Program PWSCF v.5.1.1 starts on 27Jul2015 at 13:22:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 26 16 5 512 236 43 Max 27 17 6 517 252 46 Sum 847 517 163 16451 7895 1387 bravais-lattice index = 14 lattice parameter (alat) = 5.6741 a.u. unit-cell volume = 129.1730 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 5.674091 celldm(2)= 1.000000 celldm(3)= 0.816492 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 0.816492 ) 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 1.224751 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Mg read from file: /home/autes/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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 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 = 0.0009091 k( 2) = ( 0.0000000 0.0000000 0.1113410), wk = 0.0018182 k( 3) = ( 0.0000000 0.0000000 0.2226820), wk = 0.0018182 k( 4) = ( 0.0000000 0.0000000 0.3340230), wk = 0.0018182 k( 5) = ( 0.0000000 0.0000000 0.4453641), wk = 0.0018182 k( 6) = ( 0.0000000 0.0000000 0.5567051), wk = 0.0018182 k( 7) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0054545 k( 8) = ( 0.0000000 0.1154701 0.1113410), wk = 0.0109091 k( 9) = ( 0.0000000 0.1154701 0.2226820), wk = 0.0109091 k( 10) = ( 0.0000000 0.1154701 0.3340230), wk = 0.0109091 k( 11) = ( 0.0000000 0.1154701 0.4453641), wk = 0.0109091 k( 12) = ( 0.0000000 0.1154701 0.5567051), wk = 0.0109091 k( 13) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0054545 k( 14) = ( 0.0000000 0.2309401 0.1113410), wk = 0.0109091 k( 15) = ( 0.0000000 0.2309401 0.2226820), wk = 0.0109091 k( 16) = ( 0.0000000 0.2309401 0.3340230), wk = 0.0109091 k( 17) = ( 0.0000000 0.2309401 0.4453641), wk = 0.0109091 k( 18) = ( 0.0000000 0.2309401 0.5567051), wk = 0.0109091 k( 19) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0054545 k( 20) = ( 0.0000000 0.3464102 0.1113410), wk = 0.0109091 k( 21) = ( 0.0000000 0.3464102 0.2226820), wk = 0.0109091 k( 22) = ( 0.0000000 0.3464102 0.3340230), wk = 0.0109091 k( 23) = ( 0.0000000 0.3464102 0.4453641), wk = 0.0109091 k( 24) = ( 0.0000000 0.3464102 0.5567051), wk = 0.0109091 k( 25) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0054545 k( 26) = ( 0.0000000 0.4618802 0.1113410), wk = 0.0109091 k( 27) = ( 0.0000000 0.4618802 0.2226820), wk = 0.0109091 k( 28) = ( 0.0000000 0.4618802 0.3340230), wk = 0.0109091 k( 29) = ( 0.0000000 0.4618802 0.4453641), wk = 0.0109091 k( 30) = ( 0.0000000 0.4618802 0.5567051), wk = 0.0109091 k( 31) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0027273 k( 32) = ( 0.0000000 -0.5773503 0.1113410), wk = 0.0054545 k( 33) = ( 0.0000000 -0.5773503 0.2226820), wk = 0.0054545 k( 34) = ( 0.0000000 -0.5773503 0.3340230), wk = 0.0054545 k( 35) = ( 0.0000000 -0.5773503 0.4453641), wk = 0.0054545 k( 36) = ( 0.0000000 -0.5773503 0.5567051), wk = 0.0054545 k( 37) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0054545 k( 38) = ( 0.1000000 0.1732051 0.1113410), wk = 0.0109091 k( 39) = ( 0.1000000 0.1732051 0.2226820), wk = 0.0109091 k( 40) = ( 0.1000000 0.1732051 0.3340230), wk = 0.0109091 k( 41) = ( 0.1000000 0.1732051 0.4453641), wk = 0.0109091 k( 42) = ( 0.1000000 0.1732051 0.5567051), wk = 0.0109091 k( 43) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0109091 k( 44) = ( 0.1000000 0.2886751 0.1113410), wk = 0.0218182 k( 45) = ( 0.1000000 0.2886751 0.2226820), wk = 0.0218182 k( 46) = ( 0.1000000 0.2886751 0.3340230), wk = 0.0218182 k( 47) = ( 0.1000000 0.2886751 0.4453641), wk = 0.0218182 k( 48) = ( 0.1000000 0.2886751 0.5567051), wk = 0.0218182 k( 49) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0109091 k( 50) = ( 0.1000000 0.4041452 0.1113410), wk = 0.0218182 k( 51) = ( 0.1000000 0.4041452 0.2226820), wk = 0.0218182 k( 52) = ( 0.1000000 0.4041452 0.3340230), wk = 0.0218182 k( 53) = ( 0.1000000 0.4041452 0.4453641), wk = 0.0218182 k( 54) = ( 0.1000000 0.4041452 0.5567051), wk = 0.0218182 k( 55) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0109091 k( 56) = ( 0.1000000 0.5196152 0.1113410), wk = 0.0218182 k( 57) = ( 0.1000000 0.5196152 0.2226820), wk = 0.0218182 k( 58) = ( 0.1000000 0.5196152 0.3340230), wk = 0.0218182 k( 59) = ( 0.1000000 0.5196152 0.4453641), wk = 0.0218182 k( 60) = ( 0.1000000 0.5196152 0.5567051), wk = 0.0218182 k( 61) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0054545 k( 62) = ( 0.2000000 0.3464102 0.1113410), wk = 0.0109091 k( 63) = ( 0.2000000 0.3464102 0.2226820), wk = 0.0109091 k( 64) = ( 0.2000000 0.3464102 0.3340230), wk = 0.0109091 k( 65) = ( 0.2000000 0.3464102 0.4453641), wk = 0.0109091 k( 66) = ( 0.2000000 0.3464102 0.5567051), wk = 0.0109091 k( 67) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0109091 k( 68) = ( 0.2000000 0.4618802 0.1113410), wk = 0.0218182 k( 69) = ( 0.2000000 0.4618802 0.2226820), wk = 