Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:21:28 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 19 5 3126 699 109 Max 53 20 6 3133 717 118 Sum 1891 685 199 112609 25483 4055 bravais-lattice index = 14 lattice parameter (alat) = 5.5847 a.u. unit-cell volume = 259.7033 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.584707 celldm(2)= 1.000000 celldm(3)= 1.721653 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.721653 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.580837 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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: /users/gautes/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 Mg 10.00 24.30500 Mg( 1.00) Be 4.00 9.01220 Be( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 58 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020000 k( 2) = ( 0.0000000 0.0000000 0.1161675), wk = 0.0040000 k( 3) = ( 0.0000000 0.0000000 0.2323349), wk = 0.0040000 k( 4) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0120000 k( 5) = ( 0.0000000 0.1154701 0.1161675), wk = 0.0120000 k( 6) = ( 0.0000000 0.1154701 0.2323349), wk = 0.0120000 k( 7) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0120000 k( 8) = ( 0.0000000 0.2309401 0.1161675), wk = 0.0120000 k( 9) = ( 0.0000000 0.2309401 0.2323349), wk = 0.0120000 k( 10) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0120000 k( 11) = ( 0.0000000 0.3464102 0.1161675), wk = 0.0120000 k( 12) = ( 0.0000000 0.3464102 0.2323349), wk = 0.0120000 k( 13) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0120000 k( 14) = ( 0.0000000 0.4618802 0.1161675), wk = 0.0120000 k( 15) = ( 0.0000000 0.4618802 0.2323349), wk = 0.0120000 k( 16) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0060000 k( 17) = ( 0.0000000 -0.5773503 0.1161675), wk = 0.0120000 k( 18) = ( 0.0000000 -0.5773503 0.2323349), wk = 0.0120000 k( 19) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0120000 k( 20) = ( 0.1000000 0.1732051 0.1161675), wk = 0.0240000 k( 21) = ( 0.1000000 0.1732051 0.2323349), wk = 0.0240000 k( 22) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0240000 k( 23) = ( 0.1000000 0.2886751 0.1161675), wk = 0.0240000 k( 24) = ( 0.1000000 0.2886751 0.2323349), wk = 0.0240000 k( 25) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0240000 k( 26) = ( 0.1000000 0.4041452 0.1161675), wk = 0.0240000 k( 27) = ( 0.1000000 0.4041452 0.2323349), wk = 0.0240000 k( 28) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0240000 k( 29) = ( 0.1000000 0.5196152 0.1161675), wk = 0.0240000 k( 30) = ( 0.1000000 0.5196152 0.2323349), wk = 0.0240000 k( 31) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0120000 k( 32) = ( 0.2000000 0.3464102 0.1161675), wk = 0.0240000 k( 33) = ( 0.2000000 0.3464102 0.2323349), wk = 0.0240000 k( 34) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0240000 k( 35) = ( 0.2000000 0.4618802 0.1161675), wk = 0.0240000 k( 36) = ( 0.2000000 0.4618802 0.2323349), wk = 0.0240000 k( 37) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0120000 k( 38) = ( 0.2000000 0.5773503 0.1161675), wk = 0.0240000 k( 39) = ( 0.2000000 0.5773503 0.2323349), wk = 0.0240000 k( 40) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0120000 k( 41) = ( 0.3000000 0.5196152 0.1161675), wk = 0.0240000 k( 42) = ( 0.3000000 0.5196152 0.2323349), wk = 0.0240000 k( 43) = ( 0.0000000 0.1154701 -0.1161675), wk = 0.0120000 k( 44) = ( 0.0000000 0.1154701 -0.2323349), wk = 0.0120000 k( 45) = ( 0.0000000 0.2309401 -0.1161675), wk = 0.0120000 k( 46) = ( 0.0000000 0.2309401 -0.2323349), wk = 0.0120000 k( 47) = ( 0.0000000 0.3464102 -0.1161675), wk = 0.0120000 k( 48) = ( 0.0000000 0.3464102 -0.2323349), wk = 0.0120000 k( 49) = ( 0.0000000 0.4618802 -0.1161675), wk = 0.0120000 k( 50) = ( 0.0000000 0.4618802 -0.2323349), wk = 0.0120000 k( 51) = ( -0.1000000 0.2886751 -0.1161675), wk = 0.0240000 k( 52) = ( -0.1000000 0.2886751 -0.2323349), wk = 0.0240000 k( 53) = ( -0.1000000 0.4041452 -0.1161675), wk = 0.0240000 k( 54) = ( -0.1000000 0.4041452 -0.2323349), wk = 0.0240000 k( 55) = ( -0.1000000 0.5196152 -0.1161675), wk = 0.0240000 k( 56) = ( -0.1000000 0.5196152 -0.2323349), wk = 0.0240000 k( 57) = ( -0.2000000 