Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55: 8 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 24 9 3 742 171 29 Max 25 10 4 749 194 35 Sum 885 349 109 26809 6559 1171 bravais-lattice index = 14 lattice parameter (alat) = 5.1060 a.u. unit-cell volume = 176.9223 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 42.0000 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)= 5.106040 celldm(2)= 1.000000 celldm(3)= 1.329016 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 1.329016 ) 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 0.752437 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Ni 10.00 58.69340 Ni( 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 0.1074909), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2149819), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3224728), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1074909), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2149819), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.3224728), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1074909), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2149819), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.3224728), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1074909), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2149819), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.3224728), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1074909), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2149819), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.3224728), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1074909), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2149819), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.3224728), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1074909), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2149819), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.3224728), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1074909), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2149819), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.3224728), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1074909), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2149819), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.3224728), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1074909), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2149819), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.3224728), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1074909), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2149819), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.3224728), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1074909), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2149819), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.3224728), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1074909), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2149819), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.3224728), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1074909), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2149819), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.3224728), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1074909), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2149819), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.3224728), 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: 26809 G-vectors FFT dimensions: ( 36, 36, 45) Smooth grid: 6559 G-vectors FFT dimensions: ( 24, 24, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 28) NL pseudopotentials 0.03 Mb ( 28, 68) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 749) G-vector shells 0.00 Mb ( 379) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 56, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 19.99958, renormalised to 20.