Program PWSCF v.5.1.1 starts on 7Oct2015 at 23:55: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 12 6 2 324 122 24 Max 13 7 3 333 135 31 Sum 593 325 101 15735 6225 1197 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 4.7891 a.u. unit-cell volume = 157.5025 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 4.789077 celldm(2)= 1.000000 celldm(3)= 1.433943 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.433943 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.697378 ) PseudoPot. # 1 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 8 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 [0,0,1] 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 = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 84 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.0996254), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.1992508), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.2988762), wk = 0.0028571 k( 5) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0057143 k( 6) = ( 0.0000000 0.1000000 0.0996254), wk = 0.0114286 k( 7) = ( 0.0000000 0.1000000 0.1992508), wk = 0.0114286 k( 8) = ( 0.0000000 0.1000000 0.2988762), wk = 0.0114286 k( 9) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0057143 k( 10) = ( 0.0000000 0.2000000 0.0996254), wk = 0.0114286 k( 11) = ( 0.0000000 0.2000000 0.1992508), wk = 0.0114286 k( 12) = ( 0.0000000 0.2000000 0.2988762), wk = 0.0114286 k( 13) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0057143 k( 14) = ( 0.0000000 0.3000000 0.0996254), wk = 0.0114286 k( 15) = ( 0.0000000 0.3000000 0.1992508), wk = 0.0114286 k( 16) = ( 0.0000000 0.3000000 0.2988762), wk = 0.0114286 k( 17) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0057143 k( 18) = ( 0.0000000 0.4000000 0.0996254), wk = 0.0114286 k( 19) = ( 0.0000000 0.4000000 0.1992508), wk = 0.0114286 k( 20) = ( 0.0000000 0.4000000 0.2988762), wk = 0.0114286 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0028571 k( 22) = ( 0.0000000 -0.5000000 0.0996254), wk = 0.0057143 k( 23) = ( 0.0000000 -0.5000000 0.1992508), wk = 0.0057143 k( 24) = ( 0.0000000 -0.5000000 0.2988762), wk = 0.0057143 k( 25) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0057143 k( 26) = ( 0.1000000 0.1000000 0.0996254), wk = 0.0114286 k( 27) = ( 0.1000000 0.1000000 0.1992508), wk = 0.0114286 k( 28) = ( 0.1000000 0.1000000 0.2988762), wk = 0.0114286 k( 29) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0114286 k( 30) = ( 0.1000000 0.2000000 0.0996254), wk = 0.0228571 k( 31) = ( 0.1000000 0.2000000 0.1992508), wk = 0.0228571 k( 32) = ( 0.1000000 0.2000000 0.2988762), wk = 0.0228571 k( 33) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0114286 k( 34) = ( 0.1000000 0.3000000 0.0996254), wk = 0.0228571 k( 35) = ( 0.1000000 0.3000000 0.1992508), wk = 0.0228571 k( 36) = ( 0.1000000 0.3000000 0.2988762), wk = 0.0228571 k( 37) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0114286 k( 38) = ( 0.1000000 0.4000000 0.0996254), wk = 0.0228571 k( 39) = ( 0.1000000 0.4000000 0.1992508), wk = 0.0228571 k( 40) = ( 0.1000000 0.4000000 0.2988762), wk = 0.0228571 k( 41) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0057143 k( 42) = ( 0.1000000 -0.5000000 0.0996254), wk = 0.0114286 k( 43) = ( 0.1000000 -0.5000000 0.1992508), wk = 0.0114286 k( 44) = ( 0.1000000 -0.5000000 0.2988762), wk = 0.0114286 k( 45) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0057143 k( 46) = ( 0.2000000 0.2000000 0.0996254), wk = 0.0114286 k( 47) = ( 0.2000000 0.2000000 0.1992508), wk = 0.0114286 k( 48) = ( 0.2000000 0.2000000 0.2988762), wk = 0.0114286 k( 49) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0114286 k( 50) = ( 0.2000000 0.3000000 0.0996254), wk = 0.0228571 k( 51) = ( 0.2000000 0.3000000 0.1992508), wk = 0.0228571 k( 52) = ( 0.2000000 0.3000000 0.2988762), wk = 0.0228571 k( 53) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0114286 k( 54) = ( 0.2000000 0.4000000 0.0996254), wk = 0.0228571 k( 55) = ( 0.2000000 0.4000000 0.1992508), wk = 0.0228571 k( 56) = ( 0.2000000 0.4000000 0.2988762), wk = 0.0228571 k( 57) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0057143 k( 58) = ( 0.2000000 -0.5000000 0.0996254), wk = 0.0114286 k( 59) = ( 0.2000000 -0.5000000 0.1992508), wk = 0.0114286 k( 60) = ( 0.2000000 -0.5000000 0.2988762), wk = 0.0114286 k( 61) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0057143 k( 62) = ( 0.3000000 0.3000000 0.0996254), wk = 0.0114286 k( 63) = ( 0.3000000 0.3000000 0.1992508), wk = 0.0114286 k( 64) = ( 0.3000000 0.3000000 0.2988762), wk = 0.0114286 k( 65) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0114286 k( 66) = ( 0.3000000 0.4000000 0.0996254), wk = 0.0228571 k( 67) = ( 0.3000000 0.4000000 