Program PWSCF v.5.1.1 starts on 16Jul2015 at 14:47:47 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 10 3 411 252 47 Max 14 11 4 420 272 52 Sum 443 327 105 13303 8349 1545 bravais-lattice index = 14 lattice parameter (alat) = 4.6903 a.u. unit-cell volume = 211.7947 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 4.690300 celldm(2)= 1.054795 celldm(3)= 1.946011 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.054795 0.000000 ) a(3) = ( 0.000000 0.000000 1.946011 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.948052 -0.000000 ) b(3) = ( 0.000000 0.000000 0.513872 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Ga 13.00 69.72300 Ga( 1.00) 4 Sym. Ops. (no inversion) found 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 90 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022222 k( 2) = ( 0.0000000 0.0000000 0.1027743), wk = 0.0044444 k( 3) = ( 0.0000000 0.0000000 0.2055487), wk = 0.0044444 k( 4) = ( 0.0000000 0.1053391 -0.0000000), wk = 0.0044444 k( 5) = ( 0.0000000 0.1053391 0.1027743), wk = 0.0088889 k( 6) = ( 0.0000000 0.1053391 0.2055487), wk = 0.0088889 k( 7) = ( 0.0000000 0.2106782 -0.0000000), wk = 0.0044444 k( 8) = ( 0.0000000 0.2106782 0.1027743), wk = 0.0088889 k( 9) = ( 0.0000000 0.2106782 0.2055487), wk = 0.0088889 k( 10) = ( 0.0000000 0.3160173 -0.0000000), wk = 0.0044444 k( 11) = ( 0.0000000 0.3160173 0.1027743), wk = 0.0088889 k( 12) = ( 0.0000000 0.3160173 0.2055487), wk = 0.0088889 k( 13) = ( 0.0000000 0.4213564 -0.0000000), wk = 0.0044444 k( 14) = ( 0.0000000 0.4213564 0.1027743), wk = 0.0088889 k( 15) = ( 0.0000000 0.4213564 0.2055487), wk = 0.0088889 k( 16) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0044444 k( 17) = ( 0.1000000 -0.0000000 0.1027743), wk = 0.0088889 k( 18) = ( 0.1000000 -0.0000000 0.2055487), wk = 0.0088889 k( 19) = ( 0.1000000 0.1053391 -0.0000000), wk = 0.0088889 k( 20) = ( 0.1000000 0.1053391 0.1027743), wk = 0.0177778 k( 21) = ( 0.1000000 0.1053391 0.2055487), wk = 0.0177778 k( 22) = ( 0.1000000 0.2106782 -0.0000000), wk = 0.0088889 k( 23) = ( 0.1000000 0.2106782 0.1027743), wk = 0.0177778 k( 24) = ( 0.1000000 0.2106782 0.2055487), wk = 0.0177778 k( 25) = ( 0.1000000 0.3160173 -0.0000000), wk = 0.0088889 k( 26) = ( 0.1000000 0.3160173 0.1027743), wk = 0.0177778 k( 27) = ( 0.1000000 0.3160173 0.2055487), wk = 0.0177778 k( 28) = ( 0.1000000 0.4213564 -0.0000000), wk = 0.0088889 k( 29) = ( 0.1000000 0.4213564 0.1027743), wk = 0.0177778 k( 30) = ( 0.1000000 0.4213564 0.2055487), wk = 0.0177778 k( 31) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0044444 k( 32) = ( 0.2000000 -0.0000000 0.1027743), wk = 0.0088889 k( 33) = ( 0.2000000 -0.0000000 0.2055487), wk = 0.0088889 k( 34) = ( 0.2000000 0.1053391 -0.0000000), wk = 0.0088889 k( 35) = ( 0.2000000 0.1053391 0.1027743), wk = 0.0177778 k( 36) = ( 0.2000000 0.1053391 0.2055487), wk = 0.0177778 k( 37) = ( 0.2000000 0.2106782 -0.0000000), wk = 0.0088889 k( 38) = ( 0.2000000 0.2106782 0.1027743), wk = 0.0177778 k( 39) = ( 0.2000000 0.2106782 0.2055487), wk = 0.0177778 k( 40) = ( 0.2000000 0.3160173 -0.0000000), wk = 0.0088889 k( 41) = ( 0.2000000 0.3160173 0.1027743), wk = 0.0177778 k( 42) = ( 0.2000000 0.3160173 0.2055487), wk = 0.0177778 k( 43) = ( 0.2000000 0.4213564 -0.0000000), wk = 0.0088889 k( 44) = ( 0.2000000 0.4213564 0.1027743), wk = 0.0177778 k( 45) = ( 0.2000000 0.4213564 0.2055487), wk = 0.0177778 k( 46) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0044444 k( 47) = ( 0.3000000 -0.0000000 0.1027743), wk = 0.0088889 k( 48) = ( 0.3000000 -0.0000000 0.2055487), wk = 0.0088889 k( 49) = ( 0.3000000 0.1053391 -0.0000000), wk = 0.0088889 k( 50) = ( 0.3000000 0.1053391 0.1027743), wk = 0.0177778 k( 51) = ( 0.3000000 0.1053391 0.2055487), wk = 0.0177778 k( 52) = ( 0.3000000 0.2106782 -0.0000000), wk = 0.0088889 k( 53) = ( 0.3000000 0.2106782 0.1027743), wk = 0.0177778 k( 54) = ( 0.3000000 0.2106782 0.2055487), wk = 0.0177778 k( 55) = ( 0.3000000 0.3160173 -0.0000000), wk = 0.0088889 k( 56) = ( 0.3000000 0.3160173 0.1027743), wk = 0.0177778 k( 57) = ( 0.3000000 0.3160173 0.2055487), wk = 0.0177778 k( 58) = ( 0.3000000 0.4213564 -0.0000000), wk = 0.0088889 k( 59) = ( 0.3000000 0.4213564 0.1027743), wk = 0.0177778 k( 60) = ( 0.3000000 0.4213564 0.2055487), wk = 0.0177778 k( 61) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0044444 k( 62) = ( 0.4000000 -0.0000000 0.1027743), wk = 0.0088889 k( 63) = ( 0.4000000 -0.0000000 0.2055487), wk = 0.0088889 k( 64) = ( 0.4000000 0.1053391 -0.0000000), wk = 0.0088889 k( 65) = ( 0.4000000 0.1053391 0.1027743), wk = 0.0177778 k( 66) = ( 0.4000000 0.1053391 0.2055487), wk = 0.0177778 k( 67) = ( 0.4000000 0.2106782 -0.0000000), wk = 0.0088889 k( 68) = ( 0.4000000 0.2106782 0.1027743), wk = 0.0177778 k( 69) = ( 0.4000000 0.2106782 0.2055487), wk = 0.0177778 k( 70) = ( 0.4000000 0.3160173 -0.0000000), wk = 0.0088889 k( 71) = ( 0.4000000 0.3160173 0.1027743), wk = 0.0177778 k( 72) = ( 0.4000000 0.3160173 0.2055487), wk = 0.0177778 k( 73) = ( 0.4000000 0.4213564 -0.0000000), wk = 0.0088889 k( 74) = ( 0.4000000 0.4213564 0.1027743), wk = 0.0177778 k( 75) = ( 0.4000000 0.4213564 0.2055487), wk = 0.0177778 k( 76) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0022222 