Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:15 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 11 3 817 207 37 Max 28 12 4 822 230 42 Sum 1005 421 137 29511 7969 1415 bravais-lattice index = 14 lattice parameter (alat) = 5.4122 a.u. unit-cell volume = 194.2896 (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 = 45.0000 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)= 5.412175 celldm(2)= 1.000000 celldm(3)= 1.225559 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 1.225559 ) 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 0.815954 ) PseudoPot. # 1 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 PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Pt 10.00 195.08400 Pt( 1.00) Zn 12.00 65.40900 Zn( 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 0.1165649), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2331298), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3496947), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1165649), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2331298), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.3496947), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1165649), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2331298), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.3496947), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1165649), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2331298), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.3496947), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1165649), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2331298), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.3496947), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1165649), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2331298), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.3496947), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1165649), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2331298), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.3496947), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1165649), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2331298), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.3496947), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1165649), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2331298), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.3496947), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1165649), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2331298), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.3496947), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1165649), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2331298), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.3496947), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1165649), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2331298), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.3496947), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1165649), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2331298), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.3496947), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1165649), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2331298), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.3496947), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1165649), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2331298), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.3496947), 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: 29511 G-vectors FFT dimensions: ( 36, 36, 45) Smooth grid: 7969 G-vectors FFT dimensions: ( 24, 24, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 62, 30) NL pseudopotentials 0.03 Mb ( 31, 68) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 817) G-vector shells 0.00 Mb ( 401) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 62, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 68, 2, 30) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 21.99641, 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: 25.