0.1992508), wk = 0.0228571 k( 68) = ( 0.3000000 0.4000000 0.2988762), wk = 0.0228571 k( 69) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0057143 k( 70) = ( 0.3000000 -0.5000000 0.0996254), wk = 0.0114286 k( 71) = ( 0.3000000 -0.5000000 0.1992508), wk = 0.0114286 k( 72) = ( 0.3000000 -0.5000000 0.2988762), wk = 0.0114286 k( 73) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0057143 k( 74) = ( 0.4000000 0.4000000 0.0996254), wk = 0.0114286 k( 75) = ( 0.4000000 0.4000000 0.1992508), wk = 0.0114286 k( 76) = ( 0.4000000 0.4000000 0.2988762), wk = 0.0114286 k( 77) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0057143 k( 78) = ( 0.4000000 -0.5000000 0.0996254), wk = 0.0114286 k( 79) = ( 0.4000000 -0.5000000 0.1992508), wk = 0.0114286 k( 80) = ( 0.4000000 -0.5000000 0.2988762), wk = 0.0114286 k( 81) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0014286 k( 82) = ( -0.5000000 -0.5000000 0.0996254), wk = 0.0028571 k( 83) = ( -0.5000000 -0.5000000 0.1992508), wk = 0.0028571 k( 84) = ( -0.5000000 -0.5000000 0.2988762), wk = 0.0028571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0028571 k( 5) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0057143 k( 6) = ( 0.0000000 0.1000000 0.1428571), wk = 0.0114286 k( 7) = ( 0.0000000 0.1000000 0.2857143), wk = 0.0114286 k( 8) = ( 0.0000000 0.1000000 0.4285714), wk = 0.0114286 k( 9) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0057143 k( 10) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0114286 k( 11) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0114286 k( 12) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0114286 k( 13) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0057143 k( 14) = ( 0.0000000 0.3000000 0.1428571), wk = 0.0114286 k( 15) = ( 0.0000000 0.3000000 0.2857143), wk = 0.0114286 k( 16) = ( 0.0000000 0.3000000 0.4285714), wk = 0.0114286 k( 17) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0057143 k( 18) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0114286 k( 19) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0114286 k( 20) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0114286 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0028571 k( 22) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0057143 k( 23) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0057143 k( 24) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0057143 k( 25) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0057143 k( 26) = ( 0.1000000 0.1000000 0.1428571), wk = 0.0114286 k( 27) = ( 0.1000000 0.1000000 0.2857143), wk = 0.0114286 k( 28) = ( 0.1000000 0.1000000 0.4285714), wk = 0.0114286 k( 29) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0114286 k( 30) = ( 0.1000000 0.2000000 0.1428571), wk = 0.0228571 k( 31) = ( 0.1000000 0.2000000 0.2857143), wk = 0.0228571 k( 32) = ( 0.1000000 0.2000000 0.4285714), wk = 0.0228571 k( 33) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0114286 k( 34) = ( 0.1000000 0.3000000 0.1428571), wk = 0.0228571 k( 35) = ( 0.1000000 0.3000000 0.2857143), wk = 0.0228571 k( 36) = ( 0.1000000 0.3000000 0.4285714), wk = 0.0228571 k( 37) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0114286 k( 38) = ( 0.1000000 0.4000000 0.1428571), wk = 0.0228571 k( 39) = ( 0.1000000 0.4000000 0.2857143), wk = 0.0228571 k( 40) = ( 0.1000000 0.4000000 0.4285714), wk = 0.0228571 k( 41) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0057143 k( 42) = ( 0.1000000 -0.5000000 0.1428571), wk = 0.0114286 k( 43) = ( 0.1000000 -0.5000000 0.2857143), wk = 0.0114286 k( 44) = ( 0.1000000 -0.5000000 0.4285714), wk = 0.0114286 k( 45) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0057143 k( 46) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0114286 k( 47) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0114286 k( 48) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0114286 k( 49) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0114286 k( 50) = ( 0.2000000 0.3000000 0.1428571), wk = 0.0228571 k( 51) = ( 0.2000000 0.3000000 0.2857143), wk = 0.0228571 k( 52) = ( 0.2000000 0.3000000 0.4285714), wk = 0.0228571 k( 53) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0114286 k( 54) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0228571 k( 55) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0228571 k( 56) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0228571 k( 57) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0057143 k( 58) = ( 0.2000000 -0.5000000 0.1428571), wk = 0.0114286 k( 59) = ( 0.2000000 -0.5000000 0.2857143), wk = 0.0114286 k( 60) = ( 0.2000000 -0.5000000 0.4285714), wk = 0.0114286 k( 61) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0057143 k( 62) = ( 0.3000000 