k( 77) = ( -0.5000000 0.0000000 0.1027743), wk = 0.0044444 k( 78) = ( -0.5000000 0.0000000 0.2055487), wk = 0.0044444 k( 79) = ( -0.5000000 0.1053391 0.0000000), wk = 0.0044444 k( 80) = ( -0.5000000 0.1053391 0.1027743), wk = 0.0088889 k( 81) = ( -0.5000000 0.1053391 0.2055487), wk = 0.0088889 k( 82) = ( -0.5000000 0.2106782 0.0000000), wk = 0.0044444 k( 83) = ( -0.5000000 0.2106782 0.1027743), wk = 0.0088889 k( 84) = ( -0.5000000 0.2106782 0.2055487), wk = 0.0088889 k( 85) = ( -0.5000000 0.3160173 0.0000000), wk = 0.0044444 k( 86) = ( -0.5000000 0.3160173 0.1027743), wk = 0.0088889 k( 87) = ( -0.5000000 0.3160173 0.2055487), wk = 0.0088889 k( 88) = ( -0.5000000 0.4213564 0.0000000), wk = 0.0044444 k( 89) = ( -0.5000000 0.4213564 0.1027743), wk = 0.0088889 k( 90) = ( -0.5000000 0.4213564 0.2055487), wk = 0.0088889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0044444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0044444 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0044444 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0088889 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0088889 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0044444 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0088889 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0088889 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0044444 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0088889 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0088889 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0044444 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0088889 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0088889 k( 16) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0044444 k( 17) = ( 0.1000000 0.0000000 0.2000000), wk = 0.0088889 k( 18) = ( 0.1000000 0.0000000 0.4000000), wk = 0.0088889 k( 19) = ( 0.1000000 0.1111111 0.0000000), wk = 0.0088889 k( 20) = ( 0.1000000 0.1111111 0.2000000), wk = 0.0177778 k( 21) = ( 0.1000000 0.1111111 0.4000000), wk = 0.0177778 k( 22) = ( 0.1000000 0.2222222 0.0000000), wk = 0.0088889 k( 23) = ( 0.1000000 0.2222222 0.2000000), wk = 0.0177778 k( 24) = ( 0.1000000 0.2222222 0.4000000), wk = 0.0177778 k( 25) = ( 0.1000000 0.3333333 -0.0000000), wk = 0.0088889 k( 26) = ( 0.1000000 0.3333333 0.2000000), wk = 0.0177778 k( 27) = ( 0.1000000 0.3333333 0.4000000), wk = 0.0177778 k( 28) = ( 0.1000000 0.4444444 0.0000000), wk = 0.0088889 k( 29) = ( 0.1000000 0.4444444 0.2000000), wk = 0.0177778 k( 30) = ( 0.1000000 0.4444444 0.4000000), wk = 0.0177778 k( 31) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0044444 k( 32) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0088889 k( 33) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0088889 k( 34) = ( 0.2000000 0.1111111 0.0000000), wk = 0.0088889 k( 35) = ( 0.2000000 0.1111111 0.2000000), wk = 0.0177778 k( 36) = ( 0.2000000 0.1111111 0.4000000), wk = 0.0177778 k( 37) = ( 0.2000000 0.2222222 0.0000000), wk = 0.0088889 k( 38) = ( 0.2000000 0.2222222 0.2000000), wk = 0.0177778 k( 39) = ( 0.2000000 0.2222222 0.4000000), wk = 0.0177778 k( 40) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0088889 k( 41) = ( 0.2000000 0.3333333 0.2000000), wk = 0.0177778 k( 42) = ( 0.2000000 0.3333333 0.4000000), wk = 0.0177778 k( 43) = ( 0.2000000 0.4444444 0.0000000), wk = 0.0088889 k( 44) = ( 0.2000000 0.4444444 0.2000000), wk = 0.0177778 k( 45) = ( 0.2000000 0.4444444 0.4000000), wk = 0.0177778 k( 46) = ( 0.3000000 -0.0000000 0.0000000), wk = 0.0044444 k( 47) = ( 0.3000000 -0.0000000 0.2000000), wk = 0.0088889 k( 48) = ( 0.3000000 -0.0000000 0.4000000), wk = 0.0088889 k( 49) = ( 0.3000000 0.1111111 0.0000000), wk = 0.0088889 k( 50) = ( 0.3000000 0.1111111 0.2000000), wk = 0.0177778 k( 51) = ( 0.3000000 0.1111111 0.4000000), wk = 0.0177778 k( 52) = ( 0.3000000 0.2222222 0.0000000), wk = 0.0088889 k( 53) = ( 0.3000000 0.2222222 0.2000000), wk = 0.0177778 k( 54) = ( 0.3000000 0.2222222 0.4000000), wk = 0.0177778 k( 55) = ( 0.3000000 0.3333333 0.0000000), wk = 0.0088889 k( 56) = ( 0.3000000 0.3333333 0.2000000), wk = 0.0177778 k( 57) = ( 0.3000000 0.3333333 0.4000000), wk = 0.0177778 k( 58) = ( 0.3000000 0.4444444 0.0000000), wk = 0.0088889 k( 59) = ( 0.3000000 0.4444444 0.2000000), wk = 0.0177778 k( 60) = ( 0.3000000 0.4444444 0.4000000), wk = 0.0177778 k( 61) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0044444 k( 62) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0088889 k( 63) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0088889 k( 64) = ( 0.4000000 0.1111111 0.0000000), wk = 0.0088889 k( 65) = ( 0.4000000 0.1111111 0.2000000), wk = 0.0177778 k( 66) = ( 0.4000000 0.1111111 0.4000000), wk = 0.0177778 k( 67) = ( 0.4000000 0.2222222 0.0000000), wk = 0.0088889 k( 68) = ( 0.4000000 0.2222222 0.2000000), wk = 0.0177778 k( 69) = ( 0.4000000 0.2222222 0.4000000), wk = 0.0177778 k( 70) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0088889 k( 71) = ( 0.4000000 0.3333333 0.2000000), wk = 0.0177778 k( 72) = ( 0.4000000 0.3333333 0.4000000), wk = 0.0177778 k( 73) = ( 0.4000000 0.4444444 0.0000000), wk = 0.0088889 k( 74) = ( 0.4000000 0.4444444 0.2000000), wk = 0.0177778 k( 75) = ( 0.4000000 0.4444444 0.4000000), wk = 