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.34E-04, avg # of iterations = 2.1 total cpu time spent up to now is 6.1 secs total energy = -213.50667836 Ry Harris-Foulkes estimate = -213.60549118 Ry estimated scf accuracy < 0.13614731 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-04, avg # of iterations = 3.1 total cpu time spent up to now is 8.1 secs total energy = -213.51201780 Ry Harris-Foulkes estimate = -213.64734514 Ry estimated scf accuracy < 0.30078426 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 9.7 secs total energy = -213.57249806 Ry Harris-Foulkes estimate = -213.57555032 Ry estimated scf accuracy < 0.00595013 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 3.2 total cpu time spent up to now is 11.7 secs total energy = -213.57452519 Ry Harris-Foulkes estimate = -213.57474944 Ry estimated scf accuracy < 0.00055125 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 2.3 total cpu time spent up to now is 13.2 secs total energy = -213.57461653 Ry Harris-Foulkes estimate = -213.57462152 Ry estimated scf accuracy < 0.00001088 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-08, avg # of iterations = 4.0 total cpu time spent up to now is 15.5 secs total energy = -213.57462517 Ry Harris-Foulkes estimate = -213.57462560 Ry estimated scf accuracy < 0.00000117 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-09, avg # of iterations = 1.6 total cpu time spent up to now is 16.8 secs total energy = -213.57462528 Ry Harris-Foulkes estimate = -213.57462531 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 3.2 total cpu time spent up to now is 18.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 971 PWs) bands (ev): 4.6689 4.6689 7.3643 7.3643 7.4193 7.4193 8.1307 8.1307 8.2351 8.2351 8.4960 8.4960 10.3704 10.3704 10.9672 10.9672 13.3461 13.3461 13.5973 13.5973 14.4236 14.4236 17.4205 17.4205 23.1405 23.1405 23.8349 23.8349 23.9394 23.9394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 986 PWs) bands (ev): 4.9648 4.9648 7.4328 7.4328 7.4709 7.4709 8.1527 8.1527 8.2569 8.2569 8.5072 8.5072 10.3067 10.3067 10.8638 10.8638 13.1317 13.1317 13.4624 13.4624 14.3550 14.3550 16.1603 16.1603 23.6195 23.6195 24.4094 24.4094 25.8207 25.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 986 PWs) bands (ev): 5.8113 5.8113 7.5865 7.5865 7.5944 7.5944 8.2058 8.2058 8.3116 8.3116 8.5338 8.5338 10.1520 10.1520 10.4227 10.4227 12.5847 12.5847 13.1411 13.1411 14.2519 14.2519 14.3661 14.3661 25.1172 25.1172 25.9453 25.9453 28.2788 28.2789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3497 ( 982 PWs) bands (ev): 7.0043 7.0043 7.6597 7.6597 7.7019 7.7019 8.2360 8.2360 8.3638 8.3638 8.5568 8.5568 9.4600 9.4600 10.0124 10.0124 12.0668 12.0668 12.8819 12.8819 13.5623 13.5623 14.1960 14.1960 27.2539 27.2539 27.6874 27.6874 28.0738 28.0738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 975 PWs) bands (ev): 4.9377 4.9377 7.4346 7.4346 7.4924 7.4924 8.1301 8.1301 8.2359 8.2359 8.4777 8.4777 10.4615 10.4615 11.0059 11.0059 12.9627 12.9627 13.4544 13.4544 14.1731 14.1731 18.1992 18.1992 21.5647 21.5647 23.9335 23.9335 24.4172 24.4172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 981 PWs) bands (ev): 5.2247 5.2247 7.4922 7.4922 7.5465 7.5465 8.1496 8.1496 8.2472 8.2472 