0.0218182 k( 70) = ( 0.2000000 0.4618802 0.3340230), wk = 0.0218182 k( 71) = ( 0.2000000 0.4618802 0.4453641), wk = 0.0218182 k( 72) = ( 0.2000000 0.4618802 0.5567051), wk = 0.0218182 k( 73) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0054545 k( 74) = ( 0.2000000 0.5773503 0.1113410), wk = 0.0109091 k( 75) = ( 0.2000000 0.5773503 0.2226820), wk = 0.0109091 k( 76) = ( 0.2000000 0.5773503 0.3340230), wk = 0.0109091 k( 77) = ( 0.2000000 0.5773503 0.4453641), wk = 0.0109091 k( 78) = ( 0.2000000 0.5773503 0.5567051), wk = 0.0109091 k( 79) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0054545 k( 80) = ( 0.3000000 0.5196152 0.1113410), wk = 0.0109091 k( 81) = ( 0.3000000 0.5196152 0.2226820), wk = 0.0109091 k( 82) = ( 0.3000000 0.5196152 0.3340230), wk = 0.0109091 k( 83) = ( 0.3000000 0.5196152 0.4453641), wk = 0.0109091 k( 84) = ( 0.3000000 0.5196152 0.5567051), wk = 0.0109091 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0009091 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0018182 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0018182 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0018182 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0018182 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0018182 k( 7) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0054545 k( 8) = ( 0.0000000 0.1000000 0.0909091), wk = 0.0109091 k( 9) = ( 0.0000000 0.1000000 0.1818182), wk = 0.0109091 k( 10) = ( 0.0000000 0.1000000 0.2727273), wk = 0.0109091 k( 11) = ( 0.0000000 0.1000000 0.3636364), wk = 0.0109091 k( 12) = ( 0.0000000 0.1000000 0.4545455), wk = 0.0109091 k( 13) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0054545 k( 14) = ( 0.0000000 0.2000000 0.0909091), wk = 0.0109091 k( 15) = ( 0.0000000 0.2000000 0.1818182), wk = 0.0109091 k( 16) = ( 0.0000000 0.2000000 0.2727273), wk = 0.0109091 k( 17) = ( 0.0000000 0.2000000 0.3636364), wk = 0.0109091 k( 18) = ( 0.0000000 0.2000000 0.4545455), wk = 0.0109091 k( 19) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0054545 k( 20) = ( 0.0000000 0.3000000 0.0909091), wk = 0.0109091 k( 21) = ( 0.0000000 0.3000000 0.1818182), wk = 0.0109091 k( 22) = ( 0.0000000 0.3000000 0.2727273), wk = 0.0109091 k( 23) = ( 0.0000000 0.3000000 0.3636364), wk = 0.0109091 k( 24) = ( 0.0000000 0.3000000 0.4545455), wk = 0.0109091 k( 25) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0054545 k( 26) = ( 0.0000000 0.4000000 0.0909091), wk = 0.0109091 k( 27) = ( 0.0000000 0.4000000 0.1818182), wk = 0.0109091 k( 28) = ( 0.0000000 0.4000000 0.2727273), wk = 0.0109091 k( 29) = ( 0.0000000 0.4000000 0.3636364), wk = 0.0109091 k( 30) = ( 0.0000000 0.4000000 0.4545455), wk = 0.0109091 k( 31) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0027273 k( 32) = ( 0.0000000 -0.5000000 0.0909091), wk = 0.0054545 k( 33) = ( 0.0000000 -0.5000000 0.1818182), wk = 0.0054545 k( 34) = ( 0.0000000 -0.5000000 0.2727273), wk = 0.0054545 k( 35) = ( 0.0000000 -0.5000000 0.3636364), wk = 0.0054545 k( 36) = ( 0.0000000 -0.5000000 0.4545455), wk = 0.0054545 k( 37) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0054545 k( 38) = ( 0.1000000 0.1000000 0.0909091), wk = 0.0109091 k( 39) = ( 0.1000000 0.1000000 0.1818182), wk = 0.0109091 k( 40) = ( 0.1000000 0.1000000 0.2727273), wk = 0.0109091 k( 41) = ( 0.1000000 0.1000000 0.3636364), wk = 0.0109091 k( 42) = ( 0.1000000 0.1000000 0.4545455), wk = 0.0109091 k( 43) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0109091 k( 44) = ( 0.1000000 0.2000000 0.0909091), wk = 0.0218182 k( 45) = ( 0.1000000 0.2000000 0.1818182), wk = 0.0218182 k( 46) = ( 0.1000000 0.2000000 0.2727273), wk = 0.0218182 k( 47) = ( 0.1000000 0.2000000 0.3636364), wk = 0.0218182 k( 48) = ( 0.1000000 0.2000000 0.4545455), wk = 0.0218182 k( 49) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0109091 k( 50) = ( 0.1000000 0.3000000 0.0909091), wk = 0.0218182 k( 51) = ( 0.1000000 0.3000000 0.1818182), wk = 0.0218182 k( 52) = ( 0.1000000 0.3000000 0.2727273), wk = 0.0218182 k( 53) = ( 0.1000000 0.3000000 0.3636364), wk = 0.0218182 k( 54) = ( 0.1000000 0.3000000 0.4545455), wk = 0.0218182 k( 55) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0109091 k( 56) = ( 0.1000000 0.4000000 0.0909091), wk = 0.0218182 k( 57) = ( 0.1000000 0.4000000 0.1818182), wk = 0.0218182 k( 58) = ( 0.1000000 0.4000000 0.2727273), wk = 0.0218182 k( 59) = ( 0.1000000 0.4000000 0.3636364), wk = 0.0218182 k( 60) = ( 0.1000000 0.4000000 0.4545455), wk = 0.0218182 k( 61) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0054545 k( 62) = ( 0.2000000 0.2000000 0.0909091), wk = 0.0109091 k( 63) = ( 0.2000000 0.2000000 0.1818182), wk = 0.0109091 k( 64) = ( 0.2000000 0.2000000 0.2727273), wk = 0.0109091 k( 65) = ( 0.2000000 0.2000000 0.3636364), wk = 0.0109091 k( 66) = ( 0.2000000 