0.0177778 k( 76) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0022222 k( 77) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0044444 k( 78) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0044444 k( 79) = ( -0.5000000 0.1111111 0.0000000), wk = 0.0044444 k( 80) = ( -0.5000000 0.1111111 0.2000000), wk = 0.0088889 k( 81) = ( -0.5000000 0.1111111 0.4000000), wk = 0.0088889 k( 82) = ( -0.5000000 0.2222222 -0.0000000), wk = 0.0044444 k( 83) = ( -0.5000000 0.2222222 0.2000000), wk = 0.0088889 k( 84) = ( -0.5000000 0.2222222 0.4000000), wk = 0.0088889 k( 85) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0044444 k( 86) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0088889 k( 87) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0088889 k( 88) = ( -0.5000000 0.4444444 0.0000000), wk = 0.0044444 k( 89) = ( -0.5000000 0.4444444 0.2000000), wk = 0.0088889 k( 90) = ( -0.5000000 0.4444444 0.4000000), wk = 0.0088889 Dense grid: 13303 G-vectors FFT dimensions: ( 24, 25, 45) Smooth grid: 8349 G-vectors FFT dimensions: ( 20, 24, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 64, 26) NL pseudopotentials 0.02 Mb ( 32, 48) Each V/rho on FFT grid 0.02 Mb ( 1200) Each G-vector array 0.00 Mb ( 414) G-vector shells 0.00 Mb ( 214) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 64, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.15 Mb ( 1200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 17.99706, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 38.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.08E-05, avg # of iterations = 2.4 total cpu time spent up to now is 7.5 secs total energy = -191.41527209 Ry Harris-Foulkes estimate = -191.41960597 Ry estimated scf accuracy < 0.01644571 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-05, avg # of iterations = 1.1 total cpu time spent up to now is 9.3 secs total energy = -191.41538854 Ry Harris-Foulkes estimate = -191.41623010 Ry estimated scf accuracy < 0.00443343 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 1.7 total cpu time spent up to now is 11.2 secs total energy = -191.41561129 Ry Harris-Foulkes estimate = -191.41568568 Ry estimated scf accuracy < 0.00086960 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.83E-06, avg # of iterations = 1.5 total cpu time spent up to now is 13.0 secs total energy = -191.41564504 Ry Harris-Foulkes estimate = -191.41565703 Ry estimated scf accuracy < 0.00004814 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 2.5 total cpu time spent up to now is 15.2 secs total energy = -191.41565416 Ry Harris-Foulkes estimate = -191.41566634 Ry estimated scf accuracy < 0.00003468 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 1.3 total cpu time spent up to now is 17.0 secs total energy = -191.41565731 Ry Harris-Foulkes estimate = -191.41565812 Ry estimated scf accuracy < 0.00000272 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.0 secs total energy = -191.41565755 Ry Harris-Foulkes estimate = -191.41565765 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 2.1 total cpu time spent up to now is 21.2 secs total energy = -191.41565760 Ry Harris-Foulkes estimate = -191.41565761 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 2.1 total cpu time spent up to now is 23.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1033 PWs) bands (ev): -3.9939 -3.9939 -3.4370 -3.4370 -3.1656 -3.1656 -2.7265 -2.7265 -2.6491 -2.6491 -2.4588 -2.4588 3.7095 3.7095 4.8984 4.8984 16.7484 16.7484 18.9727 18.9727 20.4702 20.4702 21.0632 21.0632 23.0478 23.0478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1028 ( 1045 PWs) bands (ev): -3.8537 -3.8433 -3.4387 -3.4351 -3.1951 -3.1613 -2.7375 -2.7167 -2.6510 -2.6499 -2.4588 -2.4583 2.0855 2.0886 7.1471 7.1517 16.7426 16.7993 18.2068 18.2995 19.0937 19.1031 20.6539 20.6683 23.2789 23.3105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2055 ( 1048 PWs) bands (ev): -3.5448 -3.5270 -3.4421 -3.4281 -3.2631 -3.2136 -2.7372 -2.7178 -2.6545 -2.6529 -2.4580 -2.4575 0.8413 0.8425 10.3749 10.3807 14.2444 14.2631 16.9242 16.9470 19.2708 19.2714 21.1718 21.1865 22.3678 22.3772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1053-0.0000 ( 1031 PWs) bands (ev): -3.7930 -3.7930 -3.4075 -3.4075 -3.1033 -3.1033 -2.7322 -2.7322 -2.6500 -2.6500 -2.4739 -2.4739 3.9506 3.9506 5.1882 5.1882 13.9192 13.9192 19.1878 19.1878 20.5351 20.5351 20.7380 20.7380 23.3062 23.3062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1053 0.1028 ( 1028 PWs) bands (ev): -3.6743 -3.6551 -3.4091 -3.4028 -3.1431 -3.0798 -2.7417 -2.7036 -2.6511 -2.6498 -2.4731 -2.4712 2.3519 2.3549 7.4015 7.4078 14.0078 14.0264 18.1120 18.1763 19.3094 19.3129 20.1382 20.1905 23.5479 23.5537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1053 0.2055 ( 1039 PWs) bands (ev): -3.4404 -3.4372 -3.3968 -3.3460 -3.1937 -3.1093 -2.7067 -2.6746 -2.6543 -2.6539 -2.4674 -2.4660 1.1108 1.1118 10.5838 10.5957 13.9172 14.0206 14.6988 14.8052 19.0132 19.0292 19.4855 19.4856 23.7006 23.7030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2107-0.0000 ( 1029 PWs) bands (ev): -3.4440 -3.4440 -3.3146 -3.3146 -2.9271 -2.9271 -2.6753 -2.6753 -2.5419 -2.5419 -2.4577 -2.4577 4.6727 4.6727 6.0309 6.0309 10.1894 10.1894 17.1021 17.1021 