8.4890 8.4890 10.4124 10.4124 10.9073 10.9073 12.7338 12.7338 13.3463 13.3463 14.1225 14.1225 16.8750 16.8750 22.1252 22.1252 24.4862 24.4862 26.1742 26.1742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 987 PWs) bands (ev): 6.0377 6.0377 7.6045 7.6045 7.6882 7.6882 8.2008 8.2008 8.2863 8.2863 8.5078 8.5078 10.2710 10.2710 10.4705 10.4705 12.3164 12.3164 13.0922 13.0922 14.0389 14.0389 14.9334 14.9334 23.4473 23.4473 25.9224 25.9224 28.2817 28.2818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.3497 ( 994 PWs) bands (ev): 7.1389 7.1389 7.6633 7.6633 7.7878 7.7878 8.2513 8.2513 8.3778 8.3778 8.5304 8.5304 9.4261 9.4261 10.2211 10.2211 12.1226 12.1226 12.9230 12.9230 13.6891 13.6891 14.0742 14.0742 25.0344 25.0344 27.0819 27.0819 27.9973 27.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 992 PWs) bands (ev): 5.7047 5.7047 7.5737 7.5737 7.7033 7.7033 8.1107 8.1107 8.2607 8.2607 8.4407 8.4407 10.5677 10.5677 11.1552 11.1552 12.1787 12.1787 13.2027 13.2027 13.8011 13.8011 18.9274 18.9274 19.9390 19.9390 24.3542 24.3542 25.3053 25.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 985 PWs) bands (ev): 5.9504 5.9504 7.5965 7.5965 7.7635 7.7635 8.1459 8.1459 8.2386 8.2386 8.4519 8.4519 10.5267 10.5267 11.0997 11.0997 12.0218 12.0218 13.1747 13.1747 13.7691 13.7691 18.2470 18.2470 19.4484 19.4484 25.5976 25.5976 26.5369 26.5369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 988 PWs) bands (ev): 6.5971 6.5971 7.6258 7.6258 7.9155 7.9155 8.2008 8.2008 8.2764 8.2764 8.4645 8.4645 10.2792 10.2792 10.8973 10.8973 11.9402 11.9402 13.0997 13.0997 13.7200 13.7200 15.8718 15.8718 20.6651 20.6651 26.2754 26.2754 26.8548 26.8548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3497 ( 993 PWs) bands (ev): 7.2834 7.2834 7.5821 7.5821 8.0519 8.0519 8.1967 8.1967 8.3622 8.3622 8.7460 8.7460 9.5961 9.5961 10.7716 10.7716 12.2664 12.2664 13.0504 13.0504 13.6794 13.6794 14.1201 14.1201 22.2497 22.2497 24.3155 24.3155 28.3899 28.3899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 988 PWs) bands (ev): 6.8281 6.8281 7.7306 7.7306 7.8957 7.8957 8.1304 8.1304 8.2836 8.2836 8.4351 8.4351 10.5437 10.5437 10.9961 10.9961 11.8001 11.8001 12.7642 12.7642 13.6445 13.6445 17.0105 17.0105 21.9240 21.9240 24.3026 24.3026 27.1188 27.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 995 PWs) bands (ev): 6.9225 6.9225 7.6979 7.6979 7.9682 7.9682 8.2170 8.2170 8.2755 8.2755 8.4424 8.4424 10.4467 10.4467 10.9822 10.9822 11.9261 11.9261 12.8409 12.8409 13.6235 13.6235 17.2654 17.2654 19.8226 19.8226 25.6615 25.6615 27.2197 27.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 994 PWs) bands (ev): 7.0952 7.0952 7.5925 7.5925 8.1115 8.1115 8.1593 8.1593 8.3592 8.3592 8.7388 8.7388 10.2434 10.2434 11.2215 11.2215 12.1137 12.1137 12.9976 12.9976 13.5768 13.5768 16.5693 16.5693 18.7008 18.7008 23.7084 23.7084 28.0445 28.0445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3497 ( 996 PWs) bands (ev): 7.2560 7.2560 7.4320 7.4320 8.0964 8.0964 8.1781 8.1781 8.3966 8.3966 9.1054 9.1054 10.2200 10.2200 11.6455 11.6455 12.5132 12.5132 13.1257 13.1257 13.5138 13.5138 14.4755 14.4755 19.9124 19.9124 21.6775 21.6775 28.7126 28.7126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): 7.6909 7.6909 7.8936 7.8936 8.0464 8.0464 8.2736 8.2736 8.3382 8.3382 8.4656 8.4656 10.4740 10.4740 10.7667 10.7667 11.2079 11.2079 12.4435 12.4435 13.5894 13.5894 16.3265 16.3265 23.7872 23.7872 24.4706 24.4706 27.1339 27.