Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:44:22 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 30 12 3 962 226 39 Max 31 13 4 969 252 46 Sum 1085 437 137 34707 8659 1545 bravais-lattice index = 14 lattice parameter (alat) = 5.6144 a.u. unit-cell volume = 227.8417 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 433.0000 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)= 5.614376 celldm(2)= 1.000000 celldm(3)= 1.287445 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 1.287445 ) 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 0.776732 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 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 Hg 12.00 200.59000 Hg( 1.00) Pt 10.00 195.08400 Pt( 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 0.1109617), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2219234), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3328852), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1109617), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2219234), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.3328852), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1109617), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2219234), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.3328852), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1109617), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2219234), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.3328852), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1109617), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2219234), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.3328852), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1109617), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2219234), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.3328852), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1109617), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2219234), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.3328852), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1109617), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2219234), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.3328852), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1109617), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2219234), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.3328852), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1109617), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2219234), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.3328852), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1109617), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2219234), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.3328852), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1109617), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2219234), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.3328852), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1109617), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2219234), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.3328852), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1109617), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2219234), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.3328852), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1109617), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2219234), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.3328852), 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: 34707 G-vectors FFT dimensions: ( 40, 40, 48) Smooth grid: 8659 G-vectors FFT dimensions: ( 24, 24, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 64, 30) NL pseudopotentials 0.03 Mb ( 32, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 964) G-vector shells 0.00 Mb ( 497) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 64, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 68, 2, 30) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 21.99975, renormalised to 22.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 27.6 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 4.2 total cpu time spent up to now is 7.4 secs total energy = -164.81368975 Ry Harris-Foulkes estimate = -164.85186005 Ry estimated scf accuracy < 0.06281520 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 2.1 total cpu time spent up to now is 9.0 secs total energy = -164.82455555 Ry Harris-Foulkes estimate = -164.83538694 Ry estimated scf accuracy < 0.01572987 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-05, avg # of iterations = 2.5 total cpu time spent up to now is 10.8 secs total energy = -164.82930565 Ry Harris-Foulkes estimate = -164.83389548 Ry estimated scf accuracy < 0.01016952 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 2.0 total cpu time spent up to now is 12.2 secs total energy = -164.83140902 Ry Harris-Foulkes estimate = -164.83146006 Ry estimated scf accuracy < 0.00021427 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-07, avg # of iterations = 4.6 total cpu time spent up to now is 15.0 secs total energy = -164.83150891 Ry Harris-Foulkes estimate = -164.83154599 Ry estimated scf accuracy < 0.00007154 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 16.4 secs total energy = -164.83151860 Ry Harris-Foulkes estimate = -164.83151957 Ry estimated scf accuracy < 0.00000165 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-09, avg # of iterations = 4.0 total cpu time spent up to now is 19.1 secs total energy = -164.83152156 Ry Harris-Foulkes estimate = -164.83152189 Ry estimated scf accuracy < 0.00000111 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 20.3 secs total energy = -164.83152133 Ry Harris-Foulkes estimate = -164.83152159 Ry estimated scf accuracy < 0.00000048 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 3.0 total cpu time spent up to now is 22.0 secs total energy = -164.83152143 Ry Harris-Foulkes estimate = -164.83152143 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-11, avg # of iterations = 4.8 total cpu time spent up to now is 24.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1043 PWs) bands (ev): 6.0407 6.0407 7.5848 7.5848 7.7380 7.7380 9.4811 9.4811 9.7827 9.7827 10.6864 10.6864 12.6624 12.6624 13.6002 13.6002 15.2327 15.2327 15.4143 15.4143 16.2267 16.2267 17.9915 17.9915 23.5152 23.5152 24.4344 24.4344 25.8569 25.8569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1110 ( 1087 PWs) bands (ev): 6.2923 6.2923 7.6207 7.6207 7.8311 7.8311 9.5354 9.5354 9.8316 9.8316 10.7163 10.7163 12.5567 12.5567 13.4219 13.4219 14.9193 14.9193 15.2913 15.2913 16.0912 16.0912 16.7851 16.7851 24.4067 24.4067 25.9204 25.9204 26.4516 26.4516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2219 ( 1099 PWs) bands (ev): 6.9557 6.9557 7.7041 7.7041 8.1250 8.1250 9.6646 9.6646 9.9545 9.9545 10.7890 10.7890 12.3079 12.3079 12.6555 12.6555 14.0790 14.0790 14.9606 14.9606 15.3937 15.3937 15.8757 15.8757 26.0672 26.0672 28.0283 28.0283 29.3285 29.