Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:34 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 23 14 4 675 308 52 Max 24 15 5 680 326 57 Sum 845 505 149 24391 11449 1935 bravais-lattice index = 14 lattice parameter (alat) = 5.3706 a.u. unit-cell volume = 207.6135 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 5.370601 celldm(2)= 1.000000 celldm(3)= 1.340253 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 1.340253 ) 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 0.746128 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Nb 13.00 92.90640 Nb( 1.00) Rh 17.00 102.90550 Rh( 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 0.1065897), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2131793), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3197690), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1065897), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2131793), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.3197690), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1065897), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2131793), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.3197690), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1065897), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2131793), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.3197690), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1065897), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2131793), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.3197690), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1065897), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2131793), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.3197690), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1065897), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2131793), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.3197690), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1065897), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2131793), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.3197690), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1065897), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2131793), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.3197690), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1065897), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2131793), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.3197690), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1065897), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2131793), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.3197690), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1065897), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2131793), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.3197690), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1065897), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2131793), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.3197690), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1065897), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2131793), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.3197690), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1065897), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2131793), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.3197690), 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: 24391 G-vectors FFT dimensions: ( 36, 36, 45) Smooth grid: 11449 G-vectors FFT dimensions: ( 25, 25, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 96, 38) NL pseudopotentials 0.05 Mb ( 48, 68) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 677) G-vector shells 0.00 Mb ( 350) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 96, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 68, 2, 38) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 29.99818, renormalised to 30.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 23.6 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 8.0 secs total energy = -344.46061705 Ry Harris-Foulkes estimate = -344.63447313 Ry estimated scf accuracy < 0.21296815 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-04, avg # of iterations = 3.0 total cpu time spent up to now is 10.6 secs total energy = -343.97782634 Ry Harris-Foulkes estimate = -345.07086432 Ry estimated scf accuracy < 5.63647164 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-04, avg # of iterations = 2.8 total cpu time spent up to now is 13.1 secs total energy = -344.58961167 Ry Harris-Foulkes estimate = -344.59812266 Ry estimated scf accuracy < 0.05101927 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 14.6 secs total energy = -344.59176451 Ry Harris-Foulkes estimate = -344.59287023 Ry estimated scf accuracy < 0.00455553 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 2.2 total cpu time spent up to now is 16.6 secs total energy = -344.59231155 Ry Harris-Foulkes estimate = -344.59232831 Ry estimated scf accuracy < 0.00005398 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 3.0 total cpu time spent up to now is 19.0 secs total energy = -344.59232505 Ry Harris-Foulkes estimate = -344.59232944 Ry estimated scf accuracy < 0.00001688 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-08, avg # of iterations = 1.5 total cpu time spent up to now is 20.7 secs total energy = -344.59232667 Ry Harris-Foulkes estimate = -344.59232674 Ry estimated scf accuracy < 0.00000036 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.8 total cpu time spent up to now is 22.8 secs total energy = -344.59232672 Ry Harris-Foulkes estimate = -344.59232674 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 24.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1441 PWs) bands (ev): -57.5308 -57.5308 -33.8568 -33.8568 -28.0609 -28.0609 -24.2060 -24.2060 -24.0766 -24.0766 -11.1087 -11.1087 -9.0917 -9.0917 -8.7511 -8.7511 13.8643 13.8643 15.4292 15.4292 15.9059 15.9059 18.5944 18.5944 18.7299 18.7299 19.9678 19.9678 20.2777 20.2777 22.1561 22.1561 25.0426 25.0426 25.1452 25.1452 25.3868 25.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1066 ( 1437 PWs) bands (ev): -57.5307 -57.5307 -33.8577 -33.8577 -28.0599 -28.0599 -24.2043 -24.2043 -24.0763 -24.0763 -11.1165 -11.1165 -9.1044 -9.1044 -8.7527 -8.7527 14.1635 14.1635 15.6063 15.6063 16.0259 16.0259 18.6991 18.6991 18.8388 18.8388 19.7491 19.7491 20.2867 20.2867 21.8328 21.8328 24.5207 24.5207 24.7023 24.7023 24.7540 24.7540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2132 ( 1429 PWs) bands (ev): -57.5305 -57.5305 -33.8597 -33.8597 -28.0576 -28.0576 -24.2005 -24.2005 -24.0756 -24.0756 -11.1342 -11.1342 -9.1324 -9.1324 -8.7562 -8.7562 14.9797 