0.4618802 -0.1161675), wk = 0.0240000 k( 58) = ( -0.2000000 0.4618802 -0.2323349), wk = 0.0240000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0040000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0040000 k( 4) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0120000 k( 5) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0120000 k( 6) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0120000 k( 7) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0120000 k( 8) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0120000 k( 9) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0120000 k( 10) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0120000 k( 11) = ( 0.0000000 0.3000000 0.2000000), wk = 0.0120000 k( 12) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0120000 k( 13) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0120000 k( 14) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0120000 k( 15) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0120000 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0060000 k( 17) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0120000 k( 18) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0120000 k( 19) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0120000 k( 20) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0240000 k( 21) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0240000 k( 22) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0240000 k( 23) = ( 0.1000000 0.2000000 0.2000000), wk = 0.0240000 k( 24) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0240000 k( 25) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0240000 k( 26) = ( 0.1000000 0.3000000 0.2000000), wk = 0.0240000 k( 27) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0240000 k( 28) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0240000 k( 29) = ( 0.1000000 0.4000000 0.2000000), wk = 0.0240000 k( 30) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0240000 k( 31) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0120000 k( 32) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0240000 k( 33) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0240000 k( 34) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0240000 k( 35) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0240000 k( 36) = ( 0.2000000 0.3000000 0.4000000), wk = 0.0240000 k( 37) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0120000 k( 38) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0240000 k( 39) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0240000 k( 40) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0120000 k( 41) = ( 0.3000000 0.3000000 0.2000000), wk = 0.0240000 k( 42) = ( 0.3000000 0.3000000 0.4000000), wk = 0.0240000 k( 43) = ( 0.0000000 0.1000000 -0.2000000), wk = 0.0120000 k( 44) = ( 0.0000000 0.1000000 -0.4000000), wk = 0.0120000 k( 45) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0120000 k( 46) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0120000 k( 47) = ( 0.0000000 0.3000000 -0.2000000), wk = 0.0120000 k( 48) = ( 0.0000000 0.3000000 -0.4000000), wk = 0.0120000 k( 49) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0120000 k( 50) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0120000 k( 51) = ( -0.1000000 0.3000000 -0.2000000), wk = 0.0240000 k( 52) = ( -0.1000000 0.3000000 -0.4000000), wk = 0.0240000 k( 53) = ( -0.1000000 0.4000000 -0.2000000), wk = 0.0240000 k( 54) = ( -0.1000000 0.4000000 -0.4000000), wk = 0.0240000 k( 55) = ( -0.1000000 0.5000000 -0.2000000), wk = 0.0240000 k( 56) = ( -0.1000000 0.5000000 -0.4000000), wk = 0.0240000 k( 57) = ( -0.2000000 0.5000000 -0.2000000), wk = 0.0240000 k( 58) = ( -0.2000000 0.5000000 -0.4000000), wk = 0.0240000 Dense grid: 112609 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 25483 G-vectors FFT dimensions: ( 32, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 196, 36) NL pseudopotentials 0.10 Mb ( 98, 70) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3133) G-vector shells 0.01 Mb ( 1494) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 196, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.08 Mb ( 70, 2, 36) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 27.99875, renormalised to 28.