0.2000000 0.4545455), wk = 0.0109091 k( 67) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0109091 k( 68) = ( 0.2000000 0.3000000 0.0909091), wk = 0.0218182 k( 69) = ( 0.2000000 0.3000000 0.1818182), wk = 0.0218182 k( 70) = ( 0.2000000 0.3000000 0.2727273), wk = 0.0218182 k( 71) = ( 0.2000000 0.3000000 0.3636364), wk = 0.0218182 k( 72) = ( 0.2000000 0.3000000 0.4545455), wk = 0.0218182 k( 73) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0054545 k( 74) = ( 0.2000000 0.4000000 0.0909091), wk = 0.0109091 k( 75) = ( 0.2000000 0.4000000 0.1818182), wk = 0.0109091 k( 76) = ( 0.2000000 0.4000000 0.2727273), wk = 0.0109091 k( 77) = ( 0.2000000 0.4000000 0.3636364), wk = 0.0109091 k( 78) = ( 0.2000000 0.4000000 0.4545455), wk = 0.0109091 k( 79) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0054545 k( 80) = ( 0.3000000 0.3000000 0.0909091), wk = 0.0109091 k( 81) = ( 0.3000000 0.3000000 0.1818182), wk = 0.0109091 k( 82) = ( 0.3000000 0.3000000 0.2727273), wk = 0.0109091 k( 83) = ( 0.3000000 0.3000000 0.3636364), wk = 0.0109091 k( 84) = ( 0.3000000 0.3000000 0.4545455), wk = 0.0109091 Dense grid: 16451 G-vectors FFT dimensions: ( 36, 36, 30) Smooth grid: 7895 G-vectors FFT dimensions: ( 27, 27, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 74, 24) NL pseudopotentials 0.02 Mb ( 37, 28) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 517) G-vector shells 0.00 Mb ( 235) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 74, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.02 Mb ( 28, 2, 24) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000025 0.000000 Initial potential from superposition of free atoms starting charge 15.99908, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.2 secs per-process dynamical memory: 36.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 4.7 secs total energy = -159.23027763 Ry Harris-Foulkes estimate = -159.42857643 Ry estimated scf accuracy < 0.47530695 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 2.4 total cpu time spent up to now is 6.2 secs total energy = -159.29816234 Ry Harris-Foulkes estimate = -159.30494761 Ry estimated scf accuracy < 0.02599998 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 3.3 total cpu time spent up to now is 8.0 secs total energy = -159.30343376 Ry Harris-Foulkes estimate = -159.30509727 Ry estimated scf accuracy < 0.00837675 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9.7 secs total energy = -159.30369782 Ry Harris-Foulkes estimate = -159.30498946 Ry estimated scf accuracy < 0.00263987 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 1.9 total cpu time spent up to now is 11.1 secs total energy = -159.30411895 Ry Harris-Foulkes estimate = -159.30413786 Ry estimated scf accuracy < 0.00003472 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.9 total cpu time spent up to now is 13.2 secs total energy = -159.30425371 Ry Harris-Foulkes estimate = -159.30427472 Ry estimated scf accuracy < 0.00013437 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 1.0 total cpu time spent up to now is 14.5 secs total energy = -159.30424193 Ry Harris-Foulkes estimate = -159.30425685 Ry estimated scf accuracy < 0.00005858 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 total cpu time spent up to now is 16.1 secs total energy = -159.30424746 Ry Harris-Foulkes estimate = -159.30424824 Ry estimated scf accuracy < 0.00000503 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 2.7 total cpu time spent up to now is 17.7 secs total energy = -159.30424823 Ry Harris-Foulkes estimate = -159.30424820 Ry estimated scf accuracy < 0.00000156 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.73E-09, avg # of iterations = 1.0 total cpu time spent up to now is 18.9 secs total energy = -159.30424776 Ry Harris-Foulkes estimate = -159.30424824 Ry estimated scf accuracy < 0.00000153 Ry iteration # 11 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.59E-09, avg # of iterations = 2.8 total cpu time spent up to now is 20.5 secs total energy = -159.30424797 Ry Harris-Foulkes estimate = -159.30424798 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 3.2 total cpu time spent up to now is 22.2 secs total energy = -159.30424801 Ry Harris-Foulkes estimate = -159.30424802 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 3.0 total cpu time spent up to now is 23.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 977 PWs) bands (ev): -65.1389 -65.1389 -32.0245 -32.0245 -31.7463 -31.7463 -31.7239 -31.7239 -9.5422 -9.5422 6.9660 6.9660 6.9887 6.9887 8.8968 8.8968 11.4128 11.4128 21.0184 21.0184 22.5664 22.5664 22.5845 22.