0.3000000 0.1428571), wk = 0.0114286 k( 63) = ( 0.3000000 0.3000000 0.2857143), wk = 0.0114286 k( 64) = ( 0.3000000 0.3000000 0.4285714), wk = 0.0114286 k( 65) = ( 0.3000000 0.4000000 0.0000000), wk = 0.0114286 k( 66) = ( 0.3000000 0.4000000 0.1428571), wk = 0.0228571 k( 67) = ( 0.3000000 0.4000000 0.2857143), wk = 0.0228571 k( 68) = ( 0.3000000 0.4000000 0.4285714), wk = 0.0228571 k( 69) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0057143 k( 70) = ( 0.3000000 -0.5000000 0.1428571), wk = 0.0114286 k( 71) = ( 0.3000000 -0.5000000 0.2857143), wk = 0.0114286 k( 72) = ( 0.3000000 -0.5000000 0.4285714), wk = 0.0114286 k( 73) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0057143 k( 74) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0114286 k( 75) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0114286 k( 76) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0114286 k( 77) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0057143 k( 78) = ( 0.4000000 -0.5000000 0.1428571), wk = 0.0114286 k( 79) = ( 0.4000000 -0.5000000 0.2857143), wk = 0.0114286 k( 80) = ( 0.4000000 -0.5000000 0.4285714), wk = 0.0114286 k( 81) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0014286 k( 82) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0028571 k( 83) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0028571 k( 84) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0028571 Dense grid: 15735 G-vectors FFT dimensions: ( 27, 27, 40) Smooth grid: 6225 G-vectors FFT dimensions: ( 24, 24, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 40, 24) NL pseudopotentials 0.02 Mb ( 20, 56) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 328) G-vector shells 0.00 Mb ( 170) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 40, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.09 Mb ( 729, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 15.99963, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 39.0 secs per-process dynamical memory: 17.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 46.0 secs total energy = -51.52862166 Ry Harris-Foulkes estimate = -51.67839832 Ry estimated scf accuracy < 0.44383219 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 1.1 total cpu time spent up to now is 48.9 secs total energy = -51.51728288 Ry Harris-Foulkes estimate = -51.55741484 Ry estimated scf accuracy < 0.11765477 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.35E-04, avg # of iterations = 2.2 total cpu time spent up to now is 51.8 secs total energy = -51.51909952 Ry Harris-Foulkes estimate = -51.52499320 Ry estimated scf accuracy < 0.02139576 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 1.9 total cpu time spent up to now is 54.4 secs total energy = -51.52020231 Ry Harris-Foulkes estimate = -51.52027080 Ry estimated scf accuracy < 0.00177901 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 2.7 total cpu time spent up to now is 57.4 secs total energy = -51.52035540 Ry Harris-Foulkes estimate = -51.52032885 Ry estimated scf accuracy < 0.00017197 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 2.4 total cpu time spent up to now is 60.5 secs total energy = -51.52036345 Ry Harris-Foulkes estimate = -51.52039522 Ry estimated scf accuracy < 0.00005512 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-07, avg # of iterations = 2.1 total cpu time spent up to now is 63.6 secs total energy = -51.52037943 Ry Harris-Foulkes estimate = -51.52038152 Ry estimated scf accuracy < 0.00000511 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 66.5 secs total energy = -51.52038036 Ry Harris-Foulkes estimate = -51.52038021 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 3.0 total cpu time spent up to now is 70.1 secs total energy = -51.52038056 Ry Harris-Foulkes estimate = -51.52038046 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 1.0 total cpu time spent up to now is 72.4 secs total energy = -51.52038059 Ry Harris-Foulkes estimate = -51.52038056 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 75.