14.9797 16.0590 16.0590 16.3550 16.3550 18.9693 18.9693 19.0788 19.0788 19.2226 19.2226 20.3468 20.3468 20.8895 20.8895 23.2953 23.2953 23.6798 23.6798 23.7691 23.7691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9476 0.9476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3198 ( 1413 PWs) bands (ev): -57.5303 -57.5303 -33.8611 -33.8611 -28.0558 -28.0558 -24.1975 -24.1975 -24.0750 -24.0750 -11.1485 -11.1485 -9.1544 -9.1544 -8.7590 -8.7590 15.9323 15.9323 16.5167 16.5167 16.7407 16.7407 18.5853 18.5853 19.1986 19.1986 19.4351 19.4351 19.7750 19.7750 20.4072 20.4072 22.3734 22.3734 22.9475 22.9475 23.0439 23.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1447 PWs) bands (ev): -57.5286 -57.5286 -33.8442 -33.8442 -28.0661 -28.0661 -24.2087 -24.2087 -24.0888 -24.0888 -11.1337 -11.1337 -9.1199 -9.1199 -8.8043 -8.8043 14.1846 14.1846 15.6414 15.6414 16.1315 16.1315 18.5020 18.5020 18.7706 18.7706 20.0209 20.0209 20.2446 20.2446 22.1503 22.1503 23.1863 23.1863 24.8045 24.8045 24.9941 24.9941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1066 ( 1438 PWs) bands (ev): -57.5285 -57.5285 -33.8447 -33.8447 -28.0654 -28.0654 -24.2075 -24.2075 -24.0886 -24.0886 -11.1401 -11.1401 -9.1312 -9.1312 -8.8053 -8.8053 14.4606 14.4606 15.8153 15.8153 16.2443 16.2443 18.5686 18.5686 18.8373 18.8373 19.9608 19.9608 20.1702 20.1702 21.7642 21.7642 22.8819 22.8819 24.3113 24.3113 25.1340 25.1340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2132 ( 1428 PWs) bands (ev): -57.5283 -57.5283 -33.8462 -33.8462 -28.0637 -28.0637 -24.2048 -24.2048 -24.0883 -24.0883 -11.1547 -11.1547 -9.1561 -9.1561 -8.8076 -8.8076 15.2106 15.2106 16.2465 16.2465 16.5626 16.5626 18.6403 18.6403 19.0174 19.0174 19.6991 19.6991 20.1456 20.1456 20.6766 20.6766 22.4514 22.4514 23.6765 23.6765 24.9698 24.9699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3198 ( 1417 PWs) bands (ev): -57.5282 -57.5282 -33.8472 -33.8472 -28.0624 -28.0624 -24.2026 -24.2026 -24.0880 -24.0880 -11.1666 -11.1666 -9.1757 -9.1757 -8.8094 -8.8094 16.0875 16.0875 16.6592 16.6592 16.9261 16.9261 18.4979 18.4979 19.1836 19.1836 19.4865 19.4865 19.6469 19.6469 20.0752 20.0752 22.4635 22.4635 23.2969 23.2969 23.5022 23.5022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1437 PWs) bands (ev): -57.5230 -57.5230 -33.8115 -33.8115 -28.0797 -28.0797 -24.2231 -24.2231 -24.1114 -24.1114 -11.2089 -11.2089 -9.2413 -9.2413 -8.8674 -8.8674 15.0503 15.0503 16.1240 16.1240 16.8022 16.8022 18.1970 18.1970 19.0034 19.0034 19.7272 19.7272 20.3947 20.3947 21.4528 21.4528 22.4032 22.4032 23.7512 23.7512 24.6157 24.6157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1066 ( 1448 PWs) bands (ev): -57.5230 -57.5230 -33.8119 -33.8119 -28.0797 -28.0797 -24.2233 -24.2233 -24.1115 -24.1115 -11.2121 -11.2121 -9.2476 -9.2476 -8.8687 -8.8687 15.2202 15.2202 16.2542 16.2542 16.9118 16.9118 18.2915 18.2915 18.9405 18.9405 19.7661 19.7661 20.3333 20.3333 21.0890 21.0890 22.3296 22.3296 23.5651 23.5651 24.8097 24.8097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2132 ( 1433 PWs) bands (ev): -57.5228 -57.5228 -33.8118 -33.8118 -28.0795 -28.0795 -24.2238 -24.2238 -24.1117 -24.1117 -11.2190 -11.2190 -9.2615 -9.2615 -8.8714 -8.8714 15.6562 15.6562 16.4986 16.4986 17.2812 17.2812 18.4766 18.4766 18.9020 18.9020 19.6850 19.6850 20.1172 20.1172 20.3920 20.3920 22.2757 22.2757 23.5525 23.5525 24.8815 24.