Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 11 3 1693 215 37 Max 44 12 4 1700 226 42 Sum 1581 405 129 61127 7945 1417 bravais-lattice index = 14 lattice parameter (alat) = 5.5766 a.u. unit-cell volume = 224.1968 (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 = 41.0000 Ry charge density cutoff = 639.0000 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)= 5.576581 celldm(2)= 1.000000 celldm(3)= 1.292782 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 1.292782 ) 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 0.773526 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1105037), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2210073), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3315110), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1105037), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2210073), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.3315110), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1105037), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2210073), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.3315110), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1105037), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2210073), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.3315110), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1105037), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2210073), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.3315110), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1105037), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2210073), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.3315110), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1105037), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2210073), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.3315110), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1105037), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2210073), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.3315110), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1105037), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2210073), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.3315110), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1105037), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2210073), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.3315110), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1105037), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2210073), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.3315110), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1105037), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2210073), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.3315110), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1105037), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2210073), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.3315110), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1105037), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2210073), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.3315110), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1105037), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2210073), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.3315110), 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: 61127 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 7945 G-vectors FFT dimensions: ( 24, 24, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 66, 30) NL pseudopotentials 0.03 Mb ( 33, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1698) G-vector shells 0.01 Mb ( 766) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 66, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 68, 2, 30) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 21.99596, renormalised to 22.