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.3329 ( 1083 PWs) bands (ev): 7.5358 7.5358 7.7743 7.7743 8.8374 8.8374 9.6980 9.6980 10.0711 10.0711 10.8541 10.8541 11.2274 11.2274 12.0917 12.0917 13.5476 13.5476 14.6646 14.6646 14.9000 14.9000 15.7567 15.7567 28.2015 28.2015 30.1755 30.1755 30.6777 30.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111-0.0000 ( 1085 PWs) bands (ev): 6.3091 6.3091 7.6756 7.6756 7.8313 7.8313 9.4931 9.4931 9.7740 9.7740 10.6250 10.6250 12.7427 12.7427 13.5824 13.5824 14.7379 14.7379 15.2465 15.2465 15.9436 15.9436 18.9898 18.9898 22.3772 22.3772 24.7990 24.7990 26.0403 26.0403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1110 ( 1079 PWs) bands (ev): 6.5453 6.5453 7.7085 7.7085 7.9188 7.9188 9.5453 9.5453 9.8074 9.8074 10.6482 10.6482 12.6568 12.6568 13.3911 13.3911 14.4357 14.4357 15.1511 15.1511 15.8510 15.8510 17.7437 17.7437 23.2058 23.2058 25.9074 25.9074 26.9968 26.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2219 ( 1084 PWs) bands (ev): 7.1535 7.1535 7.7883 7.7883 8.1905 8.1905 9.6639 9.6639 9.9116 9.9116 10.6908 10.6908 12.4190 12.4190 12.6333 12.6333 13.9375 13.9375 14.9055 14.9055 15.6172 15.6172 16.1643 16.1643 24.7682 24.7682 27.5959 27.5959 29.9609 29.9611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.3329 ( 1073 PWs) bands (ev): 7.6393 7.6393 7.8803 7.8803 8.7677 8.7677 9.6827 9.6827 10.1462 10.1462 10.7207 10.7207 11.2618 11.2618 12.3311 12.3311 13.6894 13.6894 14.7341 14.7341 15.0741 15.0741 15.7212 15.7212 26.5669 26.5669 28.6520 28.6520 29.6250 29.6250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1094 PWs) bands (ev): 7.0292 7.0292 7.8871 7.8871 8.0923 8.0923 9.5267 9.5267 9.8126 9.8126 10.5008 10.5008 12.8030 12.8030 13.4047 13.4047 14.1327 14.1327 14.9382 14.9382 15.5606 15.5606 20.0077 20.0077 21.1472 21.1472 24.8691 24.8691 27.2758 27.2758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1110 ( 1089 PWs) bands (ev): 7.1737 7.1737 7.9091 7.9091 8.1983 8.1983 9.5867 9.5867 9.8065 9.8065 10.5088 10.5088 12.7449 12.7449 13.2100 13.2100 14.0259 14.0259 14.9064 14.9064 15.5799 15.5799 19.2717 19.2717 20.8102 20.8102 26.5875 26.5875 27.8967 27.8967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2219 ( 1073 PWs) bands (ev): 7.4754 7.4754 7.9594 7.9594 8.5435 8.5435 9.6268 9.6268 9.9395 9.9395 10.5025 10.5025 12.4070 12.4070 12.8977 12.8977 13.9073 13.9073 14.8914 14.8914 15.5573 15.5573 17.1476 17.1476 22.0352 22.0352 27.5549 27.5549 28.3779 28.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3329 ( 1074 PWs) bands (ev): 7.6684 7.6684 8.0121 8.0121 9.0121 9.0121 9.5328 9.5328 10.2213 10.2213 10.5736 10.5736 11.7314 11.7314 12.8051 12.8051 14.0156 14.0156 14.9358 14.9358 15.3674 15.3674 15.7601 15.7601 23.6196 23.6196 25.7111 25.7111 30.0576 30.0576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1086 PWs) bands (ev): 7.6896 7.6896 8.1608 8.1608 8.6075 8.6075 9.7193 9.7193 9.9028 9.9028 10.4551 10.4551 12.6416 12.6416 12.8588 12.8588 14.1253 14.1253 14.5419 14.5419 15.2786 15.2786 18.2806 