Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:57:40 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 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 18 18 5 486 486 77 Max 19 19 6 495 495 84 Sum 673 673 197 17679 17679 2889 bravais-lattice index = 14 lattice parameter (alat) = 5.1514 a.u. unit-cell volume = 182.6869 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 5.151393 celldm(2)= 1.000000 celldm(3)= 1.336390 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 1.336390 ) 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 0.748284 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Ir 17.00 192.21700 Ir( 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 0.1068978), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2137955), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3206933), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1068978), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2137955), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.3206933), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1068978), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2137955), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.3206933), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1068978), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2137955), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.3206933), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1068978), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2137955), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.3206933), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1068978), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2137955), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.3206933), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1068978), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2137955), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.3206933), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1068978), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2137955), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.3206933), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1068978), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2137955), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.3206933), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1068978), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2137955), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.3206933), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1068978), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2137955), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.3206933), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1068978), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2137955), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.3206933), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1068978), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2137955), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.3206933), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1068978), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2137955), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.3206933), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1068978), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2137955), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.3206933), 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: 17679 G-vectors FFT dimensions: ( 30, 30, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 138, 40) NL pseudopotentials 0.07 Mb ( 69, 68) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 488) G-vector shells 0.00 Mb ( 237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 138, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.08 Mb ( 68, 2, 40) Arrays for rho mixing 0.22 Mb ( 1800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 31.99933, renormalised to 32.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 19.