Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 0:51 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 38 13 4 1428 293 50 Max 39 14 5 1435 308 55 Sum 1373 489 145 51515 10849 1867 bravais-lattice index = 14 lattice parameter (alat) = 5.1949 a.u. unit-cell volume = 186.1906 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 646.0000 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)= 5.194857 celldm(2)= 1.000000 celldm(3)= 1.328119 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.328119 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.752944 ) PseudoPot. # 1 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ir 17.00 192.21700 Ir( 1.00) V 13.00 50.94150 V( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1075635), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2151270), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3226905), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1075635), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2151270), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.3226905), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1075635), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2151270), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.3226905), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1075635), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2151270), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.3226905), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1075635), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2151270), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.3226905), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1075635), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2151270), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.3226905), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1075635), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2151270), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.3226905), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1075635), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2151270), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.3226905), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1075635), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2151270), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.3226905), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1075635), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2151270), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.3226905), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1075635), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2151270), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.3226905), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1075635), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2151270), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.3226905), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1075635), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2151270), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.3226905), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1075635), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2151270), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.3226905), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1075635), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2151270), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.3226905), wk = 0.0141093 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1428571), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2857143), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.4285714), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1428571), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2857143), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.4285714), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1428571), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2857143), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.4285714), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1428571), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2857143), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.4285714), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1428571), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