18.2806 23.2430 23.2430 24.8699 24.8699 28.9067 28.9068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1110 ( 1083 PWs) bands (ev): 7.6593 7.6593 8.0630 8.0630 8.8087 8.8087 9.7053 9.7053 10.0116 10.0116 10.4487 10.4487 12.5552 12.5552 12.9008 12.9008 14.1654 14.1654 14.6463 14.6463 15.3499 15.3499 18.5969 18.5969 20.9214 20.9214 27.0474 27.0474 27.4056 27.4056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2219 ( 1094 PWs) bands (ev): 7.6197 7.6197 7.9190 7.9190 9.1308 9.1308 9.5904 9.5904 10.2659 10.2659 10.5814 10.5814 12.4735 12.4735 13.0926 13.0926 14.2107 14.2107 14.8849 14.8849 15.4609 15.4609 18.0718 18.0718 19.7403 19.7403 24.8337 24.8337 29.5819 29.5819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3329 ( 1075 PWs) bands (ev): 7.6308 7.6308 7.7948 7.7948 9.2573 9.2573 9.5718 9.5718 10.3172 10.3172 10.8787 10.8787 12.5755 12.5755 13.4552 13.4552 14.3638 14.3638 15.1151 15.1151 15.4347 15.4347 16.1180 16.1180 20.9872 20.9872 22.9150 22.9150 30.5052 30.5053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1092 PWs) bands (ev): 7.8806 7.8806 8.2111 8.2111 9.3004 9.3004 9.8446 9.8446 10.3878 10.3878 10.5299 10.5299 12.3999 12.3999 12.6274 12.6274 13.5388 13.5388 14.2590 14.2590 15.1054 15.1054 17.5933 17.5933 25.0357 25.0357 25.9355 25.9355 26.8294 26.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1110 ( 1087 PWs) bands (ev): 7.8227 7.8227 8.0734 8.0734 9.2492 9.2492 9.7225 9.7225 10.3796 10.3796 10.9876 10.9876 12.3606 12.3606 12.7341 12.7341 13.8213 13.8213 14.4247 14.4247 15.2146 15.2146 17.5726 17.5726 22.5903 22.5903 24.6444 24.6444 28.6639 28.6639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2219 ( 1086 PWs) bands (ev): 7.6767 7.6767 7.8229 7.8229 9.2056 9.2056 9.5984 9.5984 10.2989 10.2989 11.7878 11.7878 12.5569 12.5569 13.0521 13.0521 14.3805 14.3805 14.8127 14.8127 15.4286 15.4286 17.3249 17.3249 20.3261 20.3261 22.3267 22.3267 30.7378 30.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3329 ( 1078 PWs) bands (ev): 7.5419 7.5419 7.6776 7.6776 9.1397 9.1397 9.5497 9.5497 10.3235 10.3235 11.9523 11.9523 12.9683 12.9683 14.1140 14.1140 14.7960 14.7960 15.1636 15.1636 15.4735 15.4735 16.2679 16.2679 19.6189 19.6189 20.6442 20.6442 30.2748 30.2748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111-0.0000 ( 1073 PWs) bands (ev): 6.5746 6.5746 7.7786 7.7786 7.8942 7.8942 9.4915 9.4915 9.7537 9.7537 10.5582 10.5582 12.8464 12.8464 13.5431 13.5431 14.4239 14.4239 15.1678 15.1678 15.7685 15.7685 19.6498 19.6498 22.2194 22.2194 24.1900 24.1900 26.0832 26.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1110 ( 1087 PWs) bands (ev): 6.8004 6.8004 7.8031 7.8031 7.9798 7.9798 9.5420 9.5420 9.7749 9.7749 10.5639 10.5639 12.7756 12.7756 13.3437 13.3437 14.2472 14.2472 15.1089 15.1089 15.6233 15.6233 18.3220 18.3220 23.0983 23.0983 24.8616 24.8616 27.3573 27.3573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2219 ( 1078 PWs) bands (ev): 7.3730 7.3730 7.8598 7.8598 8.2415 8.2415 9.6486 9.6486 9.8716 9.8716 10.5554 10.5554 12.4955 12.4955 12.7389 12.7389 13.9654 13.9654 14.8278 14.8278 15.4374 15.4374 16.6513 16.6513 24.5072 24.5072 26.3315 26.3315 29.8757 29.