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 19.4 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 5.0 secs total energy = -226.56462282 Ry Harris-Foulkes estimate = -227.14216043 Ry estimated scf accuracy < 0.81664478 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 3.9 total cpu time spent up to now is 8.2 secs total energy = -226.78795901 Ry Harris-Foulkes estimate = -227.10190052 Ry estimated scf accuracy < 0.63888671 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 2.0 total cpu time spent up to now is 10.5 secs total energy = -226.91275088 Ry Harris-Foulkes estimate = -226.91398725 Ry estimated scf accuracy < 0.00387070 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 4.8 total cpu time spent up to now is 14.4 secs total energy = -226.91465557 Ry Harris-Foulkes estimate = -226.91619945 Ry estimated scf accuracy < 0.00357669 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 2.1 total cpu time spent up to now is 16.7 secs total energy = -226.91504842 Ry Harris-Foulkes estimate = -226.91513680 Ry estimated scf accuracy < 0.00018528 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-07, avg # of iterations = 3.4 total cpu time spent up to now is 19.7 secs total energy = -226.91510330 Ry Harris-Foulkes estimate = -226.91510256 Ry estimated scf accuracy < 0.00000127 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-09, avg # of iterations = 2.4 total cpu time spent up to now is 22.3 secs total energy = -226.91510360 Ry Harris-Foulkes estimate = -226.91510362 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 24.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3129 PWs) bands (ev): -89.1351 -89.1351 -89.1105 -89.1105 -64.8035 -64.8035 -31.7459 -31.7459 -31.4609 -31.4609 -31.4553 -31.4553 -6.7164 -6.7164 -4.6206 -4.6206 2.1053 2.1053 7.8784 7.8784 7.8888 7.8888 8.7348 8.7348 9.2325 9.2325 9.2454 9.2454 14.1941 14.1941 16.4863 16.4863 18.3164 18.3164 19.0614 19.0620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1162 ( 3141 PWs) bands (ev): -89.1351 -89.1351 -89.1105 -89.1105 -64.8035 -64.8035 -31.7459 -31.7459 -31.4610 -31.4610 -31.4553 -31.4553 -6.6002 -6.6002 -4.8655 -4.8655 2.6417 2.6417 7.8531 7.8531 7.9364 7.9364 7.9468 7.9468 9.1553 9.1553 9.1680 9.1680 14.8030 14.8030 16.3065 16.3065 18.6330 18.6330 19.0009 19.0029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2323 ( 3160 PWs) bands (ev): -89.1351 -89.1351 -89.1105 -89.1105 -64.8036 -64.8036 -31.7460 -31.7460 -31.4611 -31.4611 -31.4553 -31.4553 -6.3250 -6.3250 -5.3284 -5.3284 3.9426 3.9426 6.1443 6.1443 8.0487 8.0487 8.0594 8.0594 9.0120 9.0120 9.0242 9.0242 15.6268 15.6268 16.1940 16.1940 18.9772 18.9789 19.0537 19.0542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.0000 ( 3168 PWs) bands (ev): -89.1345 -89.1345 -89.1110 -89.1110 -64.8030 -64.8030 -31.7481 -31.7481 -31.4622 -31.4622 -31.4586 -31.4586 -6.5860 -6.5860 -4.5438 -4.5438 2.2700 2.2700 7.1931 7.1931 7.6462 7.6462 8.5845 8.5845 8.7966 8.7966 9.1228 9.1228 14.5948 14.5948 16.6238 16.6238 17.9786 17.9786 19.2172 19.2172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155 0.1162 ( 3170 PWs) bands (ev): -89.1345 -89.1345 -89.1110 -89.1110 -64.8030 -64.8030 -31.7481 -31.7481 -31.4623 -31.4623 -31.4586 -31.4586 -6.4728 -6.4728 -4.7778 -4.7778 2.7849 2.7849 7.1207 7.1207 7.7141 7.7141 7.9642 7.9642 8.6994 8.6994 9.0260 9.0260 15.0556 15.0556 16.5121 16.5121 17.9850 17.9850 19.2031 19.2031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155 0.2323 ( 3175 PWs) bands (ev): -89.1345 -89.1345 -89.1110 -89.1110 -64.8030 -64.8030 -31.7481 -31.7481 -31.4623 -31.4623 -31.4586 -31.4586 -6.2069 -6.2069 -5.2206 -5.2206 4.0437 4.0437 5.9996 5.9996 7.6981 7.6981 7.8184 7.8184 8.4552 8.4552 8.8868 8.8868 15.8559 15.8559 16.3046 16.3046 17.9363 17.9363 18.9727 18.9727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.0000 ( 3178 PWs) bands (ev): -89.1329 -89.1329 -89.1124 -89.1124 -64.8014 -64.8014 -31.7539 -31.7539 -31.4719 -31.4719 -31.4602 -31.4602 -6.2095 -6.2095 -4.3408 -4.3408 2.7507 2.7507 5.7949 5.7949 7.1145 7.1145 7.2504 7.2504 8.5927 8.5927 8.8093 8.8093 15.3380 