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 5.6 secs total energy = -429.57157238 Ry Harris-Foulkes estimate = -430.29499615 Ry estimated scf accuracy < 0.87929006 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.1 secs total energy = -428.50484052 Ry Harris-Foulkes estimate = -432.74606287 Ry estimated scf accuracy < 21.86801270 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 2.6 total cpu time spent up to now is 12.3 secs total energy = -430.07160846 Ry Harris-Foulkes estimate = -430.18399360 Ry estimated scf accuracy < 0.49795958 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 1.2 total cpu time spent up to now is 14.6 secs total energy = -430.12810151 Ry Harris-Foulkes estimate = -430.13239692 Ry estimated scf accuracy < 0.02257196 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-05, avg # of iterations = 1.5 total cpu time spent up to now is 16.9 secs total energy = -430.13037172 Ry Harris-Foulkes estimate = -430.13049987 Ry estimated scf accuracy < 0.00038647 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 2.4 total cpu time spent up to now is 19.7 secs total energy = -430.13044156 Ry Harris-Foulkes estimate = -430.13045881 Ry estimated scf accuracy < 0.00003781 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 1.9 total cpu time spent up to now is 22.1 secs total energy = -430.13044729 Ry Harris-Foulkes estimate = -430.13045281 Ry estimated scf accuracy < 0.00003529 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24.3 secs total energy = -430.13044985 Ry Harris-Foulkes estimate = -430.13044988 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 2.6 total cpu time spent up to now is 27.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2203 PWs) bands (ev): -71.0342 -71.0342 -57.4831 -57.4831 -37.7899 -37.7899 -27.1884 -27.1884 -26.0518 -26.0518 -25.9342 -25.9342 -24.1939 -24.1939 -24.0924 -24.0924 11.9672 11.9672 15.3658 15.3658 15.4549 15.4549 18.8183 18.8183 19.1049 19.1049 20.0165 20.0165 20.9226 20.9226 21.5763 21.5763 22.5697 22.5697 22.9233 22.9233 23.2660 23.2660 24.4615 24.4615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1069 ( 2219 PWs) bands (ev): -71.0342 -71.0342 -57.4870 -57.4870 -37.7900 -37.7900 -27.1889 -27.1889 -26.0467 -26.0467 -25.9324 -25.9324 -24.2041 -24.2041 -24.0946 -24.0946 12.2317 12.2317 15.5069 15.5069 15.5358 15.5358 18.9154 18.9154 19.2070 19.2070 19.8632 19.8632 20.9777 20.9777 21.4272 21.4272 22.4373 22.4373 22.5482 22.5482 22.9511 22.9511 23.4768 23.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2579 0.2579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2138 ( 2224 PWs) bands (ev): -71.0341 -71.0341 -57.4888 -57.4888 -37.7901 -37.7901 -27.1899 -27.1899 -26.0350 -26.0350 -25.9280 -25.9280 -24.2271 -24.2271 -24.0995 -24.0995 12.9353 12.9353 15.7422 15.7422 15.8617 15.8617 19.1753 19.1753 19.3972 19.3972 19.6597 19.6597 20.9343 20.9343 21.1645 21.1645 21.4617 21.4617 21.9887 21.9887 21.9966 21.9966 22.3662 22.3662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3207 ( 2244 PWs) bands (ev): -71.0340 -71.0340 -57.4936 -57.4936 -37.7902 -37.7902 -27.1908 -27.1908 -26.0254 -26.0254 -25.9247 -25.9247 -24.2457 -24.2457 -24.1035 -24.1035 13.6863 13.6863 15.9356 15.9356 16.2278 16.2278 19.1415 19.1415 19.1535 19.1535 20.0414 20.0414 20.1668 20.1668 20.8242 20.8242 21.1649 21.1649 21.2108 21.2108 21.5436 21.5436 21.9361 21.9361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 k = 0.0000 0.1111-0.0000 ( 2225 PWs) bands (ev): -71.0318 -71.0318 -57.4865 -57.4865 -37.7968 -37.7968 -27.1930 -27.1930 -26.0512 -26.0512 -25.9420 -25.9420 -24.2081 -24.2081 -24.1177 -24.1177 12.2989 12.2989 15.5289 15.5289 15.7101 15.7101 18.6905 18.6905 19.1154 19.1154 20.0854 20.0854 20.7689 20.7689 21.5304 21.5304 21.8395 21.8395 22.3081 22.3081 22.9585 22.9585 26.0213 26.0213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.1069 ( 2219 PWs) bands (ev): -71.0318 -71.0318 -57.4854 -57.4854 -37.7968 -37.7968 -27.1938 -27.1938 -26.0470 -26.0470 -25.9404 -25.9404 -24.2166 -24.2166 -24.1192 -24.1192 12.5559 12.5559 15.6427 15.6427 15.8122 15.8122 18.7366 18.7366 19.1753 19.1753 20.0215 20.0215 20.8383 20.8383 21.3423 21.3423 21.5112 21.5112 22.0291 22.0291 22.9022 22.9022 25.0184 25.0184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.2138 ( 2214 PWs) bands (ev): -71.0316 -71.0316 -57.4848 -57.4848 -37.7970 -37.7970 -27.1955 -27.1955 -26.0373 -26.0373 -25.9370 -25.9370 -24.2353 -24.2353 -24.1229 -24.1229 13.2407 13.2407 15.8861 15.8861 16.0969 16.0969 18.7708 18.7708 19.3298 19.3298 19.9241 19.9241 20.4502 20.4502 21.0182 21.0182 21.1761 21.1761 21.5406 21.5406 22.6180 22.6180 23.2805 23.