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9754 0.9754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.3329 ( 1072 PWs) bands (ev): 7.8270 7.8270 7.9047 7.9047 8.7512 8.7512 9.6413 9.6413 10.1693 10.1693 10.5481 10.5481 11.4076 11.4076 12.5623 12.5623 13.7625 13.7625 14.6689 14.6689 15.2884 15.2884 15.7908 15.7908 26.1087 26.1087 27.9034 27.9034 28.3228 28.3228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1095 PWs) bands (ev): 7.2737 7.2737 7.9714 7.9714 8.1198 8.1198 9.4991 9.4991 9.7605 9.7605 10.4185 10.4185 12.9425 12.9425 13.3997 13.3997 14.1352 14.1352 14.8566 14.8566 15.4791 15.4791 20.3708 20.3708 21.4896 21.4896 24.1572 24.1572 26.6024 26.6024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1110 ( 1089 PWs) bands (ev): 7.4192 7.4192 7.9941 7.9941 8.2142 8.2142 9.5601 9.5601 9.7525 9.7525 10.3878 10.3878 12.8874 12.8874 13.2904 13.2904 14.0815 14.0815 14.8695 14.8695 15.3751 15.3751 19.4937 19.4937 21.2715 21.2715 25.2228 25.2228 27.8078 27.8078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2219 ( 1081 PWs) bands (ev): 7.7013 7.7013 8.0274 8.0274 8.5634 8.5634 9.6130 9.6130 9.8783 9.8783 10.3165 10.3165 12.5722 12.5722 13.1059 13.1059 13.9779 13.9779 14.8360 14.8360 15.2800 15.2800 17.5365 17.5365 22.3164 22.3164 26.4938 26.4938 27.6706 27.6706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3329 ( 1067 PWs) bands (ev): 7.8597 7.8597 8.0569 8.0569 9.0215 9.0215 9.5460 9.5460 10.1056 10.1056 10.4498 10.4498 11.8892 11.8892 13.0410 13.0410 13.9278 13.9278 14.7458 14.7458 15.4611 15.4611 16.1726 16.1726 23.7134 23.7134 25.7966 25.7966 27.9129 27.9129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1091 PWs) bands (ev): 7.8492 7.8492 8.1360 8.1360 8.6501 8.6501 9.5820 9.5820 9.9128 9.9128 10.3937 10.3937 12.7962 12.7962 13.1378 13.1378 14.0561 14.0561 14.6686 14.6686 15.2635 15.2635 18.5647 18.5647 23.3384 23.3384 24.5546 24.5546 27.7700 27.7700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1110 ( 1085 PWs) bands (ev): 7.8172 7.8172 8.0988 8.0988 8.8057 8.8057 9.6194 9.6194 9.9394 9.9394 10.3942 10.3942 12.7612 12.7612 13.1693 13.1693 14.0899 14.0899 14.7269 14.7269 15.2986 15.2986 18.9205 18.9205 21.0223 21.0223 26.5216 26.5216 27.1535 27.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2219 ( 1084 PWs) bands (ev): 7.7800 7.7800 8.0029 8.0029 9.0997 9.0997 9.5794 9.5794 10.1225 10.1225 10.5253 10.5253 12.6471 12.6471 13.3158 13.3158 14.1082 14.1082 14.9506 14.9506 15.3599 15.3599 18.5071 18.5071 19.8810 19.8810 24.9160 24.9160 27.6486 27.6486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.3329 ( 1079 PWs) bands (ev): 7.7836 7.7836 7.9048 7.9048 9.2284 9.2284 9.5683 9.5683 10.2540 10.2540 10.8243 10.8243 12.6187 12.6187 13.4943 13.4943 14.0969 14.0969 15.0098 15.0098 15.6836 15.6836 16.7148 16.7148 21.0893 21.0893 23.0562 23.0562 28.5030 28.5030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2717 0.2717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.0000 ( 1084 PWs) bands (ev): 7.9944 7.9944 8.1525 8.1525 9.2111 9.2111 9.5679 9.5679 10.0921 10.0921 11.0020 11.0020 12.7243 12.7243 12.9277 12.9277 13.4688 13.4688 14.5538 14.5538 15.1586 15.1586 17.6438 17.6438 24.8686 24.8686 25.9883 25.9883 26.6487 26.6487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1110 ( 1079 PWs) bands (ev): 7.9128 7.9128 8.0998 8.0998 9.1630 9.1630 9.5834 9.5834 10.1306 10.1306 11.2549 11.2549 12.6369 12.6369 12.9878 12.9878 13.5714 13.5714 14.8146 14.8146 15.3432 15.3432 17.6732 17.6732 22.5784 22.5784 24.6509 24.6509 28.1560 28.