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3198 ( 1429 PWs) bands (ev): -57.5227 -57.5227 -33.8119 -33.8119 -28.0793 -28.0793 -24.2240 -24.2240 -24.1119 -24.1119 -11.2246 -11.2246 -9.2726 -9.2726 -8.8734 -8.8734 16.1255 16.1255 16.6035 16.6035 17.7321 17.7321 18.6615 18.6615 19.0150 19.0150 19.4340 19.4340 19.4493 19.4493 20.1370 20.1370 22.8339 22.8339 23.8822 23.8822 24.3096 24.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1445 PWs) bands (ev): -57.5167 -57.5167 -33.7745 -33.7745 -28.0956 -28.0956 -24.2530 -24.2530 -24.1225 -24.1225 -11.3177 -11.3177 -9.4074 -9.4074 -8.8737 -8.8737 16.1794 16.1794 16.7552 16.7552 17.6090 17.6090 17.9233 17.9233 19.2601 19.2601 19.4370 19.4370 20.0905 20.0905 20.1643 20.1643 22.7993 22.7993 23.1730 23.1730 24.1567 24.1567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1066 ( 1429 PWs) bands (ev): -57.5166 -57.5166 -33.7735 -33.7735 -28.0963 -28.0963 -24.2547 -24.2547 -24.1228 -24.1228 -11.3169 -11.3169 -9.4087 -9.4087 -8.8744 -8.8744 16.0527 16.0527 16.7510 16.7510 17.6223 17.6223 18.3096 18.3096 19.0003 19.0003 19.4742 19.4742 20.0371 20.0371 20.3477 20.3477 22.9305 22.9305 23.0671 23.0671 24.4059 24.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2132 ( 1432 PWs) bands (ev): -57.5165 -57.5165 -33.7721 -33.7721 -28.0979 -28.0979 -24.2587 -24.2587 -24.1238 -24.1238 -11.3152 -11.3152 -9.4118 -9.4118 -8.8762 -8.8762 15.8951 15.8951 16.5548 16.5548 17.9328 17.9328 18.7348 18.7348 18.9852 18.9852 19.2664 19.2664 20.0811 20.0811 20.7241 20.7241 22.8300 22.8300 23.4506 23.4506 24.7477 24.7477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3198 ( 1444 PWs) bands (ev): -57.5164 -57.5164 -33.7713 -33.7713 -28.0991 -28.0991 -24.2618 -24.2618 -24.1246 -24.1246 -11.3140 -11.3140 -9.4144 -9.4144 -8.8776 -8.8776 15.8932 15.8932 16.2483 16.2483 18.3768 18.3768 18.6887 18.6887 18.9076 18.9076 19.4396 19.4396 20.0883 20.0883 21.1836 21.1836 23.1011 23.1011 24.1138 24.1138 24.7220 24.7220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.0000 ( 1438 PWs) bands (ev): -57.5125 -57.5125 -33.7499 -33.7499 -28.1063 -28.1063 -24.2777 -24.2777 -24.1238 -24.1238 -11.4025 -11.4025 -9.5070 -9.5070 -8.8652 -8.8652 16.9648 16.9648 17.5485 17.5485 17.7656 17.7656 18.0618 18.0618 19.1274 19.1274 19.4468 19.4468 19.5596 19.5596 19.6445 19.6445 22.2664 22.2664 23.5356 23.5356 23.8201 23.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1066 ( 1431 PWs) bands (ev): -57.5124 -57.5124 -33.7485 -33.7485 -28.1074 -28.1074 -24.2803 -24.2803 -24.1245 -24.1245 -11.3992 -11.3992 -9.5058 -9.5058 -8.8651 -8.8651 16.5808 16.5808 16.9507 16.9507 17.8521 17.8521 18.8817 18.8817 18.9860 18.9860 19.3753 19.3753 19.7364 19.7364 19.9648 19.9648 22.6631 22.6631 23.4854 23.4854 24.0886 24.0886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2132 ( 1441 PWs) bands (ev): -57.5124 -57.5124 -33.7463 -33.7463 -28.1102 -28.1102 -24.2862 -24.2862 -24.1263 -24.1263 -11.3922 -11.3922 -9.5033 -9.5033 -8.8648 -8.8648 16.0162 16.0162 16.3285 16.3285 18.1422 18.1422 18.6389 18.6389 18.9422 18.9422 20.1107 20.1107 20.1841 20.1841 20.8802 20.8802 23.2599 23.2599 23.4569 23.4569 24.6245 24.