Program PWSCF v.5.1.1 starts on 21Jul2015 at 5: 0:31 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 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 42 28 8 1120 608 104 Max 43 29 9 1123 621 107 Sum 2041 1379 427 53815 29531 5097 bravais-lattice index = 14 lattice parameter (alat) = 11.6421 a.u. unit-cell volume = 748.0341 (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 = 44.0000 Ry charge density cutoff = 263.0000 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)= 11.642071 celldm(2)= 1.000000 celldm(3)= 0.657715 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.693181 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.693181 0.720763 0.000000 ) a(3) = ( 0.000000 0.000000 0.657715 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.961732 -0.000000 ) b(2) = ( 0.000000 1.387418 -0.000000 ) b(3) = ( 0.000000 0.000000 1.520414 ) PseudoPot. # 1 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( -0.3288577 ) 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 ) ( 0.3288577 ) 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 = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.2172021), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.4344041), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.6516062), wk = 0.0079365 k( 5) = ( 0.0000000 0.2312364 -0.0000000), wk = 0.0079365 k( 6) = ( 0.0000000 0.2312364 0.2172021), wk = 0.0158730 k( 7) = ( 0.0000000 0.2312364 0.4344041), wk = 0.0158730 k( 8) = ( 0.0000000 0.2312364 0.6516062), wk = 0.0158730 k( 9) = ( 0.0000000 0.4624727 -0.0000000), wk = 0.0079365 k( 10) = ( 0.0000000 0.4624727 0.2172021), wk = 0.0158730 k( 11) = ( 0.0000000 0.4624727 0.4344041), wk = 0.0158730 k( 12) = ( 0.0000000 0.4624727 0.6516062), wk = 0.0158730 k( 13) = ( 0.0000000 -0.6937091 0.0000000), wk = 0.0039683 k( 14) = ( 0.0000000 -0.6937091 0.2172021), wk = 0.0079365 k( 15) = ( 0.0000000 -0.6937091 0.4344041), wk = 0.0079365 k( 16) = ( 0.0000000 -0.6937091 0.6516062), wk = 0.0079365 k( 17) = ( 0.1666667 0.1602887 -0.0000000), wk = 0.0079365 k( 18) = ( 0.1666667 0.1602887 0.2172021), wk = 0.0158730 k( 19) = ( 0.1666667 0.1602887 0.4344041), wk = 0.0158730 k( 20) = ( 0.1666667 0.1602887 0.6516062), wk = 0.0158730 k( 21) = ( 0.1666667 0.3915251 -0.0000000), wk = 0.0079365 k( 22) = ( 0.1666667 0.3915251 0.2172021), wk = 0.0158730 k( 23) = ( 0.1666667 0.3915251 0.4344041), wk = 0.0158730 k( 24) = ( 0.1666667 0.3915251 0.6516062), wk = 0.0158730 k( 25) = ( 0.1666667 0.6227614 -0.0000000), wk = 0.0079365 k( 26) = ( 0.1666667 0.6227614 0.2172021), wk = 0.0158730 k( 27) = ( 0.1666667 0.6227614 0.4344041), wk = 0.0158730 k( 28) = ( 0.1666667 0.6227614 0.6516062), wk = 0.0158730 k( 29) = ( 0.1666667 -0.5334203 0.0000000), wk = 0.0079365 k( 30) = ( 0.1666667 -0.5334203 0.2172021), wk = 0.0158730 k( 31) = ( 0.1666667 -0.5334203 0.4344041), wk = 0.0158730 k( 32) = ( 0.1666667 -0.5334203 0.6516062), wk = 0.0158730 k( 33) = ( 0.1666667 -0.3021840 0.0000000), wk = 0.0079365 k( 34) = ( 0.1666667 -0.3021840 0.2172021), wk = 0.0158730 k( 35) = ( 0.1666667 -0.3021840 0.4344041), wk = 0.0158730 k( 36) = ( 0.1666667 -0.3021840 0.6516062), wk = 0.0158730 k( 37) = ( 0.1666667 -0.0709476 -0.0000000), wk = 0.0079365 k( 38) = ( 0.1666667 -0.0709476 0.2172021), wk = 0.0158730 k( 39) = ( 0.1666667 -0.0709476 0.4344041), wk = 0.0158730 k( 40) = ( 0.1666667 -0.0709476 0.6516062), wk = 0.0158730 k( 41) = ( 0.3333333 0.3205774 -0.0000000), wk = 0.0079365 k( 42) = ( 0.3333333 0.3205774 0.2172021), wk = 0.0158730 k( 43) = ( 0.3333333 0.3205774 0.4344041), wk = 0.0158730 k( 44) = ( 0.3333333 0.3205774 0.6516062), wk = 0.0158730 k( 45) = ( 0.3333333 0.5518138 -0.0000000), wk = 0.0079365 k( 46) = ( 0.3333333 0.5518138 0.2172021), wk = 0.0158730 k( 47) = ( 0.3333333 0.5518138 0.4344041), wk = 0.0158730 k( 48) = ( 0.3333333 0.5518138 0.6516062), wk = 0.0158730 k( 49) = ( 0.3333333 0.7830501 -0.0000000), wk = 0.0079365 k( 50) = ( 0.3333333 0.7830501 0.2172021), wk = 0.0158730 k( 51) = ( 0.3333333 0.7830501 0.4344041), wk = 0.0158730 k( 52) = ( 0.3333333 0.7830501 0.6516062), wk = 0.0158730 k( 53) = ( 0.3333333 -0.3731316 0.0000000), wk = 0.0079365 k( 54) = ( 0.3333333 -0.3731316 0.2172021), wk = 0.0158730 k( 55) = ( 0.3333333 -0.3731316 0.4344041), wk = 0.0158730 k( 56) = ( 0.3333333 -0.3731316 0.6516062), wk = 0.0158730 k( 57) = ( 0.3333333 -0.1418953 0.0000000), wk = 0.0079365 k( 58) = ( 0.3333333 -0.1418953 0.2172021), wk = 0.0158730 k( 59) = ( 0.3333333 -0.1418953 0.4344041), wk = 0.0158730 k( 60) = ( 0.3333333 -0.1418953 0.6516062), wk = 0.0158730 k( 61) = ( 0.3333333 0.0893411 -0.0000000), wk = 0.0079365 k( 62) = ( 0.3333333 0.0893411 0.2172021), wk = 0.0158730 k( 63) = ( 0.3333333 0.0893411 0.4344041), wk = 0.0158730 k( 64) = ( 0.3333333 0.0893411 0.6516062), wk = 0.0158730 k( 65) = ( -0.5000000 -0.4808662 0.0000000), wk = 0.0039683 k( 66) = ( -0.5000000 -0.4808662 0.2172021), wk = 0.0079365 k( 67) = ( -0.5000000 -0.4808662 0.4344041), wk = 0.0079365 k( 68) = ( -0.5000000 -0.4808662 0.6516062), wk = 0.0079365 k( 69) = ( -0.5000000 -0.2496298 0.0000000), wk = 0.0079365 k( 70) = ( -0.5000000 -0.2496298 0.2172021), wk = 0.0158730 k( 71) = ( -0.5000000 -0.2496298 0.4344041), wk = 0.0158730 k( 72) = ( -0.5000000 -0.2496298 0.6516062), wk = 0.0158730 k( 73) = ( -0.5000000 -0.0183934 0.0000000), wk = 0.0079365 k( 74) = ( -0.5000000 -0.0183934 0.2172021), wk = 0.0158730 k( 75) = ( -0.5000000 -0.0183934 0.4344041), wk = 0.0158730 k( 76) = ( -0.5000000 -0.0183934 0.6516062), wk = 0.0158730 k( 77) = ( -0.5000000 -1.1745752 0.0000000), wk = 0.0039683 k( 78) = ( -0.5000000 -1.1745752 