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 965 PWs) bands (ev): -65.1364 -65.1364 -32.0291 -32.0291 -31.7441 -31.7441 -31.7377 -31.7377 -9.4365 -9.4365 7.0268 7.0268 7.0497 7.0497 8.1566 8.1566 11.8647 11.8647 21.1548 21.1548 22.6997 22.6997 22.7169 22.7169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 971 PWs) bands (ev): -65.1297 -65.1297 -32.0455 -32.0455 -31.7707 -31.7707 -31.7382 -31.7382 -9.1384 -9.1384 6.6630 6.6630 7.1949 7.1949 7.2174 7.2174 12.7148 12.7148 21.2348 21.2348 23.0944 23.0944 23.1092 23.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 965 PWs) bands (ev): -65.1209 -65.1209 -32.0766 -32.0766 -31.8037 -31.8037 -31.7304 -31.7304 -8.7090 -8.7090 5.0822 5.0822 7.4246 7.4246 7.4477 7.4477 13.7270 13.7270 20.7532 20.7532 23.7339 23.7339 23.7445 23.7445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 978 PWs) bands (ev): -65.1128 -65.1128 -32.1149 -32.1149 -31.8242 -31.8242 -31.7234 -31.7234 -8.2632 -8.2632 3.7743 3.7743 7.6477 7.6477 7.6710 7.6710 14.8860 14.8860 19.6865 19.6865 24.5615 24.5615 24.5663 24.5663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 984 PWs) bands (ev): -65.1079 -65.1079 -32.1414 -32.1414 -31.8324 -31.8324 -31.7191 -31.7191 -7.9672 -7.9672 3.0232 3.0232 7.7862 7.7862 7.8097 7.8097 16.0192 16.0192 18.4983 18.4983 25.4276 25.4277 25.4278 25.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 970 PWs) bands (ev): -65.1384 -65.1384 -32.0269 -32.0269 -31.7501 -31.7501 -31.7245 -31.7245 -9.4593 -9.4593 6.3587 6.3587 6.9079 6.9079 8.9155 8.9155 12.0639 12.0639 20.2041 20.2041 22.8718 22.8718 22.8822 22.8822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 971 PWs) bands (ev): -65.1359 -65.1359 -32.0314 -32.0313 -31.7480 -31.7480 -31.7383 -31.7382 -9.3556 -9.3555 6.4205 6.4206 6.9685 6.9685 8.2473 8.2476 12.4462 12.4466 20.3335 20.3352 23.0024 23.0026 23.0226 23.0250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 977 PWs) bands (ev): -65.1292 -65.1292 -32.0472 -32.0472 -31.7718 -31.7717 -31.7416 -31.7416 -9.0631 -9.0631 6.4180 6.4183 7.0096 7.0106 7.1365 7.1366 13.2145 13.2150 20.5534 20.5567 23.2183 23.2224 23.3771 23.3772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3340 ( 977 PWs) bands (ev): -65.1204 -65.1204 -32.0775 -32.0774 -31.8052 -31.8051 -31.7337 -31.7337 -8.6424 -8.6423 5.1425 5.1425 7.0142 7.0148 7.3654 7.3655 14.1444 14.1447 20.3780 20.3821 23.3691 23.3733 23.9686 23.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 979 PWs) bands (ev): -65.1123 -65.1123 -32.1150 -32.1149 -31.8259 -31.8258 -31.7265 -31.7265 -8.2063 -8.2063 3.8700 3.8700 7.2741 7.2745 7.5883 7.5883 15.2279 15.2280 19.4439 19.4470 23.8874 23.8892 24.6949 24.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 992 PWs) bands (ev): -65.1075 -65.1075 -32.1411 -32.1411 -31.8343 -31.8343 -31.7222 -31.7222 -7.9174 -7.9174 3.1325 3.1325 7.4447 7.4449 7.7268 7.7268 16.3858 16.3864 18.1948 18.1964 24.6297 24.6305 25.3237 25.3238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 980 PWs) bands (ev): -65.1371 -65.1371 -32.0336 -32.0336 -31.7602 -31.7602 -31.7257 -31.7257 -9.2338 -9.2338 5.1527 5.1527 6.7320 6.7320 8.9648 8.9648 13.3119 13.3119 18.9369 18.9369 23.3542 23.3542 23.6824 23.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 982 PWs) bands (ev): -65.1346 -65.1346 -32.0376 -32.0375 -31.7585 -31.7584 -31.7391 -31.7390 -9.1356 -9.1355 5.2404 5.2410 6.7920 6.7920 8.3710 8.3716 13.5998 13.6010 19.0620 19.0643 23.5324 23.5362 23.7857 23.7857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 981 PWs) bands (ev): -65.1279 -65.1279 -32.0519 -32.0516 -31.7753 -31.7749 -31.7497 -31.7496 -8.8589 -8.8587 5.4581 5.4590 6.9566 6.9568 7.0659 7.0667 14.2187 14.2203 19.3629 19.3682 23.5576 23.5648 24.0756 24.0757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 991 PWs) bands (ev): -65.1192 -65.1192 -32.0800 -32.0796 -31.8092 -31.8088 -31.7420 -31.7420 -8.4620 -8.4617 5.2345 5.2347 6.1657 6.1674 7.1857 7.1857 14.9609 14.9620 19.5399 19.5492 22.9587 22.9674 24.4684 24.4685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 988 PWs) bands (ev): -65.1111 -65.1111 -32.1153 -32.1151 -31.8306 -31.8303 -31.7343 -31.7343 -8.0526 -8.0524 4.1294 4.1296 6.4012 6.4024 7.4074 7.4075 15.7941 15.7945 19.0303 19.0399 22.7952 22.8015 24.7550 24.7551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 987 PWs) bands (ev): -65.1063 -65.1063 -32.1402 -32.1401 -31.8392 -31.8391 -31.7298 -31.7298 -7.7828 -7.7827 3.4318 3.4319 6.6276 6.6280 7.5455 7.5455 16.6783 16.6805 18.0374 18.0429 23.2699 23.2713 24.7649 24.7650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 988 PWs) bands (ev): -65.1355 -65.1355 -32.0423 -32.0423 -31.7726 -31.7726 -31.7266 -31.7266 -8.9358 -8.9358 3.9997 3.9997 6.5272 6.5272 9.0277 9.0277 14.2977 14.2977 18.2524 18.2524 23.6263 23.6263 24.7019 24.7019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 992 PWs) bands (ev): -65.1330 -65.1330 -32.0458 -32.0455 -31.7712 -31.7710 -31.7399 -31.7397 -8.8452 -8.8449 4.1092 4.1103 