Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:44:42 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 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 28 12 3 982 272 45 Max 29 13 4 987 288 52 Sum 1015 433 139 35375 10091 1753 bravais-lattice index = 14 lattice parameter (alat) = 5.8204 a.u. unit-cell volume = 232.2965 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 47.0000 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)= 5.820356 celldm(2)= 1.000000 celldm(3)= 1.360390 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.360390 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.735084 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 O 6.00 15.99940 O( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 62 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020576 k( 2) = ( 0.0000000 0.0000000 0.1225139), wk = 0.0041152 k( 3) = ( 0.0000000 0.0000000 0.2450278), wk = 0.0041152 k( 4) = ( 0.0000000 0.0000000 -0.3675418), wk = 0.0020576 k( 5) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0123457 k( 6) = ( 0.0000000 0.1283001 0.1225139), wk = 0.0123457 k( 7) = ( 0.0000000 0.1283001 0.2450278), wk = 0.0123457 k( 8) = ( 0.0000000 0.1283001 -0.3675418), wk = 0.0123457 k( 9) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0123457 k( 10) = ( 0.0000000 0.2566001 0.1225139), wk = 0.0123457 k( 11) = ( 0.0000000 0.2566001 0.2450278), wk = 0.0123457 k( 12) = ( 0.0000000 0.2566001 -0.3675418), wk = 0.0123457 k( 13) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0123457 k( 14) = ( 0.0000000 0.3849002 0.1225139), wk = 0.0123457 k( 15) = ( 0.0000000 0.3849002 0.2450278), wk = 0.0123457 k( 16) = ( 0.0000000 0.3849002 -0.3675418), wk = 0.0123457 k( 17) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0123457 k( 18) = ( 0.0000000 0.5132002 0.1225139), wk = 0.0123457 k( 19) = ( 0.0000000 0.5132002 0.2450278), wk = 0.0123457 k( 20) = ( 0.0000000 0.5132002 -0.3675418), wk = 0.0123457 k( 21) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0123457 k( 22) = ( 0.1111111 0.1924501 0.1225139), wk = 0.0246914 k( 23) = ( 0.1111111 0.1924501 0.2450278), wk = 0.0246914 k( 24) = ( 0.1111111 0.1924501 -0.3675418), wk = 0.0123457 k( 25) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0246914 k( 26) = ( 0.1111111 0.3207501 0.1225139), wk = 0.0246914 k( 27) = ( 0.1111111 0.3207501 0.2450278), wk = 0.0246914 k( 28) = ( 0.1111111 0.3207501 -0.3675418), wk = 0.0246914 k( 29) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0246914 k( 30) = ( 0.1111111 0.4490502 0.1225139), wk = 0.0246914 k( 31) = ( 0.1111111 0.4490502 0.2450278), wk = 0.0246914 k( 32) = ( 0.1111111 0.4490502 -0.3675418), wk = 0.0246914 k( 33) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0123457 k( 34) = ( 0.1111111 0.5773503 0.1225139), wk = 0.0246914 k( 35) = ( 0.1111111 0.5773503 0.2450278), wk = 0.0246914 k( 36) = ( 0.1111111 0.5773503 -0.3675418), wk = 0.0123457 k( 37) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0123457 k( 38) = ( 0.2222222 0.3849002 0.1225139), wk = 0.0246914 k( 39) = ( 0.2222222 0.3849002 0.2450278), wk = 0.0246914 k( 40) = ( 0.2222222 0.3849002 -0.3675418), wk = 0.0123457 k( 41) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0246914 k( 42) = ( 0.2222222 0.5132002 0.1225139), wk = 0.0246914 k( 43) = ( 0.2222222 0.5132002 0.2450278), wk = 0.0246914 k( 44) = ( 0.2222222 0.5132002 -0.3675418), wk = 0.0246914 k( 45) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0041152 k( 46) = ( 0.3333333 0.5773503 0.1225139), wk = 0.0082305 k( 47) = ( 0.3333333 0.5773503 0.2450278), wk = 0.0082305 k( 48) = ( 0.3333333 0.5773503 -0.3675418), wk = 0.0041152 k( 49) = ( 0.0000000 0.1283001 -0.1225139), wk = 0.0123457 k( 50) = ( 0.0000000 0.1283001 -0.2450278), wk = 0.0123457 k( 51) = ( 0.0000000 0.2566001 -0.1225139), wk = 0.0123457 k( 52) = ( 0.0000000 0.2566001 -0.2450278), wk = 0.0123457 k( 53) = ( 0.0000000 0.3849002 -0.1225139), wk = 0.0123457 k( 54) = ( 0.0000000 0.3849002 -0.2450278), wk = 0.0123457 k( 55) = ( 0.0000000 0.5132002 -0.1225139), wk = 0.0123457 k( 56) = ( 0.0000000 0.5132002 -0.2450278), wk = 0.0123457 k( 57) = ( -0.1111111 0.3207501 -0.1225139), wk = 0.0246914 k( 58) = ( -0.1111111 0.3207501 -0.2450278), wk = 0.0246914 k( 59) = ( -0.1111111 0.4490502 -0.1225139), wk = 0.0246914 k( 60) = ( -0.1111111 0.4490502 -0.2450278), wk = 0.0246914 k( 61) = ( -0.2222222 0.5132002 -0.1225139), wk = 0.0246914 k( 62) = ( -0.2222222 0.5132002 -0.2450278), wk = 0.0246914 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020576 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0041152 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0041152 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0020576 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0123457 k( 6) = ( 0.0000000 0.1111111 0.1666667), wk = 0.0123457 k( 7) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0123457 k( 8) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0123457 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0123457 k( 10) = ( 0.0000000 0.2222222 0.1666667), wk = 0.0123457 k( 11) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0123457 k( 12) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0123457 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0123457 k( 14) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0123457 k( 15) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0123457 k( 16) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0123457 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0123457 k( 18) = ( 0.0000000 0.4444444 0.1666667), wk = 0.0123457 k( 19) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0123457 k( 20) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0123457 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0123457 k( 22) = ( 0.1111111 0.1111111 0.1666667), wk = 0.0246914 k( 23) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0246914 k( 24) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0123457 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0246914 k( 26) = ( 0.1111111 0.2222222 0.1666667), wk = 0.0246914 k( 27) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0246914 k( 28) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0246914 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0246914 k( 30) = ( 0.1111111 0.3333333 0.1666667), wk = 0.0246914 k( 31) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0246914 k( 32) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0246914 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0123457 k( 34) = ( 0.1111111 0.4444444 0.1666667), wk = 0.0246914 k( 35) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0246914 k( 36) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0123457 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0123457 k( 38) = ( 0.2222222 0.2222222 0.1666667), wk = 0.0246914 k( 39) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0246914 k( 40) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0123457 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0246914 k( 42) = ( 0.2222222 0.3333333 0.1666667), wk = 0.0246914 k( 43) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0246914 k( 44) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0246914 k( 45) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0041152 k( 46) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0082305 k( 47) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0082305 k( 48) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0041152 k( 49) = ( 0.0000000 0.1111111 -0.1666667), wk = 0.0123457 k( 50) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0123457 k( 51) = ( 0.0000000 0.2222222 -0.1666667), wk = 0.0123457 k( 52) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0123457 k( 53) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0123457 k( 54) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0123457 k( 55) = ( 0.0000000 0.4444444 -0.1666667), wk = 0.0123457 k( 56) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0123457 k( 57) = ( -0.1111111 0.3333333 -0.1666667), wk = 0.0246914 k( 58) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0246914 k( 59) = ( -0.1111111 0.4444444 -0.1666667), wk = 0.0246914 k( 60) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0246914 k( 61) = ( -0.2222222 0.5555556 -0.1666667), wk = 0.0246914 k( 62) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0246914 Dense grid: 35375 G-vectors FFT dimensions: ( 40, 40, 54) Smooth grid: 10091 G-vectors FFT dimensions: ( 25, 25, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 76, 30) NL pseudopotentials 0.04 Mb ( 38, 62) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 987) G-vector shells 0.00 Mb ( 449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 76, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 62, 2, 30) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 21.99982, renormalised to 22.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 19.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 3.7 secs total energy = -127.92244156 Ry Harris-Foulkes estimate = -129.90653612 Ry estimated scf accuracy < 2.38826882 Ry iteration # 2 ecut= 47.00 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 6.0 secs total energy = -128.01151703 Ry Harris-Foulkes estimate = -133.24466261 Ry estimated scf accuracy < 15.99035751 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 8.0 secs total energy = -129.53720372 Ry Harris-Foulkes estimate = -129.63162788 Ry estimated scf accuracy < 0.42399114 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 2.4 total cpu time spent up to now is 9.5 secs total energy = -129.60564940 Ry Harris-Foulkes estimate = -129.60608400 Ry estimated scf accuracy < 0.00279827 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 4.6 total cpu time spent up to now is 12.5 secs total energy = -129.61557141 Ry Harris-Foulkes estimate = -129.62141203 Ry estimated scf accuracy < 0.02506363 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 3.0 total cpu time spent up to now is 14.2 secs total energy = -129.61783477 Ry Harris-Foulkes estimate = -129.61797085 Ry estimated scf accuracy < 0.00026108 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 3.3 total cpu time spent up to now is 16.6 secs total energy = -129.61796317 Ry Harris-Foulkes estimate = -129.61826189 Ry estimated scf accuracy < 0.00171198 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 1.0 total cpu time spent up to now is 17.7 secs total energy = -129.61798087 Ry Harris-Foulkes estimate = -129.61804089 Ry estimated scf accuracy < 0.00021972 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-07, avg # of iterations = 2.1 total cpu time spent up to now is 19.3 secs total energy = -129.61803263 Ry Harris-Foulkes estimate = -129.61803928 Ry estimated scf accuracy < 0.00002473 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.4 total cpu time spent up to now is 20.6 secs total energy = -129.61803379 Ry Harris-Foulkes estimate = -129.61803460 Ry estimated scf accuracy < 0.00000358 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 3.0 total cpu time spent up to now is 22.6 secs total energy = -129.61803502 Ry Harris-Foulkes estimate = -129.61803508 Ry estimated scf accuracy < 0.00000023 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 2.3 total cpu time spent up to now is 24.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1265 PWs) bands (ev): -9.6013 -9.6013 -6.8548 -6.8548 2.8314 2.8314 4.5026 4.5026 4.9221 4.9221 7.0020 7.0020 7.3003 7.3003 8.0850 8.0850 8.3529 8.3529 8.5209 8.5209 8.5612 8.5612 9.9148 9.9148 9.9891 9.9891 11.4818 11.4818 18.8006 18.8006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1225 ( 1265 PWs) bands (ev): -9.5052 -9.5052 -7.0078 -7.0078 3.0523 3.0523 4.5682 4.5682 4.9981 4.9981 6.9736 6.9736 7.2795 7.2795 7.7722 7.7722 8.0857 8.0857 8.1538 8.1538 8.1785 8.1785 10.3179 10.3179 10.3583 10.3583 12.1076 12.1076 18.6413 18.6413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2450 ( 1265 PWs) bands (ev): -9.2733 -9.2733 -7.3495 -7.3495 3.5834 3.5834 4.7174 4.7174 5.1802 5.1802 