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2219 ( 1084 PWs) bands (ev): 7.7549 7.7549 7.9593 7.9593 9.1502 9.1502 9.5401 9.5401 10.2010 10.2010 11.7966 11.7966 12.6453 12.6453 13.2533 13.2533 13.7907 13.7907 15.2345 15.2345 15.8000 15.8000 17.6548 17.6548 20.3154 20.3154 22.3664 22.3664 28.9767 28.9767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3329 ( 1083 PWs) bands (ev): 7.6426 7.6426 7.8481 7.8481 9.1331 9.1331 9.4921 9.4921 10.3025 10.3025 11.9515 11.9515 13.0503 13.0503 13.7086 13.7086 13.9920 13.9920 15.4281 15.4281 16.2907 16.2907 17.0267 17.0267 19.5497 19.5497 20.6931 20.6931 29.2887 29.2887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1094 PWs) bands (ev): 7.7770 7.7770 8.0539 8.0539 8.3998 8.3998 9.4207 9.4207 9.7299 9.7299 10.2837 10.2837 13.1510 13.1510 13.5180 13.5180 14.2242 14.2242 14.6127 14.6127 15.3869 15.3869 21.0905 21.0905 21.6720 21.6720 23.0217 23.0217 26.3342 26.3342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1110 ( 1091 PWs) bands (ev): 7.8728 7.8728 8.1158 8.1158 8.4677 8.4677 9.5017 9.5017 9.7089 9.7089 10.1949 10.1949 13.1436 13.1436 13.5180 13.5180 14.2002 14.2002 14.7269 14.7269 15.1555 15.1555 19.9851 19.9851 22.1683 22.1683 23.0110 23.0110 27.9795 27.9795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2219 ( 1084 PWs) bands (ev): 8.0030 8.0030 8.1641 8.1641 8.8467 8.8467 9.6464 9.6464 9.7756 9.7756 10.0382 10.0382 12.8748 12.8748 13.5399 13.5399 14.0565 14.0565 14.7100 14.7100 15.1683 15.1683 18.2220 18.2220 22.7804 22.7804 24.0377 24.0377 27.3307 27.3307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3329 ( 1075 PWs) bands (ev): 8.0501 8.0501 8.1703 8.1703 9.2704 9.2704 9.6236 9.6236 9.8469 9.8469 10.3407 10.3407 12.2359 12.2359 13.5609 13.5609 13.7811 13.7811 14.6221 14.6221 15.7898 15.7898 16.8576 16.8576 23.5117 23.5117 25.3996 25.3996 25.8375 25.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1083 PWs) bands (ev): 7.9344 7.9344 8.0572 8.0572 8.9751 8.9751 9.3567 9.3567 9.7601 9.7601 10.6580 10.6580 13.2233 13.2233 13.5933 13.5933 14.1867 14.1867 14.8478 14.8478 15.2740 15.2740 19.2698 19.2698 22.5341 22.5341 24.2772 24.2772 26.6714 26.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1110 ( 1090 PWs) bands (ev): 7.9205 7.9205 8.1365 8.1365 9.0256 9.0256 9.4646 9.4646 9.7465 9.7465 10.5863 10.5863 13.1564 13.1564 13.6833 13.6833 14.1528 14.1528 14.9134 14.9134 15.2559 15.2559 19.6121 19.6121 21.2507 21.2507 24.3156 24.3156 27.1679 27.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2219 ( 1083 PWs) bands (ev): 7.9376 7.9376 8.1818 8.1818 9.2029 9.2029 9.6274 9.6274 9.8624 9.8624 10.5372 10.5372 12.8884 12.8884 13.7370 13.7370 14.0313 14.0313 15.0182 15.0182 15.5904 15.5904 19.0591 19.0591 20.6638 20.6638 24.6407 24.6407 25.2728 25.2728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3329 ( 1085 PWs) bands (ev): 7.9636 7.9636 8.1516 8.1516 9.3784 9.3784 9.5389 9.5389 10.2176 10.2176 10.7128 10.7128 12.5211 12.5211 13.5231 13.5231 14.0832 14.0832 14.9778 14.9778 16.3821 16.3821 17.5922 17.5922 21.4625 21.4625 23.4910 23.4910 25.7676 25.7676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1079 PWs) bands (ev): 7.9167 7.9167 8.0269 8.0269 9.1718 9.1718 9.3501 9.3501 9.7443 9.7443 11.9037 11.9037 13.0341 13.0341 13.5676 13.5676 13.9578 13.9578 15.0382 15.0382 15.3234 15.3234 17.7781 17.7781 23.9421 23.9421 25.8536 25.8536 26.1700 