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.3207 ( 2225 PWs) bands (ev): -71.0315 -71.0315 -57.4876 -57.4876 -37.7972 -37.7972 -27.1970 -27.1970 -26.0291 -26.0291 -25.9348 -25.9348 -24.2501 -24.2501 -24.1263 -24.1263 13.9845 13.9845 16.1183 16.1183 16.3080 16.3080 18.7005 18.7005 19.2602 19.2602 19.8132 19.8132 20.0451 20.0451 20.6257 20.6257 21.1041 21.1041 21.7136 21.7136 21.8452 21.8452 22.2778 22.2778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2201 PWs) bands (ev): -71.0256 -71.0256 -57.4774 -57.4774 -37.8140 -37.8140 -27.2050 -27.2050 -26.0534 -26.0534 -25.9559 -25.9559 -24.2810 -24.2810 -24.1435 -24.1435 13.1960 13.1960 15.9147 15.9147 16.4573 16.4573 18.2014 18.2014 19.3667 19.3667 20.1303 20.1303 20.4267 20.4267 20.6364 20.6364 21.6737 21.6737 21.7141 21.7141 22.6023 22.6023 28.2877 28.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 0.1069 ( 2209 PWs) bands (ev): -71.0255 -71.0255 -57.4792 -57.4792 -37.8143 -37.8143 -27.2068 -27.2068 -26.0519 -26.0519 -25.9553 -25.9553 -24.2835 -24.2835 -24.1449 -24.1449 13.4109 13.4109 15.9844 15.9844 16.5818 16.5818 18.1790 18.1790 19.2648 19.2648 20.1793 20.1793 20.3296 20.3296 20.5889 20.5889 21.4228 21.4228 21.5912 21.5912 22.7715 22.7715 26.9030 26.9030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3253 0.3253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.2138 ( 2212 PWs) bands (ev): -71.0254 -71.0254 -57.4798 -57.4798 -37.8148 -37.8148 -27.2106 -27.2106 -26.0477 -26.0477 -25.9546 -25.9546 -24.2885 -24.2885 -24.1486 -24.1486 13.9731 13.9731 16.0947 16.0947 16.8984 16.8984 18.1465 18.1465 19.1865 19.1865 19.8972 19.8972 20.1816 20.1816 20.3552 20.3552 21.3698 21.3698 21.5569 21.5569 22.8359 22.8359 24.6291 24.6291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9594 0.9594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.3207 ( 2204 PWs) bands (ev): -71.0253 -71.0253 -57.4780 -57.4780 -37.8152 -37.8152 -27.2137 -27.2137 -26.0435 -26.0435 -25.9548 -25.9548 -24.2918 -24.2918 -24.1521 -24.1521 14.5782 14.5782 16.0898 16.0898 17.0233 17.0233 18.4798 18.4798 19.1790 19.1790 19.5242 19.5242 19.8573 19.8573 20.1021 20.1021 21.6113 21.6113 22.0887 22.0887 22.5236 22.5236 22.8372 22.8372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 2204 PWs) bands (ev): -71.0185 -71.0185 -57.4736 -57.4736 -37.8339 -37.8339 -27.2200 -27.2200 -26.0646 -26.0646 -25.9614 -25.9614 -24.3880 -24.3880 -24.1469 -24.1469 14.3670 14.3670 16.4648 16.4648 17.2053 17.2053 17.7254 17.7254 19.5283 19.5283 19.8294 19.8294 20.0456 20.0456 20.1416 20.1416 21.1835 21.1835 22.0473 22.0473 22.2985 22.2985 26.8108 26.8108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1069 ( 2208 PWs) bands (ev): -71.0185 -71.0185 -57.4741 -57.4741 -37.8343 -37.8343 -27.2229 -27.2229 -26.0655 -26.0655 -25.9625 -25.9625 -24.3851 -24.3851 -24.1465 -24.1465 14.4654 14.4654 16.3789 16.3789 17.2269 17.2269 17.9815 17.9815 19.2519 19.2519 19.8320 19.8320 20.0593 20.0593 20.2004 20.2004 21.2014 21.2014 22.1555 22.1555 22.4121 22.4121 26.8315 26.8315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2138 ( 2209 PWs) bands (ev): -71.0184 -71.0184 -57.4741 -57.4741 -37.8352 -37.8352 -27.2292 -27.2292 -26.0670 -26.0670 -25.9654 -25.9654 -24.3783 -24.3783 -24.1460 -24.1460 14.7006 14.7006 16.0239 16.0239 17.7128 17.7128 18.3965 18.3965 18.9929 18.9929 19.6569 19.6569 19.9793 19.9793 20.1654 20.1654 21.7268 21.7268 21.9887 21.9887 22.7714 22.7714 25.3924 25.3924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.3207 ( 2207 PWs) bands (ev): -71.0183 -71.0183 -57.4734 -57.4734 -37.8360 -37.8360 -27.2342 -27.2342 -26.0677 -26.0677 -25.9682 -25.9682 -24.3723 -24.3723 -24.1459 -24.1459 14.9577 14.9577 15.6446 15.6446 18.3993 18.3993 18.5772 18.5772 19.0835 19.0835 19.3607 19.3607 19.8811 19.8811 20.2588 20.2588 22.0714 22.0714 22.3927 22.3927 22.7859 22.7859 23.3730 23.3730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.0000 ( 2202 PWs) bands (ev): -71.0139 -71.0139 -57.4704 -57.4704 -37.8470 -37.8470 -27.2305 -27.2305 -26.0755 -26.0755 -25.9599 -25.9599 -24.4600 -24.4600 -24.1459 -24.1459 15.2877 15.2877 16.9251 16.9251 17.2733 17.2733 17.7681 17.7681 19.3553 19.3553 19.4991 19.4991 19.6376 19.6376 20.5744 20.5744 20.9146 20.9146 21.4855 21.4855 23.2977 23.2977 25.0528 25.