15.3380 16.1185 16.1185 18.1705 18.1705 19.2037 19.2037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.1162 ( 3183 PWs) bands (ev): -89.1329 -89.1329 -89.1124 -89.1124 -64.8014 -64.8014 -31.7539 -31.7539 -31.4719 -31.4719 -31.4602 -31.4602 -6.1048 -6.1048 -4.5430 -4.5430 3.1787 3.1787 5.8700 5.8700 6.9359 6.9359 7.1799 7.1799 8.3101 8.3101 8.7069 8.7069 15.0661 15.0661 16.6685 16.6685 17.6610 17.6610 19.4938 19.4938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.2323 ( 3190 PWs) bands (ev): -89.1329 -89.1329 -89.1124 -89.1124 -64.8014 -64.8014 -31.7539 -31.7539 -31.4719 -31.4719 -31.4603 -31.4603 -5.8665 -5.8665 -4.9254 -4.9254 4.2182 4.2182 5.4918 5.4918 6.6922 6.6922 7.2744 7.2744 7.6989 7.6989 8.5672 8.5672 15.2557 15.2557 17.0122 17.0122 17.0987 17.0987 19.1001 19.1001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.0000 ( 3186 PWs) bands (ev): -89.1305 -89.1305 -89.1145 -89.1145 -64.7995 -64.7995 -31.7617 -31.7617 -31.4850 -31.4850 -31.4604 -31.4604 -5.6388 -5.6388 -4.1051 -4.1051 3.4975 3.4975 4.3406 4.3406 5.8831 5.8831 6.5717 6.5717 8.0691 8.0691 8.4346 8.4346 15.0580 15.0580 16.0532 16.0532 18.8484 18.8484 19.0640 19.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.1162 ( 3189 PWs) bands (ev): -89.1305 -89.1305 -89.1145 -89.1145 -64.7995 -64.7995 -31.7617 -31.7617 -31.4850 -31.4850 -31.4604 -31.4604 -5.5485 -5.5485 -4.2565 -4.2565 3.5580 3.5580 4.7469 4.7469 5.6227 5.6227 6.6299 6.6299 7.9639 7.9639 8.3361 8.3361 14.3848 14.3848 16.5471 16.5471 18.2857 18.2857 19.2093 19.2093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.2323 ( 3202 PWs) bands (ev): -89.1305 -89.1305 -89.1146 -89.1146 -64.7995 -64.7995 -31.7617 -31.7617 -31.4850 -31.4850 -31.4604 -31.4604 -5.3567 -5.3567 -4.5376 -4.5376 3.7597 3.7597 5.0997 5.0997 5.5994 5.5994 6.7177 6.7177 7.5009 7.5009 8.1951 8.1951 14.2561 14.2561 16.5447 16.5447 17.4005 17.4005 19.1333 19.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.0000 ( 3206 PWs) bands (ev): -89.1278 -89.1278 -89.1170 -89.1170 -64.7979 -64.7979 -31.7685 -31.7685 -31.4953 -31.4953 -31.4603 -31.4603 -4.9942 -4.9942 -4.0044 -4.0044 3.2800 3.2800 4.3267 4.3267 4.9124 4.9124 6.1924 6.1924 7.3015 7.3015 8.1497 8.1497 14.3109 14.3109 16.3975 16.3975 18.4672 18.4672 19.4691 19.4691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619 0.1162 ( 3188 PWs) bands (ev): -89.1278 -89.1278 -89.1169 -89.1169 -64.7979 -64.7979 -31.7685 -31.7685 -31.4952 -31.4952 -31.4602 -31.4602 -4.9274 -4.9274 -4.0900 -4.0900 3.0993 3.0993 4.3704 4.3704 5.1558 5.1558 6.2439 6.2439 7.4390 7.4390 8.0583 8.0583 13.7808 13.7808 16.4396 16.4396 18.3238 18.3238 19.2156 19.2156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619 0.2323 ( 3190 PWs) bands (ev): -89.1278 -89.1278 -89.1170 -89.1170 -64.7979 -64.7979 -31.7685 -31.7685 -31.4952 -31.4952 -31.4603 -31.4603 -4.8040 -4.8040 -4.2374 -4.2374 2.9623 2.9623 4.0680 4.0680 5.9628 5.9628 6.3279 6.3279 7.4084 7.4084 7.9164 7.9164 13.4933 13.4933 16.0268 16.0268 17.4694 17.4694 18.9776 18.9776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3182 PWs) bands (ev): -89.1265 -89.1265 -89.1183 -89.1183 -64.7973 -64.7973 -31.7712 -31.7712 -31.4991 -31.4991 -31.4601 -31.4601 -4.6030 -4.6030 -4.0846 -4.0846 2.8988 2.8988 4.3302 4.3302 5.0820 5.0820 6.0582 6.0582 6.7635 6.7635 8.0453 8.0453 14.0488 14.0488 16.4629 16.4629 18.2322 18.2322 19.6990 19.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1162 ( 3202 PWs) bands (ev): -89.1265 -89.1265 -89.1183 -89.1183 -64.7973 -64.7973 -31.7712 -31.7712 -31.4991 -31.4991 -31.4602 -31.4602 -4.5722 -4.5722 -4.1099 -4.1099 2.7630 2.7630 4.0558 4.0558 5.4437 5.4437 6.1045 6.1045 7.0997 7.0997 7.9611 7.9611 13.6551 13.6551 16.3634 16.3634 17.8503 17.8503 19.6902 19.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2323 ( 3204 PWs) bands (ev): -89.1265 -89.1265 -89.1183 -89.1183 -64.7973 -64.7973 -31.7712 -31.7712 -31.4991 -31.4991 -31.4602 -31.4602 -4.5119 -4.5119 -4.1617 -4.1617 2.6374 2.6374 3.6175 3.6175 6.1877 6.1877 6.2297 6.2297 7.3308 7.3308 7.8177 7.8177 13.2995 13.2995 15.7347 15.7347 17.2769 17.2769 19.0903 19.