26.1700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1110 ( 1086 PWs) bands (ev): 7.8504 7.8504 8.1189 8.1189 9.1185 9.1185 9.4726 9.4726 9.8075 9.8075 11.8599 11.8599 12.9837 12.9837 13.4054 13.4054 13.8712 13.8712 15.1854 15.1854 15.8198 15.8198 17.9607 17.9607 22.4511 22.4511 24.5597 24.5597 26.1968 26.1968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2219 ( 1093 PWs) bands (ev): 7.8153 7.8153 8.1646 8.1646 9.1398 9.1398 9.5700 9.5700 10.0156 10.0156 11.8729 11.8729 12.7458 12.7458 13.2056 13.2056 14.0055 14.0055 15.4258 15.4258 16.6383 16.6383 18.4782 18.4782 20.3839 20.3839 22.5083 22.5083 26.4160 26.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.3329 ( 1086 PWs) bands (ev): 7.8317 7.8317 8.1205 8.1205 9.2664 9.2664 9.4591 9.4591 10.2998 10.2998 11.9213 11.9213 12.6353 12.6353 13.1374 13.1374 14.1751 14.1751 15.4794 15.4794 17.4997 17.4997 18.5289 18.5289 19.4422 19.4422 20.9698 20.9698 26.8054 26.8054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 1096 PWs) bands (ev): 7.7603 7.7603 7.9248 7.9248 9.0196 9.0196 9.1661 9.1661 10.1308 10.1308 11.4050 11.4050 13.6364 13.6364 13.9201 13.9201 14.7608 14.7608 14.9636 14.9636 15.3666 15.3666 19.5271 19.5271 21.0555 21.0555 24.9816 24.9816 26.4015 26.4016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1110 ( 1090 PWs) bands (ev): 7.7938 7.7938 8.0045 8.0045 9.0500 9.0500 9.3229 9.3229 10.1367 10.1367 11.2407 11.2407 13.2241 13.2241 14.2663 14.2663 14.4071 14.4071 15.2384 15.2384 15.4733 15.4733 20.0891 20.0891 20.6501 20.6501 23.6817 23.6817 26.0736 26.0736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2219 ( 1088 PWs) bands (ev): 7.8894 7.8894 8.1270 8.1270 9.1596 9.1596 9.7598 9.7598 10.1449 10.1449 10.9555 10.9555 12.7791 12.7791 13.6248 13.6248 14.6609 14.6609 15.2414 15.2414 16.2886 16.2886 19.4354 19.4354 21.5742 21.5742 22.5900 22.5900 24.8826 24.8826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3329 ( 1096 PWs) bands (ev): 8.0091 8.0091 8.1437 8.1437 9.2715 9.2715 10.0877 10.0877 10.3158 10.3158 10.8807 10.8807 12.2765 12.2765 13.1858 13.1858 14.7406 14.7406 15.2265 15.2265 17.2794 17.2794 18.3287 18.3287 21.7873 21.7873 23.3838 23.3838 24.1596 24.1596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.0000 ( 1086 PWs) bands (ev): 7.6137 7.6137 7.8265 7.8265 8.8452 8.8452 9.0799 9.0799 10.4456 10.4456 12.4800 12.4800 13.8699 13.8699 14.2143 14.2143 14.7346 14.7346 15.3962 15.3962 15.6493 15.6493 17.8735 17.8735 22.1789 22.1789 24.3040 24.3040 26.0221 26.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1110 ( 1089 PWs) bands (ev): 7.6519 7.6519 7.9121 7.9121 8.8853 8.8853 9.2657 9.2657 10.4356 10.4356 12.3594 12.3594 13.2448 13.2448 13.9544 13.9544 14.6790 14.6790 15.5399 15.5399 16.4077 16.4077 18.3198 18.3198 21.6584 21.6584 23.8919 23.8919 24.9403 24.9403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2219 ( 1087 PWs) bands (ev): 7.7731 7.7731 8.0625 8.0625 9.0222 9.0222 9.7460 9.7460 10.3856 10.3856 12.0467 12.0467 12.6252 12.6252 13.1588 13.1588 14.8283 14.8283 15.7259 15.7259 17.4935 17.4935 19.2255 19.2255 20.6518 20.6518 22.6752 22.6752 24.3655 24.3655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3329 ( 1088 PWs) bands (ev): 7.9248 7.9248 8.1200 8.1200 9.1733 9.1733 10.2206 10.2206 10.3694 10.3694 11.8409 11.8409 12.1145 12.1145 12.7323 12.7323 14.8644 14.8644 15.7692 15.7692 18.3905 18.3905 19.3080 19.3080 20.4854 