2857143), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.4285714), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1428571), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2857143), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.4285714), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1428571), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2857143), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.4285714), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1428571), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2857143), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.4285714), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1428571), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2857143), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.4285714), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1428571), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2857143), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.4285714), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1428571), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2857143), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.4285714), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1428571), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2857143), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.4285714), wk = 0.0141093 Dense grid: 51515 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 10849 G-vectors FFT dimensions: ( 25, 25, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 94, 38) NL pseudopotentials 0.05 Mb ( 47, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1432) G-vector shells 0.01 Mb ( 667) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 94, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 68, 2, 38) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 29.99894, renormalised to 30.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 33.4 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 2.4 total cpu time spent up to now is 6.9 secs total energy = -370.82944627 Ry Harris-Foulkes estimate = -370.90753627 Ry estimated scf accuracy < 0.11158640 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 3.2 total cpu time spent up to now is 9.7 secs total energy = -370.77543280 Ry Harris-Foulkes estimate = -370.91391675 Ry estimated scf accuracy < 0.38085498 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 3.3 total cpu time spent up to now is 12.4 secs total energy = -370.83212902 Ry Harris-Foulkes estimate = -370.93399309 Ry estimated scf accuracy < 0.52797572 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 2.6 total cpu time spent up to now is 14.6 secs total energy = -370.87271622 Ry Harris-Foulkes estimate = -370.87374536 Ry estimated scf accuracy < 0.00486449 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16.8 secs total energy = -370.87343090 Ry Harris-Foulkes estimate = -370.87347942 Ry estimated scf accuracy < 0.00029636 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-07, avg # of iterations = 2.9 total cpu time spent up to now is 19.0 secs total energy = -370.87347506 Ry Harris-Foulkes estimate = -370.87347634 Ry estimated scf accuracy < 0.00000274 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-09, avg # of iterations = 3.5 total cpu time spent up to now is 21.7 secs total energy = -370.87347649 Ry Harris-Foulkes estimate = -370.87347731 Ry estimated scf accuracy < 0.00000398 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-09, avg # of iterations = 1.9 total cpu time spent up to now is 23.6 secs total energy = -370.87347694 Ry Harris-Foulkes estimate = -370.87347698 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-10, avg # of iterations = 2.3 total cpu time spent up to now is 25.