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 36.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.98E-04, avg # of iterations = 3.2 total cpu time spent up to now is 7.5 secs total energy = -165.49767306 Ry Harris-Foulkes estimate = -165.60260629 Ry estimated scf accuracy < 0.13876695 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 3.5 total cpu time spent up to now is 9.9 secs total energy = -165.51368944 Ry Harris-Foulkes estimate = -165.65241104 Ry estimated scf accuracy < 0.31110645 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 2.1 total cpu time spent up to now is 11.7 secs total energy = -165.57053971 Ry Harris-Foulkes estimate = -165.57070058 Ry estimated scf accuracy < 0.00054077 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.46E-06, avg # of iterations = 7.8 total cpu time spent up to now is 15.4 secs total energy = -165.57267107 Ry Harris-Foulkes estimate = -165.57291315 Ry estimated scf accuracy < 0.00072387 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 2.2 total cpu time spent up to now is 17.1 secs total energy = -165.57268849 Ry Harris-Foulkes estimate = -165.57272853 Ry estimated scf accuracy < 0.00009439 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-07, avg # of iterations = 3.0 total cpu time spent up to now is 19.1 secs total energy = -165.57271549 Ry Harris-Foulkes estimate = -165.57271639 Ry estimated scf accuracy < 0.00000314 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 3.0 total cpu time spent up to now is 21.3 secs total energy = -165.57271644 Ry Harris-Foulkes estimate = -165.57271666 Ry estimated scf accuracy < 0.00000050 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 2.3 total cpu time spent up to now is 23.1 secs total energy = -165.57271651 Ry Harris-Foulkes estimate = -165.57271653 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 3.6 total cpu time spent up to now is 25.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1011 PWs) bands (ev): 5.7892 5.7892 5.8950 5.8950 6.1263 6.1263 7.0908 7.0908 7.2269 7.2269 7.6357 7.6357 11.2254 11.2254 11.7962 11.7962 13.9194 13.9194 14.1563 14.1563 14.9465 14.9465 17.1338 17.1338 23.1279 23.1279 23.8431 23.8431 24.7233 24.7233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 999 PWs) bands (ev): 5.9192 5.9192 5.9869 5.9869 6.2502 6.2502 7.1175 7.1175 7.2468 7.2468 7.6462 7.6462 11.1702 11.1702 11.6704 11.6704 13.7186 13.7186 14.0470 14.0470 14.8807 14.8807 15.9602 15.9602 24.0947 24.0947 25.0626 25.0626 25.2487 25.2487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 ( 987 PWs) bands (ev): 5.9746 5.9746 6.2150 6.2150 6.8944 6.8944 7.2129 7.2129 7.2929 7.2929 7.6708 7.6708 11.0443 11.0443 11.1617 11.1617 13.1210 13.1210 13.7866 13.7866 14.3876 14.3876 14.7717 14.7717 25.5741 25.5741 26.6718 26.6718 28.2686 28.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3315 ( 986 PWs) bands (ev): 6.0203 6.0203 6.3305 6.3305 7.1928 7.1928 7.3313 7.3313 7.6916 7.6916 8.1204 8.1204 9.9984 9.9984 10.9413 10.9413 12.5363 12.5363 13.5737 13.5737 13.8036 13.8036 14.7072 14.7072 27.5767 27.5767 28.6797 28.6797 29.5235 29.5237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): 5.9416 5.9416 6.0720 6.0720 6.2085 6.2085 7.0763 7.0763 7.2146 7.2146 7.5929 7.5929 11.3167 11.3167 11.8345 11.8345 13.5248 13.5248 14.0150 14.0150 14.7148 14.7148 17.9717 17.9717 22.0956 22.0956 23.8029 23.8029 24.8805 24.8805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 997 PWs) bands (ev): 5.9763 5.9763 6.1688 6.1688 6.3811 6.3811 7.1205 7.1205 7.2331 7.2331 7.6039 7.6039 11.2715 11.2715 11.7131 11.7131 13.3121 13.3121 13.9309 13.9309 14.6680 14.6680 16.7414 16.7414 22.7774 22.7774 25.0266 25.0266 25.6262 25.