18.3897 18.3897 19.8826 19.8826 24.3211 24.3223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2107 0.1028 ( 1029 PWs) bands (ev): -3.4206 -3.4095 -3.3209 -3.2771 -2.9791 -2.8640 -2.6744 -2.6715 -2.5478 -2.5152 -2.4006 -2.3755 3.1518 3.1551 8.0832 8.1035 10.3506 10.3770 15.7326 15.7669 18.8032 18.8299 19.9721 19.9752 22.2408 22.2450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2107 0.2055 ( 1026 PWs) bands (ev): -3.3852 -3.3848 -3.2927 -3.2571 -2.9435 -2.8791 -2.6700 -2.6697 -2.5263 -2.5167 -2.2185 -2.1996 1.9299 1.9306 10.1963 10.2391 11.3948 11.4682 14.4406 14.5232 15.9729 16.0246 20.1163 20.1168 24.1612 24.1648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3160-0.0000 ( 1038 PWs) bands (ev): -3.3666 -3.3666 -3.2268 -3.2268 -2.8344 -2.8344 -2.6862 -2.6862 -2.5325 -2.5325 -1.4549 -1.4549 5.5759 5.5759 7.2377 7.2377 7.3857 7.3857 13.6414 13.6414 15.4471 15.4471 20.8422 20.8422 25.2989 25.2993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3160 0.1028 ( 1036 PWs) bands (ev): -3.3647 -3.3610 -3.2556 -3.2223 -2.8522 -2.7950 -2.6863 -2.6860 -2.5336 -2.5276 -1.3378 -1.3218 4.4440 4.4521 6.8369 6.8611 9.5290 9.5573 12.4388 12.4639 17.0204 17.0323 20.9075 20.9088 21.9943 22.0041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3160 0.2055 ( 1040 PWs) bands (ev): -3.3568 -3.3552 -3.2709 -3.2529 -2.8199 -2.7893 -2.6863 -2.6862 -2.5283 -2.5252 -1.0946 -1.0854 3.3058 3.3071 7.0765 7.0842 10.6972 10.7153 13.1483 13.1754 16.5320 16.5473 21.0210 21.0232 21.5695 21.5761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4214-0.0000 ( 1048 PWs) bands (ev): -3.3467 -3.3467 -3.2347 -3.2347 -2.7784 -2.7784 -2.6901 -2.6901 -2.5331 -2.5331 -0.1107 -0.1107 4.1087 4.1087 8.1707 8.1707 8.8052 8.8052 10.6543 10.6543 13.0790 13.0790 21.7101 21.7101 26.7842 26.7845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4214 0.1028 ( 1037 PWs) bands (ev): -3.3474 -3.3435 -3.2604 -3.2399 -2.7884 -2.7575 -2.6901 -2.6851 -2.5322 -2.5287 0.0081 0.0191 4.2627 4.2671 6.4563 6.4686 9.1758 9.1856 11.3867 11.4036 14.7525 14.7650 21.7469 21.7470 23.2307 23.2502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4214 0.2055 ( 1039 PWs) bands (ev): -3.3447 -3.3419 -3.2818 -3.2713 -2.7705 -2.7546 -2.6860 -2.6821 -2.5259 -2.5242 0.2367 0.2436 4.6142 4.6273 5.2203 5.2384 8.0464 8.0494 14.2076 14.2207 16.9298 16.9447 20.3104 20.3256 21.8160 21.8188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.0000-0.0000 ( 1026 PWs) bands (ev): -3.8155 -3.8155 -3.3972 -3.3966 -3.0975 -3.0951 -2.7191 -2.7181 -2.6652 -2.6633 -2.4867 -2.4844 3.9344 3.9349 5.1407 5.1413 16.0917 16.0964 16.9936 16.9939 20.7868 20.8383 21.2697 21.2800 23.3006 23.3571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.0000 0.1028 ( 1035 PWs) bands (ev): -3.6852 -3.6712 -3.3981 -3.3941 -3.1281 -3.0842 -2.7330 -2.7087 -2.6639 -2.6589 -2.4844 -2.4828 2.3207 2.3238 7.3776 7.3822 16.1444 16.1688 16.9982 17.0479 18.5237 18.6015 21.0467 21.1050 22.4919 22.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.0000 0.2055 ( 1049 PWs) bands (ev): -3.4182 -3.4107 -3.3934 -3.3364 -3.1967 -3.1237 -2.7362 -2.7113 -2.6581 -2.6517 -2.4839 -2.4718 1.0795 1.0808 10.5902 10.5960 14.4209 14.4418 16.4718 16.4953 17.1780 17.1995 21.3714 21.4236 21.8077 21.8697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1053-0.0000 ( 1027 PWs) bands (ev): -3.6434 -3.6432 -3.3618 -3.3606 -3.0278 -3.0258 -2.7253 -2.7248 -2.6510 -2.6491 -2.5012 -2.5001 4.1773 4.1779 5.4291 5.4297 14.0973 14.0984 16.4482 16.4487 20.7528 20.7578 20.9858 21.0074 23.5587 23.6113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1053 0.1028 ( 1036 PWs) bands (ev): -3.5432 -3.5206 -3.3623 -3.3549 -3.0673 -2.9906 -2.7346 -2.7039 -2.6525 -2.6315 -2.4977 -2.4921 2.5878 2.5908 7.6318 7.6381 14.1797 14.1993 16.5088 16.5245 18.4620 18.5175 20.3540 20.4046 22.7956 22.8085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1053 0.2055 ( 1041 PWs) bands (ev): -3.3814 -3.3784 -3.3311 -3.2813 -3.0835 -3.0027 -2.7100 -2.6930 -2.6321 -2.6055 -2.4850 -2.4613 1.3501 1.3512 10.7985 10.8106 14.0761 14.1785 14.8914 15.0012 16.8785 16.8906 19.2201 19.2364 21.8806 21.8841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2107-0.0000 ( 1031 PWs) bands (ev): -3.3842 -3.3830 -3.2759 -3.2710 -2.8824 -2.8807 -2.7038 -2.7030 -2.5617 -2.5505 -2.3155 -2.3091 4.9029 4.9038 6.2681 6.2688 10.4050 10.4052 16.7688 16.7725 17.7662 17.7731 18.6378 18.6378 24.4005 24.4144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2107 0.1028 ( 1037 PWs) bands (ev): -3.3648 -3.3520 -3.2816 -3.2493 -2.9261 -2.8370 -2.7012 -2.6970 -2.5667 -2.5479 -2.2300 -2.2037 3.3887 3.3921 8.3123 8.3329 10.5640 10.5909 15.8649 15.8998 17.3752 17.3804 19.0504 19.0846 22.5011 22.5332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2107 0.2055 ( 1029 PWs) bands (ev): -3.3290 -3.3278 -3.2678 -3.2390 -2.9042 -2.8548 -2.6934 -2.6921 -2.5639 -2.5487 -2.0219 -2.0057 2.1705 2.1715 10.4079 10.4517 11.6030 11.6776 14.6488 14.7323 16.1950 16.2464 17.5293 17.5405 22.6061 22.