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 24.4 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 4.9 secs total energy = -164.39352695 Ry Harris-Foulkes estimate = -165.96340293 Ry estimated scf accuracy < 1.81468646 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-03, avg # of iterations = 3.7 total cpu time spent up to now is 7.1 secs total energy = -162.69136724 Ry Harris-Foulkes estimate = -170.73678258 Ry estimated scf accuracy < 35.38400944 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-03, avg # of iterations = 3.1 total cpu time spent up to now is 8.9 secs total energy = -165.70501788 Ry Harris-Foulkes estimate = -165.77516901 Ry estimated scf accuracy < 0.26036707 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 1.7 total cpu time spent up to now is 10.1 secs total energy = -165.74207293 Ry Harris-Foulkes estimate = -165.74273098 Ry estimated scf accuracy < 0.00318036 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.59E-05, avg # of iterations = 4.4 total cpu time spent up to now is 12.6 secs total energy = -165.74794291 Ry Harris-Foulkes estimate = -165.74845144 Ry estimated scf accuracy < 0.00139328 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-06, avg # of iterations = 1.5 total cpu time spent up to now is 13.8 secs total energy = -165.74812431 Ry Harris-Foulkes estimate = -165.74813913 Ry estimated scf accuracy < 0.00023270 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 3.0 total cpu time spent up to now is 15.4 secs total energy = -165.74812907 Ry Harris-Foulkes estimate = -165.74817628 Ry estimated scf accuracy < 0.00024126 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 1.0 total cpu time spent up to now is 16.5 secs total energy = -165.74810477 Ry Harris-Foulkes estimate = -165.74813581 Ry estimated scf accuracy < 0.00008304 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 17.9 secs total energy = -165.74811958 Ry Harris-Foulkes estimate = -165.74812027 Ry estimated scf accuracy < 0.00000135 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-09, avg # of iterations = 3.6 total cpu time spent up to now is 19.9 secs total energy = -165.74812086 Ry Harris-Foulkes estimate = -165.74812093 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.9 total cpu time spent up to now is 21.2 secs total energy = -165.74812086 Ry Harris-Foulkes estimate = -165.74812088 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 2.8 total cpu time spent up to now is 22.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 821 PWs) bands (ev): 6.1032 6.1032 9.6781 9.6781 9.7475 9.7475 12.8150 12.8150 13.1312 13.1312 13.9930 13.9930 14.6331 14.6331 15.0873 15.0873 15.8127 15.8127 16.0268 16.0268 16.4970 16.4970 18.6680 18.6680 26.6834 26.6834 27.3284 27.3285 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 0.9997 0.9997 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1075 ( 822 PWs) bands (ev): 6.3695 6.3695 9.7403 9.7403 9.8491 9.8491 12.8914 12.8914 13.2168 13.2168 13.9115 13.9115 14.6807 14.6807 14.9871 14.9871 15.7078 15.7078 15.7652 15.7652 16.2829 16.2829 17.5226 17.5226 27.6541 27.6541 28.4251 28.4253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2150 ( 822 PWs) bands (ev): 7.0914 7.0914 9.8908 9.8908 10.0866 10.0866 13.0772 13.0772 13.4342 13.4342 13.7389 13.7389 14.7119 14.7119 14.8352 14.8352 15.0422 15.0422 15.3583 15.3583 15.6471 15.6471 15.8501 15.8501 29.2353 29.2353 30.2959 30.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3225 ( 822 PWs) bands (ev): 7.9059 7.9059 10.0253 10.0253 10.2642 10.2642 12.9899 12.9899 13.4308 13.4308 13.9194 13.9194 14.1461 14.1461 14.4970 14.4970 14.7851 14.7851 14.8072 14.8072 15.1155 15.1155 15.4861 15.4861 31.2509 31.2509 32.1790 32.