0.2172021), wk = 0.0079365 k( 79) = ( -0.5000000 -1.1745752 0.4344041), wk = 0.0079365 k( 80) = ( -0.5000000 -1.1745752 0.6516062), wk = 0.0079365 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0079365 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0158730 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0158730 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0158730 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0079365 k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0158730 k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0158730 k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0158730 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039683 k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0079365 k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0079365 k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0079365 k( 17) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0079365 k( 18) = ( 0.1666667 -0.0000000 0.1428571), wk = 0.0158730 k( 19) = ( 0.1666667 -0.0000000 0.2857143), wk = 0.0158730 k( 20) = ( 0.1666667 -0.0000000 0.4285714), wk = 0.0158730 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0079365 k( 22) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0158730 k( 23) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0158730 k( 24) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0158730 k( 25) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0079365 k( 26) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0158730 k( 27) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0158730 k( 28) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0158730 k( 29) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0079365 k( 30) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0158730 k( 31) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0158730 k( 32) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0158730 k( 33) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0079365 k( 34) = ( 0.1666667 -0.3333333 0.1428571), wk = 0.0158730 k( 35) = ( 0.1666667 -0.3333333 0.2857143), wk = 0.0158730 k( 36) = ( 0.1666667 -0.3333333 0.4285714), wk = 0.0158730 k( 37) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0079365 k( 38) = ( 0.1666667 -0.1666667 0.1428571), wk = 0.0158730 k( 39) = ( 0.1666667 -0.1666667 0.2857143), wk = 0.0158730 k( 40) = ( 0.1666667 -0.1666667 0.4285714), wk = 0.0158730 k( 41) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0079365 k( 42) = ( 0.3333333 -0.0000000 0.1428571), wk = 0.0158730 k( 43) = ( 0.3333333 -0.0000000 0.2857143), wk = 0.0158730 k( 44) = ( 0.3333333 -0.0000000 0.4285714), wk = 0.0158730 k( 45) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0079365 k( 46) = ( 0.3333333 0.1666667 0.1428571), wk = 0.0158730 k( 47) = ( 0.3333333 0.1666667 0.2857143), wk = 0.0158730 k( 48) = ( 0.3333333 0.1666667 0.4285714), wk = 0.0158730 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0079365 k( 50) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0158730 k( 51) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0158730 k( 52) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0158730 k( 53) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0079365 k( 54) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0158730 k( 55) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0158730 k( 56) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0158730 k( 57) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0079365 k( 58) = ( 0.3333333 -0.3333333 0.1428571), wk = 0.0158730 k( 59) = ( 0.3333333 -0.3333333 0.2857143), wk = 0.0158730 k( 60) = ( 0.3333333 -0.3333333 0.4285714), wk = 0.0158730 k( 61) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0079365 k( 62) = ( 0.3333333 -0.1666667 0.1428571), wk = 0.0158730 k( 63) = ( 0.3333333 -0.1666667 0.2857143), wk = 0.0158730 k( 64) = ( 0.3333333 -0.1666667 0.4285714), wk = 0.0158730 k( 65) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0039683 k( 66) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0079365 k( 67) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0079365 k( 68) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0079365 k( 69) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0079365 k( 70) = ( -0.5000000 0.1666667 0.1428571), wk = 0.0158730 k( 71) = ( -0.5000000 0.1666667 0.2857143), wk = 0.0158730 k( 72) = ( -0.5000000 0.1666667 0.4285714), wk = 0.0158730 k( 73) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0079365 k( 74) = ( -0.5000000 0.3333333 0.1428571), wk = 0.0158730 k( 75) = ( -0.5000000 0.3333333 0.2857143), wk = 0.0158730 k( 76) = ( -0.5000000 0.3333333 0.4285714), wk = 0.0158730 k( 77) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683 k( 78) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0079365 k( 79) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0079365 k( 80) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0079365 Dense grid: 53815 G-vectors FFT dimensions: ( 64, 64, 40) Smooth grid: 29531 G-vectors FFT dimensions: ( 50, 50, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 168, 36) NL pseudopotentials 0.12 Mb ( 84, 96) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1123) G-vector shells 0.00 Mb ( 583) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 168, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 27.98370, renormalised to 28.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 41.4 secs per-process dynamical memory: 40.