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 991 PWs) bands (ev): 7.5456 7.5456 7.7088 7.7088 8.0765 8.0765 8.2195 8.2195 8.4076 8.4076 8.8799 8.8799 10.1689 10.1689 10.7850 10.7850 11.8383 11.8383 12.5589 12.5589 13.5939 13.5939 16.2906 16.2906 21.4897 21.4897 23.5607 23.5607 28.1031 28.1032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 995 PWs) bands (ev): 7.3246 7.3246 7.4850 7.4850 8.0855 8.0855 8.1742 8.1742 8.3727 8.3727 9.4990 9.4990 10.1571 10.1571 11.2005 11.2005 12.5698 12.5698 12.9108 12.9108 13.5969 13.5969 15.9449 15.9449 19.2018 19.2018 21.3778 21.3778 29.1427 29.1428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3497 ( 995 PWs) bands (ev): 7.2262 7.2262 7.2941 7.2941 8.0260 8.0260 8.1330 8.1330 8.4360 8.4360 9.4837 9.4837 10.6356 10.6356 12.3141 12.3141 12.8691 12.8691 13.3757 13.3757 13.5729 13.5729 14.6238 14.6238 18.4876 18.4876 19.8078 19.8078 28.8499 28.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 982 PWs) bands (ev): 5.2016 5.2016 7.5104 7.5104 7.5492 7.5492 8.1094 8.1094 8.2395 8.2395 8.4608 8.4608 10.5823 10.5823 11.0334 11.0334 12.7226 12.7226 13.3106 13.3106 13.9188 13.9188 18.8408 18.8408 21.7597 21.7597 22.2410 22.2410 24.7732 24.7732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 984 PWs) bands (ev): 5.4810 5.4810 7.5722 7.5722 7.5919 7.5919 8.1272 8.1272 8.2407 8.2407 8.4689 8.4689 10.5468 10.5468 10.9367 10.9367 12.5410 12.5410 13.2000 13.2000 13.8594 13.8594 17.4459 17.4459 22.3072 22.3072 22.8136 22.8136 26.4540 26.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 987 PWs) bands (ev): 6.2655 6.2655 7.6693 7.6693 7.7293 7.7293 8.1725 8.1725 8.2708 8.2708 8.4731 8.4731 10.4034 10.4034 10.5301 10.5301 12.2488 12.2488 12.9363 12.9363 13.8023 13.8023 15.4259 15.4259 23.5172 23.5172 24.0730 24.0730 29.0317 29.0318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3497 ( 992 PWs) bands (ev): 7.2852 7.2852 7.7312 7.7312 7.8080 7.8080 8.2044 8.2044 8.3817 8.3817 8.5437 8.5437 9.4512 9.4512 10.4185 10.4185 12.0910 12.0910 12.9329 12.9329 13.7443 13.7443 14.1158 14.1158 25.0411 25.0411 25.3969 25.3969 27.1445 27.1445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 981 PWs) bands (ev): 5.9475 5.9475 7.6404 7.6404 7.7353 7.7353 8.0691 8.0691 8.2444 8.2444 8.4295 8.4295 10.7476 10.7476 11.1729 11.1729 12.1549 12.1549 13.0451 13.0451 13.5572 13.5572 19.2884 19.2884 20.4146 20.4146 22.9370 22.9370 24.9312 24.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 983 PWs) bands (ev): 6.1909 6.1909 7.6723 7.6723 7.7827 7.7827 8.0984 8.0984 8.2210 8.2210 8.4265 8.4265 10.7084 10.7084 11.1315 11.1315 12.0533 12.0533 13.0235 13.0235 13.4700 13.4700 18.6559 18.6559 19.8124 19.8124 23.5851 23.5851 26.6958 26.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 991 PWs) bands (ev): 6.8235 6.8235 7.7085 7.7085 7.9194 7.9194 8.1578 8.1578 8.2425 8.2425 8.4128 8.4128 10.4429 10.4429 10.9983 10.9983 11.9949 11.9949 12.9169 12.9169 13.4272 13.4272 16.3339 16.3339 20.9496 20.9496 24.6021 24.6021 26.6834 26.6834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3497 ( 999 PWs) bands (ev): 7.4397 7.4397 7.6844 7.6844 8.0424 8.0424 8.1600 8.1600 8.3038 8.3038 8.7306 8.7306 9.7350 9.7350 10.9364 10.9364 12.0536 12.0536 13.0083 13.0083 13.5888 13.5888 14.5376 14.5376 22.4209 22.4209 24.5603 24.5603 25.7761 25.7761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 984 PWs) bands (ev): 6.9973 6.9973 7.7731 7.7731 7.8900 7.8900 8.0768 8.0768 8.2687 8.2687 8.4433 8.4433 10.7504 10.7504 11.0773 11.0773 11.7606 11.7606 12.8031 12.8031 13.4657 13.4657 17.2444 17.2444 22.2755 22.2755 23.9389 23.9389 25.2178 25.2178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 991 PWs) bands (ev): 7.0991 7.0991 7.7664 7.7664 7.9373 7.9373 8.1431 8.1431 8.2427 8.2427 8.4677 8.4677 10.6416 10.6416 11.1228 11.1228 11.8229 11.8229 12.8859 12.8859 13.4221 13.4221 17.5608 17.5608 20.0842 20.0842 24.9578 24.9578 26.0943 26.0943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 