20.4854 21.7177 21.7177 24.3615 24.3615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.0000 ( 1098 PWs) bands (ev): 7.4020 7.4020 7.6942 7.6942 8.6270 8.6270 8.9083 8.9083 11.0417 11.0417 12.7830 12.7830 14.5479 14.5479 14.9655 14.9655 15.3109 15.3109 15.8748 15.8748 15.9531 15.9531 17.4081 17.4081 21.1529 21.1529 22.5874 22.5874 25.9356 25.9356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1110 ( 1089 PWs) bands (ev): 7.4836 7.4836 7.7763 7.7763 8.7031 8.7031 9.1020 9.1020 11.0469 11.0469 12.6673 12.6673 13.6914 13.6914 14.0981 14.0981 15.1946 15.1946 16.2337 16.2337 17.0785 17.0785 18.1709 18.1709 20.6853 20.6853 22.5226 22.5226 25.2743 25.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2219 ( 1096 PWs) bands (ev): 7.6790 7.6790 7.9642 7.9642 8.9074 8.9074 9.6481 9.6481 11.0525 11.0525 12.3068 12.3068 12.6592 12.6592 13.0294 13.0294 15.1164 15.1164 16.3780 16.3780 18.4614 18.4614 19.6716 19.6716 20.0785 20.0785 22.4247 22.4247 24.0208 24.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3329 ( 1098 PWs) bands (ev): 7.8553 7.8553 8.1172 8.1172 9.1150 9.1150 10.3681 10.3681 11.0331 11.0331 11.7994 11.7994 11.9842 11.9842 12.4042 12.4042 15.0296 15.0296 16.4198 16.4198 18.5895 18.5895 20.3163 20.3163 21.6909 21.6909 22.2411 22.2411 23.2713 23.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 16.7013 ev ! total energy = -164.83152144 Ry Harris-Foulkes estimate = -164.83152144 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 20.18072496 Ry hartree contribution = 15.64238029 Ry xc contribution = -55.85440675 Ry ewald contribution = -144.80018050 Ry smearing contrib. (-TS) = -0.00003945 Ry convergence has been achieved in 10 iterations Writing output data file HgPt.save init_run : 0.66s CPU 0.71s WALL ( 1 calls) electrons : 21.21s CPU 21.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.45s CPU 0.47s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 17.72s CPU 18.38s WALL ( 11 calls) sum_band : 3.04s CPU 3.08s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.43s CPU 0.44s WALL ( 11 calls) mix_rho : 0.02s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1380 calls) cegterg : 17.31s CPU 17.75s WALL ( 660 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.32s WALL ( 660 calls) addusdens : 0.28s CPU 0.28s WALL ( 11 calls) Called by *egterg: h_psi : 8.20s CPU 8.50s WALL ( 2804 calls) s_psi : 0.52s CPU 0.51s WALL ( 2804 calls) g_psi : 0.00s CPU 0.02s WALL ( 2084 calls) cdiaghg : 7.74s CPU 7.75s WALL ( 2684 calls) cegterg:over : 0.44s CPU 0.50s WALL ( 2084 calls) cegterg:upda : 0.28s CPU 0.33s WALL ( 2084 calls) cegterg:last : 0.17s CPU 0.18s WALL ( 767 calls) cdiaghg:chol : 0.34s CPU 0.40s WALL ( 2684 calls) cdiaghg:inve : 0.16s CPU 0.14s WALL ( 2684 calls) cdiaghg:para : 0.52s CPU 0.50s WALL ( 5368 calls) Called by h_psi: h_psi:vloc : 7.12s CPU 7.34s WALL ( 2804 calls) h_psi:vnl : 1.06s CPU 1.15s WALL ( 2804 calls) add_vuspsi : 0.68s CPU 0.70s WALL ( 2804 calls) General routines calbec : 0.48s CPU 0.57s WALL ( 3464 calls) fft : 0.05s CPU 0.05s WALL ( 335 calls) ffts : 0.00s CPU 0.00s WALL ( 88 calls) fftw : 7.61s CPU 7.85s WALL ( 284496 calls) interpolate : 0.02s CPU 0.02s WALL ( 88 calls) Parallel routines fft_scatter : 4.80s CPU 4.96s WALL ( 284919 calls) PWSCF : 24.71s CPU 26.63s WALL This run was terminated on: 19:44:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=