6.5865 6.5865 8.4893 8.4900 14.5141 14.5168 18.3485 18.3497 23.9029 23.9074 24.7497 24.7497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 990 PWs) bands (ev): -65.1263 -65.1263 -32.0582 -32.0576 -31.7816 -31.7807 -31.7575 -31.7572 -8.5901 -8.5896 4.4147 4.4166 6.7499 6.7500 7.2374 7.2382 14.9931 14.9974 18.5842 18.5875 24.0142 24.0222 24.8404 24.8405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 991 PWs) bands (ev): -65.1176 -65.1176 -32.0834 -32.0827 -31.8144 -31.8136 -31.7513 -31.7512 -8.2255 -8.2250 4.8052 4.8073 5.8740 5.8750 6.9758 6.9758 15.5013 15.5053 18.8132 18.8206 22.9646 22.9712 24.8082 24.8083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 985 PWs) bands (ev): -65.1096 -65.1096 -32.1160 -32.1156 -31.8364 -31.8359 -31.7434 -31.7434 -7.8517 -7.8513 4.4638 4.4645 5.4909 5.4928 7.1957 7.1957 15.8437 15.8461 18.8542 18.8642 22.3168 22.3237 24.5136 24.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 985 PWs) bands (ev): -65.1048 -65.1048 -32.1394 -32.1392 -31.8454 -31.8452 -31.7386 -31.7386 -7.6069 -7.6067 3.8330 3.8332 5.7502 5.7510 7.3328 7.3328 15.9303 15.9310 18.7927 18.7974 22.4694 22.4720 24.1998 24.2001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 996 PWs) bands (ev): -65.1342 -65.1342 -32.0498 -32.0498 -31.7823 -31.7823 -31.7273 -31.7273 -8.6760 -8.6760 3.1899 3.1899 6.3704 6.3704 9.0796 9.0796 14.5885 14.5885 18.4545 18.4545 23.4262 23.4262 25.5237 25.5237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 991 PWs) bands (ev): -65.1317 -65.1317 -32.0528 -32.0523 -31.7810 -31.7807 -31.7404 -31.7402 -8.5923 -8.5919 3.3126 3.3141 6.4291 6.4291 8.5805 8.5813 14.7742 14.7788 18.4636 18.4643 23.7889 23.7930 25.4880 25.4881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 993 PWs) bands (ev): -65.1251 -65.1251 -32.0637 -32.0629 -31.7881 -31.7869 -31.7616 -31.7613 -8.3569 -8.3562 3.6614 3.6641 6.5909 6.5910 7.3913 7.3922 15.2064 15.2145 18.4450 18.4460 24.2348 24.2410 25.3136 25.3136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 988 PWs) bands (ev): -65.1164 -65.1164 -32.0865 -32.0855 -31.8189 -31.8177 -31.7580 -31.7578 -8.0214 -8.0206 4.1660 4.1693 6.0317 6.0326 6.8144 6.8145 15.5891 15.5985 18.4109 18.4112 23.3096 23.3103 24.8740 24.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 993 PWs) bands (ev): -65.1084 -65.1084 -32.1170 -32.1163 -31.8414 -31.8406 -31.7504 -31.7503 -7.6790 -7.6784 4.6269 4.6298 4.9605 4.9610 7.0325 7.0325 15.5287 15.5354 18.6716 18.6751 22.6238 22.6248 24.2631 24.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 986 PWs) bands (ev): -65.1036 -65.1036 -32.1390 -32.1388 -31.8506 -31.8503 -31.7454 -31.7454 -7.4559 -7.4557 4.1907 4.1911 5.1044 5.1054 7.1687 7.1687 15.2174 15.2197 19.1594 19.1623 22.5080 22.5086 23.7732 23.7791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 990 PWs) bands (ev): -65.1336 -65.1336 -32.0526 -32.0526 -31.7859 -31.7859 -31.7274 -31.7274 -8.5716 -8.5716 2.8975 2.8975 6.3125 6.3125 9.0999 9.0999 14.5774 14.5774 18.7455 18.7455 23.1979 23.1979 25.8289 25.8289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 988 PWs) bands (ev): -65.1312 -65.1312 -32.0555 -32.0550 -31.7847 -31.7843 -31.7405 -31.7403 -8.4908 -8.4903 3.0247 3.0263 6.3709 6.3709 8.6152 8.6160 14.7583 14.7636 18.6896 18.6911 23.5934 23.5971 25.7489 25.7490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 992 PWs) bands (ev): -65.1246 -65.1246 -32.0659 -32.0649 -31.7909 -31.7896 -31.7628 -31.7625 -8.2636 -8.2628 3.3876 3.3905 6.5320 6.5320 7.4525 7.4535 15.1914 15.2011 18.4970 18.4999 24.1884 24.1930 25.4508 25.4510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 994 PWs) bands (ev): -65.1159 -65.1159 -32.0878 -32.0867 -31.8207 -31.8194 -31.7605 -31.7602 -7.9400 -7.9391 3.9181 3.9217 6.1128 6.1138 6.7546 6.7547 15.5554 15.5674 18.2760 18.2792 23.5135 23.5159 24.8663 24.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 990 PWs) bands (ev): -65.1079 -65.1079 -32.1174 -32.1166 -31.8433 -31.8423 -31.7528 -31.7527 -7.6104 -7.6096 4.4807 4.4844 4.9852 4.9853 6.9720 6.9720 15.3658 15.3743 18.5565 18.5571 22.8946 22.8974 24.1678 24.1683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 986 PWs) bands (ev): -65.1032 -65.1032 -32.1390 -32.1387 -31.8525 -31.8522 -31.7479 -31.7479 -7.3960 -7.3957 4.3395 4.3401 4.8655 4.8665 7.1078 7.1078 14.9430 14.9458 19.1844 19.1862 22.7113 22.7134 23.5384 23.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 981 PWs) bands (ev): -65.1375 -65.1375 -32.0318 -32.0312 -31.7574 -31.7567 -31.7256 -31.7254 -9.3050 -9.3049 5.5211 5.5221 6.7341 6.7364 8.9495 8.9495 12.9997 13.0015 19.2447 19.2478 23.2337 23.2346 23.3984 23.4043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 981 PWs) bands (ev): -65.1350 -65.1350 -32.0359 -32.0353 -31.7555 -31.7548 -31.7391 -31.7389 -9.2050 -9.2048 5.6008 5.6018 6.7957 6.7979 8.3393 8.3400 13.3098 13.3114 19.3753 19.3791 23.3766 23.3802 23.5239 23.5278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 980 PWs) bands (ev): -65.1283 -65.1283 -32.0505 -32.0501 -31.7741 -31.7738 -31.7478 -31.7471 -8.9233 -8.9231 5.7755 5.7762 6.9621 6.9671 7.0347 7.0396 13.9666 13.9680 19.6778 19.6837 23.3599 23.3640 23.8987 23.