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111-0.0000 ( 807 PWs) bands (ev): 6.4244 6.4244 9.8219 9.8219 9.9884 9.9884 12.7124 12.7124 13.1342 13.1342 14.0361 14.0361 14.5441 14.5441 15.0642 15.0642 15.3358 15.3358 15.6599 15.6599 16.2155 16.2155 19.8530 19.8530 25.6433 25.6433 27.0157 27.0157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1075 ( 817 PWs) bands (ev): 6.6853 6.6853 9.8873 9.8873 10.0823 10.0823 12.7494 12.7494 13.1750 13.1750 14.0050 14.0050 14.5958 14.5958 14.9565 14.9565 15.0645 15.0645 15.4609 15.4609 16.1386 16.1386 18.6864 18.6864 26.2550 26.2550 28.3781 28.3781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2150 ( 818 PWs) bands (ev): 7.3950 7.3950 10.0376 10.0376 10.2890 10.2890 12.7999 12.7999 13.2948 13.2948 13.9337 13.9337 14.3069 14.3069 14.7163 14.7163 14.8757 14.8757 15.0105 15.0105 15.8993 15.8993 16.7977 16.7977 27.6223 27.6223 30.2601 30.2601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8366 0.8366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.3225 ( 819 PWs) bands (ev): 8.2117 8.2117 10.1855 10.1855 10.3358 10.3358 12.7521 12.7521 13.3201 13.3201 13.7772 13.7772 14.0142 14.0142 14.4202 14.4202 14.7335 14.7335 15.2278 15.2278 15.3014 15.3014 15.7298 15.7298 29.2966 29.2966 30.9037 30.9037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222-0.0000 ( 805 PWs) bands (ev): 7.3019 7.3019 10.1454 10.1454 10.6884 10.6884 12.2559 12.2559 13.3123 13.3123 14.0324 14.0324 14.3084 14.3084 14.4361 14.4361 15.1594 15.1594 15.1755 15.1755 15.8989 15.8989 21.9299 21.9299 22.9384 22.9384 26.8354 26.8354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8412 0.8412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.1075 ( 817 PWs) bands (ev): 7.5315 7.5315 10.1819 10.1819 10.7969 10.7969 12.2355 12.2355 13.2283 13.2283 14.0979 14.0979 14.2160 14.2160 14.4183 14.4183 14.9345 14.9345 15.1121 15.1121 16.0111 16.0111 20.4355 20.4355 23.3559 23.3559 28.6286 28.6286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.2150 ( 815 PWs) bands (ev): 8.1441 8.1441 10.2147 10.2147 11.0352 11.0352 12.2367 12.2367 13.1585 13.1585 13.8701 13.8701 14.1275 14.1275 14.2211 14.2211 14.8937 14.8937 15.1021 15.1021 16.0403 16.0403 18.0798 18.0798 24.5726 24.5726 29.8296 29.8296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2222 0.3225 ( 817 PWs) bands (ev): 8.8453 8.8453 10.0947 10.0947 11.0903 11.0903 12.5700 12.5700 13.1972 13.1972 13.5573 13.5573 13.7924 13.7924 14.0791 14.0791 15.1106 15.1106 15.4929 15.4929 15.8074 15.8074 16.2614 16.2614 26.1704 26.1704 28.0113 28.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 806 PWs) bands (ev): 8.4755 8.4755 10.5977 10.5977 11.2697 11.2697 11.8924 11.8924 13.4212 13.4212 13.8607 13.8607 13.9549 13.9549 14.1095 14.1095 14.7781 14.7781 15.4592 15.4592 15.6462 15.6462 20.3113 20.3113 24.3386 24.3386 26.7829 26.7829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1075 ( 811 PWs) bands (ev): 8.6105 8.6105 10.4841 10.4841 11.3203 11.3203 12.1225 12.1225 13.2046 13.2046 13.8330 13.8330 14.0171 14.0171 14.1192 14.1192 14.7736 14.7736 15.5317 15.5317 15.7495 15.7495 20.4135 20.4135 22.4791 22.4791 28.4599 28.4599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2150 ( 812 PWs) bands (ev): 8.9283 8.9283 10.1262 10.1262 11.7889 11.7889 12.4930 12.4930 13.0224 13.0224 13.6201 13.6201 13.9535 13.9535 14.1210 14.1210 15.1598 15.1598 15.4252 15.4252 16.0035 16.0035 18.9408 18.9408 22.1849 22.1849 27.0742 27.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3225 ( 810 PWs) bands (ev): 9.2778 9.2778 9.7289 9.7289 12.4238 12.4238 12.6335 12.6335 13.1724 13.1724 13.4027 13.4027 13.8968 13.8968 14.1875 14.1875 15.4504 15.4504 15.7178 15.7178 16.0211 16.0211 16.8104 16.8104 23.3848 23.3848 25.2873 25.2873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444-0.0000 ( 818 PWs) bands (ev): 9.4207 9.4207 10.9208 10.9208 11.3287 11.3287 11.9282 11.9282 13.2695 13.2695 13.6251 13.6251 13.7288 13.7288 14.4236 14.4236 14.5911 14.5911 14.9947 14.9947 16.3608 16.3608 18.5807 18.5807 26.3765 26.3765 27.1141 27.