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.0000 ( 3192 PWs) bands (ev): -89.1334 -89.1334 -89.1119 -89.1119 -64.8019 -64.8019 -31.7521 -31.7521 -31.4684 -31.4684 -31.4603 -31.4603 -6.3323 -6.3323 -4.4032 -4.4032 2.5930 2.5930 6.3632 6.3632 6.8746 6.8746 7.9455 7.9455 8.6815 8.6815 8.7775 8.7775 15.1688 15.1688 16.7856 16.7856 17.4617 17.4617 19.3738 19.3738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732 0.1162 ( 3194 PWs) bands (ev): -89.1334 -89.1334 -89.1119 -89.1119 -64.8019 -64.8019 -31.7521 -31.7521 -31.4684 -31.4684 -31.4604 -31.4604 -6.2257 -6.2257 -4.6145 -4.6145 3.0604 3.0604 6.3105 6.3105 6.8830 6.8830 7.7217 7.7217 8.3949 8.3949 8.6810 8.6810 15.2827 15.2827 16.8503 16.8503 17.5111 17.5111 18.9234 18.9234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732 0.2323 ( 3182 PWs) bands (ev): -89.1334 -89.1334 -89.1119 -89.1119 -64.8019 -64.8019 -31.7521 -31.7521 -31.4684 -31.4684 -31.4603 -31.4603 -5.9783 -5.9783 -5.0174 -5.0174 4.2139 4.2139 5.6200 5.6200 6.9586 6.9586 7.5383 7.5383 7.9006 7.9006 8.5235 8.5235 15.7124 15.7124 16.8058 16.8058 17.2494 17.2494 18.8585 18.8585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.0000 ( 3189 PWs) bands (ev): -89.1314 -89.1314 -89.1137 -89.1137 -64.8001 -64.8001 -31.7588 -31.7588 -31.4800 -31.4800 -31.4610 -31.4610 -5.8568 -5.8568 -4.1788 -4.1788 3.2101 3.2101 5.0820 5.0820 5.8620 5.8620 7.0665 7.0665 8.2034 8.2034 8.3908 8.3908 15.9224 15.9224 16.1344 16.1344 17.8072 17.8072 19.1248 19.1248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.1162 ( 3194 PWs) bands (ev): -89.1314 -89.1314 -89.1137 -89.1137 -64.8001 -64.8001 -31.7589 -31.7589 -31.4800 -31.4800 -31.4610 -31.4610 -5.7620 -5.7620 -4.3485 -4.3485 3.5102 3.5102 5.2582 5.2582 5.7474 5.7474 6.9611 6.9611 7.9991 7.9991 8.3266 8.3266 15.1196 15.1196 16.7937 16.7937 17.7401 17.7401 19.1388 19.1388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.2323 ( 3203 PWs) bands (ev): -89.1314 -89.1314 -89.1137 -89.1137 -64.8001 -64.8001 -31.7589 -31.7589 -31.4800 -31.4800 -31.4611 -31.4611 -5.5511 -5.5511 -4.6713 -4.6713 4.1536 4.1536 5.2331 5.2331 5.7480 5.7480 6.9543 6.9543 7.5539 7.5539 8.0724 8.0724 15.0415 15.0415 16.6001 16.6001 17.6198 17.6198 19.0535 19.0535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.0000 ( 3213 PWs) bands (ev): -89.1288 -89.1288 -89.1161 -89.1161 -64.7984 -64.7984 -31.7661 -31.7661 -31.4915 -31.4915 -31.4613 -31.4613 -5.2400 -5.2400 -3.9985 -3.9985 3.7966 3.7966 4.0369 4.0369 5.1014 5.1014 6.2193 6.2193 7.6375 7.6375 7.9060 7.9060 15.1684 15.1684 16.5762 16.5762 18.2821 18.2821 18.6940 18.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041 0.1162 ( 3201 PWs) bands (ev): -89.1288 -89.1288 -89.1161 -89.1161 -64.7984 -64.7984 -31.7661 -31.7661 -31.4914 -31.4914 -31.4613 -31.4613 -5.1636 -5.1636 -4.1107 -4.1107 3.5073 3.5073 4.5067 4.5067 5.1470 5.1470 6.1998 6.1998 7.5190 7.5190 7.9602 7.9602 14.5294 14.5294 16.6897 16.6897 18.2692 18.2692 19.1001 19.1001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041 0.2323 ( 3203 PWs) bands (ev): -89.1288 -89.1288 -89.1161 -89.1161 -64.7984 -64.7984 -31.7661 -31.7661 -31.4914 -31.4914 -31.4614 -31.4614 -5.0088 -5.0088 -4.3169 -4.3169 3.4183 3.4183 4.4746 4.4746 5.6711 5.6711 6.2957 6.2957 7.3193 7.3193 7.8379 7.8379 14.2183 14.2183 16.2820 16.2820 17.8668 17.8668 19.0736 19.0736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196-0.0000 ( 3197 PWs) bands (ev): -89.1265 -89.1265 -89.1183 -89.1183 -64.7973 -64.7973 -31.7708 -31.7708 -31.4983 -31.4983 -31.4614 -31.4614 -4.6658 -4.6658 -4.0183 -4.0183 3.0372 3.0372 4.4729 4.4729 5.0103 5.0103 5.7644 5.7644 6.9047 6.9047 7.6571 7.6571 14.6372 14.6372 16.8445 16.8445 17.7885 17.7885 19.2161 19.2161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196 0.1162 ( 3207 PWs) bands (ev): -89.1265 -89.1265 -89.1183 -89.1183 -64.7973 -64.7973 -31.7708 -31.7708 -31.4983 -31.4983 -31.4614 -31.4614 -4.6195 -4.6195 -4.0663 -4.0663 2.9323 2.9323 4.1752 4.1752 5.3424 5.3424 5.8988 5.8988 7.1017 7.1017 7.6234 7.6234 14.1598 14.1598 16.7417 16.7417 17.9606 17.9606 18.8999 18.