6.7626 6.7626 7.0624 7.0624 7.2436 7.2436 7.5290 7.5290 7.5772 7.5772 8.0672 8.0672 10.8650 10.8650 10.8837 10.8837 13.2866 13.2866 18.0755 18.0755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3675 ( 1278 PWs) bands (ev): -9.1234 -9.1234 -7.5525 -7.5525 3.9389 3.9389 4.8045 4.8045 5.3006 5.3006 6.3164 6.3164 7.0290 7.0290 7.2255 7.2255 7.2732 7.2732 7.2817 7.2817 8.0373 8.0373 11.0874 11.0874 11.1013 11.1013 13.9614 13.9614 17.6061 17.6061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.0000 ( 1277 PWs) bands (ev): -9.4812 -9.4812 -6.9136 -6.9136 3.0776 3.0776 4.5901 4.5901 5.0163 5.0163 6.6755 6.6755 7.1104 7.1104 7.5599 7.5599 7.8988 7.8988 8.3077 8.3077 8.4985 8.4985 10.2285 10.2285 10.5610 10.5610 12.1967 12.1967 19.2357 19.2357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283 0.1225 ( 1268 PWs) bands (ev): -9.3915 -9.3915 -7.0492 -7.0492 3.2565 3.2565 4.6241 4.6241 5.1238 5.1238 6.7098 6.7098 6.9206 6.9206 7.2563 7.2563 7.7022 7.7022 8.0334 8.0334 8.6514 8.6514 10.3360 10.3360 10.7950 10.7950 12.6547 12.6547 19.0518 19.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283 0.2450 ( 1266 PWs) bands (ev): -9.1832 -9.1832 -7.3408 -7.3408 3.6463 3.6463 4.6615 4.6615 5.2536 5.2536 6.3397 6.3397 6.6300 6.6300 6.9722 6.9722 7.5521 7.5521 7.9222 7.9222 8.9118 8.9118 10.2551 10.2551 11.1161 11.1161 13.5374 13.5374 18.5107 18.5107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.3675 ( 1266 PWs) bands (ev): -9.0560 -9.0560 -7.5057 -7.5057 3.9890 3.9890 4.4736 4.4736 5.1320 5.1320 6.2688 6.2688 6.6944 6.6944 6.9630 6.9630 7.4298 7.4298 7.9361 7.9361 8.7130 8.7130 10.6545 10.6545 11.0080 11.0080 13.9329 13.9329 18.1563 18.1563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.0000 ( 1277 PWs) bands (ev): -9.1491 -9.1491 -7.0770 -7.0770 3.6727 3.6727 4.7316 4.7316 5.2081 5.2081 5.5760 5.5760 6.7421 6.7421 6.9907 6.9907 7.3862 7.3862 8.2040 8.2040 8.6071 8.6071 10.7484 10.7484 11.1527 11.1527 13.4355 13.4355 20.2773 20.2773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566 0.1225 ( 1269 PWs) bands (ev): -9.0693 -9.0693 -7.1883 -7.1883 3.8498 3.8498 4.6988 4.6988 5.4643 5.4643 5.9510 5.9510 6.2879 6.2879 6.4998 6.4998 7.2783 7.2783 8.0746 8.0746 8.5671 8.5671 11.1569 11.1569 11.2547 11.2547 13.6836 13.6836 20.0735 20.0735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566 0.2450 ( 1265 PWs) bands (ev): -8.9252 -8.9252 -7.3584 -7.3584 3.8316 3.8316 4.4567 4.4567 5.3185 5.3185 5.8181 5.8181 6.3327 6.3327 6.8194 6.8194 7.5195 7.5195 8.2070 8.2070 8.8423 8.8423 10.7555 10.7555 11.1852 11.1852 14.0535 14.0535 19.5599 19.5599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.3675 ( 1266 PWs) bands (ev): -8.8668 -8.8668 -7.4119 -7.4119 3.8771 3.8771 3.9104 3.9104 4.9875 4.9875 5.9320 5.9320 6.6698 6.6698 7.1531 7.1531 7.8505 7.8505 8.4837 8.4837 9.3225 9.3225 10.1958 10.1958 10.7738 10.7738 13.9877 13.9877 19.3310 19.3310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 1269 PWs) bands (ev): -8.6885 -8.6885 -7.3194 -7.3194 3.8168 3.8168 4.2166 4.2166 5.3500 5.3500 5.8852 5.8852 6.4099 6.4099 6.5638 6.5638 7.0991 7.0991 8.2648 8.2648 8.9322 8.9322 11.1946 11.1946 11.2993 11.2993 14.5345 14.5345 19.5716 19.5716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.1225 ( 1267 PWs) bands (ev): -8.6154 -8.6154 -7.4146 -7.4146 4.0631 4.0631 4.6022 4.6022 5.4404 5.4404 5.7177 5.7177 5.8474 5.8474 6.2959 6.2959 7.0831 7.0831 8.2262 8.2262 8.8341 8.8341 11.3586 11.3586 11.6378 11.6378 14.7970 14.7970 19.6726 19.6726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.2450 ( 1262 PWs) bands (ev): -8.5694 -8.5694 -7.4421 -7.4421 3.8244 3.8244 4.2029 4.2029 4.9573 4.9573 5.7780 5.7780 6.3845 6.3845 6.8534 6.8534 7.4237 7.4237 8.3494 8.3494 8.9307 8.9307 11.0691 11.0691 11.4373 11.4373 14.7964 14.7964 19.6489 19.6489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.3675 ( 1270 PWs) bands (ev): -8.6048 -8.6048 -7.3657 -7.3657 3.3675 3.3675 3.8065 3.8065 4.7015 4.7015 6.0708 6.0708 6.8118 6.8118 7.3594 7.3594 7.9611 7.9611 8.7106 8.7106 9.2132 