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1075 ( 805 PWs) bands (ev): 9.4471 9.4471 10.4216 10.4216 11.4562 11.4562 12.5991 12.5991 13.0945 13.0945 13.7282 13.7282 13.7991 13.7991 13.9941 13.9941 14.9590 14.9590 15.3675 15.3675 16.2980 16.2980 18.5288 18.5288 24.2207 24.2207 26.5174 26.5174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2150 ( 807 PWs) bands (ev): 9.4441 9.4441 9.8207 9.8207 12.0052 12.0052 12.7347 12.7347 13.4357 13.4357 13.6670 13.6670 13.9836 13.9836 14.2083 14.2083 15.4285 15.4285 15.8363 15.8363 16.0809 16.0809 18.0875 18.0875 22.1883 22.1883 24.6801 24.6801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.3225 ( 811 PWs) bands (ev): 9.3293 9.3293 9.5774 9.5774 12.3679 12.3679 12.7320 12.7320 13.3006 13.3006 14.0797 14.0797 14.4491 14.4491 15.0275 15.0275 15.6143 15.6143 15.8467 15.8467 16.1024 16.1024 16.8035 16.8035 21.5579 21.5579 23.4219 23.4219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111-0.0000 ( 815 PWs) bands (ev): 6.7439 6.7439 10.0791 10.0791 10.1058 10.1058 12.6123 12.6123 13.0908 13.0908 14.0655 14.0655 14.4294 14.4294 14.7982 14.7982 15.1133 15.1133 15.4524 15.4524 16.2388 16.2388 20.6550 20.6550 25.7872 25.7872 26.4204 26.4204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1075 ( 813 PWs) bands (ev): 7.0015 7.0015 10.1347 10.1347 10.2056 10.2056 12.6386 12.6386 13.0679 13.0679 14.0586 14.0586 14.3332 14.3332 14.6432 14.6432 15.0515 15.0515 15.4958 15.4958 15.9969 15.9969 19.4149 19.4149 26.4534 26.4534 27.0782 27.0782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.2150 ( 822 PWs) bands (ev): 7.7058 7.7058 10.2679 10.2679 10.3975 10.3975 12.6502 12.6502 13.0490 13.0490 13.7962 13.7962 14.1436 14.1436 14.5815 14.5815 15.1016 15.1016 15.3083 15.3083 15.4437 15.4437 17.4950 17.4950 27.7238 27.7238 28.3949 28.3949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3225 ( 818 PWs) bands (ev): 8.5426 8.5426 10.3389 10.3389 10.4062 10.4062 12.5642 12.5642 13.1438 13.1438 13.5273 13.5273 14.2871 14.2871 14.3371 14.3371 14.7898 14.7898 14.8907 14.8907 15.5624 15.5624 16.2457 16.2457 29.2824 29.2824 29.8018 29.8018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 806 PWs) bands (ev): 7.6116 7.6116 10.3930 10.3930 10.7680 10.7680 12.1864 12.1864 13.0298 13.0298 13.8493 13.8493 14.2707 14.2707 14.4109 14.4109 15.0317 15.0317 15.2081 15.2081 16.0773 16.0773 22.4145 22.4145 23.3748 23.3748 26.5583 26.5583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1075 ( 812 PWs) bands (ev): 7.8439 7.8439 10.4404 10.4404 10.8628 10.8628 12.1682 12.1682 12.9263 12.9263 13.6613 13.6613 14.2634 14.2634 14.5603 14.5603 15.0061 15.0061 15.1918 15.1918 15.9586 15.9586 20.8846 20.8846 23.7592 23.7592 27.8574 27.8574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0617 0.0617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.2150 ( 815 PWs) bands (ev): 8.4690 8.4690 10.4688 10.4688 11.0723 11.0723 12.1586 12.1586 12.8282 12.8282 13.3749 13.3749 14.2253 14.2253 14.6098 14.6098 14.7973 14.7973 15.3899 15.3899 15.7177 15.7177 18.6025 18.6025 24.9160 24.9160 28.9561 28.9561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3225 ( 818 PWs) bands (ev): 9.2262 9.2262 10.2556 10.2556 11.1180 11.1180 12.3693 12.3693 12.9696 12.9696 13.2688 13.2688 13.9278 13.9278 14.3760 14.3760 14.8086 14.8086 15.2423 15.2423 15.9997 15.9997 16.9556 16.9556 26.4522 26.4522 28.2143 28.2143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333-0.0000 ( 808 PWs) bands (ev): 8.7703 8.7703 10.7911 10.7911 11.2215 11.2215 11.7722 11.7722 12.9533 12.9533 13.4329 13.4329 14.3028 14.3028 14.4637 14.4637 14.7872 14.7872 15.5840 15.5840 15.7524 15.7524 20.6303 20.6303 24.6884 24.6884 26.7589 26.7589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1075 ( 808 PWs) bands (ev): 8.9158 8.9158 10.6997 10.6997 11.2637 11.2637 11.9418 11.9418 12.8821 12.8821 13.3470 13.3470 14.2163 14.2163 14.5335 14.5335 14.9469 14.9469 15.5323 15.5323 15.8042 15.8042 20.8434 20.8434 22.6664 22.6664 28.7185 28.