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196 0.2323 ( 3212 PWs) bands (ev): -89.1265 -89.1265 -89.1183 -89.1183 -64.7973 -64.7973 -31.7708 -31.7708 -31.4984 -31.4984 -31.4614 -31.4614 -4.5401 -4.5401 -4.1452 -4.1452 2.8197 2.8197 3.8004 3.8004 5.6387 5.6387 6.3338 6.3338 7.2220 7.2220 7.6290 7.6290 13.7560 13.7560 15.9999 15.9999 17.8355 17.8355 18.8524 18.8524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.0000 ( 3198 PWs) bands (ev): -89.1291 -89.1291 -89.1158 -89.1158 -64.7986 -64.7986 -31.7650 -31.7650 -31.4894 -31.4894 -31.4624 -31.4624 -5.3294 -5.3294 -3.9983 -3.9983 3.9201 3.9201 4.4107 4.4107 4.6823 4.6823 6.5181 6.5181 7.3692 7.3692 7.8655 7.8655 16.4602 16.4602 16.9148 16.9148 16.9452 16.9452 18.5753 18.5753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.1162 ( 3204 PWs) bands (ev): -89.1291 -89.1291 -89.1158 -89.1158 -64.7986 -64.7986 -31.7651 -31.7651 -31.4894 -31.4894 -31.4624 -31.4624 -5.2538 -5.2538 -4.1146 -4.1146 3.8613 3.8613 4.4082 4.4082 5.1028 5.1028 6.2923 6.2923 7.2446 7.2446 7.9672 7.9672 15.6065 15.6065 16.4436 16.4436 18.0174 18.0174 18.8240 18.8240 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.2323 ( 3214 PWs) bands (ev): -89.1291 -89.1291 -89.1158 -89.1158 -64.7986 -64.7986 -31.7651 -31.7651 -31.4894 -31.4894 -31.4625 -31.4625 -5.0881 -5.0881 -4.3443 -4.3443 3.8987 3.8987 4.3584 4.3584 5.6323 5.6323 6.3197 6.3197 6.9683 6.9683 7.8268 7.8268 15.1477 15.1477 15.9848 15.9848 18.2769 18.2769 19.2695 19.2695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.0000 ( 3208 PWs) bands (ev): -89.1265 -89.1265 -89.1183 -89.1183 -64.7973 -64.7973 -31.7701 -31.7701 -31.4969 -31.4969 -31.4635 -31.4635 -4.7458 -4.7458 -3.9330 -3.9330 3.3898 3.3898 4.5134 4.5134 4.8020 4.8020 5.6934 5.6934 6.8342 6.8342 7.1505 7.1505 15.6733 15.6733 17.1743 17.1743 17.6141 17.6141 18.7326 18.7326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619 0.1162 ( 3199 PWs) bands (ev): -89.1265 -89.1265 -89.1183 -89.1183 -64.7973 -64.7973 -31.7701 -31.7701 -31.4969 -31.4969 -31.4635 -31.4635 -4.6934 -4.6934 -3.9951 -3.9951 3.3820 3.3820 4.0868 4.0868 5.3556 5.3556 5.6634 5.6634 6.6064 6.6064 7.4785 7.4785 15.3867 15.3867 16.4760 16.4760 17.9009 17.9009 19.2373 19.2373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619 0.2323 ( 3198 PWs) bands (ev): -89.1265 -89.1265 -89.1183 -89.1183 -64.7973 -64.7973 -31.7701 -31.7701 -31.4969 -31.4969 -31.4635 -31.4635 -4.5906 -4.5906 -4.1116 -4.1116 3.3310 3.3310 3.9076 3.9076 5.1674 5.1674 6.2806 6.2806 6.5037 6.5037 7.7062 7.7062 14.8280 14.8280 15.9915 15.9915 18.0683 18.0683 19.2538 19.2538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.0000 ( 3220 PWs) bands (ev): -89.1249 -89.1249 -89.1198 -89.1198 -64.7968 -64.7968 -31.7721 -31.7721 -31.4999 -31.4999 -31.4639 -31.4639 -4.3913 -4.3913 -4.0167 -4.0167 2.9923 2.9923 4.6874 4.6874 5.0883 5.0883 5.4289 5.4289 6.5936 6.5936 6.6984 6.6984 15.3236 15.3236 17.2639 17.2639 17.6216 17.6217 19.3828 19.3828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.1162 ( 3205 PWs) bands (ev): -89.1249 -89.1249 -89.1198 -89.1198 -64.7968 -64.7968 -31.7721 -31.7721 -31.4998 -31.4998 -31.4639 -31.4639 -4.3675 -4.3675 -4.0352 -4.0352 2.9842 2.9842 4.3835 4.3835 4.7891 4.7891 5.9948 5.9948 6.4735 6.4735 7.0799 7.0799 15.1467 15.1467 17.0761 17.0761 17.3159 17.3159 18.8155 18.8155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.2323 ( 3209 PWs) bands (ev): -89.1249 -89.1249 -89.1198 -89.1198 -64.7968 -64.7968 -31.7721 -31.7721 -31.4999 -31.4999 -31.4639 -31.4639 -4.3208 -4.3208 -4.0734 -4.0734 2.9853 2.9853 3.9724 3.9724 4.7120 4.7120 6.0636 6.0636 6.8571 6.8571 7.5134 7.5134 14.6966 14.6966 16.0838 16.0838 17.7524 17.7524 18.9170 18.9170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196-0.0000 ( 3214 PWs) bands (ev): -89.1239 -89.1239 -89.1208 -89.1208 -64.7967 -64.7967 -31.7725 -31.7725 -31.5002 -31.5002 -31.4652 -31.4652 -4.2996 -4.2996 -3.9958 -3.9958 3.0151 3.0151 4.6663 4.6663 5.1595 5.1595 5.6261 5.6261 6.0089 6.0089 6.4728 6.4728 15.3425 15.3425 17.6299 17.6299 17.9037 17.9037 19.4707 19.4707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196 0.1162 ( 3212 PWs) bands (ev): -89.1239 -89.1239 -89.1208 -89.1208 -64.7967 -64.7967 -31.7725 -31.7725 -31.5002 -31.5002 -31.4651 -31.4651 -4.2784 -4.2784 -4.0121 -4.0121 3.1012 3.1012 4.2870 4.2870 4.8496 4.8496 5.7646 5.7646 6.2200 6.2200 6.9315 6.9315 15.7763 15.7763 16.5497 16.5497 17.2994 17.2994 19.6330 19.6330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196 0.2323 ( 3196 PWs) bands (ev): -89.1239 -89.1239 -89.1207 -89.1207 -64.7967 -64.7967 -31.7724 -31.7724 -31.5002 -31.5002 -31.4651 -31.4651 -4.2360 -4.2360 -4.0466 -4.0466 3.2620 3.2620 3.9568 3.9568 4.5087 4.5087 5.4297 5.4297 6.9453 6.9453 7.4491 7.4491 15.5401 15.5401 15.8638 15.8638 17.1368 17.1368 19.5861 19.