9.2132 10.4575 10.4575 10.8503 10.8503 14.4240 14.4240 19.5004 19.5004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.0000 ( 1273 PWs) bands (ev): -8.2456 -8.2456 -7.6022 -7.6022 3.0933 3.0933 4.4962 4.4962 5.4897 5.4897 5.6788 5.6788 6.2915 6.2915 6.7766 6.7766 7.3943 7.3943 8.3437 8.3437 9.2038 9.2038 11.0411 11.0411 11.4674 11.4674 15.6679 15.6679 17.3038 17.3038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132 0.1225 ( 1269 PWs) bands (ev): -8.2276 -8.2276 -7.6204 -7.6204 3.3421 3.3421 4.2442 4.2442 5.1482 5.1482 6.0186 6.0186 6.5253 6.5253 6.6984 6.6984 7.0937 7.0937 8.3607 8.3607 9.1708 9.1708 11.3266 11.3266 11.4257 11.4257 15.9392 15.9392 17.1146 17.1146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132 0.2450 ( 1263 PWs) bands (ev): -8.3099 -8.3099 -7.5044 -7.5044 3.3008 3.3008 4.0798 4.0798 4.6965 4.6965 5.7665 5.7665 6.5332 6.5332 7.4859 7.4859 7.7229 7.7229 8.4001 8.4001 9.1861 9.1861 10.8292 10.8292 11.4696 11.4696 15.8643 15.8643 17.0973 17.0973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.3675 ( 1262 PWs) bands (ev): -8.3850 -8.3850 -7.3948 -7.3948 3.0188 3.0188 4.0525 4.0525 4.5003 4.5003 5.6828 5.6828 6.7297 6.7297 7.9722 7.9722 8.2308 8.2308 8.6101 8.6101 9.2410 9.2410 10.2745 10.2745 11.2220 11.2220 15.4698 15.4698 17.2914 17.2914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.0000 ( 1273 PWs) bands (ev): -9.2551 -9.2551 -7.0236 -7.0236 3.5064 3.5064 4.7357 4.7357 5.1794 5.1794 6.0177 6.0177 6.3276 6.3276 7.1939 7.1939 7.5488 7.5488 8.3947 8.3947 8.7991 8.7991 10.1613 10.1613 11.2238 11.2238 13.1253 13.1253 19.9926 19.9926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.1225 ( 1271 PWs) bands (ev): -9.1850 -9.1850 -7.1151 -7.1151 3.5300 3.5300 4.7514 4.7514 5.1929 5.1929 5.6027 5.6027 6.6440 6.6440 7.2390 7.2390 7.6553 7.6553 8.3693 8.3693 8.6826 8.6826 10.4901 10.4901 10.9122 10.9122 13.3551 13.3551 19.7908 19.7908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.2450 ( 1269 PWs) bands (ev): -9.0234 -9.0234 -7.3193 -7.3193 3.6658 3.6658 4.5022 4.5022 5.0116 5.0116 5.8299 5.8299 6.5746 6.5746 7.2431 7.2431 7.6417 7.6417 8.4248 8.4248 9.0628 9.0628 10.2850 10.2850 10.8709 10.8709 13.7579 13.7579 19.2963 19.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.3675 ( 1264 PWs) bands (ev): -8.9266 -8.9266 -7.4372 -7.4372 3.9524 3.9524 4.0400 4.0400 5.1120 5.1120 5.9368 5.9368 6.4835 6.4835 7.2326 7.2326 7.5767 7.5767 8.5521 8.5521 9.2934 9.2934 10.0965 10.0965 10.8696 10.8696 13.9650 13.9650 19.0088 19.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3208-0.0000 ( 1275 PWs) bands (ev): -8.8589 -8.8589 -7.2201 -7.2201 4.0355 4.0355 4.5115 4.5115 5.1944 5.1944 5.5182 5.5182 5.7163 5.7163 6.9663 6.9663 7.6024 7.6024 8.4913 8.4913 8.8932 8.8932 10.4755 10.4755 11.4989 11.4989 14.2152 14.2152 20.5549 20.5549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3208 0.1225 ( 1268 PWs) bands (ev): -8.7997 -8.7997 -7.2933 -7.2933 4.0904 4.0904 4.6653 4.6653 5.0022 5.0022 5.6004 5.6004 5.8223 5.8223 6.7480 6.7480 7.5964 7.5964 8.2564 8.2564 8.8005 8.8005 10.9437 10.9437 11.4717 11.4717 14.3314 14.3314 20.5499 20.5499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3208 0.2450 ( 1266 PWs) bands (ev): -8.7134 -8.7134 -7.3764 -7.3764 3.8768 3.8768 4.0802 4.0802 5.1664 5.1664 5.6748 5.6748 6.3383 6.3383 6.8449 6.8449 7.7240 7.7240 8.3741 8.3741 9.0067 9.0067 10.7824 10.7824 11.2463 11.2463 14.3875 14.3875 20.2380 20.2380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3208-0.3675 ( 1262 PWs) bands (ev): -8.6921 -8.6921 -7.3806 -7.3806 3.6326 3.6326 3.7777 3.7777 5.0167 5.0167 5.8047 5.8047 6.6435 6.6435 7.2919 7.2919 7.7862 7.7862 8.6696 8.6696 9.4089 9.4089 10.2541 10.2541 10.9008 10.9008 14.2552 14.2552 19.9827 19.