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 ( 991 PWs) bands (ev): 6.0299 6.0299 6.3028 6.3028 6.8570 6.8570 7.2284 7.2284 7.4320 7.4320 7.6637 7.6637 11.1012 11.1012 11.2679 11.2679 12.8758 12.8758 13.7342 13.7342 14.5375 14.5375 15.0445 15.0445 24.1068 24.1068 26.5466 26.5466 28.4228 28.4230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3315 ( 994 PWs) bands (ev): 6.0700 6.0700 6.3994 6.3994 7.0502 7.0502 7.2654 7.2654 7.5910 7.5910 8.5197 8.5197 10.0363 10.0363 11.1194 11.1194 12.6066 12.6066 13.6073 13.6073 13.9494 13.9494 14.6158 14.6158 25.7420 25.7420 27.4750 27.4750 28.5054 28.5054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 995 PWs) bands (ev): 6.0720 6.0720 6.3902 6.3902 6.8436 6.8436 7.0367 7.0367 7.2287 7.2287 7.5080 7.5080 11.4126 11.4126 11.9510 11.9510 12.8536 12.8536 13.8036 13.8036 14.3561 14.3561 19.4950 19.4950 19.9581 19.9581 23.7043 23.7043 26.1452 26.1452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 1000 PWs) bands (ev): 6.0837 6.0837 6.3849 6.3849 6.8246 6.8246 7.2019 7.2019 7.3390 7.3390 7.5558 7.5558 11.3639 11.3639 11.8704 11.8704 12.7361 12.7361 13.7775 13.7775 14.3543 14.3543 18.1435 18.1435 20.1879 20.1879 25.5289 25.5289 26.6043 26.6043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 ( 995 PWs) bands (ev): 6.1089 6.1089 6.3841 6.3841 6.9069 6.9069 7.1958 7.1958 7.4595 7.4595 8.1834 8.1834 11.0866 11.0866 11.6831 11.6831 12.6308 12.6308 13.7320 13.7320 14.3322 14.3322 15.9598 15.9598 21.3132 21.3132 26.4377 26.4377 27.4600 27.4600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3315 ( 997 PWs) bands (ev): 6.1286 6.1286 6.3903 6.3903 6.9944 6.9944 7.1985 7.1985 7.4509 7.4509 9.2030 9.2030 10.3530 10.3530 11.5911 11.5911 12.7959 12.7959 13.7234 13.7234 14.1834 14.1834 14.5171 14.5171 22.8247 22.8247 24.5883 24.5883 29.1382 29.1382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 990 PWs) bands (ev): 6.1908 6.1908 6.5035 6.5035 7.0473 7.0473 7.1886 7.1886 7.4845 7.4845 8.0843 8.0843 11.3795 11.3795 11.7070 11.7070 12.7545 12.7545 13.4667 13.4667 14.1443 14.1443 17.6185 17.6185 21.7797 21.7797 23.8013 23.8013 27.8247 27.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 1003 PWs) bands (ev): 6.1852 6.1852 6.4153 6.4153 7.0398 7.0398 7.1634 7.1634 7.4617 7.4617 8.4582 8.4582 11.2817 11.2817 11.7260 11.7260 12.8128 12.8128 13.5320 13.5320 14.1653 14.1653 17.8476 17.8476 19.7180 19.7180 25.6810 25.6810 26.5174 26.5174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 ( 995 PWs) bands (ev): 6.1648 6.1648 6.2559 6.2559 7.0937 7.0937 7.1161 7.1161 7.4378 7.4378 9.2285 9.2285 11.0874 11.0874 11.9194 11.9194 12.9030 12.9030 13.6711 13.6711 14.1983 14.1983 16.7811 16.7811 19.0713 19.0713 23.7968 23.7968 28.7810 28.7811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3315 ( 995 PWs) bands (ev): 6.1293 6.1293 6.1731 6.1731 7.0781 7.0781 7.1373 7.1373 7.4508 7.4508 9.8251 9.8251 11.0314 11.0314 12.3379 12.3379 13.1020 13.1020 13.7955 13.7955 14.1691 14.1691 14.8018 14.8018 20.2773 20.2773 21.9276 21.9276 29.7998 29.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1006 PWs) bands (ev): 6.2614 6.2614 6.4801 6.4801 7.1350 7.1350 7.1807 7.1807 7.5205 7.5205 9.2948 9.2948 11.2680 11.2680 11.5567 11.5567 12.3725 12.3725 13.1864 13.1864 14.0445 14.0445 16.6345 16.6345 23.7170 23.7170 24.4407 24.4407 26.1193 26.1193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 1003 PWs) bands (ev): 6.2452 6.2452 6.3641 6.3641 7.1016 7.1016 7.1751 7.1751 7.4920 7.4920 9.6884 9.6884 11.0669 11.0669 11.5918 11.5918 12.7762 12.7762 13.2951 13.2951 14.0895 14.0895 16.6025 16.6025 21.3519 21.3519 23.5672 23.5672 