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1337 PWs) bands (ev): -70.6958 -70.6958 -42.9068 -42.9068 -37.4703 -37.4703 -23.9652 -23.9652 -23.8093 -23.8093 -17.1791 -17.1791 -16.3815 -16.3815 -16.2186 -16.2186 12.3226 12.3226 15.4819 15.4819 15.6538 15.6538 19.1032 19.1032 19.4260 19.4260 20.7960 20.7960 21.3582 21.3582 22.6257 22.6257 23.8661 23.8661 24.1670 24.1670 24.4147 24.4147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9724 0.9724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1076 ( 1357 PWs) bands (ev): -70.6958 -70.6958 -42.9071 -42.9071 -37.4703 -37.4703 -23.9643 -23.9643 -23.8086 -23.8086 -17.1836 -17.1836 -16.3885 -16.3885 -16.2206 -16.2206 12.5942 12.5942 15.6496 15.6496 15.7416 15.7416 19.2002 19.2002 19.5347 19.5347 20.6374 20.6374 21.3898 21.3898 22.4076 22.4076 23.7137 23.7137 23.7581 23.7581 24.0599 24.0599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7752 0.7752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2151 ( 1361 PWs) bands (ev): -70.6957 -70.6957 -42.9080 -42.9080 -37.4697 -37.4697 -23.9623 -23.9623 -23.8067 -23.8067 -17.1933 -17.1933 -16.4037 -16.4037 -16.2241 -16.2241 13.3058 13.3058 15.9623 15.9623 16.1025 16.1025 19.4363 19.4363 19.8213 19.8213 20.2394 20.2394 21.4720 21.4720 21.5262 21.5262 22.5658 22.5658 23.0476 23.0476 23.1681 23.1681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0082 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3227 ( 1348 PWs) bands (ev): -70.6955 -70.6955 -42.9086 -42.9086 -37.4690 -37.4690 -23.9605 -23.9605 -23.8051 -23.8051 -17.2011 -17.2011 -16.4154 -16.4154 -16.2269 -16.2269 14.0357 14.0357 16.1705 16.1705 16.6662 16.6662 19.3432 19.3432 19.8131 19.8131 20.2282 20.2282 20.3718 20.3718 21.7026 21.7026 22.0014 22.0014 22.3478 22.3478 22.4433 22.4433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111-0.0000 ( 1351 PWs) bands (ev): -70.6936 -70.6936 -42.9018 -42.9018 -37.4766 -37.4766 -23.9708 -23.9708 -23.8327 -23.8327 -17.1885 -17.1885 -16.3941 -16.3941 -16.2386 -16.2386 12.6588 12.6588 15.6634 15.6634 15.8977 15.8977 18.9714 18.9714 19.4358 19.4358 20.8262 20.8262 21.2245 21.2245 22.5680 22.5680 22.8486 22.8486 23.5873 23.5873 24.1532 24.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.1076 ( 1346 PWs) bands (ev): -70.6935 -70.6935 -42.9021 -42.9021 -37.4764 -37.4764 -23.9706 -23.9706 -23.8321 -23.8321 -17.1916 -17.1916 -16.3999 -16.3999 -16.2396 -16.2396 12.9194 12.9194 15.8117 15.8117 15.9976 15.9976 19.0149 19.0149 19.4903 19.4903 20.7785 20.7785 21.2120 21.2120 22.2200 22.2200 22.5746 22.5746 23.2947 23.2947 24.1106 24.1106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.2151 ( 1346 PWs) bands (ev): -70.6934 -70.6934 -42.9027 -42.9027 -37.4760 -37.4760 -23.9702 -23.9702 -23.8308 -23.8308 -17.1989 -17.1989 -16.4131 -16.4131 -16.2420 -16.2420 13.6039 13.6039 16.1167 16.1167 16.3296 16.3296 19.0623 19.0623 19.6468 19.6468 20.5945 20.5945 21.0367 21.0367 21.3056 21.3056 22.2437 22.2437 22.8570 22.8570 23.8473 23.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.3227 ( 1351 PWs) bands (ev): -70.6934 -70.6934 -42.9032 -42.9032 -37.4758 -37.4758 -23.9698 -23.9698 -23.8298 -23.8298 -17.2048 -17.2048 -16.4234 -16.4234 -16.2442 -16.2442 14.3163 14.3163 16.3602 16.3602 16.7354 16.7354 18.9940 18.9940 19.6479 19.6479 20.1457 20.1457 20.5601 20.5601 21.0666 21.0666 22.2016 22.2016 22.7655 22.7655 22.9451 22.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222-0.0000 ( 1351 PWs) bands (ev): -70.6880 -70.6880 -42.8893 -42.8893 -37.4922 -37.4922 -24.0109 -24.0109 -23.8643 -23.8643 -17.2162 -17.2162 -16.4399 -16.4399 -16.2689 -16.2689 13.5641 13.5641 16.0781 16.0781 16.6408 16.6408 18.4688 18.4688 19.6729 19.6729 20.5308 20.5308 21.1263 21.1263 21.5039 21.5039 22.7222 22.7222 22.9532 22.9532 23.7637 23.7637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.1076 ( 1354 PWs) bands (ev): -70.6880 -70.6880 -42.8893 -42.8893 -37.4924 -37.4924 -24.0126 -24.0126 -23.8643 -23.8643 -17.2167 -17.2167 -16.4432 -16.4432 -16.2692 -16.2692 13.7713 13.7713 16.1789 16.1789 16.7642 16.7642 18.4487 18.4487 19.5720 19.5720 20.6106 20.6106 21.0842 21.0842 21.2612 21.2612 22.6116 22.6116 22.7250 22.7250 23.9773 23.9773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.2151 ( 1339 PWs) bands (ev): -70.6878 -70.6878 -42.8894 -42.8894 -37.4925 -37.4925 -24.0164 -24.0164 -23.8645 -23.8645 -17.2176 -17.2176 -16.4500 -16.4500 -16.2698 -16.2698 14.3037 14.3037 16.3664 16.3664 17.1048 17.1048 18.4144 18.4144 19.4877 19.4877 20.4493 20.4493 20.7255 20.7255 21.0096 21.0096 22.4163 22.4163 22.7794 22.7794 24.0677 24.0677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.3227 ( 1353 PWs) bands (ev): -70.6878 -70.6878 -42.8894 -42.8894 -37.4929 -37.4929 -24.0194 -24.0194 -23.8649 -23.8649 -17.2186 -17.2186 -16.4556 -16.4556 -16.2708 -16.2708 14.8443 14.8443 16.4837 16.4837 17.2592 17.2592 18.7455 18.7455 19.5409 19.5409 19.9426 19.9426 20.1865 20.1865 20.9080 20.9080 22.6672 22.6672 23.2507 23.2507 23.6967 23.