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 983 PWs) bands (ev): -65.1195 -65.1195 -32.0792 -32.0789 -31.8079 -31.8076 -31.7398 -31.7392 -8.5188 -8.5186 5.2273 5.2274 6.4159 6.4177 7.2001 7.2011 14.7616 14.7623 19.8026 19.8111 22.9251 22.9292 24.4106 24.4180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.4454 ( 984 PWs) bands (ev): -65.1115 -65.1115 -32.1152 -32.1150 -31.8292 -31.8288 -31.7322 -31.7317 -8.1009 -8.1008 4.0478 4.0480 6.6826 6.6837 7.4279 7.4283 15.6818 15.6825 19.1511 19.1588 22.9545 22.9577 24.9515 24.9606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 987 PWs) bands (ev): -65.1067 -65.1067 -32.1405 -32.1404 -31.8378 -31.8375 -31.7277 -31.7273 -7.8251 -7.8251 3.3369 3.3371 6.8927 6.8931 7.5698 7.5699 16.7399 16.7424 17.9673 17.9722 23.5497 23.5520 24.7072 24.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 995 PWs) bands (ev): -65.1360 -65.1360 -32.0400 -32.0385 -31.7693 -31.7672 -31.7269 -31.7265 -9.0424 -9.0419 4.4717 4.4719 6.4301 6.4328 9.0056 9.0056 14.1815 14.1852 18.3342 18.3384 23.5581 23.5624 24.2603 24.2663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 987 PWs) bands (ev): -65.1336 -65.1336 -32.0434 -32.0420 -31.7674 -31.7655 -31.7402 -31.7397 -8.9489 -8.9484 4.5728 4.5738 6.4941 6.4967 8.4518 8.4527 14.4108 14.4144 18.4615 18.4663 23.8201 23.8262 24.2417 24.2498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 985 PWs) bands (ev): -65.1269 -65.1269 -32.0562 -32.0551 -31.7786 -31.7780 -31.7563 -31.7549 -8.6858 -8.6853 4.8473 4.8488 6.6699 6.6725 7.1814 7.1833 14.9042 14.9072 18.7956 18.8024 23.6937 23.7001 24.4450 24.4564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 987 PWs) bands (ev): -65.1182 -65.1182 -32.0822 -32.0814 -31.8124 -31.8115 -31.7491 -31.7477 -8.3095 -8.3090 5.0941 5.0951 5.9027 5.9048 6.9170 6.9182 15.4503 15.4522 19.1453 19.1559 22.6186 22.6245 24.8844 24.8961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 990 PWs) bands (ev): -65.1101 -65.1101 -32.1158 -32.1153 -31.8344 -31.8336 -31.7412 -31.7400 -7.9228 -7.9225 4.3480 4.3485 5.8670 5.8690 7.1557 7.1563 15.9474 15.9482 19.0676 19.0795 22.0845 22.0903 24.6092 24.6153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 984 PWs) bands (ev): -65.1053 -65.1053 -32.1397 -32.1394 -31.8434 -31.8426 -31.7363 -31.7353 -7.6691 -7.6690 3.6883 3.6891 6.1148 6.1155 7.3052 7.3054 16.2764 16.2786 18.6518 18.6568 22.4925 22.4953 23.5647 23.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 992 PWs) bands (ev): -65.1346 -65.1346 -32.0484 -32.0460 -31.7808 -31.7775 -31.7279 -31.7272 -8.7608 -8.7599 3.5828 3.5834 6.1383 6.1409 9.0636 9.0636 14.9130 14.9176 18.1671 18.1715 23.3969 23.4053 25.2996 25.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 995 PWs) bands (ev): -65.1321 -65.1321 -32.0513 -32.0490 -31.7790 -31.7760 -31.7412 -31.7406 -8.6746 -8.6737 3.6994 3.7008 6.2047 6.2072 8.5548 8.5556 15.0826 15.0879 18.2495 18.2542 23.7262 23.7359 25.1631 25.1675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 997 PWs) bands (ev): -65.1255 -65.1255 -32.0624 -32.0605 -31.7847 -31.7837 -31.7627 -31.7610 -8.4324 -8.4316 4.0281 4.0305 6.3874 6.3897 7.3489 7.3504 15.4467 15.4529 18.4556 18.4612 24.0681 24.0811 24.6577 24.6720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 988 PWs) bands (ev): -65.1168 -65.1168 -32.0856 -32.0843 -31.8170 -31.8156 -31.7578 -31.7556 -8.0870 -8.0863 4.4908 4.4936 5.9769 5.9782 6.6496 6.6507 15.7461 15.7519 18.7259 18.7329 22.8369 22.8449 24.8464 24.8602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 990 PWs) bands (ev): -65.1088 -65.1088 -32.1167 -32.1158 -31.8396 -31.8384 -31.7497 -31.7478 -7.7342 -7.7336 4.6425 4.6437 5.1675 5.1699 6.8972 6.8978 15.7438 15.7482 19.0632 19.0715 22.0597 22.0670 23.7871 23.7979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 989 PWs) bands (ev): -65.1040 -65.1040 -32.1392 -32.1387 -31.8490 -31.8479 -31.7447 -31.7430 -7.5039 -7.5037 4.0713 4.0726 5.4106 5.4116 7.0539 7.0540 15.5498 15.5538 19.3839 19.3887 22.0608 22.0682 22.7044 22.7129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 990 PWs) bands (ev): -65.1336 -65.1336 -32.0537 -32.0507 -31.7877 -31.7837 -31.7285 -31.7276 -8.5755 -8.5744 3.0755 3.0767 5.9655 5.9679 9.1001 9.1001 15.0361 15.0403 18.6069 18.6107 22.9611 22.9707 26.0422 26.0449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 992 PWs) bands (ev): -65.1312 -65.1312 -32.0563 -32.0534 -31.7859 -31.7822 -31.7418 -31.7410 -8.4943 -8.4932 3.2002 3.2022 6.0334 6.0357 8.6174 8.6182 15.1894 15.1955 18.5957 18.6001 23.3348 23.3451 25.8849 25.