27.5622 27.5622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 ( 999 PWs) bands (ev): 6.1327 6.1327 6.2055 6.2055 7.0356 7.0356 7.1724 7.1724 7.4788 7.4788 10.3436 10.3436 11.0208 11.0208 11.9067 11.9067 13.3146 13.3146 13.6403 13.6403 14.1809 14.1809 16.2633 16.2633 19.2061 19.2061 21.5044 21.5044 30.0839 30.0839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3315 ( 998 PWs) bands (ev): 5.9786 5.9786 6.1664 6.1664 6.9829 6.9829 7.1473 7.1473 7.5237 7.5237 10.3530 10.3530 11.4357 11.4357 12.9361 12.9361 13.5566 13.5566 14.0218 14.0218 14.2077 14.2077 14.9892 14.9892 18.6213 18.6213 20.0430 20.0430 29.8295 29.8295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 992 PWs) bands (ev): 6.0551 6.0551 6.2125 6.2125 6.3384 6.3384 7.0635 7.0635 7.1914 7.1914 7.5585 7.5585 11.4385 11.4385 11.8583 11.8583 13.2769 13.2769 13.9146 13.9146 14.5038 14.5038 18.6093 18.6093 22.0779 22.0779 23.1204 23.1204 24.5311 24.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 994 PWs) bands (ev): 6.0734 6.0734 6.2536 6.2536 6.5416 6.5416 7.0988 7.0988 7.2272 7.2272 7.5789 7.5789 11.4041 11.4041 11.7384 11.7384 13.1195 13.1195 13.8286 13.8286 14.4474 14.4474 17.3037 17.3037 22.8351 22.8351 23.6909 23.6909 25.8006 25.8006 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 = 0.1111 0.1111 0.2210 ( 993 PWs) bands (ev): 6.1135 6.1135 6.3563 6.3563 6.8806 6.8806 7.1712 7.1712 7.4299 7.4299 7.7926 7.7926 11.1882 11.1882 11.3733 11.3733 12.8220 12.8220 13.6111 13.6111 14.3581 14.3581 15.5102 15.5102 24.0725 24.0725 24.9467 24.9467 28.5649 28.5649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.3315 ( 997 PWs) bands (ev): 6.1456 6.1456 6.4382 6.4382 7.0005 7.0005 7.2098 7.2098 7.5001 7.5001 8.7798 8.7798 10.1223 10.1223 11.2956 11.2956 12.6378 12.6378 13.5286 13.5286 14.1501 14.1501 14.5961 14.5961 25.5926 25.5926 26.3913 26.3913 27.3071 27.3071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 991 PWs) bands (ev): 6.1904 6.1904 6.4028 6.4028 6.8894 6.8894 7.0195 7.0195 7.2365 7.2365 7.5796 7.5796 11.5880 11.5880 11.9699 11.9699 12.8377 12.8377 13.7053 13.7053 14.1679 14.1679 19.8615 19.8615 20.3593 20.3593 23.1778 23.1778 24.9868 24.9868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 996 PWs) bands (ev): 6.2022 6.2022 6.4087 6.4087 6.8751 6.8751 7.1109 7.1109 7.2808 7.2808 7.7319 7.7319 11.5381 11.5381 11.9123 11.9123 12.7656 12.7656 13.6816 13.6816 14.1152 14.1152 18.4916 18.4916 20.5527 20.5527 24.2501 24.2501 26.1585 26.1585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 ( 997 PWs) bands (ev): 6.2245 6.2245 6.4165 6.4165 6.9275 6.9275 7.1477 7.1477 7.3476 7.3476 8.3459 8.3459 11.2452 11.2452 11.7997 11.7997 12.6845 12.6845 13.5921 13.5921 14.0817 14.0817 16.3760 16.3760 21.5992 21.5992 25.3517 25.3517 26.6952 26.6953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3315 ( 992 PWs) bands (ev): 6.2388 6.2388 6.4191 6.4191 6.9811 6.9811 7.1775 7.1775 7.3588 7.3588 9.2933 9.2933 10.5305 10.5305 11.7529 11.7529 12.7124 12.7124 13.5576 13.5576 14.1784 14.1784 14.8924 14.8924 23.0172 23.0172 24.7543 24.7543 26.6396 26.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): 6.2904 6.2904 6.4811 6.4811 7.0105 7.0105 7.0683 7.0683 7.3380 7.3380 8.4629 8.4629 11.5732 11.5732 11.8305 11.8305 12.6852 12.6852 13.5365 13.5365 14.0260 14.0260 17.8689 17.8689 22.0513 22.0513 23.6023 23.6023 26.0318 26.