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.3160-0.0000 ( 1046 PWs) bands (ev): -3.3145 -3.3132 -3.2180 -3.2130 -2.8211 -2.8141 -2.7103 -2.7054 -2.5726 -2.5649 -1.2302 -1.2282 5.8036 5.8062 7.4647 7.4682 7.6175 7.6186 13.8413 13.8425 15.6818 15.6832 18.2945 18.2957 25.2706 25.2861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.3160 0.1028 ( 1045 PWs) bands (ev): -3.3134 -3.3063 -3.2379 -3.2137 -2.8345 -2.7869 -2.7087 -2.7046 -2.5715 -2.5625 -1.1106 -1.0982 4.6794 4.6878 7.0618 7.0867 9.7529 9.7825 12.6627 12.6888 17.2252 17.2440 18.3397 18.3635 22.3053 22.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.3160 0.2055 ( 1036 PWs) bands (ev): -3.3036 -3.2991 -3.2531 -3.2397 -2.8109 -2.7853 -2.7071 -2.7030 -2.5664 -2.5596 -0.8695 -0.8620 3.5453 3.5470 7.2980 7.3065 10.9155 10.9367 13.3764 13.4052 16.7373 16.7580 18.4847 18.5107 21.8048 21.8245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4214-0.0000 ( 1048 PWs) bands (ev): -3.2962 -3.2956 -3.2267 -3.2234 -2.7898 -2.7774 -2.7013 -2.6922 -2.5705 -2.5632 0.1232 0.1251 4.3309 4.3327 8.4025 8.4032 9.0324 9.0336 10.8810 10.8838 13.3179 13.3199 19.2840 19.2843 24.9020 24.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4214 0.1028 ( 1048 PWs) bands (ev): -3.3000 -3.2911 -3.2436 -3.2309 -2.7934 -2.7692 -2.6989 -2.6876 -2.5672 -2.5602 0.2415 0.2508 4.4855 4.4909 6.6909 6.7046 9.4021 9.4167 11.6143 11.6340 14.9858 14.9991 19.3089 19.3133 23.5638 23.5863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4214 0.2055 ( 1040 PWs) bands (ev): -3.3001 -3.2912 -3.2593 -3.2552 -2.7819 -2.7690 -2.6938 -2.6844 -2.5593 -2.5550 0.4659 0.4717 4.8380 4.8524 5.4558 5.4753 8.2785 8.2878 14.4241 14.4399 17.1535 17.1804 19.2467 19.2920 20.7478 20.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0000-0.0000 ( 1034 PWs) bands (ev): -3.4450 -3.4448 -3.3295 -3.3287 -2.8989 -2.8885 -2.7283 -2.7243 -2.5560 -2.5531 -2.4801 -2.4711 4.6248 4.6258 5.8429 5.8438 12.2587 12.2602 17.6015 17.6068 19.2887 19.3235 21.4500 21.4510 21.8545 21.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1028 ( 1036 PWs) bands (ev): -3.3781 -3.3542 -3.3292 -3.3223 -2.9030 -2.8593 -2.7311 -2.7236 -2.5736 -2.5514 -2.4491 -2.4190 3.0321 3.0350 8.0510 8.0555 12.3601 12.3626 17.5969 17.6520 18.1460 18.1752 19.5970 19.6548 21.9303 21.9454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0000 0.2055 ( 1049 PWs) bands (ev): -3.3343 -3.3317 -3.2457 -3.2242 -2.8683 -2.8336 -2.7337 -2.7240 -2.5905 -2.5523 -2.3541 -2.3170 1.8050 1.8064 11.1755 11.1820 12.5402 12.5448 15.2164 15.2347 17.6241 17.6573 17.8019 17.8481 22.5382 22.5560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1053-0.0000 ( 1040 PWs) bands (ev): -3.3720 -3.3702 -3.2848 -3.2833 -2.8606 -2.8505 -2.7440 -2.7387 -2.5832 -2.5799 -2.3242 -2.3219 4.8718 4.8729 6.1278 6.1289 12.4414 12.4432 14.9023 14.9031 19.5961 19.6222 21.2440 21.2518 21.9489 21.9777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1053 0.1028 ( 1045 PWs) bands (ev): -3.3332 -3.3046 -3.2840 -3.2753 -2.8748 -2.8259 -2.7423 -2.7318 -2.5940 -2.5801 -2.2656 -2.2463 3.3003 3.3032 8.3045 8.3108 12.5328 12.5377 15.0096 15.0255 18.3151 18.3344 19.6116 19.6859 21.1977 21.2593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1053 0.2055 ( 1044 PWs) bands (ev): -3.2951 -3.2899 -3.2325 -3.2148 -2.8579 -2.8275 -2.7291 -2.7233 -2.6064 -2.5833 -2.1135 -2.0952 2.0767 2.0781 11.3787 11.3927 12.6896 12.7046 15.0143 15.1234 15.6181 15.7253 17.8764 17.8826 20.1542 20.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2107-0.0000 ( 1041 PWs) bands (ev): -3.2674 -3.2652 -3.2075 -3.2062 -2.8231 -2.8146 -2.7407 -2.7357 -2.6358 -2.6277 -1.7033 -1.7025 5.6047 5.6065 6.9583 6.9596 10.9835 10.9845 13.3429 13.3459 17.9976 18.0164 19.3010 19.3042 20.8483 20.8682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2107 0.1028 ( 1044 PWs) bands (ev): -3.2624 -3.2363 -3.2079 -3.2054 -2.8426 -2.7989 -2.7344 -2.7283 -2.6404 -2.6286 -1.5992 -1.5888 4.1020 4.1056 8.9798 9.0019 11.1292 11.1591 13.4553 13.4648 16.6863 16.7130 19.3590 19.4061 20.1069 20.1554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2107 0.2055 ( 1041 PWs) bands (ev): -3.2371 -3.2196 -3.2051 -3.2025 -2.8351 -2.8114 -2.7209 -2.7183 -2.6455 -2.6310 -1.3810 -1.3738 2.8966 2.8981 10.9516 10.9982 12.1782 12.2564 13.6901 13.7211 15.4459 15.5140 16.8700 16.9285 18.8884 18.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3160-0.0000 ( 1049 PWs) bands (ev): -3.2301 -3.2265 -3.1777 -3.1774 -2.8066 -2.7914 -2.7123 -2.7028 -2.6601 -2.6491 -0.5436 -0.5422 6.4952 6.5004 8.1278 8.1362 8.2941 8.2972 13.8602 13.8684 15.1651 15.1794 16.3792 16.3813 21.5987 21.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3160 0.1028 ( 1045 PWs) bands (ev): -3.2394 -3.2173 -3.1812 -3.1783 -2.8105 -2.7825 -2.7118 -2.7030 -2.6568 -2.6461 -0.4243 -0.4178 5.3864 5.3958 7.7159 7.7429 10.4045 10.4390 13.1896 13.2181 14.7277 14.7347 17.9292 17.9501 20.8027 20.8178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3160 0.2055 ( 1039 PWs) bands (ev): -3.2398 -3.2226 -3.1837 -3.1799 -2.7989 -2.7832 -2.7140 -2.7034 -2.6481 -2.6417 -0.1911 -0.1870 4.2638 4.2666 7.9392 7.9506 11.5408 11.5704 13.9554 13.9871 14.7879 14.8255 17.4938 17.5313 19.9438 19.9717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4214-0.0000 ( 1048 PWs) bands (ev): -3.2364 -3.2305 -3.1807 -3.1778 -2.8147 -2.8016 -2.6736 -2.6691 -2.6380 -2.6252 0.8262 0.8283 4.9939 4.9971 9.0853 9.0856 9.6965 9.6979 11.5286 11.5324 14.0232 14.0268 15.6303 15.6342 21.0003 21.0090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4214 0.1028 ( 1048 PWs) bands (ev): -3.2489 -3.2305 -3.1816 -3.1779 -2.8161 -2.7994 -2.6773 -2.6704 -2.6292 -2.6187 0.9408 0.9467 5.1471 5.1544 7.3830 7.4000 10.0630 10.0882 12.2677 12.2936 15.4711 15.5186 15.8283 15.8796 21.1545 21.1676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4214 0.2055 ( 1039 PWs) bands (ev): -3.2586 -3.2450 -3.1805 -3.1778 -2.8104 -2.8015 -2.6823 -2.6724 -2.6142 -2.6095 1.1548 1.1586 5.4967 5.5139 6.1543 6.1768 8.9665 8.9863 14.9533 14.9760 15.7555 15.7968 17.9124 17.9533 20.6690 20.