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491-0.0000 ( 1261 PWs) bands (ev): -8.4015 -8.4015 -7.4765 -7.4765 3.4698 3.4698 4.4067 4.4067 5.0951 5.0951 5.3983 5.3983 6.3300 6.3300 6.8438 6.8438 7.7879 7.7879 8.4370 8.4370 9.1210 9.1210 10.8533 10.8533 11.3248 11.3248 15.2545 15.2545 18.4481 18.4481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491 0.1225 ( 1266 PWs) bands (ev): -8.3540 -8.3540 -7.5333 -7.5333 3.7417 3.7417 4.3567 4.3567 5.0826 5.0826 5.5524 5.5524 6.0143 6.0143 6.6087 6.6087 7.8437 7.8437 8.3001 8.3001 9.0374 9.0374 11.0849 11.0849 11.5275 11.5275 15.4410 15.4410 18.4563 18.4563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491 0.2450 ( 1265 PWs) bands (ev): -8.3675 -8.3675 -7.4973 -7.4973 3.5588 3.5588 4.1987 4.1987 4.9328 4.9328 5.6539 5.6539 6.1998 6.1998 6.7172 6.7172 8.1247 8.1247 8.4718 8.4718 9.0702 9.0702 10.7212 10.7212 11.6386 11.6386 15.3713 15.3713 18.5427 18.5427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491-0.3675 ( 1264 PWs) bands (ev): -8.4231 -8.4231 -7.4095 -7.4095 3.3008 3.3008 3.8887 3.8887 4.6878 4.6878 5.9286 5.9286 6.6967 6.6967 7.1591 7.1591 8.0384 8.0384 8.5540 8.5540 9.2479 9.2479 10.6236 10.6236 11.2614 11.2614 15.0533 15.0533 18.6063 18.6063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.0000 ( 1274 PWs) bands (ev): -8.1104 -8.1104 -7.6807 -7.6807 3.0949 3.0949 4.5485 4.5485 4.8734 4.8734 5.4122 5.4122 6.5092 6.5092 7.2903 7.2903 7.5544 7.5544 8.5922 8.5922 9.2410 9.2410 10.8676 10.8676 11.2182 11.2182 16.4069 16.4069 16.7208 16.7208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.1225 ( 1259 PWs) bands (ev): -8.1662 -8.1662 -7.6129 -7.6129 3.2261 3.2261 4.0019 4.0019 5.0181 5.0181 5.7451 5.7451 6.5289 6.5289 6.9527 6.9527 7.8946 7.8946 8.5147 8.5147 9.3137 9.3137 10.7616 10.7616 11.3307 11.3307 16.2783 16.2783 16.8249 16.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.2450 ( 1252 PWs) bands (ev): -8.2495 -8.2495 -7.5056 -7.5056 3.2896 3.2896 3.8550 3.8550 4.7020 4.7020 6.0458 6.0458 6.4978 6.4978 6.9420 6.9420 8.2208 8.2208 8.5435 8.5435 9.2319 9.2319 10.6275 10.6275 11.4814 11.4814 16.2000 16.2000 16.8808 16.8808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.3675 ( 1258 PWs) bands (ev): -8.2834 -8.2834 -7.4593 -7.4593 3.1637 3.1637 4.1201 4.1201 4.5724 4.5724 5.5876 5.5876 6.6602 6.6602 7.4657 7.4657 8.1348 8.1348 8.4461 8.4461 9.1778 9.1778 10.7332 10.7332 11.4332 11.4332 16.2297 16.2297 16.8590 16.8590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 1248 PWs) bands (ev): -8.4648 -8.4648 -7.4200 -7.4200 3.9375 3.9375 4.3257 4.3257 4.5721 4.5721 5.4354 5.4354 5.7925 5.7925 7.3114 7.3114 7.9820 7.9820 8.6948 8.6948 9.2683 9.2683 10.2476 10.2476 11.3495 11.3495 15.1561 15.1561 19.2421 19.2421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.1225 ( 1266 PWs) bands (ev): -8.4555 -8.4555 -7.4228 -7.4228 3.7722 3.7722 4.1421 4.1421 4.9020 4.9020 5.5300 5.5300 5.7517 5.7517 7.2361 7.2361 8.0914 8.0914 8.6612 8.6612 9.1423 9.1423 10.4346 10.4346 11.3525 11.3525 15.0919 15.0919 19.3519 19.3519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.2450 ( 1264 PWs) bands (ev): -8.4367 -8.4367 -7.4284 -7.4284 3.6193 3.6193 3.8922 3.8922 5.0458 5.0458 5.6854 5.6854 6.0869 6.0869 7.1236 7.1236 7.9223 7.9223 8.5861 8.5861 9.2168 9.2168 10.6137 10.6137 11.4096 11.4096 14.9985 14.9985 19.5664 19.5664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.3675 ( 1264 PWs) bands (ev): -8.4272 -8.4272 -7.4312 -7.4312 3.6428 3.6428 3.7025 3.7025 5.0595 5.0595 5.6662 5.6662 6.5673 6.5673 6.9515 6.9515 7.8543 7.8543 8.3909 8.3909 9.2601 9.2601 10.9044 10.9044 11.2814 11.2814 14.9767 14.9767 19.6642 19.6642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.0000 ( 1260 PWs) bands (ev): -8.0918 -8.0918 -7.6488 -7.6488 3.4501 3.4501 4.0897 4.0897 4.3864 4.3864 5.4440 5.4440 6.3721 6.3721 7.6106 7.6106 8.1520 8.1520 8.8620 8.8620 9.3628 9.3628 10.4293 10.4293 10.8326 10.8326 16.0945 16.0945 17.9595 17.9595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132 0.1225 ( 1256 PWs) bands (ev): -8.0885 -8.0885 -7.6540 -7.6540 3.6153 3.6153 3.9393 3.9393 4.6256 4.6256 5.4913 5.4913 6.1531 6.1531 7.3272 7.3272 8.2761 8.2761 8.5973 8.5973 9.2472 9.2472 10.5640 10.5640 11.2331 11.2331 16.2019 16.2019 17.9831 17.9831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132 0.2450 ( 1259 PWs) bands (ev): -8.1240 -8.1240 -7.6143 -7.6143 3.6091 3.6091 4.0733 4.0733 4.9162 4.9162 5.6444 5.6444 5.8094 5.8094 6.9449 6.9449 8.1833 8.1833 8.4515 8.4515 9.0191 9.0191 10.9189 10.9189 11.6667 11.6667 16.2659 16.2659 18.1175 18.1175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.3675 ( 1260 PWs) bands (ev): -8.1569 -8.1569 -7.5754 -7.5754 3.6448 3.6448 4.0045 4.0045 4.8628 4.8628 5.7601 5.7601 6.2386 6.2386 6.5937 6.5937 7.9220 7.9220 8.3326 8.3326 9.0086 9.0086 11.3657 11.3657 11.6048 11.6048 16.1968 16.1968 18.2290 18.2290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.0000 ( 1236 PWs) bands (ev): -7.8561 -7.8561 -7.8237 -7.8237 3.6293 3.6293 3.8668 3.8668 3.8974 3.8974 5.8235 5.8235 6.2032 6.2032 8.0352 8.0352 8.1395 8.1395 9.2001 9.2001 9.5665 9.5665 10.2111 10.2111 10.3594 10.3594 16.3137 16.3137 18.7191 18.7191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.1225 ( 1248 PWs) bands (ev): -7.8576 -7.8576 -7.8269 -7.8269 3.7403 3.7403 3.9313 3.9313 4.0205 4.0205 5.8369 5.8369 6.0744 6.0744 7.6494 7.6494 8.2113 8.2113 8.7436 8.7436 9.1850 9.1850 10.7538 10.7538 10.8569 10.8569 16.4723 16.4723 18.7115 18.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.2450 ( 1245 PWs) bands (ev): -7.8606 -7.8606 -7.8332 -7.8332 3.9110 3.9110 4.0060 4.0060 4.5598 4.5598 5.7842 5.7842 5.8565 5.8565 6.8164 6.8164 8.1939 8.1939 8.2720 8.2720 8.8748 8.8748 11.4086 11.4086 11.4920 11.4920 16.7801 16.7801 18.6952 18.6952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.3675 ( 1242 PWs) bands (ev): -7.8620 -7.8620 -7.8364 -7.8364 3.9986 3.9986 4.0474 4.0474 5.1251 5.1251 5.5669 5.5669 5.8616 5.8616 6.1816 6.1816 7.9837 7.9837 8.3003 8.3003 8.7853 8.7853 11.6767 11.6767 11.7471 11.7471 16.9324 16.9324 18.6854 18.6854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1225 ( 1268 PWs) bands (ev): -9.3964 -9.3964 -7.0379 -7.0379 3.2029 3.2029 4.6442 4.6442 5.0843 5.0843 6.2469 6.2469 7.0413 7.0413 7.3669 7.3669 7.8972 7.8972 8.6181 8.6181 8.7888 8.7888 9.9812 9.9812 10.4436 10.4436 12.7008 12.7008 19.0616 19.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.2450 ( 1266 PWs) bands (ev): -9.1898 -9.1898 -7.3281 -7.3281 3.6057 3.6057 4.6963 4.6963 5.0313 5.0313 6.0977 6.0977 6.8757 6.8757 7.2838 7.2838 7.5418 7.5418 8.2527 8.2527 8.6717 8.6717 10.5055 10.5055 10.7029 10.7029 13.4649 13.4649 18.5416 18.5416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.1225 ( 1269 PWs) bands (ev): -9.1055 -9.1055 -7.1152 -7.1152 3.4481 3.4481 4.6239 4.6239 4.8660 4.8660 5.5142 5.5142 6.9502 6.9502 7.2834 7.2834 7.9308 7.9308 8.6804 8.6804 8.9629 8.9629 10.1781 10.1781 10.5518 10.5518 13.4908 13.4908 20.1038 20.1038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.2450 ( 1265 PWs) bands (ev): -8.9702 -8.9702 -7.2770 -7.2770 3.4939 3.4939 4.1950 4.1950 4.8196 4.8196 5.7928 5.7928 6.9256 6.9256 7.3059 7.3059 8.1197 8.1197 8.8501 8.8501 9.3436 9.3436 10.1079 10.1079 10.1798 10.1798 13.6637 13.6637 19.6471 19.6471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.1225 ( 1267 PWs) bands (ev): -8.7154 -8.7154 -7.2514 -7.2514 3.5009 3.5009 3.6632 3.6632 4.9298 4.9298 6.2168 6.2168 6.8156 6.8156 7.2488 7.2488 7.6345 7.6345 8.5145 8.5145 9.2942 9.2942 10.5945 10.5945 10.7148 10.7148 14.1994 14.1994 19.5668 19.5668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.2450 ( 1262 PWs) bands (ev): -8.6767 -8.6767 -7.2711 -7.2711 3.2371 3.2371 3.5954 3.5954 4.6928 4.6928 6.2617 6.2617 6.9592 6.9592 7.4799 7.4799 8.1337 8.1337 8.9347 8.9347 9.5963 9.5963 10.1184 10.1184 10.2973 10.2973 14.0892 14.0892 19.5504 19.