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 2.3 total cpu time spent up to now is 68.1 secs total energy = -160.96729732 Ry Harris-Foulkes estimate = -161.02307968 Ry estimated scf accuracy < 0.16338329 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-04, avg # of iterations = 3.0 total cpu time spent up to now is 79.5 secs total energy = -160.98981141 Ry Harris-Foulkes estimate = -160.99087336 Ry estimated scf accuracy < 0.01693787 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.05E-05, avg # of iterations = 4.7 total cpu time spent up to now is 92.1 secs total energy = -160.99053412 Ry Harris-Foulkes estimate = -160.99082588 Ry estimated scf accuracy < 0.00663581 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-05, avg # of iterations = 2.3 total cpu time spent up to now is 101.6 secs total energy = -160.99089408 Ry Harris-Foulkes estimate = -160.99088605 Ry estimated scf accuracy < 0.00021806 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.79E-07, avg # of iterations = 5.8 total cpu time spent up to now is 117.4 secs total energy = -160.99092734 Ry Harris-Foulkes estimate = -160.99094532 Ry estimated scf accuracy < 0.00004927 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 2.8 total cpu time spent up to now is 128.3 secs total energy = -160.99093606 Ry Harris-Foulkes estimate = -160.99094207 Ry estimated scf accuracy < 0.00001210 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-08, avg # of iterations = 2.1 total cpu time spent up to now is 138.3 secs total energy = -160.99093870 Ry Harris-Foulkes estimate = -160.99093862 Ry estimated scf accuracy < 0.00000102 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 2.3 total cpu time spent up to now is 148.4 secs total energy = -160.99093888 Ry Harris-Foulkes estimate = -160.99093886 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 2.4 total cpu time spent up to now is 158.2 secs total energy = -160.99093890 Ry Harris-Foulkes estimate = -160.99093889 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.83E-11, avg # of iterations = 3.0 total cpu time spent up to now is 170.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3679 PWs) bands (ev): -27.6933 -27.6933 -27.6443 -27.6443 -10.5964 -10.5964 -10.4101 -10.4101 -9.5416 -9.5416 -9.3736 -9.3736 -9.3020 -9.3020 -9.1992 -9.1992 -1.8888 -1.8888 2.6542 2.6542 5.6141 5.6141 5.6367 5.6367 6.0050 6.0050 7.4106 7.4106 8.8526 8.8526 8.9031 8.9031 10.3370 10.3370 11.2686 11.2689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2172 ( 3696 PWs) bands (ev): -27.6889 -27.6889 -27.6448 -27.6448 -10.5931 -10.5931 -10.4265 -10.4265 -9.5303 -9.5303 -9.3902 -9.3902 -9.3112 -9.3112 -9.2351 -9.2351 -1.7026 -1.7026 2.6021 2.6021 5.0279 5.0279 5.6848 5.6848 5.7903 5.7903 8.3057 8.3057 8.3884 8.3884 8.8544 8.8544 9.9170 9.9170 10.3201 10.3201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4344 ( 3692 PWs) bands (ev): -27.6777 -27.6777 -27.6472 -27.6472 -10.5832 -10.5832 -10.4701 -10.4701 -9.5045 -9.5045 -9.4137 -9.4137 -9.3484 -9.3484 -9.3057 -9.3057 -1.1601 -1.1601 1.9862 1.9862 4.5181 4.5181 5.8400 5.8400 6.1633 6.1633 7.3901 7.3901 7.9411 7.9411 8.8953 8.8953 9.7546 9.7546 10.1896 10.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6516 ( 3712 PWs) bands (ev): -27.6644 -27.6644 -27.6535 -27.6535 -10.5622 -10.5622 -10.5225 -10.5225 -9.4760 -9.4760 -9.4293 -9.4293 -9.3898 -9.3898 -9.3537 -9.3537 -0.3002 -0.3002 0.8130 0.8130 5.0372 5.0372 5.9094 5.9094 6.1397 6.1397 6.6429 6.6429 7.5664 7.5664 8.1816 8.1816 10.2971 10.2971 10.7532 10.7533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2312-0.0000 ( 3698 PWs) bands (ev): -27.6907 -27.6907 -27.6463 -27.6463 -10.5900 -10.5900 -10.4268 -10.4268 -9.5329 -9.5329 -9.3798 -9.3798 -9.3165 -9.3165 -9.2056 -9.2056 -1.7742 -1.7742 2.7348 2.7348 4.8115 4.8115 5.9377 5.9377 6.3750 6.3750 7.3757 7.3757 8.3181 8.3181 9.1762 9.1762 10.3590 10.3590 10.6525 10.6525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2312 0.2172 ( 3678 PWs) bands (ev): -27.6866 -27.6866 -27.6465 -27.6465 -10.5877 -10.5877 -10.4416 -10.4416 -9.5241 -9.5241 -9.3930 -9.3930 -9.3298 -9.3298 -9.2363 -9.2363 -1.5995 -1.5995 2.6460 2.6460 4.8986 4.8986 5.1391 5.1391 6.3955 6.3955 7.5588 7.5588 8.9137 8.9137 9.1597 9.1597 9.8322 9.8322 10.0434 10.0434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2312 0.4344 ( 3689 PWs) bands (ev): -27.6761 -27.6761 -27.6483 -27.6483 -10.5807 -10.5807 -10.4811 -10.4811 -9.5060 -9.5060 -9.4112 -9.4112 -9.3706 -9.3706 -9.2962 -9.2962 -1.0872 -1.0872 1.9658 1.9658 4.5767 4.5767 5.4697 5.4697 6.3326 6.3326 7.2411 7.2411 8.0297 8.0297 9.0278 9.0278 10.1507 10.1507 10.5571 10.5572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2312 0.6516 ( 3694 PWs) bands (ev): -27.6636 -27.6636 -27.6537 -27.6537 -10.5638 -10.5638 -10.5286 -10.5286 -9.4861 -9.4861 -9.4422 -9.4422 -9.3839 -9.3839 -9.3447 -9.3447 -0.2671 -0.2671 0.8071 0.8071 5.0479 5.0479 5.8205 5.8205 6.0467 6.0467 6.6444 6.6444 7.7783 7.7783 8.3048 8.3048 10.5251 10.5251 10.7076 10.7076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4625-0.0000 ( 3674 PWs) bands (ev): -27.6848 -27.6848 -27.6511 -27.6511 -10.5742 -10.5742 -10.4642 -10.4642 -9.5146 -9.5146 -9.4039 -9.4039 -9.3300 -9.3300 -9.2204 -9.2204 -1.5441 -1.5441 2.9004 2.9004 4.3778 4.3778 5.7980 5.7980 6.3341 6.3341 7.0511 7.0511 8.4885 8.4885 9.5193 9.5193 9.7811 9.7811 10.5142 10.5142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4625 0.2172 ( 3671 PWs) bands (ev): -27.6812 -27.6812 -27.6508 -27.6508 -10.5742 -10.5742 -10.4752 -10.4752 -9.5134 -9.5134 -9.4056 -9.4056 -9.3509 -9.3509 -9.2439 -9.2439 -1.3920 -1.3920 2.7229 2.7229 4.5072 4.5072 5.1809 5.1809 6.3968 6.3968 7.0513 7.0513 8.9704 8.9704 9.4944 9.4944 9.6849 