991 PWs) bands (ev): 7.2672 7.2672 7.6795 7.6795 8.0633 8.0633 8.1395 8.1395 8.3153 8.3153 8.7127 8.7127 10.4310 10.4310 11.3347 11.3347 11.9483 11.9483 13.0278 13.0278 13.3974 13.3974 17.1130 17.1130 18.8264 18.8264 23.9038 23.9038 25.7377 25.7377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3497 ( 994 PWs) bands (ev): 7.3914 7.3914 7.5485 7.5485 8.0600 8.0600 8.1473 8.1473 8.3981 8.3981 9.0867 9.0867 10.3629 10.3629 11.5529 11.5529 12.1031 12.1031 13.1761 13.1761 13.6669 13.6669 15.0666 15.0666 20.0607 20.0607 21.8617 21.8617 26.3968 26.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3101 0.3101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.0000 ( 989 PWs) bands (ev): 7.7224 7.7224 7.8535 7.8535 7.9710 7.9710 8.0939 8.0939 8.3068 8.3068 8.8413 8.8413 10.6687 10.6687 10.7602 10.7602 11.2599 11.2599 12.7455 12.7455 13.4615 13.4615 16.3570 16.3570 24.0514 24.0514 24.7242 24.7242 26.0212 26.0212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 996 PWs) bands (ev): 7.5848 7.5848 7.7814 7.7814 7.9926 7.9926 8.1423 8.1423 8.3201 8.3201 9.1137 9.1137 10.3251 10.3251 10.9462 10.9462 11.4863 11.4863 13.0387 13.0387 13.5091 13.5091 16.3737 16.3737 21.6959 21.6959 23.7715 23.7715 26.5835 26.5835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 992 PWs) bands (ev): 7.4190 7.4190 7.5874 7.5874 8.0275 8.0275 8.1339 8.1339 8.3613 8.3613 9.5387 9.5387 10.3198 10.3198 11.2785 11.2785 11.7952 11.7952 13.3171 13.3171 13.9402 13.9402 16.2610 16.2610 19.3548 19.3548 21.4834 21.4834 26.8293 26.8293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3497 ( 989 PWs) bands (ev): 7.3392 7.3392 7.4284 7.4284 7.9958 7.9958 8.1036 8.1036 8.4449 8.4449 9.5036 9.5036 10.8163 10.8163 11.7490 11.7490 12.0959 12.0959 13.5810 13.5810 14.3961 14.3961 15.3652 15.3652 18.5655 18.5655 19.7962 19.7962 27.0687 27.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 982 PWs) bands (ev): 6.5905 6.5905 7.7149 7.7149 7.8770 7.8770 7.9879 7.9879 8.2130 8.2130 8.4290 8.4290 11.1249 11.1249 11.2322 11.2322 12.0618 12.0618 12.7744 12.7744 13.1885 13.1885 19.8458 19.8458 20.5322 20.5322 21.6824 21.6824 25.0066 25.0066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 985 PWs) bands (ev): 6.8190 6.8190 7.7670 7.7670 7.8856 7.8856 8.0208 8.0208 8.1838 8.1838 8.3914 8.3914 11.0458 11.0458 11.2874 11.2874 12.0467 12.0467 12.8130 12.8130 13.0017 13.0017 19.4952 19.4952 20.4226 20.4226 21.2248 21.2248 26.9144 26.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 991 PWs) bands (ev): 7.3640 7.3640 7.8399 7.8399 7.9457 7.9457 8.1195 8.1195 8.1876 8.1876 8.3175 8.3175 10.7336 10.7336 11.3448 11.3448 11.9801 11.9801 12.7227 12.7227 13.0925 13.0925 17.2350 17.2350 21.6288 21.6288 21.8424 21.8424 26.6040 26.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3497 ( 994 PWs) bands (ev): 7.6580 7.6580 7.8598 7.8598 8.0591 8.0591 8.1730 8.1730 8.1840 8.1840 8.7399 8.7399 10.1100 10.1100 11.3621 11.3621 11.7636 11.7636 12.8951 12.8951 13.7028 13.7028 15.2922 15.2922 22.4528 22.4528 23.3759 23.3759 24.8618 24.8618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 987 PWs) bands (ev): 7.2782 7.2782 7.7244 7.7244 7.9209 7.9209 8.0155 8.0155 8.1990 8.1990 8.7311 8.7311 11.1094 11.1094 11.2833 11.2833 11.9369 11.9369 12.9134 12.9134 13.1174 13.1174 17.7686 17.7686 21.5762 21.5762 23.2376 23.2376 25.0765 25.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 990 PWs) bands (ev): 7.4068 7.4068 7.7830 7.7830 7.9457 7.9457 8.0152 8.0152 8.1930 8.1930 8.6968 8.6968 10.9768 10.9768 11.4387 11.4387 11.8625 11.8625 12.9065 12.9065 13.1860 13.1860 18.1958 18.1958 20.5963 20.5963 22.4660 22.4660 26.4930 26.