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 999 PWs) bands (ev): 6.2855 6.2855 6.4205 6.4205 7.0014 7.0014 7.0979 7.0979 7.3359 7.3359 8.7219 8.7219 11.4674 11.4674 11.8844 11.8844 12.7168 12.7168 13.5857 13.5857 14.0312 14.0312 18.1575 18.1575 19.9025 19.9025 25.5113 25.5113 25.9812 25.9812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 ( 995 PWs) bands (ev): 6.2511 6.2511 6.3220 6.3220 7.0239 7.0239 7.1057 7.1057 7.3664 7.3664 9.3344 9.3344 11.2756 11.2756 12.0591 12.0591 12.7704 12.7704 13.6952 13.6952 14.0593 14.0593 17.2407 17.2407 19.2271 19.2271 23.9401 23.9401 26.5701 26.5701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3315 ( 991 PWs) bands (ev): 6.1898 6.1898 6.2885 6.2885 7.0172 7.0172 7.1151 7.1151 7.4250 7.4250 9.8613 9.8613 11.2032 11.2032 12.3044 12.3044 12.8324 12.8324 13.7643 13.7643 14.2385 14.2385 15.4028 15.4028 20.4565 20.4565 22.0745 22.0745 27.3738 27.3738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9576 0.9576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.0000 ( 1007 PWs) bands (ev): 6.3467 6.3467 6.4398 6.4398 6.9880 6.9880 7.1699 7.1699 7.3658 7.3658 9.6955 9.6955 11.4943 11.4943 11.6628 11.6628 12.2094 12.2094 13.5376 13.5376 13.9980 13.9980 16.6813 16.6813 23.8668 23.8668 24.5294 24.5294 25.8304 25.8304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 1002 PWs) bands (ev): 6.3040 6.3040 6.3825 6.3825 6.9842 6.9842 7.1555 7.1555 7.3852 7.3852 9.9800 9.9800 11.2466 11.2466 11.7604 11.7604 12.3862 12.3862 13.7349 13.7349 14.1276 14.1276 16.6976 16.6976 21.4828 21.4828 23.6729 23.6729 27.1330 27.1330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 ( 996 PWs) bands (ev): 6.1546 6.1546 6.3260 6.3260 6.9643 6.9643 7.1308 7.1308 7.4458 7.4458 10.4289 10.4289 11.2036 11.2036 12.0203 12.0203 12.6296 12.6296 13.9497 13.9497 14.5829 14.5829 16.5835 16.5835 19.3046 19.3046 21.5819 21.5819 27.9181 27.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3315 ( 997 PWs) bands (ev): 6.0413 6.0413 6.2889 6.2889 6.9355 6.9355 7.1072 7.1072 7.5216 7.5216 10.3972 10.3972 11.6209 11.6209 12.5559 12.5559 12.8329 12.8329 14.0892 14.0892 14.9655 14.9655 15.7567 15.7567 18.6958 18.6958 20.0555 20.0555 28.3575 28.3576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 976 PWs) bands (ev): 6.3488 6.3488 6.4489 6.4489 6.9141 6.9141 6.9809 6.9809 7.1739 7.1739 8.1621 8.1621 11.9211 11.9211 12.0440 12.0440 12.8276 12.8276 13.5078 13.5078 13.8805 13.8805 20.6139 20.6139 21.0193 21.0193 21.5266 21.5266 24.6259 24.6259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 992 PWs) bands (ev): 6.3623 6.3623 6.4632 6.4632 6.9283 6.9283 7.0212 7.0212 7.1688 7.1688 8.3225 8.3225 11.8353 11.8353 12.0893 12.0893 12.8090 12.8090 13.5416 13.5416 13.7405 13.7405 19.2777 19.2777 21.2468 21.2468 21.8479 21.8479 26.3750 26.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 ( 997 PWs) bands (ev): 6.3821 6.3821 6.4694 6.4694 6.9504 6.9504 7.0944 7.0944 7.2057 7.2057 8.8227 8.8227 11.5366 11.5366 12.1564 12.1564 12.7149 12.7149 13.4350 13.4350 13.8205 13.8205 17.1870 17.1870 22.2545 22.2545 22.6104 22.6104 26.6261 26.6261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3315 ( 999 PWs) bands (ev): 6.3782 6.3782 6.4666 6.4666 6.9693 6.9693 7.1292 7.1292 7.2695 7.2695 9.5403 9.5403 10.9820 10.9820 12.1793 12.1793 12.5470 12.5470 13.4622 13.4622 14.2517 14.2517 15.6002 15.6002 23.2460 23.2460 24.0289 24.0289 24.8599 24.8599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 991 PWs) bands (ev): 6.3233 6.3233 6.4315 6.4315 6.8760 6.8760 7.0872 7.0872 7.1443 7.1443 9.2761 9.2761 11.9893 11.9893 12.0427 12.0427 12.7987 12.7987 13.6687 13.6687 13.8050 13.8050 18.4490 18.4490 22.0347 22.0347 22.9437 22.9437 24.9406 24.