9.6849 10.3766 10.3766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4625 0.4344 ( 3686 PWs) bands (ev): -27.6721 -27.6721 -27.6511 -27.6511 -10.5736 -10.5736 -10.5054 -10.5054 -9.5129 -9.5129 -9.4133 -9.4133 -9.3894 -9.3894 -9.2911 -9.2911 -0.9392 -0.9392 1.9210 1.9210 4.6632 4.6632 5.2267 5.2267 6.2261 6.2261 7.0295 7.0295 8.1587 8.1587 9.0815 9.0815 10.6659 10.6659 10.8631 10.8631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4625 0.6516 ( 3691 PWs) bands (ev): -27.6619 -27.6619 -27.6544 -27.6544 -10.5660 -10.5660 -10.5416 -10.5416 -9.5034 -9.5034 -9.4653 -9.4653 -9.3703 -9.3703 -9.3341 -9.3341 -0.1977 -0.1977 0.7985 0.7985 5.0610 5.0610 5.6628 5.6628 5.9082 5.9082 6.6297 6.6297 8.0641 8.0641 8.5228 8.5228 10.5889 10.5889 11.0597 11.0597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6937 0.0000 ( 3674 PWs) bands (ev): -27.6811 -27.6811 -27.6543 -27.6543 -10.5625 -10.5625 -10.4873 -10.4873 -9.5035 -9.5035 -9.4232 -9.4232 -9.3277 -9.3277 -9.2301 -9.2301 -1.4293 -1.4293 2.9904 2.9904 4.2949 4.2949 5.7266 5.7266 5.9918 5.9918 7.0470 7.0470 8.7122 8.7122 9.3236 9.3236 9.5755 9.5755 11.0673 11.0674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6937 0.2172 ( 3678 PWs) bands (ev): -27.6778 -27.6778 -27.6536 -27.6536 -10.5640 -10.5640 -10.4959 -10.4959 -9.5089 -9.5089 -9.4180 -9.4180 -9.3509 -9.3509 -9.2503 -9.2503 -1.2880 -1.2880 2.7555 2.7555 4.4143 4.4143 5.2482 5.2482 6.1286 6.1286 6.9734 6.9734 8.9316 8.9316 9.2848 9.2848 9.8286 9.8286 10.8276 10.8276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6937 0.4344 ( 3686 PWs) bands (ev): -27.6697 -27.6697 -27.6530 -27.6530 -10.5676 -10.5676 -10.5201 -10.5201 -9.5179 -9.5179 -9.4230 -9.4230 -9.3852 -9.3852 -9.2917 -9.2917 -0.8640 -0.8640 1.8959 1.8959 4.6890 4.6890 5.2188 5.2188 6.0984 6.0984 6.9507 6.9507 8.1403 8.1403 9.0469 9.0469 10.7537 10.7537 11.0176 11.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6937 0.6516 ( 3704 PWs) bands (ev): -27.6608 -27.6608 -27.6548 -27.6548 -10.5660 -10.5660 -10.5490 -10.5490 -9.5111 -9.5111 -9.4758 -9.4758 -9.3637 -9.3637 -9.3309 -9.3309 -0.1611 -0.1611 0.7955 0.7955 5.0645 5.0645 5.5887 5.5887 5.8520 5.8520 6.6100 6.6100 8.1319 8.1319 8.5989 8.5989 11.1982 11.1982 11.3143 11.3143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1603-0.0000 ( 3698 PWs) bands (ev): -27.6907 -27.6907 -27.6463 -27.6463 -10.5900 -10.5900 -10.4268 -10.4268 -9.5329 -9.5329 -9.3798 -9.3798 -9.3165 -9.3165 -9.2056 -9.2056 -1.7742 -1.7742 2.7348 2.7348 4.8115 4.8115 5.9377 5.9377 6.3750 6.3750 7.3757 7.3757 8.3181 8.3181 9.1762 9.1762 10.3590 10.3590 10.6525 10.6525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1603 0.2172 ( 3678 PWs) bands (ev): -27.6866 -27.6866 -27.6465 -27.6465 -10.5877 -10.5877 -10.4416 -10.4416 -9.5241 -9.5241 -9.3930 -9.3930 -9.3298 -9.3298 -9.2363 -9.2363 -1.5995 -1.5995 2.6460 2.6460 4.8986 4.8986 5.1391 5.1391 6.3955 6.3955 7.5588 7.5588 8.9137 8.9137 9.1597 9.1597 9.8322 9.8322 10.0434 10.0434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1603 0.4344 ( 3689 PWs) bands (ev): -27.6761 -27.6761 -27.6483 -27.6483 -10.5807 -10.5807 -10.4811 -10.4811 -9.5060 -9.5060 -9.4112 -9.4112 -9.3706 -9.3706 -9.2962 -9.2962 -1.0872 -1.0872 1.9658 1.9658 4.5767 4.5767 5.4697 5.4697 6.3326 6.3326 7.2411 7.2411 8.0297 8.0297 9.0278 9.0278 10.1507 10.1507 10.5571 10.5572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1603 0.6516 ( 3694 PWs) bands (ev): -27.6636 -27.6636 -27.6537 -27.6537 -10.5638 -10.5638 -10.5286 -10.5286 -9.4861 -9.4861 -9.4422 -9.4422 -9.3839 -9.3839 -9.3447 -9.3447 -0.2671 -0.2671 0.8071 0.8071 5.0479 5.0479 5.8205 5.8205 6.0467 6.0467 6.6444 6.6444 7.7783 7.7783 8.3048 8.3048 10.5251 10.5251 10.7076 10.7076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3915-0.0000 ( 3661 PWs) bands (ev): -27.6868 -27.6868 -27.6490 -27.6490 -10.5816 -10.5816 -10.4557 -10.4557 -9.5217 -9.5217 -9.4009 -9.4009 -9.3336 -9.3336 -9.2111 -9.2111 -1.5675 -1.5675 3.0308 3.0308 4.1506 4.1506 5.8114 5.8114 6.6838 6.6838 6.7250 6.7250 8.4507 8.4507 9.8725 9.8725 10.2120 10.2121 10.6026 10.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3915 0.2172 ( 3692 PWs) bands (ev): -27.6830 -27.6830 -27.6490 -27.6490 -10.5805 -10.5805 -10.4674 -10.4674 -9.5168 -9.5168 -9.4079 -9.4079 -9.3493 -9.3493 -9.2391 -9.2391 -1.4150 -1.4150 2.7922 2.7922 4.3692 4.3692 5.1897 5.1897 6.6185 6.6185 6.8703 6.8703 9.0073 9.0073 9.5805 9.5805 9.7368 9.7368 10.5001 10.5001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3915 0.4344 ( 3690 PWs) bands (ev): -27.6734 -27.6734 -27.6498 -27.6498 -10.5768 -10.5768 -10.4993 -10.4993 -9.5090 -9.5090 -9.4184 -9.4184 -9.3846 -9.3846 -9.2964 -9.2964 -0.9614 -0.9614 1.9189 1.9189 4.8916 4.8916 4.9647 4.9647 6.3394 6.3394 7.0055 7.0055 8.2364 8.2364 8.9942 8.9942 10.4543 10.4543 11.2353 11.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3915 0.6516 ( 3682 PWs) bands (ev): -27.6623 -27.6623 -27.6539 -27.6539 -10.5657 -10.5657 -10.5379 -10.5379 -9.5032 -9.5032 -9.4353 -9.4353 -9.4002 -9.4002 -9.3380 -9.3380 -0.2186 -0.2186 0.7809 0.7809 5.2023 5.2023 5.6780 5.6780 5.8915 5.8915 6.5908 6.5908 8.1184 8.1184 8.5211 8.5211 10.2164 10.2164 10.7513 10.7513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6228-0.0000 ( 3663 PWs) bands (ev): -27.6810 -27.6810 -27.6543 -27.6543 -10.5633 -10.5633 -10.4864 -10.4864 -9.5018 -9.5018 -9.4250 -9.4250 -9.3288 -9.3288 -9.2291 -9.2291 -1.4301 -1.4301 3.0550 3.0550 4.1249 4.1249 5.7258 5.7258 6.2881 6.2881 6.8524 6.8524 8.7360 8.7360 9.5138 9.5138 9.6504 9.6504 10.3466 10.3466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6228 0.2172 ( 3672 PWs) bands (ev): -27.6778 -27.6778 -27.6536 -27.6536 -10.5645 -10.5645 -10.4954 -10.4954 -9.5073 -9.5073 -9.4220 -9.4220 -9.3479 -9.3479 -9.2509 -9.2509 -1.2888 -1.2888 2.7894 2.7894 4.3130 4.3130 5.1981 5.1981 6.4304 6.4304 6.8348 6.8348 8.8426 8.8426 9.4111 9.4111 9.8370 9.8370 10.5118 10.5119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6228 0.4344 ( 3687 PWs) bands (ev): -27.6697 -27.6697 -27.6530 -27.6530 -10.5676 -10.5676 -10.5200 -10.5200 -9.5187 -9.5187 -9.4237 -9.4237 -9.3823 -9.3823 -9.2931 -9.2931 -0.8646 -0.8646 1.9027 1.9027 4.7630 4.7630 5.0070 5.0070 6.2704 6.2704 6.9596 6.9596 8.2671 8.2671 8.8727 8.8727 10.5666 10.5666 11.0446 11.