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 783 PWs) bands (ev): -9.9894 -9.9894 -0.3276 -0.3276 0.5338 0.5338 5.5674 5.5674 5.5728 5.5728 12.2459 12.2459 13.2105 13.2105 13.2175 13.2175 15.3997 15.3997 16.3548 16.3548 17.8926 17.8926 17.9010 17.9010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0996 ( 763 PWs) bands (ev): -9.8919 -9.8919 -1.8214 -1.8214 2.2717 2.2717 5.6703 5.6703 5.6758 5.6758 11.7421 11.7421 12.6384 12.6384 12.6433 12.6433 15.4446 15.4446 16.4525 16.4525 18.6124 18.6124 18.6185 18.6185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1993 ( 758 PWs) bands (ev): -9.6464 -9.6464 -3.2808 -3.2808 4.4801 4.4801 5.9304 5.9304 5.9367 5.9367 10.4655 10.4655 11.6110 11.6110 11.6140 11.6140 15.6011 15.6011 16.4576 16.4576 20.0393 20.0393 20.0427 20.0427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2989 ( 762 PWs) bands (ev): -9.4128 -9.4128 -4.1394 -4.1394 6.1808 6.1808 6.1880 6.1880 6.6656 6.6656 8.7320 8.7320 10.8895 10.8895 10.8924 10.8924 15.8511 15.8511 16.2390 16.2390 21.2113 21.2113 21.2131 21.2131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1000-0.0000 ( 762 PWs) bands (ev): -9.8301 -9.8301 -0.2271 -0.2262 0.6264 0.6269 4.7963 4.7974 5.6851 5.6852 11.6437 11.6438 12.2835 12.2854 13.1396 13.1396 15.8471 15.8486 17.0921 17.0936 18.0523 18.0523 18.2946 18.2956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1000 0.0996 ( 761 PWs) bands (ev): -9.7333 -9.7332 -1.6836 -1.6834 2.2559 2.2562 4.9665 4.9678 5.7839 5.7839 10.8846 10.8849 12.2488 12.2500 12.6263 12.6263 15.8987 15.8994 17.1201 17.1210 18.6905 18.6905 18.7998 18.8007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1000 0.1993 ( 758 PWs) bands (ev): -9.4896 -9.4896 -3.1238 -3.1237 4.0397 4.0406 5.5969 5.5988 6.0330 6.0331 9.7120 9.7120 11.4562 11.4573 11.6760 11.6760 16.1060 16.1062 17.0954 17.0961 19.9117 19.9131 19.9848 19.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1000 0.2989 ( 768 PWs) bands (ev): -9.2582 -9.2582 -3.9738 -3.9737 4.9080 4.9088 6.2705 6.2705 6.9233 6.9249 8.6587 8.6596 10.4090 10.4106 10.9992 10.9992 16.3724 16.3729 16.9105 16.9111 20.9096 20.9117 21.0519 21.0520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000-0.0000 ( 770 PWs) bands (ev): -9.3651 -9.3650 -0.1138 -0.1116 0.8488 0.8503 3.4442 3.4458 6.0079 6.0079 10.2148 10.2164 10.4306 10.4338 12.9120 12.9120 16.3919 16.3937 18.5001 18.5002 18.9770 18.9806 19.1762 19.1777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.0996 ( 763 PWs) bands (ev): -9.2704 -9.2704 -1.3201 -1.3193 1.7571 1.7572 4.0700 4.0717 6.0941 6.0941 9.0335 9.0340 11.2291 11.2302 12.5547 12.5547 16.4503 16.4518 18.7545 18.7565 18.9244 18.9245 19.4478 19.4480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.1993 ( 770 PWs) bands (ev): -9.0330 -9.0330 -2.6705 -2.6701 2.4487 2.4488 5.5494 5.5509 6.3077 6.3077 7.9674 7.9679 11.1602 11.1610 11.8348 11.8348 16.7202 16.7209 18.5900 18.5923 19.8141 19.8159 19.8398 19.8399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.2989 ( 773 PWs) bands (ev): -8.8089 -8.8088 -3.4860 -3.4856 2.8646 2.8648 6.2182 6.2187 6.5057 6.5057 8.3025 8.3035 10.1558 10.1571 11.2976 11.2976 17.0635 17.0638 18.4391 18.4420 20.2365 20.2397 20.6136 20.6136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000-0.0000 ( 774 PWs) bands (ev): -8.6471 -8.6470 -0.8496 -0.8480 1.3169 1.3182 3.1077 3.1090 6.4640 6.4640 8.4215 8.4221 8.5840 8.5861 12.5514 12.5514 16.9825 16.9842 19.1715 19.1715 20.1762 20.1784 20.3850 20.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.0996 ( 773 PWs) bands (ev): -8.5570 -8.5569 -1.1551 -1.1535 0.7404 0.7418 4.2543 4.2555 6.5279 6.5279 7.0661 7.0668 9.8698 9.8707 12.3829 12.3829 17.0024 17.0039 19.3218 19.3218 19.8982 19.8995 20.3593 20.3632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.1993 ( 777 PWs) bands (ev): -8.3326 -8.3325 -2.0321 -2.0311 0.6336 0.6347 5.0781 5.0785 6.6823 6.6823 6.8583 6.8584 10.5841 10.5849 12.0058 12.0058 17.1155 17.1166 19.5886 19.5900 19.6916 19.6916 20.1523 20.1552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.2989 ( 768 PWs) bands (ev): -8.1232 -8.1231 -2.7229 -2.7221 0.8518 0.8528 4.4522 4.4524 6.8190 6.8190 8.4211 8.4220 10.2531 10.2541 11.7012 11.7012 17.3574 17.3579 19.5828 19.5842 19.8330 19.8349 20.0395 20.0395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 778 PWs) bands (ev): -7.8399 -7.8399 -2.1624 -2.1617 2.0482 2.0487 3.8343 3.8354 6.7073 6.7086 6.9009 6.9009 7.0119 7.0119 12.1719 12.1719 17.5612 17.5624 19.8823 19.8823 20.6881 20.6893 21.1937 21.1950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.0996 ( 778 PWs) bands (ev): -7.7581 -7.7580 -2.0792 -2.0784 1.0261 1.0270 4.5869 4.5877 5.7109 5.7116 6.9376 6.9376 8.5233 8.5239 12.1539 12.1539 17.5377 17.5388 19.7972 19.7972 20.5800 20.5821 20.7866 20.7907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.1993 ( 777 PWs) bands (ev): -7.5568 -7.5567 -1.9312 -1.9299 -0.1037 -0.1021 3.5287 3.5289 7.0227 7.0228 7.2126 7.2129 9.8422 9.8428 12.1070 12.1070 17.3984 17.3993 19.6424 19.6424 19.9495 19.9515 20.5397 20.5431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.2989 ( 777 PWs) bands (ev): -7.3733 -7.3731 -1.9720 -1.9702 -0.5063 -0.5042 2.6467 2.6472 7.0943 7.0943 8.6717 8.6723 10.3653 10.3660 12.0621 12.0622 17.1854 17.1860 19.5551 19.5551 19.6055 19.6076 20.3639 20.3668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.0000 ( 774 PWs) bands (ev): -7.4156 -7.4156 -2.8131 -2.8131 2.4792 2.4792 4.7208 4.7208 5.5554 5.5554 6.2663 6.2663 7.0914 7.0914 11.9985 11.9985 17.8327 17.8327 20.2271 20.2271 20.6968 20.6968 21.6085 21.6085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.0996 ( 776 PWs) bands (ev): -7.3406 -7.3406 -2.6884 -2.6884 1.5285 1.5285 4.0972 4.0972 5.8547 5.8547 7.1136 7.1136 7.7906 7.7906 12.0387 12.0387 17.7863 17.7863 20.0436 20.0436 20.6773 20.6773 21.0258 21.0258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.1993 ( 784 PWs) bands (ev): -7.1582 -7.1582 -2.3565 -2.3565 0.2928 0.2928 2.6101 2.6101 7.1640 7.1640 7.5666 7.5666 9.4048 9.4048 12.1319 12.1319 17.5167 17.5167 19.6569 19.6569 20.1113 20.1113 20.6043 20.6043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.2989 ( 784 PWs) bands (ev): -6.9948 -6.9948 -2.0037 -2.0037 -0.4446 -0.4446 1.6582 1.6582 7.2055 7.2055 8.7865 8.7865 10.4094 10.4094 12.2097 12.2097 17.0301 17.0301 19.3683 19.3683 19.6901 19.6901 20.5067 20.5067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1000-0.0000 ( 765 PWs) bands (ev): -9.6712 -9.6712 -0.1215 -0.1203 0.7105 0.7112 4.9039 4.9056 4.9321 4.9352 11.2128 11.2134 12.0620 12.0635 12.4184 12.4184 16.6009 16.6018 17.5151 17.5168 17.6118 17.6124 19.1352 19.1364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1000 0.0996 ( 767 PWs) bands (ev): -9.5751 -9.5750 -1.5465 -1.5461 2.2541 2.2546 4.9187 4.9236 5.2295 5.2345 10.5604 10.5613 11.5537 11.5556 12.4776 12.4794 16.6023 16.6039 17.5231 17.5242 18.3496 18.3501 19.3944 19.3958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1000 0.1993 ( 771 PWs) bands (ev): -9.3333 -9.3333 -2.9677 -2.9674 3.8757 3.8775 5.1128 5.1180 6.0088 6.0136 9.4652 9.4663 10.6541 10.6566 11.9144 11.9160 16.7555 16.7571 17.5669 17.5673 19.7149 19.7159 20.0637 20.0658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1000 0.2989 ( 776 PWs) bands (ev): -9.1042 -9.1041 -3.8088 -3.8085 4.7864 4.7889 5.2897 5.2937 7.1481 7.1529 8.5414 8.5429 10.1920 10.1947 10.8754 10.8777 17.0205 17.0234 17.4284 17.4298 20.6418 20.6431 20.8824 20.8857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000-0.0000 ( 768 PWs) bands (ev): -9.2075 -9.2075 0.0156 0.0180 0.9006 0.9020 3.5763 3.5781 5.2623 5.2636 10.0547 10.0554 10.3839 10.3857 12.0905 12.0908 17.2373 17.2424 17.7139 17.7178 19.2497 19.2535 20.1992 20.2011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.0996 ( 768 PWs) bands (ev): -9.1136 -9.1136 -1.1842 -1.1834 1.8251 1.8257 4.0660 4.0685 5.4474 5.4498 9.0474 9.0482 10.8217 10.8228 11.9518 11.9528 17.3329 17.3368 18.1280 18.1304 19.2569 19.2597 20.1969 20.1994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.1993 ( 776 PWs) bands (ev): -8.8783 -8.8782 -2.5170 -2.5165 2.5446 2.5452 4.9455 4.9490 6.1422 6.1469 8.0543 8.0555 10.3914 10.3930 11.7252 11.7266 17.5329 17.5356 18.8059 18.8083 19.5350 19.5353 20.2382 20.2413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.2989 ( 775 PWs) bands (ev): -8.6565 -8.6564 -3.3230 -3.3226 2.9691 2.9694 5.3332 5.3358 6.5114 6.5158 8.1789 8.1806 9.9989 10.0012 11.0243 11.0260 17.8089 17.8113 18.8465 18.8496 20.0261 20.0285 20.4648 20.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000-0.0000 ( 772 PWs) bands (ev): -8.4919 -8.4918 -0.7046 -0.7030 1.3507 1.3522 3.2311 3.2327 5.7500 5.7516 8.4398 8.4403 8.5604 8.5623 11.7592 11.7596 17.7228 17.7300 18.2539 18.2590 20.7388 20.7440 21.2355 21.2382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.0996 ( 771 PWs) bands (ev): -8.4027 -8.4026 -1.0140 -1.0124 0.8455 0.8470 4.2141 4.2160 5.8729 5.8758 7.1735 7.1746 9.7233 9.7241 11.6101 11.6107 17.7735 17.7789 18.4555 18.4588 20.6269 20.6315 20.9906 20.9937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.1993 ( 768 PWs) bands (ev): -8.1806 -8.1805 -1.8833 -1.8822 0.7647 0.7658 5.0110 5.0142 5.8339 5.8385 7.1167 7.1174 10.2575 10.2586 11.3929 11.3941 17.9067 17.9100 18.9855 18.9869 20.2362 20.2399 20.5856 20.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.2989 ( 779 PWs) bands (ev): -7.9739 -7.9738 -2.5646 -2.5637 0.9820 0.9830 4.5398 4.5408 5.9340 5.9360 8.2790 8.2802 10.1386 10.1403 11.1991 11.2008 18.0488 18.0503 19.5095 19.5139 19.8942 19.8995 20.2660 20.2711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000-0.0000 ( 785 PWs) bands (ev): -7.6882 -7.6881 -2.0112 -2.0106 2.0733 2.0747 3.9322 3.9338 6.1995 6.2018 6.7642 6.7654 7.0902 7.0911 11.3915 11.3922 18.2854 18.2938 18.8834 18.8891 21.0444 21.0479 22.1176 22.1203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.0996 ( 778 PWs) bands (ev): -7.6073 -7.6072 -1.9296 -1.9288 1.1235 1.1246 4.6099 4.6116 5.6339 5.6367 6.4408 6.4413 8.4697 8.4702 11.3847 11.3856 18.1783 18.1843 18.8926 18.8959 20.9223 20.9256 21.6852 21.6877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.1993 ( 773 PWs) bands (ev): -7.4087 -7.4086 -1.7851 -1.7837 0.0332 0.0347 3.6487 3.6491 6.0977 6.0988 7.3705 7.3710 9.6591 9.6598 11.3770 11.3783 17.9658 17.9684 19.0098 19.0104 20.6855 20.6894 20.7942 20.