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.2150 ( 813 PWs) bands (ev): 9.2505 9.2505 10.3579 10.3579 11.6884 11.6884 12.2394 12.2394 12.8311 12.8311 13.2206 13.2206 14.1348 14.1348 14.3605 14.3605 15.2279 15.2279 15.6326 15.6326 15.8767 15.8767 19.5063 19.5063 22.3615 22.3615 27.2674 27.2674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9643 0.9643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.3225 ( 815 PWs) bands (ev): 9.6045 9.6045 9.9781 9.9781 12.0723 12.0723 12.5798 12.5798 12.9703 12.9703 13.2841 13.2841 13.8847 13.8847 14.2946 14.2946 15.2083 15.2083 15.5501 15.5501 16.3932 16.3932 17.5938 17.5938 23.6320 23.6320 25.4291 25.4291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 811 PWs) bands (ev): 9.7700 9.7700 10.9249 10.9249 11.1977 11.1977 11.6052 11.6052 12.9298 12.9298 13.2383 13.2383 14.3658 14.3658 14.7147 14.7147 14.8045 14.8045 15.2824 15.2824 16.4046 16.4046 18.6837 18.6837 26.6363 26.6363 27.3441 27.3441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1075 ( 810 PWs) bands (ev): 9.7967 9.7967 10.4996 10.4996 11.3812 11.3812 11.9406 11.9406 12.9677 12.9677 13.3553 13.3553 14.2076 14.2076 14.3588 14.3588 15.2391 15.2391 15.5974 15.5974 16.3990 16.3990 18.7157 18.7157 24.3931 24.3931 26.6979 26.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2150 ( 811 PWs) bands (ev): 9.6999 9.6999 10.1011 10.1011 11.8341 11.8341 12.2516 12.2516 13.0290 13.0290 13.7319 13.7319 14.1014 14.1014 14.2150 14.2150 15.6129 15.6129 15.9528 15.9528 16.4756 16.4756 18.5858 18.5858 22.2859 22.2859 24.7633 24.7633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0917 0.0917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.3225 ( 814 PWs) bands (ev): 9.4905 9.4905 9.9943 9.9943 11.9977 11.9977 12.5707 12.5707 13.2234 13.2234 14.0418 14.0418 14.2174 14.2174 14.4244 14.4244 15.5603 15.5603 15.9171 15.9171 16.8868 16.8868 17.8372 17.8372 21.6400 21.6400 23.4136 23.4136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5814 0.5814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222-0.0000 ( 797 PWs) bands (ev): 8.4115 8.4115 10.7642 10.7642 11.2116 11.2116 11.9486 11.9486 12.4162 12.4162 13.3943 13.3943 14.4276 14.4276 14.6308 14.6308 14.8050 14.8050 15.3075 15.3075 16.2100 16.2100 23.4869 23.4869 24.1287 24.1287 24.8001 24.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1075 ( 806 PWs) bands (ev): 8.6367 8.6367 10.8755 10.8755 11.2365 11.2365 11.9507 11.9507 12.2827 12.2827 13.1936 13.1936 14.5489 14.5489 14.6564 14.6564 14.8682 14.8682 15.3846 15.3846 15.9772 15.9772 21.9133 21.9133 24.3373 24.3373 25.3630 25.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0165 0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.2150 ( 814 PWs) bands (ev): 9.2348 9.2348 10.9972 10.9972 11.2767 11.2767 11.9237 11.9237 12.2648 12.2648 12.9468 12.9468 14.4965 14.4965 14.6423 14.6423 14.8334 14.8334 15.4439 15.4439 15.8793 15.8793 19.5911 19.5911 25.6120 25.6120 26.0816 26.0816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9571 0.9571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.3225 ( 815 PWs) bands (ev): 9.9836 9.9836 10.6498 10.6498 11.3056 11.3056 11.9860 11.9860 12.5388 12.5388 13.1106 13.1106 14.0052 14.0052 14.6261 14.6261 14.7151 14.7151 15.0098 15.0098 16.6006 16.6006 17.8785 17.8785 26.9705 26.9705 27.3701 27.3701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 807 PWs) bands (ev): 9.3635 9.3635 10.7810 10.7810 11.4100 11.4100 11.7198 11.7198 12.2270 12.2270 13.4404 13.4404 14.7262 14.7262 14.8116 14.8116 14.9555 14.9555 15.5711 15.5711 16.0929 16.0929 21.2790 21.2790 25.4560 25.4560 25.9061 25.9061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1075 ( 811 PWs) bands (ev): 9.5269 9.5269 10.8839 10.8839 11.3454 11.3454 11.7442 11.7442 12.2304 12.2304 13.2930 13.2930 14.6374 14.6374 14.7387 14.7387 15.2666 15.2666 15.6441 15.6441 15.9546 15.9546 21.7027 21.7027 23.2198 23.2198 26.6111 26.