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6228 0.6516 ( 3692 PWs) bands (ev): -27.6608 -27.6608 -27.6548 -27.6548 -10.5662 -10.5662 -10.5488 -10.5488 -9.5234 -9.5234 -9.4508 -9.4508 -9.3873 -9.3873 -9.3201 -9.3201 -0.1612 -0.1612 0.7967 0.7967 5.0940 5.0940 5.4284 5.4284 5.9757 5.9757 6.5962 6.5962 8.3042 8.3042 8.6243 8.6243 10.6885 10.6885 11.2076 11.2076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5334 0.0000 ( 3677 PWs) bands (ev): -27.6796 -27.6796 -27.6563 -27.6563 -10.5557 -10.5557 -10.4849 -10.4849 -9.4955 -9.4955 -9.4152 -9.4152 -9.3214 -9.3214 -9.2402 -9.2402 -1.4981 -1.4981 2.7624 2.7624 4.5694 4.5694 5.7701 5.7701 6.3473 6.3473 7.2420 7.2420 8.3868 8.3868 8.9888 8.9888 9.8083 9.8083 10.3995 10.3995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5334 0.2172 ( 3668 PWs) bands (ev): -27.6765 -27.6765 -27.6555 -27.6555 -10.5582 -10.5582 -10.4944 -10.4944 -9.5036 -9.5036 -9.4112 -9.4112 -9.3442 -9.3442 -9.2561 -9.2561 -1.3463 -1.3463 2.6395 2.6395 4.6737 4.6737 5.0598 5.0598 6.4345 6.4345 7.1965 7.1965 8.7317 8.7317 9.2926 9.2926 9.6867 9.6867 10.4332 10.4332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5334 0.4344 ( 3687 PWs) bands (ev): -27.6689 -27.6689 -27.6543 -27.6543 -10.5643 -10.5643 -10.5203 -10.5203 -9.5194 -9.5194 -9.4232 -9.4232 -9.3743 -9.3743 -9.2866 -9.2866 -0.8946 -0.8946 1.9339 1.9339 4.5201 4.5201 5.2200 5.2200 6.2543 6.2543 7.1000 7.1000 8.1789 8.1789 9.1317 9.1317 10.2136 10.2136 11.0395 11.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5334 0.6516 ( 3697 PWs) bands (ev): -27.6607 -27.6607 -27.6555 -27.6555 -10.5655 -10.5655 -10.5499 -10.5499 -9.5236 -9.5236 -9.4684 -9.4684 -9.3637 -9.3637 -9.3104 -9.3104 -0.1550 -0.1550 0.8364 0.8364 4.8593 4.8593 5.3770 5.3770 6.1121 6.1121 6.6781 6.6781 8.2297 8.2297 8.6761 8.6761 10.5375 10.5375 10.9449 10.9449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3686 PWs) bands (ev): -27.6850 -27.6850 -27.6520 -27.6520 -10.5696 -10.5696 -10.4500 -10.4500 -9.5078 -9.5078 -9.3863 -9.3863 -9.3154 -9.3154 -9.2319 -9.2319 -1.6961 -1.6961 2.5193 2.5193 5.1283 5.1283 5.9038 5.9038 6.4417 6.4417 7.4729 7.4729 8.4005 8.4005 8.7716 8.7716 10.2400 10.2400 10.2953 10.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2172 ( 3691 PWs) bands (ev): -27.6814 -27.6814 -27.6517 -27.6517 -10.5706 -10.5706 -10.4633 -10.4633 -9.5082 -9.5082 -9.3894 -9.3894 -9.3399 -9.3399 -9.2487 -9.2487 -1.5250 -1.5250 2.5088 2.5088 4.8191 4.8191 5.3452 5.3452 6.5171 6.5171 7.6462 7.6462 8.6692 8.6692 9.3589 9.3589 9.4665 9.4665 10.0240 10.0240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4344 ( 3685 PWs) bands (ev): -27.6725 -27.6725 -27.6519 -27.6519 -10.5720 -10.5720 -10.4986 -10.4986 -9.5129 -9.5129 -9.4066 -9.4066 -9.3787 -9.3787 -9.2807 -9.2807 -1.0214 -1.0214 1.9844 1.9844 4.2681 4.2681 5.6553 5.6553 6.3495 6.3495 7.3325 7.3325 8.0464 8.0464 9.2729 9.2729 9.7938 9.7938 10.6298 10.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6516 ( 3687 PWs) bands (ev): -27.6623 -27.6623 -27.6550 -27.6550 -10.5654 -10.5654 -10.5395 -10.5395 -9.5088 -9.5088 -9.4680 -9.4680 -9.3546 -9.3546 -9.3135 -9.3135 -0.2105 -0.2105 0.8561 0.8561 4.7505 4.7505 5.5644 5.5644 6.2074 6.2074 6.7360 6.7360 8.0416 8.0416 8.5641 8.5641 10.5361 10.5362 10.7289 10.7289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3693 PWs) bands (ev): -27.6900 -27.6900 -27.6476 -27.6476 -10.5846 -10.5846 -10.4236 -10.4236 -9.5261 -9.5261 -9.3746 -9.3746 -9.3046 -9.3046 -9.2161 -9.2161 -1.8351 -1.8351 2.5148 2.5148 5.6695 5.6695 5.8858 5.8858 5.9854 5.9854 7.4913 7.4913 8.5292 8.5292 8.9788 8.9788 10.1636 10.1636 10.7241 10.7241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2172 ( 3693 PWs) bands (ev): -27.6860 -27.6860 -27.6477 -27.6477 -10.5834 -10.5834 -10.4392 -10.4392 -9.5197 -9.5197 -9.3854 -9.3854 -9.3229 -9.3229 -9.2413 -9.2413 -1.6521 -1.6521 2.5138 2.5138 4.8818 4.8818 5.7238 5.7238 6.1388 6.1388 8.2372 8.2372 8.3895 8.3895 8.8862 8.8862 9.5545 9.5545 10.6526 10.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4344 ( 3699 PWs) bands (ev): -27.6757 -27.6757 -27.6492 -27.6492 -10.5787 -10.5787 -10.4806 -10.4806 -9.5092 -9.5092 -9.3937 -9.3937 -9.3803 -9.3803 -9.2856 -9.2856 -1.1171 -1.1171 1.9996 1.9996 4.2981 4.2981 5.8910 5.8910 6.3401 6.3401 7.4594 7.4594 7.8934 7.8934 9.0008 9.0008 9.6868 9.6868 10.2993 10.2994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1916 0.1916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0709 0.6516 ( 3695 PWs) bands (ev): -27.6637 -27.6637 -27.6542 -27.6542 -10.5639 -10.5639 -10.5294 -10.5294 -9.4943 -9.4943 -9.4513 -9.4513 -9.3677 -9.3677 -9.3272 -9.3272 -0.2652 -0.2652 0.8428 0.8428 4.8382 4.8382 5.7755 5.7755 6.2004 6.2004 6.7080 6.7080 7.7750 7.7750 8.3580 8.3580 10.3629 10.3629 10.7653 10.7655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.3206-0.0000 ( 3674 PWs) bands (ev): -27.6848 -27.6848 -27.6511 -27.6511 -10.5742 -10.5742 -10.4642 -10.4642 -9.5146 -9.5146 -9.4039 -9.4039 -9.3300 -9.3300 -9.2204 -9.2204 -1.5441 -1.5441 2.9004 2.9004 4.3778 4.3778 5.7980 5.7980 6.3341 6.3341 7.0511 7.0511 8.4885 8.4885 9.5193 9.5193 9.7811 9.7811 10.5142 10.5142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3206 0.2172 ( 3671 PWs) bands (ev): -27.6812 -27.6812 -27.6508 -27.6508 -10.5742 -10.5742 -10.4752 -10.4752 -9.5134 -9.5134 -9.4056 -9.4056 -9.3509 -9.3509 -9.2439 -9.2439 -1.3920 -1.3920 2.7229 2.7229 4.5072 4.5072 5.1809 5.1809 6.3968 6.3968 7.0513 7.0513 8.9704 8.9704 9.4944 9.4944 9.6849 9.6849 10.3766 10.3766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3206 0.4344 ( 3686 PWs) bands (ev): -27.6721 -27.6721 -27.6511 -27.6511 -10.5736 -10.5736 -10.5054 -10.5054 -9.5129 -9.5129 -9.4133 -9.4133 -9.3894 -9.3894 -9.2911 -9.2911 -0.9392 -0.9392 1.9210 1.9210 4.6632 4.6632 5.2267 5.2267 6.2261 6.2261 7.0295 7.0295 8.1587 8.1587 9.0815 9.0815 10.6659 10.6659 10.8631 10.8631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3206 0.6516 ( 3691 PWs) bands (ev): -27.6619 -27.6619 -27.6544 -27.6544 -10.5660 -10.5660 -10.5416 -10.5416 -9.5034 -9.5034 -9.4653 -9.4653 -9.3703 -9.3703 -9.3341 -9.3341 -0.1977 -0.1977 0.7985 0.7985 5.0610 5.0610 5.6628 5.6628 5.9082 5.9082 6.6297 6.6297 8.0641 8.0641 8.5228 8.5228 10.5889 10.5889 11.0597 11.0597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5518-0.0000 ( 3663 PWs) bands (ev): -27.6810 -27.6810 -27.6543 -27.6543 -10.5633 -10.5633 -10.4864 -10.4864 -9.5018 -9.5018 -9.4250 -9.4250 -9.3288 -9.3288 -9.2291 -9.2291 -1.4301 -1.4301 3.0550 3.0550 4.1249 4.1249 5.7258 5.7258 6.2881 6.2881 6.8524 6.8524 8.7360 8.7360 9.5138 9.5138 9.6504 9.6504 10.3466 10.3466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5518 0.2172 ( 3672 PWs) bands (ev): -27.6778 -27.6778 -27.6536 -27.6536 -10.5645 -10.5645 -10.4954 -10.4954 -9.5073 -9.5073 -9.4220 -9.4220 -9.3479 -9.3479 -9.2509 -9.2509 -1.2888 -1.2888 2.7894 2.7894 4.3130 4.3130 5.1981 5.1981 6.4304 6.4304 6.8348 6.8348 8.8426 8.8426 9.4111 9.4111 9.8370 9.8370 10.5118 10.5118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5518 0.4344 ( 3687 PWs) bands (ev): -27.6697 -27.6697 -27.6530 -27.6530 -10.5676 -10.5676 -10.5200 -10.5200 -9.5187 -9.5187 -9.4237 -9.4237 -9.3823 -9.3823 -9.2931 -9.2931 -0.8646 -0.8646 1.9027 1.9027 4.7630 4.7630 5.0070 5.0070 6.2704 6.2704 6.9596 6.9596 8.2671 8.2671 8.8727 8.8727 10.5666 10.5666 11.0446 11.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5518 0.6516 ( 3692 PWs) bands (ev): -27.6608 -27.6608 -27.6548 -27.6548 -10.5662 -10.5662 -10.5488 -10.5488 -9.5234 -9.5234 -9.4508 -9.4508 -9.3873 -9.3873 -9.3201 -9.3201 -0.1612 -0.1612 0.7967 0.7967 5.0940 5.0940 5.4284 5.4284 5.9757 5.9757 6.5962 6.5962 8.3042 8.3042 8.6243 8.6243 10.6885 10.6885 11.2076 11.2076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7831-0.0000 ( 3666 PWs) bands (ev): -27.6759 -27.6759 -27.6600 -27.6600 -10.5413 -10.5413 -10.5003 -10.5003 -9.4808 -9.4808 -9.4261 -9.4261 -9.3161 -9.3161 -9.2510 -9.2510 -1.4755 -1.4755 2.7301 2.7301 4.5351 4.5351 5.7558 5.7558 6.7332 6.7332 7.0591 7.0591 8.3323 8.3323 8.8145 8.8145 9.8950 9.8950 10.1661 10.1661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7831 0.2172 ( 3680 PWs) bands (ev): -27.6732 -27.6732 -27.6589 -27.6589 -10.5452 -10.5452 -10.5090 -10.5090 -9.4965 -9.4965 -9.4192 -9.4192 -9.3356 -9.3356 -9.2646 -9.2646 -1.3238 -1.3238 2.6196 2.6196 4.6991 4.6991 4.9586 4.9586 6.6804 6.6804 7.1801 7.1801 8.5167 8.5167 9.2734 9.2734 9.8840 9.8840 10.0286 10.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7831 0.4344 ( 3684 PWs) bands (ev): -27.6666 -27.6666 -27.6567 -27.6567 -10.5558 -10.5558 -10.5316 -10.5316 -9.5223 -9.5223 -9.4302 -9.4302 -9.3623 -9.3623 -9.2871 -9.2871 -0.8723 -0.8723 1.9450 1.9450 4.4819 4.4819 5.0954 5.0954 6.3684 6.3684 7.1493 7.1493 8.3456 8.3456 8.9528 8.9528 10.0335 10.0336 11.1132 11.1132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7831 0.6516 ( 3697 PWs) bands (ev): -27.6599 -27.6599 -27.6563 -27.6563 -10.5641 -10.5641 -10.5552 -10.5552 -9.5360 -9.5360 -9.4623 -9.4623 -9.3668 -9.3668 -9.2975 -9.2975 -0.1331 -0.1331 0.8568 0.8568 4.7740 4.7740 5.2303 5.2303 6.1971 6.1971 6.6929 6.6929 8.5566 8.5566 8.7597 8.7597 10.1089 10.1089 10.6336 10.6336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3680 PWs) bands (ev): -27.6756 -27.6756 -27.6615 -27.6615 -10.5346 -10.5346 -10.4877 -10.4877 -9.4682 -9.4682 -9.4092 -9.4092 -9.3069 -9.3069 -9.2639 -9.2639 -1.6157 -1.6157 2.3510 2.3510 5.2896 5.2896 5.8700 5.8700 6.7143 6.7143 7.6988 7.6988 8.2023 8.2023 8.3802 8.3802 10.0358 10.0358 10.4038 10.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2172 ( 3691 PWs) bands (ev): -27.6730 -27.6730 -27.6602 -27.6602 -10.5403 -10.5403 -10.4981 -10.4981 -9.4861 -9.4861 -9.4033 -9.4033 -9.3332 -9.3332 -9.2668 -9.2668 -1.4482 -1.4482 2.3895 2.3895 4.7844 4.7844 5.4095 5.4095 6.7170 6.7170 7.8856 7.8856 8.2808 8.2808 9.2776 9.2776 9.6565 9.6565 10.0190 10.0190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2970 0.2970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3731 0.4344 ( 3690 PWs) bands (ev): -27.6666 -27.6666 -27.6577 -27.6577 -10.5544 -10.5544 -10.5250 -10.5250 -9.5154 -9.5154 -9.4327 -9.4327 -9.3474 -9.3474 -9.2782 -9.2782 -0.9530 -0.9530 2.0043 2.0043 4.0481 4.0481 5.6519 5.6519 6.4060 6.4060 7.4595 7.4595 8.2340 8.2340 9.5168 9.5168 9.5430 9.5430 10.4900 10.4900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6516 ( 3689 PWs) bands (ev): -27.6602 -27.6602 -27.6570 -27.6570 -10.5639 -10.5639 -10.5534 -10.5534 -9.5279 -9.5279 -9.4820 -9.4820 -9.3333 -9.3333 -9.2901 -9.2901 -0.1509 -0.1509 0.9087 0.9087 4.4981 4.4981 5.3149 5.3149 6.3339 6.3339 6.8276 6.8276 8.6051 8.6051 9.0916 9.0916 9.5944 9.5944 10.0359 10.