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9728 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.3198 ( 1442 PWs) bands (ev): -57.5123 -57.5123 -33.7443 -33.7443 -28.1123 -28.1123 -24.2910 -24.2910 -24.1277 -24.1277 -11.3866 -11.3866 -9.5012 -9.5012 -8.8645 -8.8645 15.7044 15.7044 15.9562 15.9562 18.3484 18.3484 18.5009 18.5009 18.6966 18.6966 20.4321 20.4321 21.0534 21.0534 22.0317 22.0317 22.8379 22.8379 24.0718 24.0718 24.9888 24.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1111-0.0000 ( 1437 PWs) bands (ev): -57.5264 -57.5264 -33.8311 -33.8311 -28.0714 -28.0714 -24.2101 -24.2101 -24.1025 -24.1025 -11.1568 -11.1568 -9.1322 -9.1322 -8.8719 -8.8719 14.4916 14.4916 15.8609 15.8609 16.3342 16.3342 18.2856 18.2856 18.8885 18.8885 19.8933 19.8933 20.4073 20.4073 22.1590 22.1590 22.4402 22.4402 24.3084 24.3084 24.9760 24.9760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1066 ( 1440 PWs) bands (ev): -57.5263 -57.5263 -33.8318 -33.8318 -28.0709 -28.0709 -24.2093 -24.2093 -24.1025 -24.1025 -11.1623 -11.1623 -9.1428 -9.1428 -8.8721 -8.8721 14.7532 14.7532 16.0438 16.0438 16.4305 16.4305 18.3410 18.3410 18.8936 18.8936 19.8903 19.8903 20.2863 20.2863 21.5908 21.5908 22.5313 22.5313 24.3357 24.3357 24.5039 24.5039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2132 ( 1434 PWs) bands (ev): -57.5262 -57.5262 -33.8328 -33.8328 -28.0697 -28.0697 -24.2074 -24.2074 -24.1025 -24.1025 -11.1745 -11.1745 -9.1663 -9.1663 -8.8727 -8.8727 15.4642 15.4642 16.5117 16.5117 16.6873 16.6873 18.4126 18.4126 18.9262 18.9262 19.7318 19.7318 20.0719 20.0719 20.6259 20.6259 22.5774 22.5774 23.5463 23.5463 24.2523 24.2523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3198 ( 1421 PWs) bands (ev): -57.5260 -57.5260 -33.8334 -33.8334 -28.0687 -28.0687 -24.2058 -24.2058 -24.1026 -24.1026 -11.1844 -11.1844 -9.1845 -9.1845 -8.8732 -8.8732 16.3227 16.3227 16.9334 16.9334 16.9684 16.9684 18.3351 18.3351 18.9248 18.9248 19.2794 19.2794 19.9500 19.9500 20.0476 20.0476 22.6864 22.6864 22.8340 22.8340 24.0927 24.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1448 PWs) bands (ev): -57.5209 -57.5209 -33.7988 -33.7988 -28.0851 -28.0851 -24.2212 -24.2212 -24.1289 -24.1289 -11.2272 -11.2272 -9.2288 -9.2288 -8.9574 -8.9574 15.3050 15.3050 16.3298 16.3298 16.9548 16.9548 17.9239 17.9239 18.9552 18.9552 19.5276 19.5276 20.7376 20.7376 21.3398 21.3398 22.4119 22.4119 23.3430 23.3430 24.7193 24.7193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1066 ( 1437 PWs) bands (ev): -57.5208 -57.5208 -33.7985 -33.7985 -28.0851 -28.0851 -24.2216 -24.2216 -24.1290 -24.1290 -11.2299 -11.2299 -9.2349 -9.2349 -8.9583 -8.9583 15.4904 15.4904 16.4923 16.4923 17.0314 17.0314 18.0142 18.0142 18.8329 18.8329 19.4300 19.4300 20.6395 20.6395 21.2372 21.2372 22.4159 22.4159 23.4016 23.4016 24.4721 24.4721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2132 ( 1434 PWs) bands (ev): -57.5206 -57.5206 -33.7984 -33.7984 -28.0852 -28.0852 -24.2223 -24.2223 -24.1295 -24.1295 -11.2362 -11.2362 -9.2488 -9.2488 -8.9601 -8.9601 15.9590 15.9590 16.8063 16.8063 17.3288 17.3288 18.2128 18.2128 18.6576 18.6576 19.1570 19.1570 20.3801 20.3801 20.8658 20.8658 22.4275 22.4275 23.6416 23.6416 24.0089 24.0089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.3198 ( 1427 PWs) bands (ev): -57.5205 -57.5205 -33.7982 -33.7982 -28.0852 -28.0852 -24.2227 -24.2227 -24.1299 -24.1299 -11.2414 -11.2414 -9.2600 -9.2600 -8.9614 -8.9614 16.4561 16.4561 16.9098 16.9098 17.7234 17.7234 18.3970 18.3970 18.6270 18.6270 19.1079 19.1079 19.6856 19.6856 20.6590 20.6590 22.5658 22.5658 