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0809 0.0809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.2150 ( 812 PWs) bands (ev): 9.8696 9.8696 10.9241 10.9241 11.4001 11.4001 11.9209 11.9209 12.2923 12.2923 13.1337 13.1337 14.4420 14.4420 14.6480 14.6480 15.2108 15.2108 15.6043 15.6043 16.3764 16.3764 20.6414 20.6414 22.9032 22.9032 27.2238 27.2238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3225 ( 811 PWs) bands (ev): 10.0925 10.0925 10.8186 10.8186 11.5525 11.5525 12.0118 12.0118 12.7693 12.7693 13.2472 13.2472 13.9753 13.9753 14.5433 14.5433 15.1002 15.1002 15.3193 15.3193 17.2328 17.2328 18.8054 18.8054 24.2669 24.2669 25.9386 25.9386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 807 PWs) bands (ev): 10.0771 10.0771 10.5861 10.5861 11.0692 11.0692 11.7359 11.7359 12.2235 12.2235 13.7671 13.7671 15.0016 15.0016 15.1154 15.1154 15.2577 15.2577 15.7890 15.7890 16.5087 16.5087 18.9315 18.9315 26.9271 26.9271 27.7125 27.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.4444 0.1075 ( 811 PWs) bands (ev): 10.0654 10.0654 10.7285 10.7285 11.0883 11.0883 11.7407 11.7407 12.2842 12.2842 13.7264 13.7264 14.6948 14.6948 14.7834 14.7834 15.6301 15.6301 15.9572 15.9572 16.7545 16.7545 19.1887 19.1887 24.8180 24.8180 27.1062 27.1062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0678 0.0678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.2150 ( 814 PWs) bands (ev): 9.9764 9.9764 10.8741 10.8741 11.2495 11.2495 11.9531 11.9531 12.4421 12.4421 13.7127 13.7127 14.3364 14.3364 14.5850 14.5850 15.6316 15.6316 16.0428 16.0428 17.4842 17.4842 19.7332 19.7332 22.6139 22.6139 25.0356 25.0356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.3225 ( 819 PWs) bands (ev): 9.8802 9.8802 10.8642 10.8642 11.3711 11.3711 12.0587 12.0587 13.1427 13.1427 13.7820 13.7820 13.9633 13.9633 14.5179 14.5179 15.5086 15.5086 15.8472 15.8472 18.3478 18.3478 19.5433 19.5433 21.9342 21.9342 23.4845 23.4845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 808 PWs) bands (ev): 9.5935 9.5935 10.5486 10.5486 11.1874 11.1874 11.3744 11.3744 13.0972 13.0972 14.1105 14.1105 15.0035 15.0035 15.2217 15.2217 15.2870 15.2870 15.6689 15.6689 16.2456 16.2456 21.0326 21.0326 24.4921 24.4921 26.7962 26.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1075 ( 816 PWs) bands (ev): 9.7226 9.7226 10.6823 10.6823 11.2590 11.2590 11.3748 11.3748 13.0181 13.0181 13.7314 13.7314 14.9687 14.9687 15.2005 15.2005 15.3125 15.3125 15.9802 15.9802 16.1838 16.1838 21.6450 21.6450 23.9081 23.9081 25.3293 25.3293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2150 ( 814 PWs) bands (ev): 10.0169 10.0169 10.7901 10.7901 11.3348 11.3348 11.7814 11.7814 12.8499 12.8499 13.2995 13.2995 14.7895 14.7895 14.9996 14.9996 15.2540 15.2540 15.6201 15.6201 17.1505 17.1505 21.8299 21.8299 23.1562 23.1562 25.0725 25.0725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3225 ( 812 PWs) bands (ev): 10.3061 10.3061 10.6619 10.6619 11.4048 11.4048 12.4041 12.4041 12.8404 12.8404 13.2125 13.2125 14.2911 14.2911 14.7608 14.7608 15.2377 15.2377 15.3924 15.3924 18.1538 18.1538 20.0770 20.0770 24.8949 24.8949 25.2528 25.2528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 809 PWs) bands (ev): 9.4679 9.4679 10.4476 10.4476 10.9832 10.9832 11.1914 11.1914 13.7534 13.7534 14.7200 14.7200 15.3678 15.3678 15.5292 15.5292 15.7845 15.7845 16.1591 16.1591 16.5939 16.5939 19.0545 19.0545 25.3486 25.3486 27.7528 27.7529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1075 ( 812 PWs) bands (ev): 9.5614 9.5614 10.5344 10.5344 11.0988 11.0988 11.2879 11.2879 13.5583 13.5583 14.3823 14.3823 15.1840 15.1840 15.2349 15.2349 15.7570 15.7570 16.1707 16.1707 17.3108 17.3108 19.6215 19.6215 25.0157 25.0157 26.3885 26.