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.2989 ( 776 PWs) bands (ev): -7.2280 -7.2278 -1.8241 -1.8223 -0.3606 -0.3584 2.7909 2.7914 6.2786 6.2796 8.4938 8.4945 10.1584 10.1597 11.4117 11.4136 17.7899 17.7907 19.2561 19.2571 20.0035 20.0053 20.6635 20.6673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.5000 0.0000 ( 784 PWs) bands (ev): -7.2662 -7.2662 -2.6586 -2.6585 2.4942 2.4958 4.7886 4.7903 5.5867 5.5872 6.3695 6.3697 6.4734 6.4741 11.2165 11.2173 18.5728 18.5815 19.2105 19.2159 20.9523 20.9549 22.4740 22.4765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.5000 0.0996 ( 784 PWs) bands (ev): -7.1923 -7.1922 -2.5351 -2.5350 1.6113 1.6122 4.2074 4.2076 5.6978 5.6988 6.6245 6.6249 7.7718 7.7721 11.2804 11.2814 18.3917 18.3977 19.1079 19.1107 20.8140 20.8163 22.0047 22.0071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.5000 0.1993 ( 776 PWs) bands (ev): -7.0127 -7.0127 -2.2071 -2.2070 0.4202 0.4207 2.7529 2.7531 6.3239 6.3249 7.6185 7.6186 9.2334 9.2342 11.4253 11.4266 17.9184 17.9203 19.0992 19.0996 20.6478 20.6495 20.9990 21.0003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.5000 0.2989 ( 776 PWs) bands (ev): -6.8521 -6.8521 -1.8600 -1.8599 -0.2988 -0.2984 1.8178 1.8180 6.4422 6.4432 8.6030 8.6033 10.1021 10.1035 11.5313 11.5333 17.6113 17.6113 19.1647 19.1648 20.1304 20.1316 20.7357 20.7370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000-0.0000 ( 773 PWs) bands (ev): -8.7480 -8.7479 0.3065 0.3095 0.9199 0.9211 3.8519 3.8577 4.0378 4.0402 9.4575 9.4588 10.1883 10.1892 10.4205 10.4206 16.8251 16.8251 19.1638 19.1662 19.9504 19.9553 21.3916 21.3943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.0996 ( 776 PWs) bands (ev): -8.6565 -8.6564 -0.8200 -0.8189 1.7652 1.7668 3.5837 3.5878 4.9406 4.9438 8.7750 8.7764 9.7808 9.7823 10.8996 10.9010 17.4255 17.4265 19.1452 19.1476 19.9707 19.9746 21.1901 21.1935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.1993 ( 775 PWs) bands (ev): -8.4281 -8.4280 -2.0744 -2.0737 2.4996 2.5019 3.6261 3.6299 6.1570 6.1606 7.8691 7.8709 9.2377 9.2399 11.1749 11.1762 18.6316 18.6360 19.1325 19.1334 19.8387 19.8411 20.7631 20.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.2989 ( 779 PWs) bands (ev): -8.2141 -8.2140 -2.8444 -2.8438 2.9780 2.9795 3.7506 3.7528 6.5187 6.5222 7.3406 7.3424 9.7235 9.7249 10.7505 10.7519 19.1249 19.1269 19.4138 19.4194 19.7279 19.7293 20.3172 20.3224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000-0.0000 ( 783 PWs) bands (ev): -8.0396 -8.0395 -0.2818 -0.2799 1.2501 1.2521 3.5158 3.5195 4.5213 4.5226 8.4047 8.4080 8.4467 8.4490 10.0765 10.0771 16.7481 16.7492 19.7534 19.7554 21.1131 21.1189 22.3276 22.3308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.0996 ( 774 PWs) bands (ev): -7.9531 -7.9530 -0.6118 -0.6100 1.0466 1.0484 3.5696 3.5727 5.2189 5.2218 7.3739 7.3750 9.2314 9.2322 9.9981 9.9992 17.1898 17.1910 19.8132 19.8153 20.9728 20.9781 21.9937 21.9966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.1993 ( 778 PWs) bands (ev): -7.7388 -7.7387 -1.4543 -1.4530 1.1042 1.1055 3.7521 3.7544 5.6089 5.6117 7.1313 7.1322 9.2761 9.2776 10.2750 10.2765 18.1304 18.1318 19.7868 19.7893 20.6736 20.6785 21.1628 21.1659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.2989 ( 781 PWs) bands (ev): -7.5406 -7.5405 -2.1010 -2.1000 1.3326 1.3335 3.8927 3.8940 5.1349 5.1374 7.3800 7.3809 9.6879 9.6892 10.3680 10.3701 18.7453 18.7463 19.4336 19.4379 20.4533 20.4587 20.8884 20.8947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000-0.0000 ( 780 PWs) bands (ev): -7.2462 -7.2461 -1.5709 -1.5702 1.9630 1.9659 4.0605 4.0652 5.1001 5.1013 6.7914 6.7931 7.2587 7.2598 9.7794 9.7803 17.1369 17.1388 20.0275 20.0293 20.8751 20.8789 22.7574 22.7582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.0996 ( 779 PWs) bands (ev): -7.1686 -7.1684 -1.4941 -1.4932 1.3134 1.3153 4.1391 4.1423 5.1638 5.1675 6.3348 6.3360 8.2244 8.2249 9.7967 9.7980 17.1906 17.1920 20.1340 20.1361 20.5968 20.6005 22.6546 22.6561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.1993 ( 777 PWs) bands (ev): -6.9786 -6.9785 -1.3607 -1.3592 0.3994 0.4013 3.8920 3.8944 4.5477 4.5515 7.2380 7.2386 9.0442 9.0455 9.8924 9.8948 17.5392 17.5400 20.1683 20.1707 20.5035 20.5073 21.6443 21.6453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.2989 ( 775 PWs) bands (ev): -6.8069 -6.8067 -1.3946 -1.3926 0.0480 0.0502 3.1873 3.1880 4.6062 4.6087 7.7785 7.7791 9.4131 9.4151 10.1258 10.1290 18.2771 18.2787 19.5099 19.5125 20.8683 20.8743 21.1153 21.1216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5000 0.0000 ( 786 PWs) bands (ev): -6.8316 -6.8315 -2.2082 -2.2080 2.3642 2.3678 4.5703 4.5768 5.6230 5.6241 5.7444 5.7466 6.6246 6.6250 9.6227 9.6239 17.4354 17.4376 20.2037 20.2060 20.4127 20.4152 22.7795 22.7798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5000 0.0996 ( 784 PWs) bands (ev): -6.7610 -6.7609 -2.0888 -2.0886 1.7532 1.7555 4.5067 4.5071 4.5956 4.5994 6.4092 6.4102 7.5964 7.5969 9.7650 9.7664 17.2397 17.2410 20.1688 20.1707 20.3536 20.3566 22.8723 22.