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.0000-0.0000 ( 1058 PWs) bands (ev): -3.3119 -3.3092 -3.2115 -3.2088 -2.8273 -2.8241 -2.7384 -2.7378 -2.6089 -2.6081 -1.5146 -1.5123 5.8137 5.8149 6.9195 6.9206 8.7374 8.7383 15.7830 15.7865 18.5458 18.5527 18.7293 18.7319 22.9143 22.9337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.0000 0.1028 ( 1048 PWs) bands (ev): -3.3072 -3.3013 -3.1982 -3.1936 -2.8066 -2.7971 -2.7405 -2.7340 -2.6108 -2.6022 -1.4466 -1.4415 4.2248 4.2275 8.8204 8.8241 9.1185 9.1210 14.8452 14.8494 18.5675 18.6152 20.1179 20.1581 20.7163 20.7641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.0000 0.2055 ( 1043 PWs) bands (ev): -3.2996 -3.2962 -3.1794 -3.1720 -2.7685 -2.7560 -2.7426 -2.7251 -2.6058 -2.5962 -1.3029 -1.2979 3.0311 3.0329 9.0462 9.0494 11.8061 11.8118 14.2275 14.2293 16.6545 16.6798 18.7305 18.7625 23.0269 23.0387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.1053-0.0000 ( 1047 PWs) bands (ev): -3.2776 -3.2735 -3.1898 -3.1867 -2.8075 -2.8047 -2.7444 -2.7428 -2.6396 -2.6387 -1.2889 -1.2874 6.0644 6.0658 7.2013 7.2025 8.9701 8.9708 15.5388 15.5406 16.4363 16.4459 18.9454 18.9472 22.7950 22.8065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.1053 0.1028 ( 1049 PWs) bands (ev): -3.2730 -3.2637 -3.1824 -3.1791 -2.7996 -2.7847 -2.7449 -2.7330 -2.6415 -2.6339 -1.2076 -1.2033 4.4928 4.4957 9.0437 9.0527 9.3740 9.3824 15.0005 15.0066 16.1009 16.1255 20.1917 20.2576 20.8254 20.8394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.1053 0.2055 ( 1044 PWs) bands (ev): -3.2633 -3.2574 -3.1715 -3.1663 -2.7808 -2.7706 -2.7327 -2.7166 -2.6366 -2.6295 -1.0408 -1.0369 3.3005 3.3024 9.2661 9.2705 12.0286 12.0377 14.4649 14.4703 16.0612 16.1521 16.9847 17.0794 21.2264 21.2470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2107-0.0000 ( 1051 PWs) bands (ev): -3.2238 -3.2176 -3.1592 -3.1564 -2.7846 -2.7827 -2.7196 -2.7138 -2.6935 -2.6927 -0.5817 -0.5814 6.8020 6.8046 8.0231 8.0248 9.6054 9.6059 12.2581 12.2604 16.6117 16.6292 19.5195 19.5312 19.8121 19.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.2107 0.1028 ( 1045 PWs) bands (ev): -3.2234 -3.2087 -3.1587 -3.1553 -2.7859 -2.7697 -2.7279 -2.7157 -2.6844 -2.6830 -0.4788 -0.4755 5.2912 5.2951 9.6132 9.6430 10.0982 10.1281 12.4340 12.4574 15.7093 15.7211 18.2601 18.3148 20.6122 20.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.2107 0.2055 ( 1048 PWs) bands (ev): -3.2166 -3.2043 -3.1562 -3.1544 -2.7747 -2.7641 -2.7359 -2.7195 -2.6700 -2.6687 -0.2759 -0.2736 4.1108 4.1131 9.8211 9.8338 12.2704 12.3400 12.9280 13.0252 15.1228 15.1437 16.9942 17.0824 18.1912 18.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.3160-0.0000 ( 1045 PWs) bands (ev): -3.2124 -3.2045 -3.1693 -3.1656 -2.7849 -2.7830 -2.7332 -2.7300 -2.6116 -2.6083 0.6027 0.6032 7.6564 7.6643 9.1137 9.1329 9.3342 9.3431 10.9216 10.9289 15.4918 15.5156 17.4633 17.4672 18.3883 18.4147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.3160 0.1028 ( 1045 PWs) bands (ev): -3.2173 -3.2035 -3.1680 -3.1648 -2.7926 -2.7820 -2.7259 -2.7199 -2.6116 -2.6079 0.7162 0.7189 6.5633 6.5739 8.6764 8.7074 10.9896 11.0140 11.4377 11.4667 14.4815 14.5118 17.3404 17.3469 19.1449 19.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.3160 0.2055 ( 1045 PWs) bands (ev): -3.2199 -3.2084 -3.1653 -3.1641 -2.7978 -2.7854 -2.7125 -2.7065 -2.6115 -2.6073 0.9334 0.9352 5.4559 5.4603 8.8443 8.8645 11.3124 11.3292 12.4307 12.4898 14.9519 15.0325 16.7650 16.8007 18.6778 18.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.4214-0.0000 ( 1047 PWs) bands (ev): -3.2309 -3.2234 -3.1854 -3.1822 -2.8176 -2.8175 -2.7012 -2.7005 -2.5345 -2.5305 1.9883 1.9897 6.0646 6.0680 10.1614 10.1640 10.7223 10.7249 11.6951 11.7077 13.0414 13.0679 15.1495 15.1533 17.6350 17.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.4214 0.1028 ( 1047 PWs) bands (ev): -3.2363 -3.2262 -3.1842 -3.1811 -2.8247 -2.8162 -2.6962 -2.6926 -2.5343 -2.5303 2.0975 2.1007 6.2091 6.2176 8.4913 8.5119 11.0108 11.0355 12.0999 12.1586 13.4473 13.5198 16.5641 16.5971 17.9829 18.0038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6650 0.