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.1069 ( 2208 PWs) bands (ev): -71.0139 -71.0139 -57.4712 -57.4712 -37.8475 -37.8475 -27.2341 -27.2341 -26.0777 -26.0777 -25.9626 -25.9626 -24.4540 -24.4540 -24.1438 -24.1438 15.2529 15.2529 16.3673 16.3673 17.4005 17.4005 18.4989 18.4989 19.1312 19.1312 19.6745 19.6745 19.7583 19.7583 20.0353 20.0353 21.4230 21.4230 21.8997 21.8997 23.1755 23.1755 24.9830 24.9830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3218 0.3218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.2138 ( 2199 PWs) bands (ev): -71.0137 -71.0137 -57.4686 -57.4686 -37.8486 -37.8486 -27.2421 -27.2421 -26.0825 -26.0825 -25.9685 -25.9685 -24.4404 -24.4404 -24.1392 -24.1392 15.1615 15.1615 15.6976 15.6976 17.9574 17.9574 18.7235 18.7235 19.4162 19.4162 19.5490 19.5490 20.0122 20.0122 20.2776 20.2776 22.0846 22.0846 22.4994 22.4994 22.8390 22.8390 24.4812 24.4812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.3207 ( 2206 PWs) bands (ev): -71.0137 -71.0137 -57.4696 -57.4696 -37.8496 -37.8496 -27.2485 -27.2485 -26.0864 -26.0864 -25.9733 -25.9733 -24.4296 -24.4296 -24.1357 -24.1357 15.1047 15.1047 15.3013 15.3013 18.3210 18.3210 18.6826 18.6826 19.2087 19.2087 20.1179 20.1179 20.3668 20.3668 21.0671 21.0671 22.3343 22.3343 22.6003 22.6003 22.8425 22.8425 23.2654 23.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2215 PWs) bands (ev): -71.0294 -71.0294 -57.4829 -57.4829 -37.8035 -37.8035 -27.1975 -27.1975 -26.0500 -26.0500 -25.9508 -25.9508 -24.2134 -24.2134 -24.1504 -24.1504 12.6285 12.6285 15.7586 15.7586 15.8864 15.8864 18.5342 18.5342 19.1260 19.1260 20.1568 20.1568 20.5828 20.5828 21.1405 21.1405 21.6109 21.6109 22.0403 22.0403 23.0727 23.0727 26.8687 26.8687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1069 ( 2213 PWs) bands (ev): -71.0293 -71.0293 -57.4825 -57.4825 -37.8036 -37.8036 -27.1985 -27.1985 -26.0467 -26.0467 -25.9494 -25.9494 -24.2212 -24.2212 -24.1508 -24.1508 12.8809 12.8809 15.8970 15.8970 15.9588 15.9588 18.5695 18.5695 19.0954 19.0954 20.1358 20.1358 20.4745 20.4745 20.9440 20.9440 21.5197 21.5197 22.0837 22.0837 22.7514 22.7514 25.8100 25.8100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.2138 ( 2216 PWs) bands (ev): -71.0292 -71.0292 -57.4834 -57.4834 -37.8040 -37.8040 -27.2008 -27.2008 -26.0387 -26.0387 -25.9470 -25.9470 -24.2375 -24.2375 -24.1526 -24.1526 13.5575 13.5575 16.1373 16.1373 16.2130 16.2130 18.5827 18.5827 19.0396 19.0396 19.8607 19.8607 20.2071 20.2071 20.8195 20.8195 21.5569 21.5569 21.8364 21.8364 22.0086 22.0086 24.1006 24.1006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3207 ( 2213 PWs) bands (ev): -71.0291 -71.0291 -57.4831 -57.4831 -37.8042 -37.8042 -27.2027 -27.2027 -26.0317 -26.0317 -25.9456 -25.9456 -24.2499 -24.2499 -24.1549 -24.1549 14.3145 14.3145 16.3045 16.3045 16.3749 16.3749 18.4839 18.4839 19.0353 19.0353 19.5195 19.5195 20.4132 20.4132 20.4790 20.4790 21.2120 21.2120 21.3148 21.3148 22.1415 22.1415 22.9172 22.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222-0.0000 ( 2205 PWs) bands (ev): -71.0231 -71.0231 -57.4764 -57.4764 -37.8207 -37.8207 -27.2096 -27.2096 -26.0513 -26.0513 -25.9675 -25.9675 -24.2780 -24.2780 -24.1810 -24.1810 13.5116 13.5116 16.1508 16.1508 16.5708 16.5708 18.0621 18.0621 19.0687 19.0687 19.9227 19.9227 20.4618 20.4618 20.5592 20.5592 21.5060 21.5060 21.7442 21.7442 22.8822 22.8822 28.7183 28.