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 994 PWs) bands (ev): 6.3110 6.3110 6.4563 6.4563 6.8946 6.8946 7.0957 7.0957 7.1776 7.1776 9.3666 9.3666 11.8069 11.8069 12.2437 12.2437 12.7330 12.7330 13.6334 13.6334 13.8924 13.8924 18.8294 18.8294 20.3814 20.3814 23.1092 23.1092 26.4210 26.4210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 ( 996 PWs) bands (ev): 6.2998 6.2998 6.4680 6.4680 6.9267 6.9267 7.0999 7.0999 7.2987 7.2987 9.6479 9.6479 11.5517 11.5517 12.4006 12.4006 12.6495 12.6495 13.6658 13.6658 14.1617 14.1617 18.1458 18.1458 19.7700 19.7700 23.6469 23.6469 24.3345 24.3345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3315 ( 988 PWs) bands (ev): 6.2950 6.2950 6.4528 6.4528 6.9558 6.9558 7.0873 7.0873 7.4239 7.4239 9.9898 9.9898 11.3227 11.3227 12.2510 12.2510 12.7671 12.7671 13.7651 13.7651 14.7292 14.7292 16.3992 16.3992 20.9480 20.9480 22.5583 22.5583 24.5703 24.5703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 995 PWs) bands (ev): 6.2645 6.2645 6.3700 6.3700 6.8262 6.8262 7.0867 7.0867 7.2850 7.2850 10.5784 10.5784 11.6201 11.6201 12.0368 12.0368 12.5968 12.5968 13.7863 13.7863 14.2141 14.2141 16.8022 16.8022 23.4408 23.4408 24.6554 24.6554 25.3683 25.3683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 995 PWs) bands (ev): 6.2196 6.2196 6.4159 6.4159 6.8383 6.8383 7.1040 7.1040 7.3224 7.3224 10.6118 10.6118 11.5466 11.5466 11.9902 11.9902 12.5501 12.5501 13.7965 13.7965 14.6797 14.6797 16.9551 16.9551 21.7742 21.7742 23.8608 23.8608 24.8882 24.8882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 ( 996 PWs) bands (ev): 6.1814 6.1814 6.4415 6.4415 6.8610 6.8610 7.1343 7.1343 7.4291 7.4291 10.6228 10.6228 11.3932 11.3932 11.9862 11.9862 12.6944 12.6944 13.9247 13.9247 15.4273 15.4273 17.3719 17.3719 19.6409 19.6409 21.8249 21.8249 25.2131 25.2131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.3315 ( 991 PWs) bands (ev): 6.1785 6.1785 6.4217 6.4217 6.8850 6.8850 7.1308 7.1308 7.5470 7.5470 10.5153 10.5153 11.4200 11.4200 12.0444 12.0444 12.8893 12.8893 14.1220 14.1220 16.1055 16.1055 17.1694 17.1694 18.9462 18.9462 20.1951 20.1951 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 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 ( 992 PWs) bands (ev): 6.1318 6.1318 6.3286 6.3286 6.7393 6.7393 6.9828 6.9828 7.4283 7.4283 10.2610 10.2610 12.0974 12.0974 12.3824 12.3824 13.3831 13.3831 13.5711 13.5711 13.9953 13.9953 18.4103 18.4103 20.7761 20.7761 23.9107 23.9107 24.9468 24.9468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 988 PWs) bands (ev): 6.1564 6.1564 6.3651 6.3651 6.7532 6.7532 7.0639 7.0639 7.4283 7.4283 10.2117 10.2117 11.7728 11.7728 12.6738 12.6738 13.0196 13.0196 13.8079 13.8079 14.1738 14.1738 18.9412 18.9412 20.4932 20.4932 22.2674 22.2674 25.4926 25.4926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 ( 987 PWs) bands (ev): 6.2227 6.2227 6.4205 6.4205 6.7842 6.7842 7.2685 7.2685 7.4260 7.4260 10.1773 10.1773 11.4090 11.4090 12.2399 12.2399 13.3062 13.3062 13.9372 13.9372 14.7360 14.7360 19.0615 19.0615 20.2824 20.2824 21.5397 21.5397 24.3603 24.3603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3315 ( 989 PWs) bands (ev): 6.3065 6.3065 6.4156 6.4156 6.8167 6.8167 7.3986 7.3986 7.4734 7.4734 10.2693 10.2693 11.1063 11.1063 11.8558 11.8558 13.5856 13.5856 13.9764 13.9764 15.5799 15.5799 17.4686 17.4686 21.4339 21.4339 22.0381 22.0381 23.4249 23.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444-0.0000 ( 993 PWs) bands (ev): 5.9883 5.9883 6.2455 6.2455 6.6213 6.6213 6.9537 6.9537 7.6551 7.6551 10.9703 10.9703 12.2245 12.2245 12.7227 12.7227 13.2442 13.2442 13.9041 13.9041 14.7044 14.7044 16.8697 16.8697 21.6706 21.6706 23.8735 23.8735 24.9955 24.9956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 988 PWs) bands (ev): 6.0212 6.0212 6.2876 6.2876 6.6468 6.6468 7.0515 7.0515 7.6537 7.6537 10.9138 10.9138 11.7948 11.7948 12.5247 12.5247 13.2213 13.2213 14.0806 14.0806 15.2716 15.2716 17.2500 17.2500 21.4834 21.4834 23.2520 23.2520 23.6329 23.