23.2571 23.2571 24.4632 24.4632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1440 PWs) bands (ev): -57.5145 -57.5145 -33.7612 -33.7612 -28.1011 -28.1011 -24.2503 -24.2503 -24.1413 -24.1413 -11.3295 -11.3295 -9.3955 -9.3955 -8.9609 -8.9609 16.3280 16.3280 16.8861 16.8861 17.5777 17.5777 17.6910 17.6910 18.6975 18.6975 19.2032 19.2032 20.6233 20.6233 20.8611 20.8611 22.5762 22.5762 23.3043 23.3043 24.2940 24.2940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.1066 ( 1432 PWs) bands (ev): -57.5144 -57.5144 -33.7603 -33.7603 -28.1018 -28.1018 -24.2519 -24.2519 -24.1417 -24.1417 -11.3293 -11.3293 -9.3970 -9.3970 -8.9623 -8.9623 16.2509 16.2509 16.9804 16.9804 17.5084 17.5084 17.9736 17.9736 18.6693 18.6693 19.1280 19.1280 20.5022 20.5022 20.9755 20.9755 22.8225 22.8225 23.1984 23.1984 24.3517 24.3517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0315 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.2132 ( 1430 PWs) bands (ev): -57.5143 -57.5143 -33.7589 -33.7589 -28.1033 -28.1033 -24.2556 -24.2556 -24.1426 -24.1426 -11.3289 -11.3289 -9.4007 -9.4007 -8.9653 -8.9653 16.1709 16.1709 16.8299 16.8299 17.7450 17.7450 18.5077 18.5077 18.6797 18.6797 19.0749 19.0749 20.3299 20.3299 21.0356 21.0356 22.7526 22.7526 23.7448 23.7448 24.3645 24.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.3198 ( 1426 PWs) bands (ev): -57.5142 -57.5142 -33.7576 -33.7576 -28.1044 -28.1044 -24.2585 -24.2585 -24.1433 -24.1433 -11.3286 -11.3286 -9.4037 -9.4037 -8.9676 -8.9676 16.2038 16.2038 16.5149 16.5149 18.1968 18.1968 18.5043 18.5043 18.9007 18.9007 19.2768 19.2768 20.1446 20.1446 21.1331 21.1331 22.7043 22.7043 23.8229 23.8229 24.9340 24.9340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.0000 ( 1433 PWs) bands (ev): -57.5103 -57.5103 -33.7364 -33.7364 -28.1118 -28.1118 -24.2756 -24.2756 -24.1424 -24.1424 -11.4100 -11.4100 -9.4978 -9.4978 -8.9486 -8.9486 17.1720 17.1720 17.3707 17.3707 17.5348 17.5348 17.7140 17.7140 18.3067 18.3067 19.1103 19.1103 20.5560 20.5560 20.8861 20.8861 22.1896 22.1896 23.8400 23.8400 23.9708 23.9708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9586 0.9586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.1066 ( 1435 PWs) bands (ev): -57.5103 -57.5103 -33.7354 -33.7354 -28.1129 -28.1129 -24.2780 -24.2780 -24.1431 -24.1431 -11.4079 -11.4079 -9.4974 -9.4974 -8.9494 -8.9494 16.7071 16.7071 17.0768 17.0768 17.5505 17.5505 18.1154 18.1154 18.6902 18.6902 19.3494 19.3494 20.4709 20.4709 20.6429 20.6429 22.5216 22.5216 23.9257 23.9257 24.3449 24.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.2132 ( 1437 PWs) bands (ev): -57.5102 -57.5102 -33.7331 -33.7331 -28.1154 -28.1154 -24.2833 -24.2833 -24.1446 -24.1446 -11.4032 -11.4032 -9.4964 -9.4964 -8.9513 -8.9513 16.2458 16.2458 16.5127 16.5127 17.9002 17.9002 18.2916 18.2916 18.9314 18.9314 20.0698 20.0698 20.4467 20.4467 20.7570 20.7570 22.6046 22.6046 24.5737 24.5737 24.8294 24.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.3198 ( 1427 PWs) bands (ev): -57.5100 -57.5100 -33.7309 -33.7309 -28.1173 -28.1173 -24.2875 -24.2875 -24.1458 -24.1458 -11.3993 -11.3993 -9.4956 -9.4956 -8.9526 -8.9526 15.9973 15.9973 16.2001 16.2001 18.1455 18.1455 18.3226 18.3226 18.7774 18.7774 20.7196 20.7196 20.8319 20.8319 21.1803 21.1803 22.3459 22.3459 24.9065 24.9065 25.3691 25.3691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222-0.0000 ( 1435 PWs) bands (ev): -57.5153 -57.5153 -33.7654 -33.7654 -28.0991 -28.0991 -24.2206 -24.2206 -24.1684 -24.1684 -11.2837 -11.2837 -9.2092 -9.2092 -9.1536 -9.1536 15.8855 15.8855 16.6355 16.6355 17.4207 17.4207 17.5483 17.5483 18.5237 18.5237 19.2862 19.2862 21.4008 21.4008 21.5084 21.5084 22.3766 22.3766 22.7982 22.7982 24.7756 24.