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 1360 PWs) bands (ev): -70.6817 -70.6817 -42.8750 -42.8750 -37.5102 -37.5102 -24.0894 -24.0894 -23.8652 -23.8652 -17.2561 -17.2561 -16.5044 -16.5044 -16.2809 -16.2809 14.7262 14.7262 16.6557 16.6557 17.4559 17.4559 18.0093 18.0093 19.7819 19.7819 20.3309 20.3309 20.6518 20.6518 20.8165 20.8165 22.3814 22.3814 23.2115 23.2115 23.3453 23.3453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1076 ( 1364 PWs) bands (ev): -70.6817 -70.6817 -42.8747 -42.8747 -37.5107 -37.5107 -24.0928 -24.0928 -23.8665 -23.8665 -17.2536 -17.2536 -16.5044 -16.5044 -16.2805 -16.2805 14.7954 14.7954 16.6253 16.6253 17.4553 17.4553 18.2535 18.2535 19.5332 19.5332 20.2912 20.2912 20.6754 20.6754 20.8817 20.8817 22.4340 22.4340 23.2134 23.2134 23.5862 23.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.2151 ( 1358 PWs) bands (ev): -70.6816 -70.6816 -42.8742 -42.8742 -37.5117 -37.5117 -24.1002 -24.1002 -23.8695 -23.8695 -17.2477 -17.2477 -16.5043 -16.5043 -16.2796 -16.2796 14.9608 14.9608 16.3356 16.3356 17.9325 17.9325 18.6501 18.6501 19.2794 19.2794 19.9608 19.9608 20.6652 20.6652 21.0382 21.0382 22.8996 22.8996 23.0423 23.0423 23.9922 23.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3227 ( 1357 PWs) bands (ev): -70.6815 -70.6815 -42.8738 -42.8738 -37.5125 -37.5125 -24.1062 -24.1062 -23.8720 -23.8720 -17.2431 -17.2431 -16.5042 -16.5042 -16.2789 -16.2789 15.1389 15.1389 16.0033 16.0033 18.6370 18.6370 18.8155 18.8155 19.3686 19.3686 19.6654 19.6654 20.4880 20.4880 21.1740 21.1740 23.1321 23.1321 23.5936 23.5936 24.0053 24.0053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444-0.0000 ( 1364 PWs) bands (ev): -70.6776 -70.6776 -42.8656 -42.8656 -37.5221 -37.5221 -24.1470 -24.1470 -23.8582 -23.8582 -17.2876 -17.2876 -16.5459 -16.5459 -16.2830 -16.2830 15.6004 15.6004 17.1508 17.1508 17.5678 17.5678 18.1472 18.1472 19.5458 19.5458 20.2123 20.2123 20.3501 20.3501 20.7238 20.7238 22.0655 22.0655 22.7561 22.7561 24.3295 24.3295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.1076 ( 1364 PWs) bands (ev): -70.6775 -70.6775 -42.8652 -42.8652 -37.5227 -37.5227 -24.1512 -24.1512 -23.8606 -23.8606 -17.2830 -17.2830 -16.5439 -16.5439 -16.2820 -16.2820 15.5203 15.5203 16.7012 16.7012 17.6003 17.6003 18.8688 18.8688 19.3677 19.3677 20.2463 20.2463 20.4849 20.4849 20.5252 20.5252 22.5213 22.5213 23.0874 23.0874 24.2127 24.2127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.2151 ( 1353 PWs) bands (ev): -70.6774 -70.6774 -42.8642 -42.8642 -37.5241 -37.5241 -24.1607 -24.1607 -23.8656 -23.8656 -17.2727 -17.2727 -16.5396 -16.5396 -16.2793 -16.2793 15.3487 15.3487 16.0352 16.0352 18.1611 18.1611 18.9718 18.9718 19.7285 19.7285 19.9494 19.9494 20.8283 20.8283 21.0120 21.0120 23.2610 23.2610 23.6223 23.6223 23.9027 23.9027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.3227 ( 1359 PWs) bands (ev): -70.6773 -70.6773 -42.8635 -42.8635 -37.5253 -37.5253 -24.1684 -24.1684 -23.8697 -23.8697 -17.2648 -17.2648 -16.5363 -16.5363 -16.2773 -16.2773 15.2349 15.2349 15.6400 15.6400 18.5528 18.5528 18.9340 18.9340 19.5086 19.5086 20.6621 20.6621 21.1099 21.1099 21.6366 21.6366 23.3246 23.3246 23.8413 23.8413 24.0678 24.0678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111-0.0000 ( 1357 PWs) bands (ev): -70.6914 -70.6914 -42.8969 -42.8969 -37.4828 -37.4828 -23.9719 -23.9719 -23.8606 -23.8606 -17.1971 -17.1971 -16.4018 -16.4018 -16.2623 -16.2623 12.9914 12.9914 15.8803 15.8803 16.0910 16.0910 18.8060 18.8060 19.4077 19.4077 20.7188 20.7188 21.2073 21.2073 22.1354 22.1354 22.6193 22.6193 23.3057 23.3057 24.3009 24.3009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.1076 ( 1348 PWs) bands (ev): -70.6913 -70.6913 -42.8971 -42.8971 -37.4826 -37.4826 -23.9723 -23.9723 -23.8602 -23.8602 -17.1993 -17.1993 -16.4071 -16.4071 -16.2627 -16.2627 13.2456 13.2456 16.0468 16.0468 16.1658 16.1658 18.8427 18.8427 19.3755 19.3755 20.6923 20.6923 21.1044 21.1044 21.8363 21.8363 22.5546 22.5546 23.3312 23.3312 23.9206 23.