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.1225 ( 1269 PWs) bands (ev): -8.3364 -8.3364 -7.4777 -7.4777 3.0805 3.0805 3.8426 3.8426 4.9888 4.9888 6.4061 6.4061 6.8037 6.8037 7.1422 7.1422 7.3066 7.3066 8.4226 8.4226 9.4276 9.4276 10.8280 10.8280 11.1355 11.1355 15.2758 15.2758 17.4556 17.4556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.2450 ( 1263 PWs) bands (ev): -8.3958 -8.3958 -7.3840 -7.3840 3.0784 3.0784 3.6289 3.6289 4.6147 4.6147 6.3581 6.3581 6.7625 6.7625 7.6278 7.6278 7.9710 7.9710 8.5542 8.5542 9.4507 9.4507 10.5035 10.5035 10.9813 10.9813 15.1523 15.1523 17.4560 17.4560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3208-0.1225 ( 1268 PWs) bands (ev): -8.8405 -8.8405 -7.2209 -7.2209 3.7239 3.7239 4.0988 4.0988 4.9527 4.9527 5.7250 5.7250 6.3838 6.3838 7.2281 7.2281 7.7407 7.7407 8.6939 8.6939 9.1607 9.1607 10.1658 10.1658 11.1155 11.1155 14.0770 14.0770 20.5120 20.5120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3208-0.2450 ( 1266 PWs) bands (ev): -8.7605 -8.7605 -7.2979 -7.2979 3.5349 3.5349 3.8283 3.8283 4.8856 4.8856 5.8495 5.8495 6.7330 6.7330 7.4893 7.4893 7.7999 7.7999 8.6957 8.6957 9.3880 9.3880 10.2786 10.2786 10.6789 10.6789 14.0530 14.0530 20.2199 20.2200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491-0.1225 ( 1266 PWs) bands (ev): -8.4531 -8.4531 -7.3930 -7.3930 3.3183 3.3183 3.8173 3.8173 4.9699 4.9699 6.0024 6.0024 6.4513 6.4513 7.0112 7.0112 8.1146 8.1146 8.6384 8.6384 9.4344 9.4344 10.2490 10.2490 11.1646 11.1646 14.9407 14.9407 18.5426 18.5426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491-0.2450 ( 1265 PWs) bands (ev): -8.4620 -8.4620 -7.3612 -7.3612 3.3059 3.3059 3.5784 3.5784 4.7063 4.7063 6.2859 6.2859 6.6915 6.6915 7.2918 7.2918 7.9258 7.9258 8.7399 8.7399 9.3479 9.3479 10.5299 10.5299 10.9563 10.9563 14.8049 14.8049 18.6198 18.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.1225 ( 1256 PWs) bands (ev): -8.1291 -8.1291 -7.6054 -7.6054 3.4425 3.4425 3.9552 3.9552 4.6573 4.6573 5.4705 5.4705 6.2938 6.2938 7.3480 7.3480 8.3441 8.3441 8.7043 8.7043 9.3336 9.3336 10.3506 10.3506 11.1706 11.1706 16.0539 16.0539 18.0605 18.0605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.2450 ( 1259 PWs) bands (ev): -8.1590 -8.1590 -7.5714 -7.5714 3.6575 3.6575 3.7982 3.7982 4.8000 4.8000 5.8192 5.8192 6.1033 6.1033 6.9835 6.9835 8.0428 8.0428 8.4784 8.4784 9.0548 9.0548 11.0295 11.0295 11.4849 11.4849 16.0885 16.0885 18.1970 18.1970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7677 ev ! total energy = -129.61803506 Ry Harris-Foulkes estimate = -129.61803506 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 1.29104700 Ry hartree contribution = 18.24607824 Ry xc contribution = -37.92317792 Ry ewald contribution = -111.23198238 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file PtO2.save init_run : 0.57s CPU 0.66s WALL ( 1 calls) electrons : 21.30s CPU 22.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.45s CPU 0.49s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.17s CPU 18.87s WALL ( 12 calls) sum_band : 2.80s CPU 2.86s WALL ( 12 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.02s CPU 0.03s WALL ( 13 calls) newd : 0.28s CPU 0.29s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 1550 calls) cegterg : 17.79s CPU 18.26s WALL ( 744 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.85s WALL ( 744 calls) addusdens : 0.17s CPU 0.18s WALL ( 12 calls) Called by *egterg: h_psi : 9.08s CPU 9.39s WALL ( 2898 calls) s_psi : 0.33s CPU 0.38s WALL ( 2898 calls) g_psi : 0.00s CPU 0.02s WALL ( 2092 calls) cdiaghg : 7.40s CPU 7.45s WALL ( 2836 calls) cegterg:over : 0.46s CPU 0.50s WALL ( 2092 calls) cegterg:upda : 0.30s CPU 0.36s WALL ( 2092 calls) cegterg:last : 0.15s CPU 0.18s WALL ( 804 calls) cdiaghg:chol : 0.34s CPU 0.39s WALL ( 2836 calls) cdiaghg:inve : 0.10s CPU 0.12s WALL ( 2836 calls) cdiaghg:para : 0.38s CPU 0.49s WALL ( 5672 calls) Called by h_psi: h_psi:vloc : 8.18s CPU 8.42s WALL ( 2898 calls) h_psi:vnl : 0.89s CPU 0.96s WALL ( 2898 calls) add_vuspsi : 0.48s CPU 0.51s WALL ( 2898 calls) General routines calbec : 0.55s CPU 0.57s WALL ( 3642 calls) fft : 0.08s CPU 0.07s WALL ( 387 calls) ffts : 0.00s CPU 0.01s WALL ( 100 calls) fftw : 8.84s CPU 9.21s WALL ( 295744 calls) interpolate : 0.03s CPU 0.02s WALL ( 100 calls) Parallel routines fft_scatter : 5.09s CPU 5.24s WALL ( 296231 calls) PWSCF : 24.10s CPU 26.78s WALL This run was terminated on: 20:45: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=