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2222 0.1066 ( 1426 PWs) bands (ev): -57.5152 -57.5152 -33.7648 -33.7648 -28.0993 -28.0993 -24.2213 -24.2213 -24.1687 -24.1687 -11.2857 -11.2857 -9.2155 -9.2155 -9.1534 -9.1534 16.1047 16.1047 16.8350 16.8350 17.4429 17.4429 17.6448 17.6448 18.3455 18.3455 19.0336 19.0336 21.3642 21.3642 21.4861 21.4861 22.4762 22.4762 23.0948 23.0948 24.2619 24.2619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2222 0.2132 ( 1427 PWs) bands (ev): -57.5151 -57.5151 -33.7642 -33.7642 -28.0999 -28.0999 -24.2229 -24.2229 -24.1695 -24.1695 -11.2904 -11.2904 -9.2303 -9.2303 -9.1523 -9.1523 16.6511 16.6511 17.3689 17.3689 17.5156 17.5156 17.8668 17.8668 17.9872 17.9872 18.6852 18.6852 20.8065 20.8065 21.4702 21.4702 22.5948 22.5948 23.2524 23.2524 24.0087 24.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.3198 ( 1427 PWs) bands (ev): -57.5150 -57.5150 -33.7637 -33.7637 -28.1004 -28.1004 -24.2241 -24.2241 -24.1702 -24.1702 -11.2943 -11.2943 -9.2423 -9.2423 -9.1511 -9.1511 17.1781 17.1781 17.5441 17.5441 17.6005 17.6005 17.9849 17.9849 18.1493 18.1493 18.8243 18.8243 19.7870 19.7870 21.5804 21.5804 22.3977 22.3977 22.5557 22.5557 25.2417 25.2417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1426 PWs) bands (ev): -57.5090 -57.5090 -33.7272 -33.7272 -28.1154 -28.1154 -24.2436 -24.2436 -24.1883 -24.1883 -11.3690 -11.3690 -9.3780 -9.3780 -9.1513 -9.1513 16.3624 16.3624 16.7565 16.7565 17.0774 17.0774 17.8317 17.8317 18.2029 18.2029 19.5648 19.5648 21.6326 21.6326 21.8293 21.8293 22.5158 22.5158 23.3924 23.3924 24.5597 24.5597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3333 0.1066 ( 1424 PWs) bands (ev): -57.5089 -57.5089 -33.7265 -33.7265 -28.1159 -28.1159 -24.2449 -24.2449 -24.1887 -24.1887 -11.3701 -11.3701 -9.3792 -9.3792 -9.1553 -9.1553 16.4856 16.4856 16.9118 16.9118 17.2718 17.2718 17.6534 17.6534 18.3185 18.3185 19.2870 19.2870 21.3486 21.3486 21.7214 21.7214 23.1094 23.1094 23.4063 23.4063 24.3114 24.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3333 0.2132 ( 1432 PWs) bands (ev): -57.5088 -57.5088 -33.7253 -33.7253 -28.1172 -28.1172 -24.2479 -24.2479 -24.1896 -24.1896 -11.3726 -11.3726 -9.3824 -9.3824 -9.1639 -9.1639 16.7539 16.7539 17.1512 17.1512 17.5934 17.5934 17.8393 17.8393 18.2960 18.2960 18.9479 18.9479 20.6524 20.6524 21.8598 21.8598 22.6507 22.6507 23.8545 23.8545 24.7200 24.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3198 ( 1428 PWs) bands (ev): -57.5087 -57.5087 -33.7240 -33.7240 -28.1183 -28.1183 -24.2502 -24.2502 -24.1903 -24.1903 -11.3747 -11.3747 -9.3852 -9.3852 -9.1703 -9.1703 16.9753 16.9753 17.1144 17.1144 17.8235 17.8235 18.1156 18.1156 18.6699 18.6699 18.9888 18.9888 19.7803 19.7803 21.9468 21.9468 22.1901 22.1901 23.5657 23.5657 26.0412 26.