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 995 PWs) bands (ev): -65.1246 -65.1246 -32.0663 -32.0639 -31.7893 -31.7879 -31.7654 -31.7638 -8.2664 -8.2654 3.5546 3.5575 6.2203 6.2225 7.4579 7.4592 15.5327 15.5417 18.5382 18.5439 24.0129 24.0221 25.0764 25.0841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 990 PWs) bands (ev): -65.1159 -65.1159 -32.0879 -32.0862 -31.8199 -31.8182 -31.7628 -31.7602 -7.9420 -7.9410 4.0703 4.0738 6.1051 6.1059 6.4970 6.4976 15.7529 15.7628 18.5179 18.5237 23.3567 23.3642 24.4404 24.4505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 989 PWs) bands (ev): -65.1079 -65.1079 -32.1174 -32.1163 -31.8429 -31.8413 -31.7548 -31.7525 -7.6115 -7.6109 4.6061 4.6095 4.9943 4.9960 6.7450 6.7456 15.4990 15.5065 18.8884 18.8927 22.5750 22.5821 23.2781 23.2883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 985 PWs) bands (ev): -65.1032 -65.1032 -32.1391 -32.1384 -31.8524 -31.8510 -31.7496 -31.7476 -7.3966 -7.3964 4.3300 4.3319 4.9963 4.9973 6.9058 6.9059 15.0958 15.1013 19.5343 19.5381 21.9053 21.9135 22.6461 22.6491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 995 PWs) bands (ev): -65.1347 -65.1347 -32.0478 -32.0444 -31.7801 -31.7756 -31.7285 -31.7275 -8.7937 -8.7925 3.8634 3.8640 5.8543 5.8581 9.0575 9.0575 15.2662 15.2738 17.9543 17.9619 23.3048 23.3160 25.1765 25.1797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 997 PWs) bands (ev): -65.1323 -65.1323 -32.0507 -32.0476 -31.7780 -31.7737 -31.7421 -31.7411 -8.7066 -8.7054 3.9752 3.9766 5.9285 5.9322 8.5460 8.5469 15.4091 15.4162 18.0925 18.1005 23.6077 23.6204 24.9421 24.9471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 992 PWs) bands (ev): -65.1256 -65.1256 -32.0618 -32.0594 -31.7823 -31.7818 -31.7642 -31.7616 -8.4617 -8.4607 4.2883 4.2905 6.1344 6.1377 7.3345 7.3362 15.6867 15.6920 18.4788 18.4879 23.7556 23.7692 24.4402 24.4530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 987 PWs) bands (ev): -65.1169 -65.1169 -32.0853 -32.0836 -31.8160 -31.8144 -31.7582 -31.7550 -8.1124 -8.1116 4.7135 4.7156 5.9782 5.9803 6.4218 6.4238 15.8847 15.8874 19.0207 19.0319 22.3708 22.3782 25.0213 25.0376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 988 PWs) bands (ev): -65.1089 -65.1089 -32.1166 -32.1156 -31.8388 -31.8372 -31.7498 -31.7471 -7.7553 -7.7549 4.6241 4.6250 5.3765 5.3797 6.7048 6.7060 15.8783 15.8816 19.5110 19.5237 21.4683 21.4731 23.6644 23.6732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 989 PWs) bands (ev): -65.1041 -65.1041 -32.1394 -32.1387 -31.8482 -31.8466 -31.7446 -31.7423 -7.5222 -7.5221 4.0245 4.0263 5.6249 5.6261 6.8839 6.8843 15.7477 15.7531 19.6806 19.6869 21.5440 21.5469 22.4645 22.4685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 996 PWs) bands (ev): -65.1336 -65.1336 -32.0540 -32.0491 -31.7888 -31.7822 -31.7299 -31.7284 -8.5814 -8.5796 3.4688 3.4707 5.3270 5.3306 9.1004 9.1004 15.8980 15.9068 18.2512 18.2601 22.5999 22.6139 26.3530 26.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 996 PWs) bands (ev): -65.1312 -65.1312 -32.0566 -32.0520 -31.7863 -31.7801 -31.7437 -31.7422 -8.4999 -8.4982 3.5872 3.5895 5.4105 5.4141 8.6198 8.6205 15.9761 15.9847 18.3538 18.3633 22.9259 22.9406 25.9503 25.9543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 994 PWs) bands (ev): -65.1246 -65.1246 -32.0665 -32.0628 -31.7857 -31.7846 -31.7700 -31.7671 -8.2710 -8.2696 3.9218 3.9247 5.6429 5.6462 7.4617 7.4633 16.0986 16.1059 18.6279 18.6384 23.5355 23.5514 24.7079 24.7137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 992 PWs) bands (ev): -65.1159 -65.1159 -32.0880 -32.0856 -31.8185 -31.8163 -31.7658 -31.7612 -7.9453 -7.9442 4.4027 4.4057 5.9554 5.9584 6.1403 6.1432 16.0507 16.0557 19.0296 19.0402 22.7398 22.7515 24.3049 24.3190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 988 PWs) bands (ev): -65.1079 -65.1079 -32.1174 -32.1159 -31.8420 -31.8397 -31.7569 -31.7531 -7.6134 -7.6129 4.8123 4.8138 5.0918 5.0956 6.2993 6.3008 15.7262 15.7325 19.5421 19.5519 21.7040 21.7102 23.0338 23.0399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 989 PWs) bands (ev): -65.1032 -65.1032 -32.1392 -32.1382 -31.8518 -31.8496 -31.7514 -31.7481 -7.3977 -7.3976 4.3160 4.3190 5.2837 5.2849 6.5067 6.5071 15.3782 15.3871 20.1515 20.1603 20.8985 20.9045 22.3461 22.3515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 999 PWs) bands (ev): -65.1332 -65.1332 -32.0565 -32.0509 -31.7921 -31.7847 -31.7304 -31.7287 -8.4974 -8.4953 3.3345 3.3371 5.1172 5.1206 9.1170 9.1170 16.0009 16.0088 18.6718 18.6808 22.1420 22.1574 27.0103 27.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 1001 PWs) bands (ev): -65.1308 -65.1308 -32.0588 -32.0537 -31.7895 -31.7825 -31.7444 -31.7427 -8.4181 -8.4162 3.4551 3.4580 5.2044 5.2077 8.6477 8.6483 16.0700 16.0782 18.7079 18.7177 22.5178 22.5336 26.6052 26.