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.1162 ( 3170 PWs) bands (ev): -89.1345 -89.1345 -89.1110 -89.1110 -64.8030 -64.8030 -31.7481 -31.7481 -31.4623 -31.4623 -31.4586 -31.4586 -6.4731 -6.4731 -4.7772 -4.7772 2.7864 2.7864 7.0712 7.0712 7.6906 7.6906 8.1184 8.1184 8.5818 8.5818 9.0608 9.0608 15.0570 15.0570 16.4884 16.4884 18.3048 18.3049 18.7839 18.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.2323 ( 3175 PWs) bands (ev): -89.1345 -89.1345 -89.1110 -89.1110 -64.8030 -64.8030 -31.7481 -31.7481 -31.4623 -31.4623 -31.4586 -31.4586 -6.2072 -6.2072 -5.2201 -5.2201 4.0490 4.0490 5.9728 5.9728 7.7894 7.7894 7.8017 7.8017 8.3755 8.3755 8.9121 8.9121 15.8732 15.8732 16.3062 16.3062 17.9564 17.9564 18.9304 18.9304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.1162 ( 3183 PWs) bands (ev): -89.1329 -89.1329 -89.1124 -89.1124 -64.8014 -64.8014 -31.7539 -31.7539 -31.4719 -31.4719 -31.4602 -31.4602 -6.1075 -6.1075 -4.5385 -4.5385 3.1948 3.1948 5.7411 5.7411 7.1008 7.1008 7.1548 7.1548 8.2396 8.2396 8.7461 8.7461 15.3142 15.3142 16.3547 16.3547 17.9569 17.9569 18.8400 18.8400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.2323 ( 3190 PWs) bands (ev): -89.1329 -89.1329 -89.1124 -89.1124 -64.8014 -64.8014 -31.7539 -31.7539 -31.4719 -31.4719 -31.4603 -31.4603 -5.8694 -5.8694 -4.9214 -4.9214 4.2874 4.2874 5.2813 5.2813 7.0188 7.0188 7.2555 7.2555 7.4965 7.4965 8.5946 8.5946 15.5398 15.5398 16.6072 16.6072 17.1262 17.1262 19.1416 19.1416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.1162 ( 3189 PWs) bands (ev): -89.1305 -89.1305 -89.1145 -89.1145 -64.7995 -64.7995 -31.7617 -31.7617 -31.4850 -31.4850 -31.4604 -31.4604 -5.5572 -5.5572 -4.2426 -4.2426 3.6232 3.6232 4.5695 4.5695 5.6952 5.6952 6.6122 6.6122 7.9831 7.9831 8.3644 8.3644 14.8098 14.8098 16.3615 16.3615 17.4232 17.4232 19.4256 19.4256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.2323 ( 3202 PWs) bands (ev): -89.1305 -89.1305 -89.1146 -89.1146 -64.7995 -64.7995 -31.7617 -31.7617 -31.4850 -31.4850 -31.4604 -31.4604 -5.3655 -5.3655 -4.5257 -4.5257 3.8265 3.8265 4.8264 4.8264 5.8221 5.8221 6.7048 6.7048 7.4611 7.4611 8.2143 8.2143 14.6318 14.6318 16.3315 16.3315 16.8580 16.8580 19.5085 19.5085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.1162 ( 3188 PWs) bands (ev): -89.1278 -89.1278 -89.1170 -89.1170 -64.7979 -64.7979 -31.7685 -31.7685 -31.4952 -31.4952 -31.4602 -31.4602 -4.9440 -4.9440 -4.0667 -4.0667 3.0727 3.0727 4.5067 4.5067 4.9687 4.9687 6.2351 6.2351 7.5021 7.5021 8.0724 8.0724 14.0431 14.0431 16.4460 16.4460 17.4002 17.4002 19.4736 19.4736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.2323 ( 3190 PWs) bands (ev): -89.1278 -89.1278 -89.1170 -89.1170 -64.7979 -64.7979 -31.7685 -31.7685 -31.4952 -31.4952 -31.4603 -31.4603 -4.8197 -4.8197 -4.2176 -4.2176 2.9544 2.9544 4.0711 4.0711 5.9309 5.9309 6.3216 6.3216 7.4243 7.4243 7.9259 7.9259 13.7443 13.7443 15.8676 15.8676 16.9989 16.9989 19.4100 19.4100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.1162 ( 3194 PWs) bands (ev): -89.1314 -89.1314 -89.1137 -89.1137 -64.8001 -64.8001 -31.7589 -31.7589 -31.4800 -31.4800 -31.4610 -31.4610 -5.7652 -5.7652 -4.3431 -4.3431 3.5366 3.5366 5.1020 5.1020 5.8836 5.8836 6.8987 6.8987 8.1594 8.1594 8.2192 8.2192 15.3807 15.3807 16.6381 16.6381 17.4951 17.4951 19.0430 19.0430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.2323 ( 3203 PWs) bands (ev): -89.1314 -89.1314 -89.1137 -89.1137 -64.8001 -64.8001 -31.7589 -31.7589 -31.4800 -31.4800 -31.4611 -31.4611 -5.5546 -5.5546 -4.6667 -4.6667 4.2336 4.2336 4.9668 4.9668 5.9967 5.9967 6.8317 6.8317 7.6501 7.6501 8.0295 8.0295 15.3047 15.3047 16.3746 16.3746 17.3861 17.3861 19.2185 