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.2151 ( 1350 PWs) bands (ev): -70.6912 -70.6912 -42.8975 -42.8975 -37.4825 -37.4825 -23.9731 -23.9731 -23.8595 -23.8595 -17.2047 -17.2047 -16.4189 -16.4189 -16.2641 -16.2641 13.9172 13.9172 16.3506 16.3506 16.4627 16.4627 18.8724 18.8724 19.3237 19.3237 20.3698 20.3698 20.9434 20.9434 21.3632 21.3632 22.5208 22.5208 23.0761 23.0761 23.1722 23.1722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9608 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.3227 ( 1351 PWs) bands (ev): -70.6912 -70.6912 -42.8978 -42.8978 -37.4824 -37.4824 -23.9737 -23.9737 -23.8590 -23.8590 -17.2091 -17.2091 -16.4280 -16.4280 -16.2653 -16.2653 14.6351 14.6351 16.5231 16.5231 16.8220 16.8220 18.7664 18.7664 19.3593 19.3593 19.9309 19.9309 20.7742 20.7742 21.0311 21.0311 22.3467 22.3467 22.4444 22.4444 23.3004 23.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222-0.0000 ( 1358 PWs) bands (ev): -70.6859 -70.6859 -42.8842 -42.8842 -37.4985 -37.4985 -24.0048 -24.0048 -23.9000 -23.9000 -17.2226 -17.2226 -16.4381 -16.4381 -16.3001 -16.3001 13.8794 13.8794 16.2975 16.2975 16.7692 16.7692 18.3176 18.3176 19.3355 19.3355 20.2147 20.2147 21.3448 21.3448 21.4508 21.4508 22.6493 22.6493 22.8495 22.8495 24.0833 24.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.0375 0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.1076 ( 1356 PWs) bands (ev): -70.6858 -70.6858 -42.8842 -42.8842 -37.4986 -37.4986 -24.0067 -24.0067 -23.9002 -23.9002 -17.2229 -17.2229 -16.4412 -16.4412 -16.3000 -16.3000 14.0950 14.0950 16.4230 16.4230 16.8629 16.8629 18.3141 18.3141 19.2023 19.2023 20.0418 20.0418 21.2552 21.2552 21.5921 21.5921 22.5915 22.5915 22.8553 22.8553 23.9133 23.9133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.2151 ( 1354 PWs) bands (ev): -70.6857 -70.6857 -42.8842 -42.8842 -37.4989 -37.4989 -24.0107 -24.0107 -23.9008 -23.9008 -17.2236 -17.2236 -16.4480 -16.4480 -16.3002 -16.3002 14.6547 14.6547 16.6261 16.6261 17.1555 17.1555 18.2917 18.2917 19.0480 19.0480 19.7256 19.7256 21.0934 21.0934 21.4843 21.4843 22.3701 22.3701 23.1194 23.1194 23.5519 23.5519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.3227 ( 1351 PWs) bands (ev): -70.6856 -70.6856 -42.8842 -42.8842 -37.4992 -37.4992 -24.0138 -24.0138 -23.9013 -23.9013 -17.2242 -17.2242 -16.4532 -16.4532 -16.3004 -16.3004 15.2483 15.2483 16.6688 16.6688 17.2750 17.2750 18.5398 18.5398 19.1438 19.1438 19.6037 19.6037 20.3614 20.3614 21.3675 21.3675 22.3383 22.3383 22.8853 22.8853 23.8583 23.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9467 0.9467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333-0.0000 ( 1357 PWs) bands (ev): -70.6795 -70.6795 -42.8699 -42.8699 -37.5163 -37.5163 -24.0866 -24.0866 -23.8982 -23.8982 -17.2598 -17.2598 -16.4990 -16.4990 -16.3134 -16.3134 15.0155 15.0155 16.8012 16.8012 17.4011 17.4011 17.8523 17.8523 19.1826 19.1826 19.7251 19.7251 21.2053 21.2053 21.4589 21.4589 22.3618 22.3618 23.2985 23.2985 23.5909 23.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.1076 ( 1355 PWs) bands (ev): -70.6795 -70.6795 -42.8696 -42.8696 -37.5168 -37.5168 -24.0894 -24.0894 -23.8996 -23.8996 -17.2579 -17.2579 -16.4993 -16.4993 -16.3131 -16.3131 15.1125 15.1125 16.8287 16.8287 17.3550 17.3550 18.0407 18.0407 19.1095 19.1095 19.6195 19.6195 21.1412 21.1412 21.5103 21.5103 22.5844 22.5844 23.1977 23.1977 23.6854 23.6854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.2151 ( 1349 PWs) bands (ev): -70.6793 -70.6793 -42.8691 -42.8691 -37.5177 -37.5177 -24.0959 -24.0959 -23.9028 -23.9028 -17.2533 -17.2533 -16.4997 -16.4997 -16.3125 -16.3125 15.3329 15.3329 16.5486 16.5486 17.8025 17.8025 18.3783 18.3783 19.0430 19.0430 19.4580 19.4580 20.9626 20.9626 21.4217 21.4217 22.8112 22.8112 23.4429 23.4429 23.7553 23.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2489 0.2489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.3227 ( 1353 PWs) bands (ev): -70.6793 -70.6793 -42.8686 -42.8686 -37.5185 -37.5185 -24.1012 -24.1012 -23.9054 -23.9054 -17.2498 -17.2498 -16.5002 -16.5002 -16.3123 -16.3123 15.5618 15.5618 16.1948 16.1948 18.2825 18.2825 18.7656 18.7656 19.1614 19.1614 19.4897 19.4897 20.4568 20.4568 21.4173 21.4173 22.7734 22.7734 23.3679 23.3679 24.3311 24.3311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3138 0.3138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.0000 ( 1359 PWs) bands (ev): -70.6754 -70.6754 -42.8605 -42.8605 -37.5281 -37.5281 -24.1461 -24.1461 -23.8897 -23.8897 -17.2894 -17.2894 -16.5399 -16.5399 -16.3147 -16.3147 15.9359 15.9359 17.1082 17.1082 17.3879 17.3879 17.6924 17.6924 19.0849 19.0849 19.6021 19.6021 21.1441 21.1441 21.8019 21.8019 22.2254 22.2254 22.9992 22.9992 24.3258 24.