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1419 0.0000 ( 3678 PWs) bands (ev): -27.6813 -27.6813 -27.6564 -27.6564 -10.5521 -10.5521 -10.4594 -10.4594 -9.4843 -9.4843 -9.3882 -9.3882 -9.3053 -9.3053 -9.2536 -9.2536 -1.7236 -1.7236 2.2735 2.2735 5.7394 5.7394 5.9466 5.9466 6.4705 6.4705 7.4979 7.4979 8.1118 8.1118 9.2803 9.2803 9.7745 9.7745 10.5296 10.5297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1419 0.2172 ( 3692 PWs) bands (ev): -27.6781 -27.6781 -27.6557 -27.6557 -10.5559 -10.5559 -10.4725 -10.4725 -9.4927 -9.4927 -9.3874 -9.3874 -9.3360 -9.3360 -9.2580 -9.2580 -1.5471 -1.5471 2.3433 2.3433 4.7552 4.7552 5.8063 5.8063 6.6338 6.6338 7.9410 7.9410 8.6091 8.6091 9.0246 9.0246 9.3313 9.3313 10.1269 10.1269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1419 0.4344 ( 3694 PWs) bands (ev): -27.6702 -27.6702 -27.6547 -27.6547 -10.5643 -10.5643 -10.5069 -10.5069 -9.5117 -9.5117 -9.4216 -9.4216 -9.3549 -9.3549 -9.2736 -9.2736 -1.0276 -1.0276 2.0252 2.0252 3.9664 3.9664 6.0013 6.0013 6.4135 6.4135 7.6221 7.6221 8.0826 8.0826 8.9645 8.9645 9.9928 9.9928 10.2137 10.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1419 0.6516 ( 3676 PWs) bands (ev): -27.6617 -27.6617 -27.6561 -27.6561 -10.5654 -10.5654 -10.5450 -10.5450 -9.5151 -9.5151 -9.4833 -9.4833 -9.3279 -9.3279 -9.2977 -9.2977 -0.1917 -0.1917 0.9059 0.9059 4.4993 4.4993 5.4924 5.4924 6.3341 6.3341 6.8536 6.8536 8.3151 8.3151 8.7811 8.7811 10.2402 10.2402 10.3979 10.3979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0893-0.0000 ( 3686 PWs) bands (ev): -27.6850 -27.6850 -27.6520 -27.6520 -10.5696 -10.5696 -10.4500 -10.4500 -9.5078 -9.5078 -9.3863 -9.3863 -9.3154 -9.3154 -9.2319 -9.2319 -1.6961 -1.6961 2.5193 2.5193 5.1283 5.1283 5.9038 5.9038 6.4417 6.4417 7.4729 7.4729 8.4005 8.4005 8.7716 8.7716 10.2400 10.2400 10.2953 10.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0893 0.2172 ( 3691 PWs) bands (ev): -27.6814 -27.6814 -27.6517 -27.6517 -10.5706 -10.5706 -10.4633 -10.4633 -9.5082 -9.5082 -9.3894 -9.3894 -9.3399 -9.3399 -9.2487 -9.2487 -1.5250 -1.5250 2.5088 2.5088 4.8191 4.8191 5.3452 5.3452 6.5171 6.5171 7.6462 7.6462 8.6692 8.6692 9.3589 9.3589 9.4665 9.4665 10.0240 10.0240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0893 0.4344 ( 3685 PWs) bands (ev): -27.6725 -27.6725 -27.6519 -27.6519 -10.5720 -10.5720 -10.4986 -10.4986 -9.5129 -9.5129 -9.4066 -9.4066 -9.3787 -9.3787 -9.2807 -9.2807 -1.0214 -1.0214 1.9844 1.9844 4.2681 4.2681 5.6553 5.6553 6.3495 6.3495 7.3325 7.3325 8.0464 8.0464 9.2729 9.2729 9.7938 9.7938 10.6298 10.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0893 0.6516 ( 3687 PWs) bands (ev): -27.6623 -27.6623 -27.6550 -27.6550 -10.5654 -10.5654 -10.5395 -10.5395 -9.5088 -9.5088 -9.4680 -9.4680 -9.3546 -9.3546 -9.3135 -9.3135 -0.2105 -0.2105 0.8561 0.8561 4.7505 4.7505 5.5644 5.5644 6.2074 6.2074 6.7360 6.7360 8.0416 8.0416 8.5641 8.5641 10.5361 10.5362 10.7289 10.7289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4809 0.0000 ( 3674 PWs) bands (ev): -27.6811 -27.6811 -27.6543 -27.6543 -10.5625 -10.5625 -10.4873 -10.4873 -9.5035 -9.5035 -9.4232 -9.4232 -9.3277 -9.3277 -9.2301 -9.2301 -1.4293 -1.4293 2.9904 2.9904 4.2949 4.2949 5.7266 5.7266 5.9918 5.9918 7.0470 7.0470 8.7122 8.7122 9.3236 9.3236 9.5755 9.5755 11.0673 11.0674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4809 0.2172 ( 3678 PWs) bands (ev): -27.6778 -27.6778 -27.6536 -27.6536 -10.5640 -10.5640 -10.4959 -10.4959 -9.5089 -9.5089 -9.4180 -9.4180 -9.3509 -9.3509 -9.2503 -9.2503 -1.2880 -1.2880 2.7555 2.7555 4.4143 4.4143 5.2482 5.2482 6.1286 6.1286 6.9734 6.9734 8.9316 8.9316 9.2848 9.2848 9.8286 9.8286 10.8276 10.8276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4809 0.4344 ( 3686 PWs) bands (ev): -27.6697 -27.6697 -27.6530 -27.6530 -10.5676 -10.5676 -10.5201 -10.5201 -9.5179 -9.5179 -9.4230 -9.4230 -9.3852 -9.3852 -9.2917 -9.2917 -0.8640 -0.8640 1.8959 1.8959 4.6890 4.6890 5.2188 5.2188 6.0984 6.0984 6.9507 6.9507 8.1403 8.1403 9.0469 9.0469 10.7537 10.7537 11.0176 11.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4809 0.6516 ( 3704 PWs) bands (ev): -27.6608 -27.6608 -27.6548 -27.6548 -10.5660 -10.5660 -10.5490 -10.5490 -9.5111 -9.5111 -9.4758 -9.4758 -9.3637 -9.3637 -9.3309 -9.3309 -0.1611 -0.1611 0.7955 0.7955 5.0645 5.0645 5.5887 5.5887 5.8520 5.8520 6.6100 6.6100 8.1319 8.1319 8.5989 8.5989 11.1982 11.1982 11.3143 11.3143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2496 0.0000 ( 3677 PWs) bands (ev): -27.6796 -27.6796 -27.6563 -27.6563 -10.5557 -10.5557 -10.4849 -10.4849 -9.4955 -9.4955 -9.4152 -9.4152 -9.3214 -9.3214 -9.2402 -9.2402 -1.4981 -1.4981 2.7624 2.7624 4.5694 4.5694 5.7701 5.7701 6.3473 6.3473 7.2420 7.2420 8.3868 8.3868 8.9888 8.9888 9.8083 9.8083 10.3994 10.3995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2496 0.2172 ( 3668 PWs) bands (ev): -27.6765 -27.6765 -27.6555 -27.6555 -10.5582 -10.5582 -10.4944 -10.4944 -9.5036 -9.5036 -9.4112 -9.4112 -9.3442 -9.3442 -9.2561 -9.2561 -1.3463 -1.3463 2.6395 2.6395 4.6737 4.6737 5.0598 5.0598 6.4345 6.4345 7.1965 7.1965 8.7317 8.7317 9.2926 9.2926 9.6867 9.6867 10.4332 10.4332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2496 0.4344 ( 3687 PWs) bands (ev): -27.6689 -27.6689 -27.6543 -27.6543 -10.5643 -10.5643 -10.5203 -10.5203 -9.5194 -9.5194 -9.4232 -9.4232 -9.3743 -9.3743 -9.2866 -9.2866 -0.8946 -0.8946 1.9339 1.9339 4.5201 4.5201 5.2200 5.2200 6.2543 6.2543 7.1000 7.1000 8.1789 8.1789 9.1317 9.1317 10.2136 10.2136 11.0395 11.