19.2185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000 0.4041-0.1162 ( 3201 PWs) bands (ev): -89.1288 -89.1288 -89.1161 -89.1161 -64.7984 -64.7984 -31.7661 -31.7661 -31.4914 -31.4914 -31.4613 -31.4613 -5.1739 -5.1739 -4.0951 -4.0951 3.5052 3.5052 4.5318 4.5318 5.0912 5.0912 6.1235 6.1235 7.7784 7.7784 7.8074 7.8074 14.8024 14.8024 16.9486 16.9486 17.2016 17.2016 18.8495 18.8495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.2323 ( 3203 PWs) bands (ev): -89.1288 -89.1288 -89.1161 -89.1161 -64.7984 -64.7984 -31.7661 -31.7661 -31.4914 -31.4914 -31.4614 -31.4614 -5.0190 -5.0190 -4.3037 -4.3037 3.4291 3.4291 4.4287 4.4287 5.8356 5.8356 6.0563 6.0563 7.5660 7.5660 7.6907 7.6907 14.4890 14.4890 16.0913 16.0913 17.3985 17.3985 19.3299 19.3299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196-0.1162 ( 3207 PWs) bands (ev): -89.1265 -89.1265 -89.1183 -89.1183 -64.7973 -64.7973 -31.7708 -31.7708 -31.4983 -31.4983 -31.4614 -31.4614 -4.6331 -4.6331 -4.0492 -4.0492 2.9067 2.9067 4.2582 4.2582 5.2409 5.2409 5.8569 5.8569 7.2350 7.2350 7.5752 7.5752 14.2594 14.2594 16.8315 16.8315 17.7536 17.7536 18.3678 18.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196-0.2323 ( 3212 PWs) bands (ev): -89.1265 -89.1265 -89.1183 -89.1183 -64.7973 -64.7973 -31.7708 -31.7708 -31.4984 -31.4984 -31.4614 -31.4614 -4.5522 -4.5522 -4.1309 -4.1309 2.8075 2.8075 3.8159 3.8159 5.6568 5.6568 6.2336 6.2336 7.3991 7.3991 7.5253 7.5253 13.8628 13.8628 15.9213 15.9213 17.6021 17.6021 18.9412 18.9412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.1162 ( 3199 PWs) bands (ev): -89.1265 -89.1265 -89.1183 -89.1183 -64.7973 -64.7973 -31.7701 -31.7701 -31.4969 -31.4969 -31.4635 -31.4635 -4.7000 -4.7000 -3.9864 -3.9864 3.3396 3.3396 4.1884 4.1884 5.2757 5.2757 5.5831 5.5831 6.7304 6.7304 7.4575 7.4575 15.4017 15.4017 16.7136 16.7136 17.8302 17.8302 18.3764 18.3764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.2323 ( 3198 PWs) bands (ev): -89.1265 -89.1265 -89.1183 -89.1183 -64.7973 -64.7973 -31.7701 -31.7701 -31.4969 -31.4969 -31.4635 -31.4635 -4.5967 -4.5967 -4.1041 -4.1041 3.3121 3.3121 3.9340 3.9340 5.1820 5.1820 6.0927 6.0927 6.6841 6.6841 7.6909 7.6909 14.9215 14.9215 15.9265 15.9265 18.0557 18.0557 18.8886 18.8886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.9207 ev ! total energy = -226.91510361 Ry Harris-Foulkes estimate = -226.91510362 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.89163973 Ry hartree contribution = 62.66651848 Ry xc contribution = -41.03798687 Ry ewald contribution = -128.65199548 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file MgxBeNx2.save init_run : 1.06s CPU 1.14s WALL ( 1 calls) electrons : 21.58s CPU 22.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.86s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 18.70s CPU 19.32s WALL ( 8 calls) sum_band : 2.60s CPU 2.69s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.17s CPU 0.17s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 986 calls) cegterg : 18.14s CPU 18.68s WALL ( 464 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.16s WALL ( 464 calls) addusdens : 0.16s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 10.88s CPU 11.14s WALL ( 1903 calls) s_psi : 0.30s CPU 0.32s WALL ( 1903 calls) g_psi : 0.03s CPU 0.03s WALL ( 1381 calls) cdiaghg : 5.97s CPU 6.27s WALL ( 1845 calls) cegterg:over : 0.53s CPU 0.54s WALL ( 1381 calls) cegterg:upda : 0.41s CPU 0.43s WALL ( 1381 calls) cegterg:last : 0.17s CPU 0.18s WALL ( 464 calls) cdiaghg:chol : 0.31s CPU 0.34s WALL ( 1845 calls) cdiaghg:inve : 0.12s CPU 0.15s WALL ( 1845 calls) cdiaghg:para : 0.39s CPU 0.39s WALL ( 3690 calls) Called by h_psi: h_psi:vloc : 9.83s CPU 10.14s WALL ( 1903 calls) h_psi:vnl : 1.02s CPU 0.98s WALL ( 1903 calls) add_vuspsi : 0.37s CPU 0.39s WALL ( 1903 calls) General routines calbec : 0.83s CPU 0.78s WALL ( 2367 calls) fft : 0.09s CPU 0.10s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 10.32s CPU 10.59s WALL ( 222548 calls) interpolate : 0.03s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 5.30s CPU 5.41s WALL ( 222879 calls) PWSCF : 25.14s CPU 27.51s WALL This run was terminated on: 14:21:56 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=