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.1069 ( 2216 PWs) bands (ev): -71.0231 -71.0231 -57.4789 -57.4789 -37.8210 -37.8210 -27.2113 -27.2113 -26.0501 -26.0501 -25.9671 -25.9671 -24.2800 -24.2800 -24.1823 -24.1823 13.7324 13.7324 16.2421 16.2421 16.6705 16.6705 18.0523 18.0523 18.9230 18.9230 19.6882 19.6882 20.3887 20.3887 20.8015 20.8015 21.4639 21.4639 21.7098 21.7098 22.7222 22.7222 27.3446 27.3446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0228 0.0228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.2138 ( 2218 PWs) bands (ev): -71.0230 -71.0230 -57.4792 -57.4792 -37.8216 -37.8216 -27.2150 -27.2150 -26.0467 -26.0467 -25.9668 -25.9668 -24.2839 -24.2839 -24.1856 -24.1856 14.3168 14.3168 16.3614 16.3614 16.9470 16.9470 18.0287 18.0287 18.7559 18.7559 19.3517 19.3517 20.3315 20.3315 20.8187 20.8187 21.2166 21.2166 21.9626 21.9626 22.3957 22.3957 25.2183 25.2183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3207 ( 2205 PWs) bands (ev): -71.0229 -71.0229 -57.4764 -57.4764 -37.8220 -37.8220 -27.2180 -27.2180 -26.0431 -26.0431 -25.9674 -25.9674 -24.2864 -24.2864 -24.1887 -24.1887 14.9781 14.9781 16.2694 16.2694 17.0462 17.0462 18.2725 18.2725 18.8269 18.8269 19.2437 19.2437 19.9589 19.9589 20.5548 20.5548 21.2151 21.2151 21.7721 21.7721 22.7040 22.7040 23.6961 23.6961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 2208 PWs) bands (ev): -71.0161 -71.0161 -57.4723 -57.4723 -37.8405 -37.8405 -27.2246 -27.2246 -26.0624 -26.0624 -25.9750 -25.9750 -24.3857 -24.3857 -24.1795 -24.1795 14.6612 14.6612 16.6420 16.6420 17.1450 17.1450 17.5785 17.5785 18.8563 18.8563 19.3977 19.3977 20.4762 20.4762 20.6697 20.6697 21.1847 21.1847 22.2238 22.2238 22.4374 22.4374 27.1649 27.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1069 ( 2201 PWs) bands (ev): -71.0160 -71.0160 -57.4707 -57.4707 -37.8409 -37.8409 -27.2270 -27.2270 -26.0632 -26.0632 -25.9760 -25.9760 -24.3833 -24.3833 -24.1794 -24.1794 14.7803 14.7803 16.6026 16.6026 17.1307 17.1307 17.7788 17.7788 18.8041 18.8041 19.2887 19.2887 20.3467 20.3467 20.7540 20.7540 21.4079 21.4079 22.1588 22.1588 22.5130 22.5130 27.3135 27.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5897 0.5897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.2138 ( 2208 PWs) bands (ev): -71.0159 -71.0159 -57.4719 -57.4719 -37.8418 -37.8418 -27.2326 -27.2326 -26.0647 -26.0647 -25.9786 -25.9786 -24.3775 -24.3775 -24.1796 -24.1796 15.0574 15.0574 16.2495 16.2495 17.5881 17.5881 18.1259 18.1259 18.7459 18.7459 19.1438 19.1438 20.2258 20.2258 20.5320 20.5320 21.7592 21.7592 22.2889 22.2889 22.5780 22.5780 25.9924 25.9924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.3207 ( 2202 PWs) bands (ev): -71.0159 -71.0159 -57.4704 -57.4704 -37.8425 -37.8425 -27.2369 -27.2369 -26.0654 -26.0654 -25.9811 -25.9811 -24.3726 -24.3726 -24.1800 -24.1800 15.3641 15.3641 15.8469 15.8469 18.0354 18.0354 18.5246 18.5246 18.8557 18.8557 19.2045 19.2045 19.8686 19.8686 20.4492 20.4492 21.7416 21.7416 22.1966 22.1966 23.1547 23.1547 24.2707 24.2707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.0000 ( 2214 PWs) bands (ev): -71.0115 -71.0115 -57.4709 -57.4709 -37.8535 -37.8535 -27.2352 -27.2352 -26.0742 -26.0742 -25.9743 -25.9743 -24.4572 -24.4572 -24.1762 -24.1762 15.6321 15.6321 16.8777 16.8777 17.1267 17.1267 17.4134 17.4134 18.7152 18.7152 19.1316 19.1316 20.5212 20.5212 21.0578 21.0578 21.1772 21.1772 21.7936 21.7936 23.2833 23.2833 25.1725 25.1725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1069 ( 2201 PWs) bands (ev): -71.0114 -71.0114 -57.4676 -57.4676 -37.8540 -37.8540 -27.2381 -27.2381 -26.0760 -26.0760 -25.9765 -25.9765 -24.4523 -24.4523 -24.1748 -24.1748 15.6116 15.6116 16.4127 16.4127 17.2948 17.2948 17.8054 17.8054 18.8243 18.8243 19.2809 19.2809 20.3228 20.3228 20.5511 20.5511 21.8009 21.8009 22.2061 22.2061 23.2060 23.2060 25.1954 25.1954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2138 ( 2200 PWs) bands (ev): -71.0113 -71.0113 -57.4667 -57.4667 -37.8551 -37.8551 -27.2448 -27.2448 -26.0802 -26.0802 -25.9815 -25.9815 -24.4414 -24.4414 -24.1716 -24.1716 15.5147 15.5147 15.8844 15.8844 17.7697 17.7697 18.1491 18.1491 18.9707 18.9707 19.6952 19.6952 20.1849 20.1849 20.3224 20.3224 22.3675 22.3675 22.6825 22.6825 23.0725 23.0725 25.0080 25.