.2256 -14.2183 -14.2183 -14.1748 -14.1748 -1.3554 -1.3554 1.3706 1.3706 3.9944 3.9944 5.8710 5.8710 5.8951 5.8951 7.2098 7.2098 7.5313 7.5313 8.7312 8.7312 9.8753 9.8753 10.4180 10.4180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0709-0.7479 ( 3354 PWs) bands (ev): -33.2922 -33.2922 -33.2922 -33.2922 -14.6102 -14.6102 -14.6102 -14.6102 -14.2568 -14.2568 -14.2568 -14.2568 -14.2017 -14.2017 -14.2017 -14.2017 -0.1285 -0.1285 -0.1285 -0.1285 4.9110 4.9110 4.9110 4.9110 6.4402 6.4402 6.4402 6.4402 7.8721 7.8721 7.8721 7.8721 10.5355 10.5355 10.5355 10.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3209-0.0000 ( 3348 PWs) bands (ev): -33.3075 -33.3075 -33.2868 -33.2868 -14.6321 -14.6321 -14.5680 -14.5680 -14.2828 -14.2828 -14.2218 -14.2218 -14.1884 -14.1884 -14.1327 -14.1327 -2.0891 -2.0891 2.4992 2.4992 3.9080 3.9080 5.7842 5.7842 5.8420 5.8420 6.8343 6.8343 8.7140 8.7140 9.5828 9.5828 9.6773 9.6773 10.2940 10.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3209 0.2493 ( 3363 PWs) bands (ev): -33.3048 -33.3048 -33.2869 -33.2869 -14.6302 -14.6302 -14.5747 -14.5747 -14.2825 -14.2825 -14.2254 -14.2254 -14.1996 -14.1996 -14.1477 -14.1477 -1.8514 -1.8514 2.3890 2.3890 4.0678 4.0678 4.8257 4.8257 5.9070 5.9070 6.8147 6.8147 8.6849 8.6849 9.4066 9.4066 10.2439 10.2439 10.3587 10.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3209 0.4986 ( 3366 PWs) bands (ev): -33.2983 -33.2983 -33.2879 -33.2879 -14.6256 -14.6256 -14.5938 -14.5938 -14.2797 -14.2797 -14.2385 -14.2385 -14.2134 -14.2134 -14.1764 -14.1764 -1.1477 -1.1477 1.3997 1.3997 4.2636 4.2636 4.9573 4.9573 5.7961 5.7961 6.5367 6.5367 7.8214 7.8214 8.7761 8.7761 10.4271 10.4271 10.8911 10.8911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3209-0.7479 ( 3364 PWs) bands (ev): -33.2917 -33.2917 -33.2917 -33.2917 -14.6156 -14.6156 -14.6138 -14.6138 -14.2677 -14.2677 -14.2617 -14.2617 -14.2029 -14.2029 -14.1988 -14.1988 -0.0157 -0.0157 -0.0151 -0.0151 4.9844 4.9844 4.9872 4.9872 5.8384 5.8384 5.8388 5.8388 8.0217 8.0217 8.0272 8.0272 10.6200 10.6200 10.6234 10.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5523-0.0000 ( 3362 PWs) bands (ev): -33.3052 -33.3052 -33.2888 -33.2888 -14.6265 -14.6265 -14.5805 -14.5805 -14.2748 -14.2748 -14.2326 -14.2326 -14.1855 -14.1855 -14.1378 -14.1378 -1.9584 -1.9584 2.5932 2.5932 3.5101 3.5101 5.7834 5.7834 5.9258 5.9258 6.6185 6.6185 8.9915 8.9915 9.4418 9.4418 9.5145 9.5145 10.4000 10.4001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5523 0.2493 ( 3370 PWs) bands (ev): -33.3027 -33.3027 -33.2886 -33.2886 -14.6253 -14.6253 -14.5860 -14.5860 -14.2788 -14.2788 -14.2340 -14.2340 -14.1953 -14.1953 -14.1514 -14.1514 -1.7312 -1.7312 2.4302 2.4302 3.7510 3.7510 4.8078 4.8078 6.0676 6.0676 6.6086 6.6086 8.5470 8.5470 9.3180 9.3180 10.3852 10.3852 10.4335 10.4335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5523 0.4986 ( 3365 PWs) bands (ev): -33.2970 -33.2970 -33.2888 -33.2888 -14.6237 -14.6237 -14.6013 -14.6013 -14.2845 -14.2845 -14.2406 -14.2406 -14.2109 -14.2109 -14.1752 -14.1752 -1.0552 -1.0552 1.4157 1.4157 4.3113 4.3113 4.6134 4.6134 5.8374 5.8374 6.4227 6.4227 7.9479 7.9479 8.7126 8.7126 10.4333 10.4333 10.8926 10.8929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5523-0.7479 ( 3368 PWs) bands (ev): -33.2916 -33.2916 -33.2916 -33.2916 -14.6197 -14.6197 -14.6151 -14.6151 -14.2839 -14.2839 -14.2492 -14.2492 -14.2154 -14.2154 -14.1853 -14.1853 0.0388 0.0388 0.0405 0.0405 4.9399 4.9399 4.9465 4.9465 5.6385 5.6385 5.6392 5.6392 8.2291 8.2291 8.2356 8.2356 10.8777 10.8780 10.8815 10.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7836-0.0000 ( 3371 PWs) bands (ev): -33.3019 -33.3019 -33.2925 -33.2925 -14.6138 -14.6138 -14.5878 -14.5878 -14.2597 -14.2597 -14.2402 -14.2402 -14.1785 -14.1785 -14.1493 -14.1493 -1.9988 -1.9988 2.1651 2.1651 3.8912 3.8912 5.8103 5.8103 6.5406 6.5406 7.0041 7.0041 8.6387 8.6387 8.9383 8.9383 9.6357 9.6357 10.1498 10.1498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7836 0.2493 ( 3370 PWs) bands (ev): -33.2999 -33.2999 -33.2917 -33.2917 -14.6147 -14.6147 -14.5936 -14.5936 -14.2725 -14.2725 -14.2364 -14.2364 -14.1881 -14.1881 -14.1574 -14.1574 -1.7634 -1.7634 2.1580 2.1580 4.1287 4.1287 4.5812 4.5812 6.4624 6.4624 7.0274 7.0274 8.3425 8.3425 9.4594 9.4594 9.8714 9.8714 10.3035 10.3035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7836 0.4986 ( 3372 PWs) bands (ev): -33.2955 -33.2955 -33.2907 -33.2907 -14.6193 -14.6193 -14.6080 -14.6080 -14.2873 -14.2873 -14.2443 -14.2443 -14.2008 -14.2008 -14.1692 -14.1692 -1.0657 -1.0657 1.4222 1.4222 3.9791 3.9791 4.7461 4.7461 5.8392 5.8392 6.6667 6.6667 8.1779 8.1779 8.9548 8.9548 9.9118 9.9118 10.9259 10.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7836-0.7479 ( 3360 PWs) bands (ev): -33.2917 -33.2917 -33.2917 -33.2917 -14.6224 -14.6224 -14.6174 -14.6174 -14.2905 -14.2905 -14.2540 -14.2540 -14.2045 -14.2045 -14.1728 -14.1728 0.0547 0.0547 0.0579 0.0579 4.6343 4.6343 4.6400 4.6400 5.8333 5.8333 5.8358 5.8358 8.5855 8.5855 8.5892 8.5892 10.2011 10.2011 10.2030 10.2030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3731 0.0000 ( 3355 PWs) bands (ev): -33.3018 -33.3018 -33.2933 -33.2933 -14.6083 -14.6083 -14.5809 -14.5809 -14.2574 -14.2574 -14.2315 -14.2315 -14.1760 -14.1760 -14.1546 -14.1546 -2.1529 -2.1529 1.7667 1.7667 4.8337 4.8337 5.9025 5.9025 6.5689 6.5689 7.7845 7.7845 8.3332 8.3332 8.6134 8.6134 9.8035 9.8035 10.1031 10.1031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0625 0.0625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3731 0.2493 ( 3370 PWs) bands (ev): -33.2998 -33.2998 -33.2925 -33.2925 -14.6116 -14.6116 -14.5877 -14.5877 -14.2693 -14.2693 -14.2300 -14.2300 -14.1879 -14.1879 -14.1573 -14.1573 -1.9029 -1.9029 1.8800 1.8800 4.4159 4.4159 5.0175 5.0175 6.5245 6.5245 7.7816 7.7816 8.1953 8.1953 9.5666 9.5666 9.6798 9.6798 10.0416 10.0416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0762 0.0762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3731 0.4986 ( 3369 PWs) bands (ev): -33.2956 -33.2956 -33.2913 -33.2913 -14.6195 -14.6195 -14.6054 -14.6054 -14.2829 -14.2829 -14.2475 -14.2475 -14.1923 -14.1923 -14.1651 -14.1651 -1.1650 -1.1650 1.4132 1.4132 3.5774 3.5774 5.4134 5.4134 5.8235 5.8235 7.1255 7.1255 8.1923 8.1923 9.3244 9.3244 9.6331 9.6331 10.3869 10.3869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3731-0.7479 ( 3386 PWs) bands (ev): -33.2921 -33.2921 -33.2921 -33.2921 -14.6217 -14.6217 -14.6191 -14.6191 -14.2839 -14.2839 -14.2638 -14.2638 -14.1881 -14.1881 -14.1705 -14.1705 0.0132 0.0132 0.0155 0.0155 4.4167 4.4167 4.4193 4.4193 6.2893 6.2893 6.2921 6.2921 8.8547 8.8547 8.8573 8.8573 9.6829 9.6829 9.6838 9.6838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1418 0.0000 ( 3360 PWs) bands (ev): -33.3054 -33.3054 -33.2901 -33.2901 -14.6180 -14.6180 -14.5647 -14.5647 -14.2683 -14.2683 -14.2187 -14.2187 -14.1802 -14.1802 -14.1471 -14.1471 -2.2713 -2.2713 1.7400 1.7400 5.4893 5.4893 5.9621 5.9621 6.2942 6.2942 7.4928 7.4928 8.1170 8.1170 9.1142 9.1142 10.2129 10.2129 10.4598 10.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1418 0.2493 ( 3370 PWs) bands (ev): -33.3030 -33.3030 -33.2897 -33.2897 -14.6199 -14.6199 -14.5734 -14.5734 -14.2730 -14.2730 -14.2211 -14.2211 -14.1937 -14.1937 -14.1519 -14.1519 -2.0131 -2.0131 1.8695 1.8695 4.3662 4.3662 5.6116 5.6116 6.4094 6.4094 7.7927 7.7927 8.4203 8.4203 9.2014 9.2014 9.3859 9.3859 9.9502 9.9502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0351 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1418 0.4986 ( 3367 PWs) bands (ev): -33.2974 -33.2974 -33.2898 -33.2898 -14.6235 -14.6235 -14.5963 -14.5963 -14.2792 -14.2792 -14.2438 -14.2438 -14.1967 -14.1967 -14.1644 -14.1644 -1.2529 -1.2529 1.4008 1.4008 3.5397 3.5397 5.7680 5.7680 5.9681 5.9681 7.3783 7.3783 7.9266 7.9266 8.9469 8.9469 9.9317 9.9317 10.2426 10.2427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1418-0.7479 ( 3368 PWs) bands (ev): -33.2922 -33.2922 -33.2922 -33.2922 -14.6179 -14.6179 -14.6179 -14.6179 -14.2703 -14.2703 -14.2703 -14.2703 -14.1811 -14.1811 -14.1811 -14.1811 -0.0417 -0.0417 -0.0417 -0.0417 4.4646 4.4646 4.4646 4.4646 6.5498 6.5498 6.5498 6.5498 8.4953 8.4953 8.4953 8.4953 10.4349 10.4351 10.4352 10.4353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0896-0.0000 ( 3363 PWs) bands (ev): -33.3077 -33.3077 -33.2874 -33.2874 -14.6287 -14.6287 -14.5596 -14.5596 -14.2796 -14.2796 -14.2158 -14.2158 -14.1848 -14.1848 -14.1371 -14.1371 -2.2462 -2.2462 2.0678 2.0678 4.7836 4.7836 5.9265 5.9265 6.0321 6.0321 7.4236 7.4236 8.5565 8.5565 8.7880 8.7880 10.0341 10.0341 10.2608 10.