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.1076 ( 1357 PWs) bands (ev): -70.6753 -70.6753 -42.8601 -42.8601 -37.5287 -37.5287 -24.1496 -24.1496 -23.8920 -23.8920 -17.2859 -17.2859 -16.5387 -16.5387 -16.3140 -16.3140 15.8769 15.8769 16.7255 16.7255 17.4759 17.4759 18.0799 18.0799 19.1732 19.1732 19.7520 19.7520 21.0675 21.0675 21.3171 21.3171 22.8682 22.8682 23.3180 23.3180 24.2450 24.2450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.2151 ( 1354 PWs) bands (ev): -70.6752 -70.6752 -42.8592 -42.8592 -37.5301 -37.5301 -24.1576 -24.1576 -23.8969 -23.8969 -17.2781 -17.2781 -16.5357 -16.5357 -16.3125 -16.3125 15.7322 15.7322 16.1810 16.1810 17.9846 17.9846 18.3856 18.3856 19.2730 19.2730 20.1668 20.1668 20.9422 20.9422 21.2188 21.2188 23.3913 23.3913 23.8709 23.8709 24.1166 24.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.3227 ( 1356 PWs) bands (ev): -70.6752 -70.6752 -42.8584 -42.8584 -37.5312 -37.5312 -24.1642 -24.1642 -23.9007 -23.9007 -17.2720 -17.2720 -16.5335 -16.5335 -16.3113 -16.3113 15.6418 15.6418 15.8379 15.8379 18.1808 18.1808 18.7555 18.7555 19.4128 19.4128 20.5012 20.5012 21.0812 21.0812 21.3698 21.3698 23.1442 23.1442 23.8559 23.8559 24.6293 24.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9375 0.9375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222-0.0000 ( 1363 PWs) bands (ev): -70.6803 -70.6803 -42.8715 -42.8715 -37.5141 -37.5141 -23.9898 -23.9898 -23.9887 -23.9887 -17.2426 -17.2426 -16.4419 -16.4419 -16.3655 -16.3655 14.6665 14.6665 16.6335 16.6335 17.3226 17.3226 17.9366 17.9366 18.6494 18.6494 19.6270 19.6270 21.6566 21.6566 21.8418 21.8418 22.2834 22.2834 22.9629 22.9629 24.3580 24.3580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.1076 ( 1354 PWs) bands (ev): -70.6803 -70.6803 -42.8713 -42.8713 -37.5143 -37.5143 -23.9933 -23.9933 -23.9878 -23.9878 -17.2424 -17.2424 -16.4445 -16.4445 -16.3649 -16.3649 14.8931 14.8931 16.8127 16.8127 17.3482 17.3482 17.9791 17.9791 18.4470 18.4470 19.4196 19.4196 21.7384 21.7384 21.8474 21.8474 22.3929 22.3929 23.0833 23.0833 23.9852 23.9852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.2151 ( 1351 PWs) bands (ev): -70.6801 -70.6801 -42.8711 -42.8711 -37.5149 -37.5149 -23.9993 -23.9993 -23.9879 -23.9879 -17.2423 -17.2423 -16.4504 -16.4504 -16.3639 -16.3639 15.4833 15.4833 17.1845 17.1845 17.3846 17.3846 17.9850 17.9850 18.2816 18.2816 19.1434 19.1434 21.4362 21.4362 21.8454 21.8454 22.3947 22.3947 23.1681 23.1681 23.7524 23.7524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1022 0.1022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.3227 ( 1351 PWs) bands (ev): -70.6801 -70.6801 -42.8708 -42.8708 -37.5154 -37.5154 -24.0038 -24.0038 -23.9882 -23.9882 -17.2423 -17.2423 -16.4550 -16.4550 -16.3632 -16.3632 16.1651 16.1651 16.9938 16.9938 17.4203 17.4203 18.0997 18.0997 18.5927 18.5927 19.3239 19.3239 20.4532 20.4532 22.0042 22.0042 22.2154 22.2154 22.4730 22.4730 24.6525 24.6525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333-0.0000 ( 1358 PWs) bands (ev): -70.6740 -70.6740 -42.8569 -42.8569 -37.5320 -37.5320 -24.0881 -24.0881 -23.9719 -23.9719 -17.2728 -17.2728 -16.4855 -16.4855 -16.3913 -16.3913 15.5332 15.5332 16.7108 16.7108 17.4138 17.4138 17.8473 17.8473 18.2763 18.2763 19.7014 19.7014 21.9191 21.9191 22.1951 22.1951 22.4880 22.4880 23.3129 23.3129 24.1629 24.1629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.1076 ( 1355 PWs) bands (ev): -70.6739 -70.6739 -42.8566 -42.8566 -37.5324 -37.5324 -24.0894 -24.0894 -23.9740 -23.9740 -17.2722 -17.2722 -16.4864 -16.4864 -16.3916 -16.3916 15.7157 15.7157 16.8717 16.8717 17.4174 17.4174 17.7475 17.7475 18.3348 18.3348 19.5287 19.5287 21.8442 21.8442 21.9942 21.9942 22.8998 22.8998 23.4105 23.4105 23.9326 23.9326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.2151 ( 1345 PWs) bands (ev): -70.6738 -70.6738 -42.8561 -42.8561 -37.5331 -37.5331 -24.0924 -24.0924 -23.9786 -23.9786 -17.2710 -17.2710 -16.4884 -16.4884 -16.3922 -16.3922 16.1203 16.1203 17.0753 17.0753 17.3848 17.3848 17.9924 17.9924 18.3724 18.3724 19.3084 19.3084 21.3496 21.3496 22.0216 22.0216 22.7241 22.7241 23.4656 23.4656 24.3392 24.3392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.3227 ( 1345 PWs) bands (ev): -70.6737 -70.6737 -42.8556 -42.8556 -37.5338 -37.5338 -24.0950 -24.0950 -23.9821 -23.9821 -17.2701 -17.2701 -16.4902 -16.4902 -16.3927 -16.3927 16.4599 16.4599 16.8493 16.8493 17.6130 17.6130 18.2327 18.2327 18.8237 18.8237 19.4350 19.4350 20.4538 20.4538 21.9791 21.9791 22.4925 22.4925 23.1025 23.1025 25.3099 25.3099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444-0.0000 ( 1351 PWs) bands (ev): -70.6698 -70.6698 -42.8473 -42.8473 -37.5437 -37.5437 -24.1516 -24.1516 -23.9604 -23.9604 -17.2975 -17.2975 -16.5261 -16.5261 -16.3899 -16.3899 16.1627 16.1627 16.5411 16.5411 17.0552 17.0552 17.7612 17.7612 18.2166 18.2166 20.3887 20.3887 22.2345 22.2345 22.6092 22.6092 22.8946 22.8946 23.6085 23.6085 24.2808 24.2808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.1076 ( 1345 PWs) bands (ev): -70.6698 -70.6698 -42.8470 -42.8470 -37.5441 -37.5441 -24.1531 -24.1531 -23.9627 -23.9627 -17.2965 -17.2965 -16.5263 -16.5263 -16.3903 -16.3903 16.1851 16.1851 16.6907 16.6907 17.0873 17.0873 17.7548 17.7548 18.3406 18.3406 20.3216 20.3216 21.8777 21.8777 22.1092 22.1092 23.4297 23.4297 23.8798 23.8798 24.3723 24.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.2151 ( 1353 PWs) bands (ev): -70.6697 -70.6697 -42.8462 -42.8462 -37.5453 -37.5453 -24.1569 -24.1569 -23.9677 -23.9677 -17.2947 -17.2947 -16.5268 -16.5268 -16.3916 -16.3916 16.1958 16.1958 16.8720 16.8720 17.1976 17.1976 18.1006 18.1006 18.5124 18.5124 20.2629 20.2629 21.1908 21.1908 21.9623 21.9623 23.3086 23.3086 23.9962 23.9962 25.1513 25.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.3227 ( 1354 PWs) bands (ev): -70.6696 -70.6696 -42.8456 -42.8456 -37.5461 -37.5461 -24.1600 -24.1600 -23.9716 -23.9716 -17.2932 -17.2932 -16.5272 -16.5272 -16.3926 -16.3926 16.2051 16.2051 16.8244 16.8244 17.3360 17.3360 18.2999 18.2999 19.2777 19.2777 20.2236 20.2236 20.5637 20.5637 21.9295 21.9295 22.9691 22.9691 23.7864 23.7864 26.0230 26.0230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 1345 PWs) bands (ev): -70.6677 -70.6677 -42.8421 -42.8421 -37.5498 -37.5498 -24.1319 -24.1319 -24.0114 -24.0114 -17.2943 -17.2943 -16.4777 -16.4777 -16.4635 -16.4635 15.6701 15.6701 16.3347 16.3347 16.9937 16.9937 17.3284 17.3284 19.3348 19.3348 20.3964 20.3964 22.5103 22.5103 22.8452 22.8452 22.9755 22.9755 23.4396 23.4396 24.4391 24.4391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1076 ( 1351 PWs) bands (ev): -70.6676 -70.6676 -42.8418 -42.8418 -37.5502 -37.5502 -24.1314 -24.1314 -24.0143 -24.0143 -17.2954 -17.2954 -16.4777 -16.4777 -16.4664 -16.4664 15.8542 15.8542 16.5258 16.5258 17.0976 17.0976 17.3594 17.3594 19.2274 19.2274 20.0661 20.0661 22.2041 22.2041 22.8038 22.8038 23.0234 23.0234 23.9379 23.9379 24.1572 24.1572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2151 ( 1341 PWs) bands (ev): -70.6675 -70.6675 -42.8412 -42.8412 -37.5509 -37.5509 -24.1302 -24.1302 -24.0208 -24.0208 -17.2976 -17.2976 -16.4778 -16.4778 -16.4724 -16.4724 16.2566 16.2566 16.9469 16.9469 17.3782 17.3782 17.6054 17.6054 18.9479 18.9479 19.5494 19.5494 21.6494 21.6494 22.6297 22.6297 22.8031 22.8031 23.5246 23.5246 25.1906 25.1906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3227 ( 1357 PWs) bands (ev): -70.6675 -70.6675 -42.8407 -42.8407 -37.5517 -37.5517 -24.1294 -24.1294 -24.0260 -24.0260 -17.2997 -17.2997 -16.4801 -16.4801 -16.4755 -16.4755 16.6455 16.6455 17.0146 17.0146 17.6258 17.6258 18.2073 18.2073 18.8997 18.8997 19.3696 19.3696 20.6583 20.6583 22.4478 22.4478 22.5279 22.5279 23.3209 23.3209 26.1221 26.1221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444-0.0000 ( 1341 PWs) bands (ev): -70.6635 -70.6635 -42.8324 -42.8324 -37.5615 -37.5615 -24.1840 -24.1840 -24.0125 -24.0125 -17.3131 -17.3131 -16.5198 -16.5198 -16.4580 -16.4580 15.5274 15.5274 16.1622 16.1622 16.6926 16.6926 16.9884 16.9884 19.9954 19.9954 21.6725 21.6725 22.8930 22.8930 23.3406 23.3406 23.6784 23.6784 24.0745 24.0745 24.2842 24.2842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.1076 ( 1350 PWs) bands (ev): -70.6635 -70.6635 -42.8321 -42.8321 -37.5620 -37.5620 -24.1833 -24.1833 -24.0150 -24.0150 -17.3152 -17.3152 -16.5212 -16.5212 -16.4608 -16.4608 15.6515 15.6515 16.3691 16.3691 16.8178 16.8178 17.1286 17.1286 19.8024 19.8024 21.2131 21.2131 22.5169 22.5169 22.9787 22.9787 23.6038 23.6038 24.1573 24.1573 24.9221 24.9221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.2151 ( 1356 PWs) bands (ev): -70.6635 -70.6635 -42.8315 -42.8315 -37.5628 -37.5628 -24.1817 -24.1817 -24.0205 -24.0205 -17.3196 -17.3196 -16.5242 -16.5242 -16.4667 -16.4667 15.9683 15.9683 16.7308 16.7308 17.1647 17.1647 17.6969 17.6969 19.2819 19.2819 20.4684 20.4684 21.7414 21.7414 22.7643 22.7643 23.2000 23.2000 23.9746 23.9746 26.2345 26.2345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.3227 ( 1361 PWs) bands (ev): -70.6634 -70.6634 -42.8310 -42.8310 -37.5634 -37.5634 -24.1804 -24.1804 -24.0249 -24.0249 -17.3231 -17.3231 -16.5267 -16.5267 -16.4714 -16.4714 16.3298 16.3298 16.8322 16.8322 17.5889 17.5889 18.4156 18.4156 19.0323 19.0323 20.0122 20.0122 20.7635 20.7635 22.5452 22.5452 22.8928 22.8928 23.8487 23.8487 27.2037 27.2037 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444-0.0000 ( 1350 PWs) bands (ev): -70.6595 -70.6595 -42.8226 -42.8226 -37.5734 -37.5734 -24.2240 -24.2240 -24.0266 -24.0266 -17.3280 -17.3280 -16.5397 -16.5397 -16.4737 -16.4737 15.0882 15.0882 15.9543 15.9543 16.4475 16.4475 16.5734 16.5734 21.9143 21.9143 22.9697 22.9697 23.4133 23.4133 23.6949 23.6949 23.9401 23.9401 24.2998 24.2998 24.5206 24.5206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.1076 ( 1350 PWs) bands (ev): -70.6594 -70.6594 -42.8224 -42.8224 -37.5737 -37.5737 -24.2223 -24.2223 -24.0286 -24.0286 -17.3316 -17.3316 -16.5417 -16.5417 -16.4777 -16.4777 15.2357 15.2357 16.1648 16.1648 16.6379 16.6379 16.7229 16.7229 21.3853 21.3853 22.1149 22.1149 23.0281 23.0281 23.3470 23.3470 23.7447 23.7447 24.2138 24.2138 25.5236 25.5236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8277 0.8277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.2151 ( 1356 PWs) bands (ev): -70.6594 -70.6594 -42.8219 -42.8219 -37.5743 -37.5743 -24.2184 -24.2184 -24.0333 -24.0333 -17.3398 -17.3398 -16.5462 -16.5462 -16.4871 -16.4871 15.6009 15.6009 16.5903 16.5903 17.0153 17.0153 17.4435 17.4435 20.3116 20.3116 20.9000 20.9000 22.2302 22.2302 23.0257 23.0257 23.3343 23.3343 24.1685 24.1685 27.1389 27.1389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.3227 ( 1366 PWs) bands (ev): -70.6593 -70.6593 -42.8215 -42.8215 -37.5748 -37.5748 -24.2153 -24.2153 -24.0370 -24.0370 -17.3464 -17.3464 -16.5498 -16.5498 -16.4946 -16.4946 15.9443 15.9443 16.9652 16.9652 17.3910 17.3910 18.5588 18.5588 19.5542 19.5542 20.0106 20.0106 21.0272 21.0272 22.7422 22.7422 23.1281 23.1281 24.1630 24.1630 28.2683 28.2683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 21.4067 ev ! total energy = -370.87347696 Ry Harris-Foulkes estimate = -370.87347697 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -81.43149174 Ry hartree contribution = 58.52145481 Ry xc contribution = -58.57358158 Ry ewald contribution = -289.38971948 Ry smearing contrib. (-TS) = -0.00013896 Ry convergence has been achieved in 9 iterations Writing output data file VIr.save init_run : 0.73s CPU 0.81s WALL ( 1 calls) electrons : 21.94s CPU 22.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.57s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.89s CPU 18.51s WALL ( 10 calls) sum_band : 3.54s CPU 3.62s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.49s CPU 0.51s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 1260 calls) cegterg : 17.34s CPU 17.75s WALL ( 600 calls) Called by sum_band: sum_band:bec : 1.21s CPU 1.20s WALL ( 600 calls) addusdens : 0.40s CPU 0.40s WALL ( 10 calls) Called by *egterg: h_psi : 8.72s CPU 9.07s WALL ( 2317 calls) s_psi : 0.46s CPU 0.52s WALL ( 2317 calls) g_psi : 0.03s CPU 0.02s WALL ( 1657 calls) cdiaghg : 7.38s CPU 7.32s WALL ( 2197 calls) cegterg:over : 0.42s CPU 0.45s WALL ( 1657 calls) cegterg:upda : 0.27s CPU 0.30s WALL ( 1657 calls) cegterg:last : 0.14s CPU 0.15s WALL ( 600 calls) cdiaghg:chol : 0.40s CPU 0.37s WALL ( 2197 calls) cdiaghg:inve : 0.13s CPU 0.15s WALL ( 2197 calls) cdiaghg:para : 0.44s CPU 0.45s WALL ( 4394 calls) Called by h_psi: h_psi:vloc : 7.42s CPU 7.82s WALL ( 2317 calls) h_psi:vnl : 1.27s CPU 1.23s WALL ( 2317 calls) add_vuspsi : 0.70s CPU 0.69s WALL ( 2317 calls) General routines calbec : 0.77s CPU 0.72s WALL ( 2917 calls) fft : 0.05s CPU 0.07s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 8.24s CPU 8.61s WALL ( 277124 calls) interpolate : 0.01s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 4.80s CPU 5.08s WALL ( 277508 calls) PWSCF : 25.70s CPU 28.11s WALL This run was terminated on: 20: 1:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=