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 ( 990 PWs) bands (ev): 6.1125 6.1125 6.3620 6.3620 6.7089 6.7089 7.2864 7.2864 7.6507 7.6507 10.7691 10.7691 11.2549 11.2549 11.9021 11.9021 13.5144 13.5144 14.3415 14.3415 16.2051 16.2051 18.2446 18.2446 20.2796 20.2796 22.0076 22.0076 23.0082 23.0082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3315 ( 994 PWs) bands (ev): 6.2201 6.2201 6.3823 6.3823 6.7653 6.7653 7.4776 7.4776 7.6649 7.6649 10.6387 10.6387 10.9283 10.9283 11.5528 11.5528 13.7403 13.7403 14.4872 14.4872 17.2021 17.2021 18.6939 18.6939 19.4481 19.4481 20.7037 20.7037 23.3269 23.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 986 PWs) bands (ev): 5.8080 5.8080 6.1507 6.1507 6.4774 6.4774 6.8896 6.8896 7.9461 7.9461 11.0071 11.0071 12.6272 12.6272 13.3745 13.3745 13.6315 13.6315 14.6775 14.6775 15.1637 15.1637 16.4023 16.4023 20.6758 20.6758 22.1712 22.1712 25.1524 25.1524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 ( 982 PWs) bands (ev): 5.8679 5.8679 6.1982 6.1982 6.5192 6.5192 7.0048 7.0048 7.9472 7.9472 10.9330 10.9330 12.1236 12.1236 12.7225 12.7225 13.5987 13.5987 15.0746 15.0746 15.8757 15.8757 17.0298 17.0298 20.6703 20.6703 21.7773 21.7773 24.1482 24.1482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 ( 991 PWs) bands (ev): 6.0079 6.0079 6.3068 6.3068 6.6205 6.6205 7.2943 7.2943 7.9494 7.9494 10.7316 10.7316 11.3464 11.3464 11.8395 11.8395 13.7423 13.7423 15.2794 15.2794 17.2172 17.2172 18.5677 18.5677 20.3262 20.3262 21.4843 21.4843 22.3797 22.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3315 ( 984 PWs) bands (ev): 6.1289 6.1289 6.3948 6.3948 6.7103 6.7103 7.5708 7.5708 7.9501 7.9501 10.5212 10.5212 10.8684 10.8684 11.3276 11.3276 13.9053 13.9053 15.3308 15.3308 18.5103 18.5103 19.6206 19.6206 20.3139 20.3139 20.9724 20.9724 21.9852 21.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.4452 ev ! total energy = -165.57271653 Ry Harris-Foulkes estimate = -165.57271653 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.84352851 Ry hartree contribution = 22.89569837 Ry xc contribution = -46.73214900 Ry ewald contribution = -145.57975391 Ry smearing contrib. (-TS) = -0.00004049 Ry convergence has been achieved in 9 iterations Writing output data file CdPt.save init_run : 0.77s CPU 1.06s WALL ( 1 calls) electrons : 19.34s CPU 24.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.48s CPU 0.60s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 15.75s CPU 18.51s WALL ( 10 calls) sum_band : 3.01s CPU 3.08s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.56s CPU 0.57s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 1260 calls) cegterg : 15.26s CPU 15.72s WALL ( 600 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.20s WALL ( 600 calls) addusdens : 0.50s CPU 0.50s WALL ( 10 calls) Called by *egterg: h_psi : 7.14s CPU 7.46s WALL ( 2752 calls) s_psi : 0.38s CPU 0.45s WALL ( 2752 calls) g_psi : 0.01s CPU 0.01s WALL ( 2092 calls) cdiaghg : 7.08s CPU 7.06s WALL ( 2632 calls) cegterg:over : 0.37s CPU 0.42s WALL ( 2092 calls) cegterg:upda : 0.25s CPU 0.29s WALL ( 2092 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 660 calls) cdiaghg:chol : 0.34s CPU 0.37s WALL ( 2632 calls) cdiaghg:inve : 0.14s CPU 0.10s WALL ( 2632 calls) cdiaghg:para : 0.50s CPU 0.48s WALL ( 5264 calls) Called by h_psi: h_psi:vloc : 6.10s CPU 6.43s WALL ( 2752 calls) h_psi:vnl : 1.04s CPU 1.01s WALL ( 2752 calls) add_vuspsi : 0.63s CPU 0.61s WALL ( 2752 calls) General routines calbec : 0.50s CPU 0.51s WALL ( 3352 calls) fft : 0.10s CPU 0.11s WALL ( 304 calls) ffts : 0.00s CPU 0.00s WALL ( 80 calls) fftw : 6.41s CPU 6.80s WALL ( 249740 calls) interpolate : 0.01s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 4.12s CPU 4.32s WALL ( 250124 calls) PWSCF : 22.92s CPU 31.80s WALL This run was terminated on: 16:53:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=