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0896 0.2493 ( 3366 PWs) bands (ev): -33.3050 -33.3050 -33.2874 -33.2874 -14.6279 -14.6279 -14.5681 -14.5681 -14.2798 -14.2798 -14.2191 -14.2191 -14.1980 -14.1980 -14.1482 -14.1482 -1.9926 -1.9926 2.1131 2.1131 4.4367 4.4367 5.0345 5.0345 6.1648 6.1648 7.4969 7.4969 8.4652 8.4652 9.4912 9.4912 9.7680 9.7680 9.8321 9.8321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0896 0.4986 ( 3372 PWs) bands (ev): -33.2985 -33.2985 -33.2884 -33.2884 -14.6254 -14.6254 -14.5911 -14.5911 -14.2793 -14.2793 -14.2366 -14.2366 -14.2092 -14.2092 -14.1696 -14.1696 -1.2459 -1.2459 1.3937 1.3937 3.8765 3.8765 5.5180 5.5180 5.8410 5.8410 6.9941 6.9941 7.7766 7.7766 8.9772 8.9772 10.0853 10.0853 10.7386 10.7387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1064 0.1064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0896-0.7479 ( 3370 PWs) bands (ev): -33.2921 -33.2921 -33.2921 -33.2921 -14.6151 -14.6151 -14.6146 -14.6146 -14.2710 -14.2710 -14.2606 -14.2606 -14.1973 -14.1973 -14.1873 -14.1873 -0.0556 -0.0556 -0.0541 -0.0541 4.7336 4.7336 4.7339 4.7339 6.2497 6.2497 6.2514 6.2514 8.1742 8.1742 8.1753 8.1753 10.4492 10.4492 10.4494 10.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4814 0.0000 ( 3368 PWs) bands (ev): -33.3052 -33.3052 -33.2888 -33.2888 -14.6257 -14.6257 -14.5815 -14.5815 -14.2766 -14.2766 -14.2289 -14.2289 -14.1872 -14.1872 -14.1378 -14.1378 -1.9576 -1.9576 2.5055 2.5055 3.7277 3.7277 5.5144 5.5144 5.7848 5.7848 6.9570 6.9570 8.9468 8.9468 9.2960 9.2960 9.3812 9.3812 10.7888 10.7903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4814 0.2493 ( 3350 PWs) bands (ev): -33.3027 -33.3027 -33.2886 -33.2886 -14.6249 -14.6249 -14.5863 -14.5863 -14.2801 -14.2801 -14.2302 -14.2302 -14.1984 -14.1984 -14.1507 -14.1507 -1.7305 -1.7305 2.3862 2.3862 3.8692 3.8692 4.8779 4.8779 5.6986 5.6986 6.7842 6.7842 8.6914 8.6914 9.1882 9.1882 10.4315 10.4315 10.5141 10.5141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4814 0.4986 ( 3368 PWs) bands (ev): -33.2970 -33.2970 -33.2888 -33.2888 -14.6237 -14.6237 -14.6013 -14.6013 -14.2827 -14.2827 -14.2445 -14.2445 -14.2084 -14.2084 -14.1755 -14.1755 -1.0547 -1.0547 1.4116 1.4116 4.2034 4.2034 4.8553 4.8553 5.7138 5.7138 6.3891 6.3891 7.8426 7.8426 8.7588 8.7588 10.5790 10.5790 11.0842 11.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4814-0.7479 ( 3380 PWs) bands (ev): -33.2916 -33.2916 -33.2916 -33.2916 -14.6174 -14.6174 -14.6174 -14.6174 -14.2701 -14.2701 -14.2701 -14.2701 -14.1968 -14.1968 -14.1968 -14.1968 0.0395 0.0395 0.0395 0.0395 4.9168 4.9168 4.9168 4.9168 5.7075 5.7075 5.7075 5.7075 8.0718 8.0718 8.0718 8.0718 11.0223 11.0223 11.0224 11.0224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2500 0.0000 ( 3353 PWs) bands (ev): -33.3043 -33.3043 -33.2901 -33.2901 -14.6214 -14.6214 -14.5797 -14.5797 -14.2712 -14.2712 -14.2290 -14.2290 -14.1838 -14.1838 -14.1428 -14.1428 -2.0292 -2.0292 2.2477 2.2477 3.9811 3.9811 5.8206 5.8206 6.0100 6.0100 7.1734 7.1734 8.6740 8.6740 9.1084 9.1084 9.5781 9.5781 10.2557 10.2557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2500 0.2493 ( 3357 PWs) bands (ev): -33.3020 -33.3020 -33.2897 -33.2897 -14.6215 -14.6215 -14.5856 -14.5856 -14.2770 -14.2770 -14.2299 -14.2299 -14.1948 -14.1948 -14.1528 -14.1528 -1.7931 -1.7931 2.2194 2.2194 4.1653 4.1653 4.6562 4.6562 6.1341 6.1341 7.0112 7.0112 8.5566 8.5566 9.3067 9.3067 10.1013 