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 986 PWs) bands (ev): 7.5832 7.5832 7.8501 7.8501 7.9628 7.9628 8.1383 8.1383 8.2323 8.2323 8.7438 8.7438 10.6903 10.6903 11.5380 11.5380 11.8823 11.8823 12.9700 12.9700 13.4881 13.4881 18.2198 18.2198 19.2314 19.2314 22.8162 22.8162 24.3930 24.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3497 ( 988 PWs) bands (ev): 7.6290 7.6290 7.8164 7.8164 8.0243 8.0243 8.0916 8.0916 8.4124 8.4124 9.0510 9.0510 10.4024 10.4024 11.3556 11.3556 12.0206 12.0206 13.2495 13.2495 14.1836 14.1836 16.1242 16.1242 20.3464 20.3464 22.3714 22.3714 23.8748 23.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 980 PWs) bands (ev): 7.5562 7.5562 7.7195 7.7195 7.8955 7.8955 7.9814 7.9814 8.2330 8.2330 9.6415 9.6415 10.5868 10.5868 11.2897 11.2897 11.7777 11.7777 13.1218 13.1218 13.3868 13.3868 16.4215 16.4215 23.2004 23.2004 24.8603 24.8603 25.0806 25.0806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 988 PWs) bands (ev): 7.5460 7.5460 7.7915 7.7915 7.8746 7.8746 8.0352 8.0352 8.2476 8.2476 9.6497 9.6497 10.5745 10.5745 11.1407 11.1407 11.7434 11.7434 13.0961 13.0961 13.9610 13.9610 16.5746 16.5746 21.9852 21.9852 23.9745 23.9745 24.2508 24.2508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 992 PWs) bands (ev): 7.5446 7.5446 7.7956 7.7956 7.9060 7.9060 8.1244 8.1244 8.3136 8.3136 9.6423 9.6423 10.4715 10.4715 11.0664 11.0664 11.9516 11.9516 13.2283 13.2283 14.8573 14.8573 16.9725 16.9725 19.7443 19.7443 21.7209 21.7209 24.3585 24.3585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3497 ( 986 PWs) bands (ev): 7.5575 7.5575 7.7552 7.7552 7.9502 7.9502 8.0611 8.0611 8.4644 8.4644 9.5530 9.5530 10.4846 10.4846 11.1493 11.1493 12.1317 12.1317 13.7036 13.7036 15.5825 15.5825 16.8059 16.8059 18.7162 18.7162 19.8622 19.8622 24.6450 24.6450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): 7.3572 7.3572 7.6165 7.6165 7.7787 7.7787 7.8941 7.8941 8.3849 8.3849 9.3862 9.3862 11.1501 11.1501 11.6764 11.6764 12.5490 12.5490 12.8108 12.8108 13.2498 13.2498 17.6825 17.6825 20.2328 20.2328 24.1771 24.1771 24.7752 24.7752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 988 PWs) bands (ev): 7.4701 7.4701 7.6748 7.6748 7.8254 7.8254 7.9277 7.9277 8.3810 8.3810 9.2917 9.2917 10.8792 10.8792 11.8882 11.8882 12.1371 12.1371 13.0630 13.0630 13.4943 13.4943 18.2848 18.2848 20.1017 20.1017 22.3653 22.3653 24.8037 24.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 989 PWs) bands (ev): 7.6244 7.6244 7.8039 7.8039 7.9133 7.9133 8.1466 8.1466 8.3647 8.3647 9.1341 9.1341 10.4853 10.4853 11.3076 11.3076 12.6130 12.6130 13.2785 13.2785 14.0686 14.0686 19.1143 19.1143 19.7774 19.7774 20.7143 20.7143 24.2556 24.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3497 ( 993 PWs) bands (ev): 7.7186 7.7186 7.8337 7.8337 7.9796 7.9796 8.3158 8.3158 8.4420 8.4420 9.1869 9.1869 10.1142 10.1142 10.8735 10.8735 13.0356 13.0356 13.4491 13.4491 15.0286 15.0286 17.2277 17.2277 20.1476 20.1476 21.7257 21.7257 23.7361 23.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8799 0.8799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444-0.0000 ( 994 PWs) bands (ev): 7.3566 7.3566 7.5373 7.5373 7.6936 7.6936 7.7527 7.7527 8.5126 8.5126 9.9373 9.9373 11.2844 11.2844 11.9521 11.9521 12.4537 12.4537 13.1226 13.1226 13.9146 13.9146 16.3804 16.3804 21.1522 21.1522 23.0191 23.0191 24.8324 24.