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5000 0.1993 ( 782 PWs) bands (ev): -6.5904 -6.5903 -1.7740 -1.7739 0.7536 0.7550 3.1701 3.1704 4.7006 4.7031 7.4261 7.4269 8.5587 8.5601 10.0304 10.0325 17.2712 17.2714 20.2035 20.2047 20.4168 20.4193 21.9197 21.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5000 0.2989 ( 774 PWs) bands (ev): -6.4388 -6.4386 -1.4459 -1.4457 0.1086 0.1097 2.2929 2.2933 4.7988 4.8009 8.0012 8.0022 9.1344 9.1369 10.0996 10.1027 18.1058 18.1077 19.6118 19.6133 20.9845 20.9856 21.1170 21.1228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000-0.0000 ( 771 PWs) bands (ev): -7.3439 -7.3437 0.3124 0.3156 0.4522 0.4526 3.6019 3.6079 4.4797 4.4811 7.8775 7.8777 8.0049 8.0063 8.7768 8.7772 16.0185 16.0188 19.9287 19.9306 20.9262 20.9312 23.1100 23.1103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.0996 ( 780 PWs) bands (ev): -7.2630 -7.2628 -0.1380 -0.1358 0.7717 0.7741 2.9298 2.9341 5.3328 5.3347 7.2184 7.2193 8.5435 8.5455 8.6019 8.6048 16.5395 16.5402 20.1431 20.1461 20.7031 20.7089 22.7877 22.7884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.1993 ( 784 PWs) bands (ev): -7.0641 -7.0639 -0.8447 -0.8430 1.1544 1.1567 2.5484 2.5524 5.6804 5.6821 6.5526 6.5535 8.6644 8.6656 9.1176 9.1196 17.4977 17.4988 20.3980 20.4000 21.0506 21.0553 21.6503 21.6506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.2989 ( 781 PWs) bands (ev): -6.8825 -6.8823 -1.3886 -1.3871 1.4650 1.4663 2.5187 2.5215 5.4243 5.4257 6.0057 6.0066 9.0721 9.0736 9.5744 9.5771 18.4034 18.4051 19.7431 19.7470 21.2097 21.2133 21.6646 21.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000-0.0000 ( 780 PWs) bands (ev): -6.5685 -6.5683 -0.8940 -0.8932 1.1152 1.1177 3.9059 3.9113 5.0889 5.0892 6.5370 6.5388 7.3103 7.3119 8.5355 8.5361 15.9059 15.9065 19.2267 19.2281 19.8625 19.8656 22.6781 22.6787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.0996 ( 781 PWs) bands (ev): -6.4970 -6.4968 -0.8270 -0.8260 1.0085 1.0112 3.3250 3.3294 5.2580 5.2597 6.4742 6.4753 7.5148 7.5159 8.6049 8.6060 16.1841 16.1847 19.3444 19.3461 20.1653 20.1691 23.3487 23.3528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.1993 ( 786 PWs) bands (ev): -6.3236 -6.3234 -0.7162 -0.7145 0.7077 0.7104 2.8689 2.8726 4.6330 4.6345 6.5963 6.5968 7.9027 7.9033 8.7999 8.8015 16.9473 16.9486 19.9559 19.9575 21.1849 21.1896 22.1933 22.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.2989 ( 781 PWs) bands (ev): -6.1688 -6.1686 -0.7431 -0.7408 0.5556 0.5580 2.7766 2.7792 4.0590 4.0608 6.4755 6.4763 8.2262 8.2278 8.9363 8.9390 18.2669 18.2696 20.1718 20.1741 21.3079 21.3091 21.9917 21.9997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.5000 0.0000 ( 790 PWs) bands (ev): -6.1661 -6.1659 -1.5158 -1.5156 1.5022 1.5052 4.1154 4.1207 5.3842 5.3859 6.0698 6.0717 6.7925 6.7936 8.4493 8.4502 16.0111 16.0115 18.9583 18.9595 19.2704 19.2724 22.3475 22.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.5000 0.0996 ( 788 PWs) bands (ev): -6.1019 -6.1018 -1.4049 -1.4048 1.3812 1.3843 3.6923 3.6970 4.8328 4.8339 6.4944 6.4958 6.8878 6.8881 8.7192 8.7202 16.0506 16.0508 18.9974 18.9983 19.9636 19.9665 23.1350 23.1355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.5000 0.1993 ( 778 PWs) bands (ev): -5.9480 -5.9478 -1.1170 -1.1168 0.9908 0.9937 3.2866 3.2908 3.8133 3.8139 6.9216 6.9229 7.2147 7.2152 8.8694 8.8706 16.7272 16.7284 19.6731 19.6737 21.2302 21.2346 22.5301 22.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.5000 0.2989 ( 776 PWs) bands (ev): -5.8129 -5.8127 -0.8264 -0.8261 0.6026 0.6051 3.0693 3.0699 3.2062 3.2100 7.0096 7.0111 7.6525 7.6540 8.6146 8.6167 18.2880 18.2909 20.4671 20.4691 21.1348 21.1352 22.0906 22.0992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000-0.0000 ( 771 PWs) bands (ev): -5.8178 -5.8176 -0.1515 -0.1514 -0.1271 -0.1258 4.0514 4.0547 4.9923 4.9937 6.2132 6.2154 7.0898 7.0906 8.3293 8.3296 15.2077 15.2082 18.0444 18.0452 18.4890 18.4909 21.7548 21.7549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.0996 ( 786 PWs) bands (ev): -5.7562 -5.7560 -0.1535 -0.1504 0.0030 0.0063 3.5319 3.5353 5.0218 5.0231 6.2441 6.2456 6.8928 6.8946 8.2831 8.2838 