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3207 ( 2209 PWs) bands (ev): -71.0113 -71.0113 -57.4682 -57.4682 -37.8559 -37.8559 -27.2502 -27.2502 -26.0836 -26.0836 -25.9855 -25.9855 -24.4328 -24.4328 -24.1692 -24.1692 15.3989 15.3989 15.6076 15.6076 17.9331 17.9331 18.5174 18.5174 19.1421 19.1421 19.9833 19.9833 20.3449 20.3449 20.4982 20.4982 22.2962 22.2962 22.5651 22.5651 23.5167 23.5167 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 0.0000 0.0000 k = 0.2222 0.2222-0.0000 ( 2210 PWs) bands (ev): -71.0170 -71.0170 -57.4731 -57.4731 -37.8378 -37.8378 -27.2218 -27.2218 -26.0486 -26.0486 -25.9929 -25.9929 -24.2924 -24.2924 -24.2526 -24.2526 14.3088 14.3088 16.4971 16.4971 17.1070 17.1070 17.7088 17.7088 18.3627 18.3627 19.3961 19.3961 20.7012 20.7012 20.8867 20.8867 21.1902 21.1902 21.8630 21.8630 23.0989 23.0989 29.7709 29.7709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2222 0.1069 ( 2206 PWs) bands (ev): -71.0169 -71.0169 -57.4721 -57.4721 -37.8381 -37.8381 -27.2234 -27.2234 -26.0484 -26.0484 -25.9928 -25.9928 -24.2918 -24.2918 -24.2547 -24.2547 14.5327 14.5327 16.6576 16.6576 17.1364 17.1364 17.7394 17.7394 18.1583 18.1583 19.1588 19.1588 20.8168 20.8168 20.9394 20.9394 21.2802 21.2802 21.9668 21.9668 22.7890 22.7890 28.3315 28.3315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.2138 ( 2209 PWs) bands (ev): -71.0168 -71.0168 -57.4725 -57.4725 -37.8387 -37.8387 -27.2269 -27.2269 -26.0471 -26.0471 -25.9936 -25.9936 -24.2898 -24.2898 -24.2602 -24.2602 15.1259 15.1259 16.9329 16.9329 17.1799 17.1799 17.7251 17.7251 18.0199 18.0199 18.8727 18.8727 20.7294 20.7294 20.9028 20.9028 21.2389 21.2389 22.0573 22.0573 22.5926 22.5926 26.1935 26.1935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2222 0.3207 ( 2211 PWs) bands (ev): -71.0167 -71.0167 -57.4730 -57.4730 -37.8393 -37.8393 -27.2298 -27.2298 -26.0450 -26.0450 -25.9952 -25.9952 -24.2869 -24.2869 -24.2659 -24.2659 15.8550 15.8550 16.6136 16.6136 17.2239 17.2239 17.8344 17.8344 18.3193 18.3193 19.0160 19.0160 20.0486 20.0486 20.9891 20.9891 21.0517 21.0517 21.4438 21.4438 23.4310 23.4310 24.6486 24.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0933 0.0933 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333-0.0000 ( 2203 PWs) bands (ev): -71.0099 -71.0099 -57.4665 -57.4665 -37.8573 -37.8573 -27.2369 -27.2369 -26.0572 -26.0572 -26.0083 -26.0083 -24.3904 -24.3904 -24.2501 -24.2501 15.2175 15.2175 16.5498 16.5498 17.1854 17.1854 17.6197 17.6197 18.0063 18.0063 19.4050 19.4050 21.0237 21.0237 21.2257 21.2257 21.3848 21.3848 22.2096 22.2096 22.9371 22.9371 27.8272 27.8272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8872 0.8872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.1069 ( 2198 PWs) bands (ev): -71.0099 -71.0099 -57.4653 -57.4653 -37.8577 -37.8577 -27.2384 -27.2384 -26.0579 -26.0579 -26.0089 -26.0089 -24.3891 -24.3891 -24.2510 -24.2510 15.3929 15.3929 16.6960 16.6960 17.1649 17.1649 17.5356 17.5356 18.0701 18.0701 19.2201 19.2201 20.9357 20.9357 21.0706 21.0706 21.8041 21.8041 22.2975 22.2975 22.7367 22.7367 28.2573 28.2573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2138 ( 2205 PWs) bands (ev): -71.0098 -71.0098 -57.4665 -57.4665 -37.8585 -37.8585 -27.2419 -27.2419 -26.0591 -26.0591 -26.0107 -26.0107 -24.3864 -24.3864 -24.2530 -24.2530 15.7827 15.7827 16.8175 16.8175 17.1738 17.1738 17.7442 17.7442 18.1230 18.1230 19.0009 19.0009 20.6330 20.6330 20.9754 20.9754 21.7132 21.7132 22.2719 22.2719 23.1524 23.1524 27.0946 27.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3207 ( 2216 PWs) bands (ev): -71.0097 -71.0097 -57.4687 -57.4687 -37.8591 -37.8591 -27.2447 -27.2447 -26.0595 -26.0595 -26.0127 -26.0127 -24.3842 -24.3842 -24.2546 -24.2546 16.0944 16.0944 16.6182 16.6182 17.3706 17.3706 17.9402 17.9402 18.5452 18.5452 19.1046 19.1046 20.0033 20.0033 20.8476 20.8476 21.5584 21.5584 21.9017 21.9017 24.0647 24.0647 25.4911 25.4911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2209 PWs) bands (ev): -71.0054 -71.0054 -57.4645 -57.4645 -37.8702 -37.8702 -27.2476 -27.2476 -26.0710 -26.0710 -26.0092 -26.0092 -24.4583 -24.4583 -24.2433 -24.2433 15.9008 15.9008 16.3482 16.3482 16.8121 16.8121 17.5354 17.5354 18.0170 18.0170 19.7628 19.7628 21.4008 21.4008 21.5764 21.5764 21.8550 21.8550 22.4698 22.4698 23.2514 23.2514 25.4332 25.4332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7076 0.7076 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 0.1069 ( 2199 PWs) bands (ev): -71.0053 -71.0053 -57.4621 -57.4621 -37.8706 -37.8706 -27.2490 -27.2490 -26.0721 -26.0721 -26.0104 -26.0104 -24.4565 -24.4565 -24.2435 -24.2435 15.9109 15.9109 16.4986 16.4986 16.8378 16.8378 17.5450 17.5450 18.1139 18.1139 19.7215 19.7215 21.0036 21.0036 21.1611 21.1611 22.3829 22.3829 22.7071 22.7071 23.3800 23.3800 25.7190 25.7190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2138 ( 2210 PWs) bands (ev): -71.0052 -71.0052 -57.4641 -57.4641 -37.8714 -37.8714 -27.2525 -27.2525 -26.0745 -26.0745 -26.0132 -26.0132 -24.4525 -24.4525 -24.2440 -24.2440 15.8823 15.8823 16.6934 16.6934 16.9350 16.9350 17.8790 17.8790 18.2516 18.2516 19.6778 19.6778 20.4912 20.4912 20.8935 20.8935 22.4188 22.4188 22.7281 22.7281 24.1079 24.1079 26.2343 26.2343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3207 ( 2207 PWs) bands (ev): -71.0052 -71.0052 -57.4631 -57.4631 -37.8721 -37.8721 -27.2552 -27.2552 -26.0764 -26.0764 -26.0154 -26.0154 -24.4492 -24.4492 -24.2444 -24.2444 15.8461 15.8461 16.6662 16.6662 17.0729 17.0729 18.0398 18.0398 18.9689 18.9689 19.7275 19.7275 19.9937 19.9937 20.7968 20.7968 22.2209 22.2209 22.4561 22.4561 24.9784 24.9784 26.0450 26.0450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2194 PWs) bands (ev): -71.0030 -71.0030 -57.4593 -57.4593 -37.8767 -37.8767 -27.2521 -27.2521 -26.0541 -26.0541 -26.0417 -26.0417 -24.4349 -24.4349 -24.2888 -24.2888 15.3963 15.3963 16.2186 16.2186 16.8157 16.8157 17.0872 17.0872 19.0744 19.0744 20.1312 20.1312 21.4514 21.4514 21.7726 21.7726 21.8907 21.8907 22.3051 22.3051 23.1628 23.1628 27.4630 27.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0555 0.0555 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 0.1069 ( 2199 PWs) bands (ev): -71.0029 -71.0029 -57.4602 -57.4602 -37.8770 -37.8770 -27.2527 -27.2527 -26.0545 -26.0545 -26.0420 -26.0420 -24.4354 -24.4354 -24.2905 -24.2905 15.5583 15.5583 16.4001 16.4001 16.9087 16.9087 17.0977 17.0977 18.9607 18.9607 19.7220 19.7220 21.3635 21.3635 21.7374 21.7374 21.8742 21.8742 22.7329 22.7329 22.9608 22.9608 28.1289 28.1289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9742 0.9742 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 0.2138 ( 2194 PWs) bands (ev): -71.0028 -71.0028 -57.4587 -57.4587 -37.8776 -37.8776 -27.2538 -27.2538 -26.0547 -26.0547 -26.0431 -26.0431 -24.4367 -24.4367 -24.2940 -24.2940 15.9283 15.9283 16.7131 16.7131 17.1278 17.1278 17.3761 17.3761 18.6819 18.6819 19.1930 19.1930 21.0742 21.0742 21.4970 21.4970 21.7749 21.7749 22.2943 22.2943 23.9744 23.9744 28.1580 28.1580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3207 ( 2204 PWs) bands (ev): -71.0028 -71.0028 -57.4606 -57.4606 -37.8781 -37.8781 -27.2548 -27.2548 -26.0543 -26.0543 -26.0446 -26.0446 -24.4379 -24.4379 -24.2967 -24.2967 16.3019 16.3019 16.6774 16.6774 17.3168 17.3168 17.9676 17.9676 18.6094 18.6094 18.9854 18.9854 20.4038 20.4038 21.2026 21.2026 21.7009 21.7009 22.0286 22.0286 24.9373 24.9373 26.7212 26.7212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2213 PWs) bands (ev): -70.9984 -70.9984 -57.4601 -57.4601 -37.8894 -37.8894 -27.2629 -27.2629 -26.0695 -26.0695 -26.0454 -26.0454 -24.4850 -24.4850 -24.2917 -24.2917 15.2512 15.2512 16.0829 16.0829 16.5334 16.5334 16.7932 16.7932 19.7733 19.7733 20.9575 20.9575 21.9337 21.9337 22.2040 22.2040 22.4954 22.4954 22.9890 22.9890 23.1376 23.1376 25.4570 25.4570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1069 ( 2207 PWs) bands (ev): -70.9984 -70.9984 -57.4586 -57.4586 -37.8897 -37.8897 -27.2628 -27.2628 -26.0694 -26.0694 -26.0455 -26.0455 -24.4867 -24.4867 -24.2939 -24.2939 15.3666 15.3666 16.2468 16.2468 16.6587 16.6587 16.9174 16.9174 19.5445 19.5445 20.5423 20.5423 21.6820 21.6820 21.7935 21.7935 22.5677 22.5677 22.9135 22.9135 23.8959 23.8959 26.1158 26.1158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2138 ( 2205 PWs) bands (ev): -70.9983 -70.9983 -57.4577 -57.4577 -37.8902 -37.8902 -27.2625 -27.2625 -26.0693 -26.0693 -26.0458 -26.0458 -24.4904 -24.4904 -24.2988 -24.2988 15.6614 15.6614 16.4742 16.4742 16.9670 16.9670 17.4809 17.4809 18.9783 18.9783 19.8544 19.8544 21.1794 21.1794 21.5140 21.5140 22.3887 22.3887 22.6600 22.6600 25.1887 25.1887 27.4178 27.