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4214 0.2055 ( 1046 PWs) bands (ev): -3.2422 -3.2339 -3.1824 -3.1800 -2.8300 -2.8193 -2.6857 -2.6822 -2.5335 -2.5299 2.2988 2.3024 6.5318 6.5509 7.2911 7.3157 10.0508 10.0842 12.2252 12.2418 15.7997 15.8677 17.9299 17.9900 18.6514 18.6636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 1054 PWs) bands (ev): -3.2905 -3.2889 -3.1886 -3.1880 -2.7942 -2.7931 -2.7102 -2.7093 -2.6206 -2.6190 -0.0372 -0.0364 5.7517 5.7518 7.5489 7.5515 8.1488 8.1501 12.5728 12.5756 16.1359 16.1365 19.6279 19.6298 24.3416 24.3641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0000 0.1028 ( 1052 PWs) bands (ev): -3.2885 -3.2852 -3.1886 -3.1870 -2.7897 -2.7854 -2.7037 -2.6929 -2.6150 -2.6048 0.0247 0.0262 5.7142 5.7152 6.0470 6.0490 9.9800 9.9825 12.2101 12.2124 17.5815 17.5826 19.6255 19.6705 21.8905 21.9798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2055 ( 1040 PWs) bands (ev): -3.2842 -3.2817 -3.1889 -3.1869 -2.7828 -2.7792 -2.6894 -2.6782 -2.5869 -2.5803 0.1435 0.1446 4.7119 4.7140 6.1651 6.1665 10.0361 10.0401 14.3064 14.3138 17.9836 18.0224 19.7608 19.8200 20.4495 20.4680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1053-0.0000 ( 1053 PWs) bands (ev): -3.2599 -3.2575 -3.1809 -3.1800 -2.8035 -2.8020 -2.6970 -2.6942 -2.6406 -2.6373 0.2013 0.2020 5.9990 5.9990 7.7943 7.7970 8.4297 8.4311 12.7948 12.7977 16.3822 16.3826 17.1612 17.1622 23.9633 24.0053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1053 0.1028 ( 1053 PWs) bands (ev): -3.2577 -3.2529 -3.1816 -3.1803 -2.8008 -2.7969 -2.6986 -2.6898 -2.6263 -2.6181 0.2721 0.2734 5.9836 5.9851 6.2807 6.2833 10.2391 10.2429 12.4497 12.4527 17.1641 17.1870 17.8604 17.8634 21.8507 21.9335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1053 0.2055 ( 1049 PWs) bands (ev): -3.2528 -3.2487 -3.1827 -3.1817 -2.7952 -2.7922 -2.6987 -2.6888 -2.5926 -2.5879 0.4074 0.4083 4.9740 4.9764 6.3956 6.3974 10.3004 10.3051 14.5180 14.5339 17.2198 17.3192 18.3128 18.4171 20.6311 20.6408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2107-0.0000 ( 1046 PWs) bands (ev): -3.2179 -3.2142 -3.1788 -3.1778 -2.8071 -2.8030 -2.7251 -2.7250 -2.5917 -2.5903 0.9259 0.9262 6.7119 6.7119 8.5165 8.5199 9.2487 9.2504 13.0796 13.0827 13.9006 13.9100 17.1186 17.1200 20.7203 20.7446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2107 0.1028 ( 1043 PWs) bands (ev): -3.2176 -3.2103 -3.1798 -3.1782 -2.8045 -2.8011 -2.7305 -2.7228 -2.5800 -2.5789 1.0146 1.0158 6.7618 6.7682 6.9745 6.9825 10.9375 10.9517 13.1028 13.1147 13.6862 13.7186 18.3530 18.3671 19.7382 19.7709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2107 0.2055 ( 1054 PWs) bands (ev): -3.2147 -3.2074 -3.1812 -3.1795 -2.8016 -2.7979 -2.7314 -2.7264 -2.5602 -2.5599 1.1830 1.1837 5.7605 5.7636 7.0578 7.0613 11.0427 11.0504 13.7141 13.7322 15.1588 15.2113 18.2976 18.4079 19.4722 19.5439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3160-0.0000 ( 1056 PWs) bands (ev): -3.2262 -3.2243 -3.2026 -3.2011 -2.8282 -2.8233 -2.7203 -2.7188 -2.4773 -2.4772 2.1222 2.1223 7.7468 7.7477 9.3973 9.4083 10.4487 10.4591 10.6202 10.6241 14.1729 14.1870 17.8761 17.9217 18.2211 18.2220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3160 0.1028 ( 1053 PWs) bands (ev): -3.2270 -3.2247 -3.2042 -3.1990 -2.8324 -2.8260 -2.7163 -2.7085 -2.4757 -2.4745 2.2246 2.2257 7.8217 7.8358 8.1737 8.1942 10.1844 10.2138 12.2118 12.2734 14.0885 14.1228 16.6434 16.6697 17.7220 17.7290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3160 0.2055 ( 1044 PWs) bands (ev): -3.2275 -3.2262 -3.2045 -3.1984 -2.8387 -2.8299 -2.7036 -2.6984 -2.4717 -2.4707 2.4167 2.4183 7.0616 7.0674 7.9906 8.0027 10.4987 10.5146 12.0487 12.0903 14.9711 14.9995 16.9116 16.9412 17.8871 17.8895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9884 0.8011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4214-0.0000 ( 1045 PWs) bands (ev): -3.2701 -3.2690 -3.2087 -3.2062 -2.8581 -2.8540 -2.6887 -2.6876 -2.3863 -2.3857 3.5449 3.5456 7.3715 7.3732 9.0060 9.0184 11.4131 11.4240 11.9072 11.9106 13.5691 13.5844 15.6678 15.6784 16.5257 16.5290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4214 0.1028 ( 1048 PWs) bands (ev): -3.2706 -3.2694 -3.2115 -3.2054 -2.8624 -2.8564 -2.6839 -2.6788 -2.3863 -2.3855 3.6499 3.6522 7.4810 7.4895 9.0934 9.0956 9.9066 9.9319 12.1647 12.2669 14.0840 14.1954 15.5848 15.6146 17.0021 17.0299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4214 0.2055 ( 1042 PWs) bands (ev): -3.2709 -3.2703 -3.2136 -3.2066 -2.8687 -2.8603 -2.6720 -2.6684 -2.3862 -2.3853 3.8418 3.8473 7.6882 7.7213 8.7781 8.8073 9.2848 9.3097 11.3474 11.4165 14.4453 14.4992 16.0492 16.0643 17.8175 17.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 1042 PWs) bands (ev): -3.2849 -3.2849 -3.1983 -3.1983 -2.8027 -2.8027 -2.6830 -2.6830 -2.6050 -2.6050 1.0727 1.0727 4.1542 4.1542 8.8036 8.8036 9.6848 9.6848 9.9368 9.9368 15.0183 15.0183 20.1651 20.1651 25.2034 25.2036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1028 ( 1052 PWs) bands (ev): -3.2837 -3.2816 -3.1996 -3.1987 -2.8010 -2.7985 -2.6806 -2.6739 -2.5932 -2.5851 1.1018 1.1026 4.3219 4.3221 7.2384 7.2411 9.1978 9.1979 11.9409 11.9469 16.3133 16.3137 20.1552 20.2025 22.7265 22.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2055 ( 1050 PWs) bands (ev): -3.2801 -3.2790 -3.2014 -3.2009 -2.7966 -2.7952 -2.6733 -2.6699 -2.5580 -2.5536 1.1566 1.1571 4.6565 4.6566 6.1754 6.1764 8.2191 8.2192 15.0839 15.0940 18.8834 18.9436 19.0924 19.0934 20.3172 20.