15.6151 15.6159 18.4450 18.4461 19.0204 19.0228 22.5274 22.5284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.1993 ( 785 PWs) bands (ev): -5.6088 -5.6086 -0.1096 -0.1068 0.2558 0.2586 2.7572 2.7611 4.9113 4.9121 5.7954 5.7960 6.7928 6.7939 8.1577 8.1587 16.7405 16.7421 19.7561 19.7574 20.4499 20.4533 22.9132 22.9165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.2989 ( 781 PWs) bands (ev): -5.4801 -5.4798 -0.1052 -0.1027 0.4835 0.4850 2.3375 2.3418 4.7180 4.7186 5.2422 5.2431 7.0646 7.0654 7.8065 7.8084 18.5249 18.5281 20.8418 20.8420 21.5518 21.5531 22.0114 22.0175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5000 0.0000 ( 772 PWs) bands (ev): -5.4316 -5.4315 -0.7435 -0.7433 0.2529 0.2541 4.1656 4.1680 4.5613 4.5623 6.5539 6.5551 6.7673 6.7681 8.3599 8.3601 15.0210 15.0214 17.6980 17.6985 17.7930 17.7942 21.3993 21.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5000 0.0996 ( 784 PWs) bands (ev): -5.3775 -5.3773 -0.6476 -0.6475 0.3070 0.3083 3.7951 3.7976 4.6018 4.6029 6.3695 6.3703 6.4909 6.4921 8.2989 8.2991 15.4308 15.4315 18.1547 18.1551 18.5229 18.5245 22.1234 22.1236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5000 0.1993 ( 774 PWs) bands (ev): -5.2492 -5.2490 -0.4054 -0.4052 0.4241 0.4260 3.1316 3.1346 4.4866 4.4878 5.9744 5.9750 6.1905 6.1919 7.8599 7.8603 16.7634 16.7648 19.5195 19.5197 20.2158 20.2187 23.2891 23.2908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5000 0.2989 ( 780 PWs) bands (ev): -5.1387 -5.1385 -0.1736 -0.1734 0.5038 0.5063 2.7151 2.7187 4.1088 4.1097 5.8674 5.8690 6.2747 6.2748 7.1668 7.1677 18.7581 18.7610 21.2602 21.2603 21.3819 21.3821 21.9815 21.9862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.0000 ( 776 PWs) bands (ev): -5.0560 -5.0560 -0.3435 -0.3435 -0.3400 -0.3400 4.0354 4.0354 4.2384 4.2384 6.7717 6.7717 6.7736 6.7736 8.4768 8.4768 14.6669 14.6669 17.2040 17.2040 17.2059 17.2059 21.0452 21.0452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.0996 ( 792 PWs) bands (ev): -5.0091 -5.0091 -0.2597 -0.2597 -0.2561 -0.2561 3.9703 3.9703 4.1852 4.1852 6.4415 6.4415 6.4435 6.4435 8.1254 8.1254 15.3106 15.3106 17.8695 17.8695 17.8720 17.8720 21.7094 21.7094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.1993 ( 776 PWs) bands (ev): -4.8990 -4.8990 -0.0522 -0.0522 -0.0484 -0.0484 3.4193 3.4193 4.6259 4.6259 5.7482 5.7482 5.7505 5.7505 7.2759 7.2759 16.9761 16.9761 19.5478 19.5478 19.5516 19.5516 23.6361 23.6363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.2989 ( 780 PWs) bands (ev): -4.8054 -4.8054 0.1387 0.1387 0.1428 0.1428 3.0137 3.0137 5.2174 5.2174 5.2199 5.2199 5.3195 5.3195 6.2893 6.2893 19.1232 19.1232 21.5229 21.5229 21.5290 21.5290 21.7274 21.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 14.1910 ev ! total energy = -51.52038065 Ry Harris-Foulkes estimate = -51.52038060 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 12.41666957 Ry hartree contribution = 5.57893192 Ry xc contribution = -18.19104823 Ry ewald contribution = -51.32493391 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BC2N.save init_run : 2.95s CPU 14.13s WALL ( 1 calls) electrons : 33.18s CPU 36.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 2.71s WALL ( 1 calls) potinit : 0.38s CPU 1.65s WALL ( 1 calls) Called by electrons: c_bands : 28.49s CPU 28.92s WALL ( 11 calls) sum_band : 4.20s CPU 4.66s WALL ( 11 calls) v_of_rho : 0.19s CPU 0.86s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.17s CPU 0.52s WALL ( 12 calls) newd : 0.31s CPU 0.51s WALL ( 12 calls) mix_rho : 0.20s CPU 1.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.07s WALL ( 1932 calls) cegterg : 27.47s CPU 27.58s WALL ( 924 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.34s WALL ( 924 calls) addusdens : 0.05s CPU 0.07s WALL ( 11 calls) Called by *egterg: h_psi : 16.62s CPU 18.23s WALL ( 2928 calls) s_psi : 0.46s CPU 0.86s WALL ( 2928 calls) g_psi : 0.01s CPU 0.02s WALL ( 1920 calls) cdiaghg : 5.09s CPU 5.33s WALL ( 2844 calls) cegterg:over : 2.25s CPU 1.85s WALL ( 1920 calls) cegterg:upda : 0.06s CPU 0.12s WALL ( 1920 calls) cegterg:last : 0.02s CPU 0.07s WALL ( 924 calls) Called by h_psi: h_psi:vloc : 13.87s CPU 14.88s WALL ( 2928 calls) h_psi:vnl : 2.75s CPU 3.33s WALL ( 2928 calls) add_vuspsi : 0.16s CPU 0.62s WALL ( 2928 calls) General routines calbec : 3.60s CPU 3.31s WALL ( 3852 calls) fft : 0.53s CPU 1.76s WALL ( 356 calls) ffts : 0.03s CPU 0.17s WALL ( 92 calls) fftw : 16.16s CPU 17.25s WALL ( 263156 calls) interpolate : 0.15s CPU 0.32s WALL ( 92 calls) Parallel routines fft_scatter : 12.79s CPU 13.62s WALL ( 263604 calls) PWSCF : 0m43.81s CPU 1m20.52s WALL This run was terminated on: 23:56:23 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=