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 987 PWs) bands (ev): -65.1242 -65.1242 -32.0682 -32.0641 -31.7873 -31.7854 -31.7719 -31.7693 -8.1957 -8.1941 3.7967 3.8000 5.4471 5.4502 7.5110 7.5126 16.1745 16.1826 18.8104 18.8215 23.3688 23.3842 25.0247 25.0281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 990 PWs) bands (ev): -65.1155 -65.1155 -32.0890 -32.0863 -31.8193 -31.8170 -31.7687 -31.7636 -7.8794 -7.8783 4.2914 4.2949 5.7786 5.7815 6.2021 6.2049 16.0781 16.0845 19.0115 19.0222 23.2999 23.3015 23.7868 23.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 980 PWs) bands (ev): -65.1075 -65.1075 -32.1178 -32.1161 -31.8431 -31.8406 -31.7596 -31.7553 -7.5576 -7.5570 4.8102 4.8135 5.0690 5.0720 6.1416 6.1430 15.6641 15.6718 19.3960 19.4041 21.9262 21.9295 23.0039 23.0077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 988 PWs) bands (ev): -65.1028 -65.1028 -32.1392 -32.1380 -31.8531 -31.8506 -31.7541 -31.7504 -7.3487 -7.3485 4.4338 4.4373 5.1599 5.1610 6.3592 6.3597 15.2526 15.2630 19.9601 19.9660 20.8376 20.8439 22.6421 22.6487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1005 PWs) bands (ev): -65.1331 -65.1331 -32.0574 -32.0509 -31.7938 -31.7850 -31.7313 -31.7293 -8.4684 -8.4659 3.7116 3.7152 4.4937 4.4968 9.1236 9.1236 16.5469 16.5576 18.6981 18.7121 21.6699 21.6884 27.8018 27.8018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 1002 PWs) bands (ev): -65.1306 -65.1306 -32.0597 -32.0536 -31.7908 -31.7824 -31.7456 -31.7435 -8.3898 -8.3875 3.8260 3.8296 4.5931 4.5964 8.6590 8.6595 16.5433 16.5531 18.7940 18.8083 22.0513 22.0700 26.9838 26.9866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 990 PWs) bands (ev): -65.1240 -65.1240 -32.0689 -32.0641 -31.7844 -31.7825 -31.7766 -31.7735 -8.1693 -8.1675 4.1485 4.1520 4.8725 4.8759 7.5302 7.5319 16.4767 16.4834 19.0384 19.0529 22.9551 22.9741 25.0110 25.0115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 987 PWs) bands (ev): -65.1154 -65.1154 -32.0894 -32.0862 -31.8188 -31.8159 -31.7715 -31.7653 -7.8559 -7.8547 4.6115 4.6146 5.2704 5.2737 6.2188 6.2216 16.2299 16.2322 19.3366 19.3501 23.0206 23.0289 23.9149 23.9246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 980 PWs) bands (ev): -65.1074 -65.1074 -32.1179 -32.1159 -31.8430 -31.8400 -31.7618 -31.7567 -7.5372 -7.5366 5.0469 5.0484 5.1557 5.1606 5.6762 5.6788 15.7850 15.7931 19.5502 19.5593 21.7158 21.7196 23.1003 23.1072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 984 PWs) bands (ev): -65.1027 -65.1027 -32.1392 -32.1378 -31.8531 -31.8502 -31.7560 -31.7516 -7.3304 -7.3303 4.4706 4.4747 5.4184 5.4198 5.9405 5.9415 15.4039 15.4171 19.5641 19.5664 21.0967 21.1077 22.6692 22.6807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.3924 ev ! total energy = -159.30424802 Ry Harris-Foulkes estimate = -159.30424802 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -91.95384363 Ry hartree contribution = 50.86189536 Ry xc contribution = -25.31601436 Ry ewald contribution = -92.89628539 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file MgO.save init_run : 0.64s CPU 0.98s WALL ( 1 calls) electrons : 21.19s CPU 21.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.57s WALL ( 1 calls) potinit : 0.02s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 18.27s CPU 18.59s WALL ( 13 calls) sum_band : 2.81s CPU 2.88s WALL ( 13 calls) v_of_rho : 0.03s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.03s CPU 0.04s WALL ( 14 calls) newd : 0.04s CPU 0.07s WALL ( 14 calls) mix_rho : 0.03s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 2268 calls) cegterg : 17.51s CPU 18.17s WALL ( 1092 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.09s WALL ( 1092 calls) addusdens : 0.02s CPU 0.03s WALL ( 13 calls) Called by *egterg: h_psi : 10.91s CPU 12.75s WALL ( 4205 calls) s_psi : 0.24s CPU 0.29s WALL ( 4205 calls) g_psi : 0.02s CPU 0.02s WALL ( 3029 calls) cdiaghg : 4.12s CPU 4.31s WALL ( 4121 calls) cegterg:over : 0.36s CPU 0.38s WALL ( 3029 calls) cegterg:upda : 0.07s CPU 0.08s WALL ( 3029 calls) cegterg:last : 0.04s CPU 0.04s WALL ( 1092 calls) Called by h_psi: h_psi:vloc : 10.43s CPU 12.23s WALL ( 4205 calls) h_psi:vnl : 0.48s CPU 0.51s WALL ( 4205 calls) add_vuspsi : 0.15s CPU 0.18s WALL ( 4205 calls) General routines calbec : 0.41s CPU 0.41s WALL ( 5297 calls) fft : 0.07s CPU 0.10s WALL ( 418 calls) ffts : 0.02s CPU 0.01s WALL ( 108 calls) fftw : 12.45s CPU 14.21s WALL ( 306672 calls) interpolate : 0.03s CPU 0.03s WALL ( 108 calls) Parallel routines fft_scatter : 9.04s CPU 9.97s WALL ( 307198 calls) PWSCF : 24.10s CPU 27.40s WALL This run was terminated on: 13:22:48 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=