10.1014 10.3971 10.3971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2500 0.4986 ( 3371 PWs) bands (ev): -33.2967 -33.2967 -33.2895 -33.2895 -14.6227 -14.6227 -14.6021 -14.6021 -14.2844 -14.2844 -14.2432 -14.2432 -14.2052 -14.2052 -14.1709 -14.1709 -1.0935 -1.0935 1.4135 1.4135 4.0471 4.0471 4.8806 4.8806 5.8015 5.8015 6.6134 6.6134 7.9401 7.9401 8.9418 8.9418 10.1930 10.1930 10.8973 10.8973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2500-0.7479 ( 3372 PWs) bands (ev): -33.2917 -33.2917 -33.2917 -33.2917 -14.6196 -14.6196 -14.6168 -14.6168 -14.2828 -14.2828 -14.2588 -14.2588 -14.2024 -14.2024 -14.1809 -14.1809 0.0306 0.0306 0.0329 0.0329 4.7401 4.7401 4.7431 4.7431 5.8595 5.8595 5.8617 5.8617 8.2862 8.2862 8.2875 8.2875 10.5391 10.5391 10.5395 10.5395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0187 0.0000 ( 3355 PWs) bands (ev): -33.3018 -33.3018 -33.2933 -33.2933 -14.6083 -14.6083 -14.5809 -14.5809 -14.2574 -14.2574 -14.2315 -14.2315 -14.1760 -14.1760 -14.1546 -14.1546 -2.1529 -2.1529 1.7667 1.7667 4.8337 4.8337 5.9025 5.9025 6.5689 6.5689 7.7845 7.7845 8.3332 8.3332 8.6134 8.6134 9.8035 9.8035 10.1031 10.1031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0625 0.0625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0187 0.2493 ( 3370 PWs) bands (ev): -33.2998 -33.2998 -33.2925 -33.2925 -14.6116 -14.6116 -14.5877 -14.5877 -14.2693 -14.2693 -14.2300 -14.2300 -14.1879 -14.1879 -14.1573 -14.1573 -1.9029 -1.9029 1.8800 1.8800 4.4159 4.4159 5.0175 5.0175 6.5245 6.5245 7.7816 7.7816 8.1953 8.1953 9.5666 9.5666 9.6798 9.6798 10.0416 10.0417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0762 0.0762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0187 0.4986 ( 3369 PWs) bands (ev): -33.2956 -33.2956 -33.2913 -33.2913 -14.6195 -14.6195 -14.6054 -14.6054 -14.2829 -14.2829 -14.2475 -14.2475 -14.1923 -14.1923 -14.1651 -14.1651 -1.1650 -1.1650 1.4132 1.4132 3.5774 3.5774 5.4134 5.4134 5.8235 5.8235 7.1255 7.1255 8.1923 8.1923 9.3244 9.3244 9.6331 9.6331 10.3869 10.3869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0187-0.7479 ( 3386 PWs) bands (ev): -33.2921 -33.2921 -33.2921 -33.2921 -14.6217 -14.6217 -14.6191 -14.6191 -14.2839 -14.2839 -14.2638 -14.2638 -14.1881 -14.1881 -14.1705 -14.1705 0.0132 0.0132 0.0155 0.0155 4.4167 4.4167 4.4193 4.4193 6.2893 6.2893 6.2921 6.2921 8.8547 8.8547 8.8573 8.8573 9.6829 9.6829 9.6838 9.6838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.1754 0.0000 ( 3376 PWs) bands (ev): -33.2990 -33.2990 -33.2964 -33.2964 -14.5920 -14.5920 -14.5913 -14.5913 -14.2426 -14.2426 -14.2401 -14.2401 -14.1690 -14.1690 -14.1644 -14.1644 -2.2065 -2.2065 1.5553 1.5553 5.5123 5.5123 5.9484 5.9484 6.7326 6.7326 7.5706 7.5706 7.8469 7.8469 9.6372 9.6372 9.8496 9.8496 10.2068 10.2068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1754 0.2493 ( 3364 PWs) bands (ev): -33.2975 -33.2975 -33.2952 -33.2952 -14.6010 -14.6010 -14.5944 -14.5944 -14.2642 -14.2642 -14.2308 -14.2308 -14.1847 -14.1847 -14.1596 -14.1596 -1.9512 -1.9512 1.7170 1.7170 4.3549 4.3549 5.6389 5.6389 6.6137 6.6137 7.6674 7.6674 8.6544 8.6544 9.3665 9.3665 9.5786 9.5787 9.8085 9.8085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.1754 0.4986 ( 3370 PWs) bands (ev): -33.2942 -33.2942 -33.2929 -33.2929 -14.6160 -14.6160 -14.6094 -14.6094 -14.2799 -14.2799 -14.2515 -14.2515 -14.1839 -14.1839 -14.1640 -14.1640 -1.1980 -1.1980 1.4112 1.4112 3.3635 3.3635 5.6464 5.6464 6.0073 6.0073 7.4819 7.4819 8.0984 8.0984 9.4617 9.4617 9.6602 9.6602 9.8226 9.8226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.1754-0.7479 ( 3404 PWs) bands (ev): -33.2922 -33.2922 -33.2922 -33.2922 -14.6218 -14.6218 -14.6218 -14.6218 -14.2751 -14.2751 -14.2751 -14.2751 -14.1732 -14.1732 -14.1732 -14.1732 0.0046 0.0046 0.0046 0.0046 4.2718 4.2718 4.2718 4.2718 6.6100 6.6100 6.6100 6.6100 8.8404 8.8404 8.8404 8.8404 10.2468 10.2468 10.2469 10.2469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 7.7476 ev ! total energy = -170.74883518 Ry Harris-Foulkes estimate = -170.74883519 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -58.68265265 Ry hartree contribution = 36.84934816 Ry xc contribution = -34.17325320 Ry ewald contribution = -114.74216330 Ry smearing contrib. (-TS) = -0.00011419 Ry convergence has been achieved in 12 iterations Writing output data file CaSi.save init_run : 9.56s CPU 25.20s WALL ( 1 calls) electrons : 171.45s CPU 176.33s WALL ( 1 calls) Called by init_run: wfcinit : 4.11s CPU 4.86s WALL ( 1 calls) potinit : 0.56s CPU 2.78s WALL ( 1 calls) Called by electrons: c_bands : 151.94s CPU 153.58s WALL ( 13 calls) sum_band : 17.10s CPU 17.62s WALL ( 13 calls) v_of_rho : 0.34s CPU 1.48s WALL ( 13 calls) v_h : 0.04s CPU 0.06s WALL ( 13 calls) v_xc : 0.29s CPU 0.93s WALL ( 13 calls) newd : 1.71s CPU 2.15s WALL ( 13 calls) mix_rho : 0.53s CPU 1.39s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.36s WALL ( 2160 calls) cegterg : 146.79s CPU 148.04s WALL ( 1040 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.72s WALL ( 1040 calls) addusdens : 0.53s CPU 0.58s WALL ( 13 calls) Called by *egterg: h_psi : 78.92s CPU 81.80s WALL ( 5956 calls) s_psi : 6.32s CPU 6.73s WALL ( 5956 calls) g_psi : 0.10s CPU 0.16s WALL ( 4836 calls) cdiaghg : 40.94s CPU 40.25s WALL ( 5796 calls) cegterg:over : 10.30s CPU 8.92s WALL ( 4836 calls) cegterg:upda : 0.81s CPU 2.19s WALL ( 4836 calls) cegterg:last : 0.36s CPU 0.75s WALL ( 1062 calls) Called by h_psi: h_psi:vloc : 65.56s CPU 68.11s WALL ( 5956 calls) h_psi:vnl : 13.29s CPU 13.51s WALL ( 5956 calls) add_vuspsi : 3.30s CPU 5.20s WALL ( 5956 calls) General routines calbec : 12.91s CPU 10.77s WALL ( 6996 calls) fft : 0.78s CPU 2.29s WALL ( 397 calls) ffts : 0.07s CPU 0.25s WALL ( 104 calls) fftw : 73.14s CPU 75.27s WALL ( 511244 calls) interpolate : 0.15s CPU 0.52s WALL ( 104 calls) Parallel routines fft_scatter : 48.95s CPU 48.51s WALL ( 511745 calls) PWSCF : 3m 9.57s CPU 4m10.45s WALL This run was terminated on: 6: 0:45 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=