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.3207 ( 2203 PWs) bands (ev): -70.9982 -70.9982 -57.4568 -57.4568 -37.8907 -37.8907 -27.2623 -27.2623 -26.0691 -26.0691 -26.0460 -26.0460 -24.4934 -24.4934 -24.3028 -24.3028 15.9996 15.9996 16.4894 16.4894 17.3072 17.3072 18.1506 18.1506 18.6918 18.6918 19.4480 19.4480 20.5156 20.5156 21.2524 21.2524 22.2732 22.2732 22.4396 22.4396 26.2806 26.2806 27.8567 27.8567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2208 PWs) bands (ev): -70.9939 -70.9939 -57.4556 -57.4556 -37.9021 -37.9021 -27.2737 -27.2737 -26.0780 -26.0780 -26.0586 -26.0586 -24.5205 -24.5205 -24.3040 -24.3040 14.8124 14.8124 15.9059 15.9059 16.3572 16.3572 16.3959 16.3959 21.5523 21.5523 22.3114 22.3114 22.3995 22.3995 22.5124 22.5124 22.8711 22.8711 23.0897 23.0897 23.2479 23.2479 24.6465 24.6465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444 0.4444 0.1069 ( 2214 PWs) bands (ev): -70.9938 -70.9938 -57.4569 -57.4569 -37.9022 -37.9022 -27.2725 -27.2725 -26.0772 -26.0772 -26.0581 -26.0581 -24.5243 -24.5243 -24.3077 -24.3077 14.9458 14.9458 16.0598 16.0598 16.4844 16.4844 16.5921 16.5921 20.8679 20.8679 21.4169 21.4169 22.1545 22.1545 22.3464 22.3464 22.5836 22.5836 23.0106 23.0106 24.5212 24.5212 25.7382 25.7382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4257 0.4257 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 0.2138 ( 2202 PWs) bands (ev): -70.9937 -70.9937 -57.4537 -57.4537 -37.9026 -37.9026 -27.2699 -27.2699 -26.0750 -26.0750 -26.0567 -26.0567 -24.5326 -24.5326 -24.3161 -24.3161 15.2793 15.2793 16.3728 16.3728 16.7610 16.7610 17.3247 17.3247 19.7829 19.7829 20.2325 20.2325 21.7131 21.7131 21.8080 21.8080 22.5235 22.5235 22.9174 22.9174 26.1865 26.1865 27.5818 27.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4444 0.3207 ( 2199 PWs) bands (ev): -70.9936 -70.9936 -57.4523 -57.4523 -37.9029 -37.9029 -27.2679 -27.2679 -26.0733 -26.0733 -26.0556 -26.0556 -24.5394 -24.5394 -24.3228 -24.3228 15.5954 15.5954 16.6528 16.6528 17.0644 17.0644 18.2904 18.2904 19.0888 19.0888 19.4227 19.4227 20.8411 20.8411 21.3887 21.3887 22.5158 22.5158 22.8911 22.8911 27.5138 27.5138 29.2874 29.2874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8548 0.8548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 21.4128 ev ! total energy = -430.13044988 Ry Harris-Foulkes estimate = -430.13044988 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.73166265 Ry hartree contribution = 78.42935879 Ry xc contribution = -60.82109570 Ry ewald contribution = -329.00688477 Ry smearing contrib. (-TS) = -0.00016555 Ry convergence has been achieved in 9 iterations Writing output data file MnIr.save init_run : 0.84s CPU 0.93s WALL ( 1 calls) electrons : 24.44s CPU 25.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.76s CPU 0.81s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 20.94s CPU 21.54s WALL ( 9 calls) sum_band : 3.26s CPU 3.34s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.01s CPU 0.01s WALL ( 10 calls) newd : 0.24s CPU 0.24s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 1140 calls) cegterg : 20.16s CPU 20.58s WALL ( 540 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.55s WALL ( 540 calls) addusdens : 0.06s CPU 0.06s WALL ( 9 calls) Called by *egterg: h_psi : 13.23s CPU 13.68s WALL ( 1759 calls) s_psi : 0.35s CPU 0.35s WALL ( 1759 calls) g_psi : 0.03s CPU 0.03s WALL ( 1159 calls) cdiaghg : 5.89s CPU 5.78s WALL ( 1699 calls) cegterg:over : 0.48s CPU 0.50s WALL ( 1159 calls) cegterg:upda : 0.28s CPU 0.33s WALL ( 1159 calls) cegterg:last : 0.13s CPU 0.19s WALL ( 540 calls) cdiaghg:chol : 0.32s CPU 0.30s WALL ( 1699 calls) cdiaghg:inve : 0.13s CPU 0.13s WALL ( 1699 calls) cdiaghg:para : 0.39s CPU 0.36s WALL ( 3398 calls) Called by h_psi: h_psi:vloc : 12.03s CPU 12.38s WALL ( 1759 calls) h_psi:vnl : 1.19s CPU 1.29s WALL ( 1759 calls) add_vuspsi : 0.64s CPU 0.71s WALL ( 1759 calls) General routines calbec : 0.79s CPU 0.76s WALL ( 2299 calls) fft : 0.01s CPU 0.03s WALL ( 186 calls) fftw : 13.67s CPU 14.07s WALL ( 262392 calls) Parallel routines fft_scatter : 6.01s CPU 6.05s WALL ( 262578 calls) PWSCF : 27.89s CPU 30.50s WALL This run was terminated on: 19:58:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=