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 988 PWs) bands (ev): 7.4247 7.4247 7.6113 7.6113 7.7340 7.7340 7.8410 7.8410 8.5043 8.5043 9.8866 9.8866 10.9004 10.9004 11.6426 11.6426 12.3875 12.3875 13.3516 13.3516 14.6094 14.6094 16.7596 16.7596 20.9403 20.9403 22.7236 22.7236 23.7144 23.7144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 993 PWs) bands (ev): 7.5568 7.5568 7.7529 7.7529 7.8341 7.8341 8.1246 8.1246 8.4696 8.4696 9.7348 9.7348 10.3018 10.3018 10.9445 10.9445 12.8554 12.8554 13.6833 13.6833 15.6491 15.6491 17.7465 17.7465 19.8594 19.8594 21.7528 21.7528 22.9092 22.9092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3497 ( 994 PWs) bands (ev): 7.6948 7.6948 7.8101 7.8101 7.9437 7.9437 8.3609 8.3609 8.4806 8.4806 9.5842 9.5842 9.8965 9.8965 10.5481 10.5481 13.3083 13.3083 13.9837 13.9837 16.6984 16.6984 18.3537 18.3537 18.7074 18.7074 20.2546 20.2546 22.9757 22.9757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): 7.2460 7.2460 7.3984 7.3984 7.5702 7.5702 7.6110 7.6110 8.6869 8.6869 9.9770 9.9770 11.7778 11.7778 12.5572 12.5572 12.7112 12.7112 13.8397 13.8397 14.4717 14.4717 15.8486 15.8486 20.2993 20.2993 21.2551 21.2551 24.4734 24.4734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 992 PWs) bands (ev): 7.3361 7.3361 7.5070 7.5070 7.6337 7.6337 7.6805 7.6805 8.6862 8.6862 9.9177 9.9177 11.2489 11.2489 11.8455 11.8455 12.6784 12.6784 14.4647 14.4647 15.2171 15.2171 16.4403 16.4403 20.0541 20.0541 20.9307 20.9307 24.3191 24.3191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 995 PWs) bands (ev): 7.5279 7.5279 7.6900 7.6900 7.7810 7.7810 8.0053 8.0053 8.6814 8.6814 9.7260 9.7260 10.3723 10.3723 10.8660 10.8660 13.1213 13.1213 14.8134 14.8134 16.6010 16.6010 18.0511 18.0511 19.0584 19.0584 21.0456 21.0456 22.8576 22.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3497 ( 989 PWs) bands (ev): 7.6880 7.6880 7.8217 7.8217 7.9327 7.9327 8.4527 8.4527 8.6665 8.6665 9.4330 9.4330 9.7985 9.7985 10.2802 10.2802 13.6560 13.6560 14.8947 14.8947 17.8578 17.8578 18.3371 18.3371 19.8334 19.8334 20.4949 20.4949 22.3634 22.3635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 15.0557 ev ! total energy = -213.57462531 Ry Harris-Foulkes estimate = -213.57462532 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.55550197 Ry hartree contribution = 49.69137862 Ry xc contribution = -71.00202500 Ry ewald contribution = -152.70843162 Ry smearing contrib. (-TS) = -0.00004535 Ry convergence has been achieved in 8 iterations Writing output data file ZnPt.save init_run : 0.67s CPU 0.73s WALL ( 1 calls) electrons : 15.36s CPU 15.93s 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 : 12.62s CPU 13.10s WALL ( 9 calls) sum_band : 2.41s CPU 2.47s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.32s CPU 0.33s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1140 calls) cegterg : 12.25s CPU 12.59s WALL ( 540 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.08s WALL ( 540 calls) addusdens : 0.20s CPU 0.20s WALL ( 9 calls) Called by *egterg: h_psi : 6.12s CPU 6.25s WALL ( 2130 calls) s_psi : 0.35s CPU 0.38s WALL ( 2130 calls) g_psi : 0.00s CPU 0.01s WALL ( 1530 calls) cdiaghg : 5.23s CPU 5.43s WALL ( 2010 calls) cegterg:over : 0.39s CPU 0.34s WALL ( 1530 calls) cegterg:upda : 0.18s CPU 0.23s WALL ( 1530 calls) cegterg:last : 0.10s CPU 0.10s WALL ( 540 calls) cdiaghg:chol : 0.26s CPU 0.28s WALL ( 2010 calls) cdiaghg:inve : 0.13s CPU 0.08s WALL ( 2010 calls) cdiaghg:para : 0.38s CPU 0.36s WALL ( 4020 calls) Called by h_psi: h_psi:vloc : 5.27s CPU 5.38s WALL ( 2130 calls) h_psi:vnl : 0.84s CPU 0.86s WALL ( 2130 calls) add_vuspsi : 0.46s CPU 0.52s WALL ( 2130 calls) General routines calbec : 0.48s CPU 0.44s WALL ( 2670 calls) fft : 0.04s CPU 0.04s WALL ( 273 calls) ffts : 0.00s CPU 0.00s WALL ( 72 calls) fftw : 5.78s CPU 5.89s WALL ( 213844 calls) interpolate : 0.00s CPU 0.01s WALL ( 72 calls) Parallel routines fft_scatter : 3.62s CPU 3.72s WALL ( 214189 calls) PWSCF : 18.74s CPU 20.67s WALL This run was terminated on: 21: 8:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=