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2150 ( 812 PWs) bands (ev): 9.7981 9.7981 10.5854 10.5854 11.2492 11.2492 11.8788 11.8788 13.1237 13.1237 13.8357 13.8357 14.8869 14.8869 14.9927 14.9927 15.6077 15.6077 16.0534 16.0534 18.5208 18.5208 20.8637 20.8637 23.3299 23.3299 25.3185 25.3185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.3225 ( 817 PWs) bands (ev): 10.0599 10.0599 10.4949 10.4949 11.3744 11.3744 12.5294 12.5294 13.0254 13.0254 13.5594 13.5594 14.3954 14.3954 14.7970 14.7970 15.5278 15.5278 15.8957 15.8957 19.6892 19.6892 21.3700 21.3700 22.5156 22.5156 23.8862 23.8862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8701 0.8701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444-0.0000 ( 816 PWs) bands (ev): 9.0557 9.0557 10.3132 10.3132 10.8278 10.8278 10.9376 10.9376 15.2510 15.2510 15.5276 15.5276 15.7257 15.7257 15.8397 15.8397 16.3065 16.3065 16.3424 16.3424 16.8316 16.8316 18.4313 18.4313 24.2812 24.2812 26.2980 26.2980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 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 0.1075 ( 818 PWs) bands (ev): 9.1649 9.1649 10.3958 10.3958 10.8740 10.8740 11.1636 11.1636 14.7080 14.7080 15.0639 15.0639 15.4160 15.4160 15.6513 15.6513 15.8822 15.8822 16.4493 16.4493 18.0181 18.0181 19.3492 19.3492 24.3028 24.3028 25.5080 25.5081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9474 0.9474 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 0.2150 ( 815 PWs) bands (ev): 9.4339 9.4339 10.5346 10.5346 10.9978 10.9978 11.8621 11.8621 13.8295 13.8295 14.1154 14.1154 15.1387 15.1387 15.3806 15.3806 15.6591 15.6591 16.4489 16.4489 19.6292 19.6292 21.1229 21.1229 23.9592 23.9592 24.8428 24.8428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3225 ( 823 PWs) bands (ev): 9.6833 9.6833 10.6276 10.6276 11.1255 11.1255 12.7711 12.7711 13.3251 13.3251 13.5202 13.5202 14.7115 14.7115 14.8811 14.8811 15.6291 15.6291 16.4453 16.4453 21.0604 21.0604 22.8127 22.8127 23.2083 23.2083 24.0830 24.0830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 15.9216 ev ! total energy = -165.74812087 Ry Harris-Foulkes estimate = -165.74812087 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 3.45727810 Ry hartree contribution = 25.90936873 Ry xc contribution = -65.47575053 Ry ewald contribution = -129.63884778 Ry smearing contrib. (-TS) = -0.00016939 Ry convergence has been achieved in 12 iterations Writing output data file NiPt.save init_run : 1.05s CPU 1.13s WALL ( 1 calls) electrons : 18.83s CPU 19.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.42s CPU 0.46s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 15.30s CPU 15.88s WALL ( 12 calls) sum_band : 3.05s CPU 3.13s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.02s WALL ( 13 calls) newd : 0.45s CPU 0.46s WALL ( 13 calls) mix_rho : 0.01s CPU 0.01s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 1500 calls) cegterg : 14.88s CPU 15.29s WALL ( 720 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.43s WALL ( 720 calls) addusdens : 0.24s CPU 0.24s WALL ( 12 calls) Called by *egterg: h_psi : 7.31s CPU 7.58s WALL ( 2735 calls) s_psi : 0.42s CPU 0.45s WALL ( 2735 calls) g_psi : 0.02s CPU 0.01s WALL ( 1955 calls) cdiaghg : 6.42s CPU 6.52s WALL ( 2675 calls) cegterg:over : 0.36s CPU 0.40s WALL ( 1955 calls) cegterg:upda : 0.32s CPU 0.26s WALL ( 1955 calls) cegterg:last : 0.08s CPU 0.15s WALL ( 780 calls) cdiaghg:chol : 0.32s CPU 0.35s WALL ( 2675 calls) cdiaghg:inve : 0.11s CPU 0.10s WALL ( 2675 calls) cdiaghg:para : 0.44s CPU 0.45s WALL ( 5350 calls) Called by h_psi: h_psi:vloc : 6.33s CPU 6.53s WALL ( 2735 calls) h_psi:vnl : 0.97s CPU 1.04s WALL ( 2735 calls) add_vuspsi : 0.59s CPU 0.63s WALL ( 2735 calls) General routines calbec : 0.55s CPU 0.53s WALL ( 3455 calls) fft : 0.05s CPU 0.05s WALL ( 387 calls) ffts : 0.00s CPU 0.00s WALL ( 100 calls) fftw : 6.44s CPU 7.15s WALL ( 264072 calls) interpolate : 0.02s CPU 0.02s WALL ( 100 calls) Parallel routines fft_scatter : 4.14s CPU 4.64s WALL ( 264559 calls) PWSCF : 22.60s CPU 24.90s WALL This run was terminated on: 20:55:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=