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1053 0.0000 ( 1056 PWs) bands (ev): -3.2563 -3.2563 -3.1917 -3.1917 -2.8155 -2.8155 -2.6835 -2.6835 -2.6055 -2.6055 1.3115 1.3115 4.4043 4.4043 9.0854 9.0854 9.9139 9.9139 10.1924 10.1924 15.2644 15.2644 17.8031 17.8031 23.4932 23.4932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1053 0.1028 ( 1052 PWs) bands (ev): -3.2551 -3.2523 -3.1932 -3.1925 -2.8141 -2.8120 -2.6862 -2.6840 -2.5881 -2.5836 1.3514 1.3522 4.5658 4.5660 7.4928 7.4956 9.4659 9.4661 12.1842 12.1925 16.5409 16.5414 17.8573 17.8827 22.7107 22.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0040 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1053 0.2055 ( 1050 PWs) bands (ev): -3.2509 -3.2493 -3.1954 -3.1949 -2.8102 -2.8090 -2.6878 -2.6867 -2.5535 -2.5510 1.4259 1.4264 4.8858 4.8859 6.4168 6.4178 8.5076 8.5078 15.2851 15.3071 17.8734 17.9762 19.2709 19.2745 19.2788 19.3810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2107 0.0000 ( 1040 PWs) bands (ev): -3.2193 -3.2193 -3.1943 -3.1943 -2.8233 -2.8233 -2.7192 -2.7192 -2.5392 -2.5392 2.0391 2.0391 5.1243 5.1243 9.9047 9.9047 10.6150 10.6150 10.8900 10.8900 14.2042 14.2042 16.0013 16.0013 19.7778 19.7778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2107 0.1028 ( 1046 PWs) bands (ev): -3.2197 -3.2160 -3.1955 -3.1947 -2.8222 -2.8219 -2.7229 -2.7169 -2.5281 -2.5276 2.1032 2.1039 5.2678 5.2681 8.2545 8.2578 10.2200 10.2204 12.8775 12.9090 14.2903 14.3314 17.1355 17.1373 20.0163 20.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2107 0.2055 ( 1044 PWs) bands (ev): -3.2169 -3.2147 -3.1965 -3.1960 -2.8204 -2.8201 -2.7226 -2.7191 -2.5087 -2.5086 2.2221 2.2225 5.5459 5.5460 7.1496 7.1506 9.3376 9.3378 14.3829 14.4148 15.8788 15.9456 19.1881 19.1926 19.3680 19.5049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3160 0.0000 ( 1050 PWs) bands (ev): -3.2466 -3.2466 -3.2096 -3.2096 -2.8450 -2.8450 -2.7096 -2.7096 -2.4188 -2.4188 3.2571 3.2571 6.1964 6.1964 10.8516 10.8516 11.1893 11.1893 11.6903 11.6903 11.8583 11.8583 17.0771 17.0771 17.2121 17.2121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.3160 0.1028 ( 1050 PWs) bands (ev): -3.2472 -3.2463 -3.2115 -3.2079 -2.8478 -2.8477 -2.7067 -2.7007 -2.4163 -2.4155 3.3455 3.3458 6.3084 6.3087 9.5047 9.5051 10.9673 10.9678 11.2476 11.2501 14.0172 14.0206 16.5724 16.5764 17.6237 17.6545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3160 0.2055 ( 1046 PWs) bands (ev): -3.2472 -3.2466 -3.2112 -3.2090 -2.8520 -2.8520 -2.6960 -2.6924 -2.4112 -2.4107 3.5087 3.5089 6.5163 6.5165 8.3773 8.3779 10.5813 10.5826 11.1409 11.1429 15.6055 15.6174 16.7288 16.7308 17.8911 17.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4214 0.0000 ( 1042 PWs) bands (ev): -3.2971 -3.2971 -3.2134 -3.2134 -2.8731 -2.8731 -2.6794 -2.6794 -2.3225 -2.3225 4.7849 4.7849 7.2220 7.2220 8.2904 8.2904 11.8024 11.8024 12.5385 12.5385 13.4855 13.4855 16.2445 16.2445 16.3692 16.3692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4214 0.1028 ( 1050 PWs) bands (ev): -3.2974 -3.2966 -3.2162 -3.2126 -2.8766 -2.8756 -2.6753 -2.6712 -2.3224 -2.3219 4.8941 4.8945 7.2870 7.2870 8.3684 8.3746 11.0502 11.0921 11.8233 11.8289 14.1244 14.1837 15.5306 15.5352 16.3061 16.3188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4214 0.2055 ( 1050 PWs) bands (ev): -3.2971 -3.2966 -3.2171 -3.2150 -2.8811 -2.8804 -2.6643 -2.6619 -2.3217 -2.3214 5.0949 5.0952 7.3993 7.3995 8.5266 8.5342 9.9328 9.9535 11.8100 11.8113 13.3440 13.3594 14.9519 14.9543 16.9509 16.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1093 ev ! total energy = -191.41565761 Ry Harris-Foulkes estimate = -191.41565761 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -102.75268633 Ry hartree contribution = 70.41177455 Ry xc contribution = -55.22472527 Ry ewald contribution = -103.84999341 Ry smearing contrib. (-TS) = -0.00002715 Ry convergence has been achieved in 9 iterations Writing output data file GaAs.save init_run : 0.84s CPU 1.17s WALL ( 1 calls) electrons : 20.59s CPU 21.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.71s WALL ( 1 calls) potinit : 0.02s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 17.27s CPU 17.54s WALL ( 10 calls) sum_band : 3.03s CPU 3.09s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.04s WALL ( 10 calls) newd : 0.23s CPU 0.24s WALL ( 10 calls) mix_rho : 0.03s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 1890 calls) cegterg : 16.58s CPU 16.92s WALL ( 900 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.27s WALL ( 900 calls) addusdens : 0.06s CPU 0.06s WALL ( 10 calls) Called by *egterg: h_psi : 11.56s CPU 12.59s WALL ( 2873 calls) s_psi : 0.73s CPU 0.75s WALL ( 2873 calls) g_psi : 0.01s CPU 0.02s WALL ( 1883 calls) cdiaghg : 3.00s CPU 3.12s WALL ( 2693 calls) cegterg:over : 0.33s CPU 0.32s WALL ( 1883 calls) cegterg:upda : 0.06s CPU 0.06s WALL ( 1883 calls) cegterg:last : 0.03s CPU 0.03s WALL ( 900 calls) Called by h_psi: h_psi:vloc : 10.91s CPU 11.84s WALL ( 2873 calls) h_psi:vnl : 0.64s CPU 0.74s WALL ( 2873 calls) add_vuspsi : 0.40s CPU 0.45s WALL ( 2873 calls) General routines calbec : 0.33s CPU 0.40s WALL ( 3773 calls) fft : 0.06s CPU 0.11s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 13.02s CPU 13.85s WALL ( 267584 calls) interpolate : 0.03s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 9.48s CPU 9.63s WALL ( 267968 calls) PWSCF : 24.29s CPU 26.22s WALL This run was terminated on: 14:48:13 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=