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2496 0.6516 ( 3697 PWs) bands (ev): -27.6607 -27.6607 -27.6555 -27.6555 -10.5655 -10.5655 -10.5499 -10.5499 -9.5236 -9.5236 -9.4684 -9.4684 -9.3637 -9.3637 -9.3104 -9.3104 -0.1550 -0.1550 0.8364 0.8364 4.8593 4.8593 5.3770 5.3770 6.1121 6.1121 6.6781 6.6781 8.2297 8.2297 8.6761 8.6761 10.5375 10.5375 10.9449 10.9449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0184 0.0000 ( 3680 PWs) bands (ev): -27.6756 -27.6756 -27.6615 -27.6615 -10.5346 -10.5346 -10.4877 -10.4877 -9.4682 -9.4682 -9.4092 -9.4092 -9.3069 -9.3069 -9.2639 -9.2639 -1.6157 -1.6157 2.3510 2.3510 5.2896 5.2896 5.8700 5.8700 6.7143 6.7143 7.6988 7.6988 8.2023 8.2023 8.3802 8.3802 10.0358 10.0358 10.4038 10.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0184 0.2172 ( 3691 PWs) bands (ev): -27.6730 -27.6730 -27.6602 -27.6602 -10.5403 -10.5403 -10.4981 -10.4981 -9.4861 -9.4861 -9.4033 -9.4033 -9.3332 -9.3332 -9.2668 -9.2668 -1.4482 -1.4482 2.3895 2.3895 4.7844 4.7844 5.4095 5.4095 6.7170 6.7170 7.8856 7.8856 8.2808 8.2808 9.2776 9.2776 9.6565 9.6565 10.0190 10.0190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2970 0.2970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0184 0.4344 ( 3690 PWs) bands (ev): -27.6666 -27.6666 -27.6577 -27.6577 -10.5544 -10.5544 -10.5250 -10.5250 -9.5154 -9.5154 -9.4327 -9.4327 -9.3474 -9.3474 -9.2782 -9.2782 -0.9530 -0.9530 2.0043 2.0043 4.0481 4.0481 5.6519 5.6519 6.4060 6.4060 7.4595 7.4595 8.2340 8.2340 9.5168 9.5168 9.5430 9.5430 10.4902 10.4902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0184 0.6516 ( 3689 PWs) bands (ev): -27.6602 -27.6602 -27.6570 -27.6570 -10.5639 -10.5639 -10.5534 -10.5534 -9.5279 -9.5279 -9.4820 -9.4820 -9.3333 -9.3333 -9.2901 -9.2901 -0.1509 -0.1509 0.9087 0.9087 4.4981 4.4981 5.3149 5.3149 6.3339 6.3339 6.8276 6.8276 8.6051 8.6051 9.0916 9.0916 9.5944 9.5944 10.0359 10.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.1746 0.0000 ( 3692 PWs) bands (ev): -27.6714 -27.6714 -27.6663 -27.6663 -10.5081 -10.5081 -10.5051 -10.5051 -9.4344 -9.4344 -9.4256 -9.4256 -9.2972 -9.2972 -9.2792 -9.2792 -1.6657 -1.6657 2.1654 2.1654 5.7760 5.7760 5.9273 5.9273 6.8219 6.8219 7.6178 7.6178 7.6779 7.6779 9.7314 9.7314 9.8065 9.8065 9.8726 9.8727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1746 0.2172 ( 3678 PWs) bands (ev): -27.6691 -27.6691 -27.6646 -27.6646 -10.5201 -10.5201 -10.5112 -10.5112 -9.4721 -9.4721 -9.4035 -9.4035 -9.3304 -9.3304 -9.2705 -9.2705 -1.4924 -1.4924 2.2605 2.2605 4.7233 4.7233 5.8501 5.8501 6.7962 6.7962 7.8419 7.8419 8.7857 8.7857 8.9459 8.9459 9.7565 9.7565 10.0221 10.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9125 0.9125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1746 0.4344 ( 3702 PWs) bands (ev): -27.6640 -27.6640 -27.6609 -27.6609 -10.5440 -10.5440 -10.5332 -10.5332 -9.5100 -9.5100 -9.4401 -9.4401 -9.3328 -9.3328 -9.2754 -9.2754 -0.9809 -0.9809 2.0369 2.0369 3.8307 3.8307 6.0613 6.0613 6.3563 6.3563 7.7224 7.7224 8.1635 8.1635 9.6057 9.6057 9.6852 9.6852 9.7066 9.7066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.1746 0.6516 ( 3678 PWs) bands (ev): -27.6594 -27.6594 -27.6583 -27.6583 -10.5618 -10.5618 -10.5571 -10.5571 -9.5220 -9.5220 -9.4962 -9.4962 -9.3089 -9.3089 -9.2888 -9.2888 -0.1531 -0.1531 0.9394 0.9394 4.3474 4.3474 5.3517 5.3517 6.4085 6.4085 6.9366 6.9366 8.6956 8.6956 9.2226 9.2226 9.8403 9.8404 9.9472 10.3465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.8738 ev ! total energy = -160.99093891 Ry Harris-Foulkes estimate = -160.99093891 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.44275149 Ry hartree contribution = 23.74423315 Ry xc contribution = -46.60028494 Ry ewald contribution = -108.69207411 Ry smearing contrib. (-TS) = -0.00006151 Ry convergence has been achieved in 10 iterations Writing output data file SrSi.save init_run : 6.94s CPU 18.24s WALL ( 1 calls) electrons : 126.74s CPU 129.30s WALL ( 1 calls) Called by init_run: wfcinit : 4.02s CPU 5.20s WALL ( 1 calls) potinit : 0.31s CPU 1.55s WALL ( 1 calls) Called by electrons: c_bands : 108.97s CPU 109.97s WALL ( 11 calls) sum_band : 15.81s CPU 16.12s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.88s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.16s CPU 0.56s WALL ( 11 calls) newd : 1.65s CPU 1.73s WALL ( 11 calls) mix_rho : 0.36s CPU 1.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.34s WALL ( 1840 calls) cegterg : 104.27s CPU 105.02s WALL ( 880 calls) Called by sum_band: sum_band:bec : 1.07s CPU 1.46s WALL ( 880 calls) addusdens : 0.50s CPU 0.50s WALL ( 11 calls) Called by *egterg: h_psi : 65.37s CPU 67.54s WALL ( 3859 calls) s_psi : 4.85s CPU 5.04s WALL ( 3859 calls) g_psi : 0.09s CPU 0.15s WALL ( 2899 calls) cdiaghg : 21.19s CPU 20.73s WALL ( 3699 calls) cegterg:over : 6.72s CPU 5.89s WALL ( 2899 calls) cegterg:upda : 0.51s CPU 1.40s WALL ( 2899 calls) cegterg:last : 0.24s CPU 0.58s WALL ( 880 calls) Called by h_psi: h_psi:vloc : 55.29s CPU 56.73s WALL ( 3859 calls) h_psi:vnl : 9.98s CPU 10.63s WALL ( 3859 calls) add_vuspsi : 2.67s CPU 3.90s WALL ( 3859 calls) General routines calbec : 9.84s CPU 8.84s WALL ( 4739 calls) fft : 0.45s CPU 1.51s WALL ( 335 calls) ffts : 0.09s CPU 0.11s WALL ( 88 calls) fftw : 62.36s CPU 63.64s WALL ( 393080 calls) interpolate : 0.21s CPU 0.24s WALL ( 88 calls) Parallel routines fft_scatter : 38.54s CPU 38.21s WALL ( 393503 calls) PWSCF : 2m23.71s CPU 3m 5.11s WALL This run was terminated on: 5: 3:35 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=