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1433 PWs) bands (ev): -57.5049 -57.5049 -33.7025 -33.7025 -28.1263 -28.1263 -24.2717 -24.2717 -24.1877 -24.1877 -11.4378 -11.4378 -9.4907 -9.4907 -9.1271 -9.1271 16.5873 16.5873 16.7114 16.7114 16.9632 16.9632 17.2984 17.2984 18.4335 18.4335 20.2976 20.2976 21.7948 21.7948 22.2377 22.2377 22.3560 22.3560 24.2084 24.2084 24.3919 24.3919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4444 0.1066 ( 1431 PWs) bands (ev): -57.5048 -57.5048 -33.7015 -33.7015 -28.1271 -28.1271 -24.2732 -24.2732 -24.1883 -24.1883 -11.4382 -11.4382 -9.4916 -9.4916 -9.1310 -9.1310 16.5179 16.5179 16.7261 16.7261 17.2502 17.2502 17.4178 17.4178 18.4971 18.4971 20.1541 20.1541 21.2796 21.2796 21.8070 21.8070 22.6739 22.6739 24.4327 24.4327 25.0343 25.0343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4444 0.2132 ( 1431 PWs) bands (ev): -57.5047 -57.5047 -33.6995 -33.6995 -28.1288 -28.1288 -24.2768 -24.2768 -24.1895 -24.1895 -11.4392 -11.4392 -9.4935 -9.4935 -9.1396 -9.1396 16.5644 16.5644 16.7422 16.7422 17.6040 17.6040 17.8174 17.8174 18.5915 18.5915 19.9888 19.9888 20.4129 20.4129 21.8608 21.8608 22.3493 22.3493 24.9467 24.9467 26.0110 26.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3198 ( 1422 PWs) bands (ev): -57.5046 -57.5046 -33.6977 -33.6977 -28.1302 -28.1302 -24.2796 -24.2796 -24.1905 -24.1905 -11.4399 -11.4399 -9.4951 -9.4951 -9.1464 -9.1464 16.7011 16.7011 16.7937 16.7937 17.6663 17.6663 17.9984 17.9984 18.9154 18.9154 19.8030 19.8030 20.1619 20.1619 21.9151 21.9151 22.0178 22.0178 24.9068 24.9068 26.9628 26.9628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 1425 PWs) bands (ev): -57.5027 -57.5027 -33.6887 -33.6887 -28.1320 -28.1320 -24.2438 -24.2438 -24.2329 -24.2329 -11.4328 -11.4328 -9.4485 -9.4485 -9.2456 -9.2456 16.1009 16.1009 16.3323 16.3323 16.5962 16.5962 17.0718 17.0718 19.2698 19.2698 20.4485 20.4485 22.5379 22.5379 22.7474 22.7474 23.1606 23.1606 23.5821 23.5821 24.6786 24.6786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1066 ( 1430 PWs) bands (ev): -57.5027 -57.5027 -33.6881 -33.6881 -28.1325 -28.1325 -24.2438 -24.2438 -24.2342 -24.2342 -11.4352 -11.4352 -9.4488 -9.4488 -9.2532 -9.2532 16.3403 16.3403 16.4286 16.4286 16.7374 16.7374 17.2332 17.2332 19.2022 19.2022 20.0045 20.0045 21.5706 21.5706 22.9267 22.9267 23.5237 23.5237 24.1628 24.1628 24.3425 24.3425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2132 ( 1421 PWs) bands (ev): -57.5025 -57.5025 -33.6864 -33.6864 -28.1336 -28.1336 -24.2440 -24.2440 -24.2370 -24.2370 -11.4406 -11.4406 -9.4496 -9.4496 -9.2702 -9.2702 16.6738 16.6738 17.0196 17.0196 17.1437 17.1437 17.6508 17.6508 18.9394 18.9394 19.1094 19.1094 20.7274 20.7274 22.3227 22.3227 23.3934 23.3934 24.0229 24.0229 25.7482 25.7482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3198 ( 1419 PWs) bands (ev): -57.5024 -57.5024 -33.6851 -33.6851 -28.1345 -28.1345 -24.2444 -24.2444 -24.2391 -24.2391 -11.4450 -11.4450 -9.4503 -9.4503 -9.2837 -9.2837 17.1020 17.1020 17.5446 17.5446 17.7098 17.7098 18.1232 18.1232 18.5048 18.5048 18.5899 18.5899 19.7455 19.7455 21.8474 21.8474 23.2134 23.2134 23.9322 23.9322 27.1609 27.1609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444-0.0000 ( 1424 PWs) bands (ev): -57.4986 -57.4986 -33.6633 -33.6633 -28.1432 -28.1432 -24.2753 -24.2753 -24.2299 -24.2299 -11.4868 -11.4868 -9.5452 -9.5452 -9.2373 -9.2373 15.9094 15.9094 16.0139 16.0139 16.3876 16.3876 16.5688 16.5688 19.8572 19.8572 21.6985 21.6985 22.5229 22.5229 23.4841 23.4841 23.5780 23.5780 24.5041 24.5041 24.5982 24.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.4444 0.1066 ( 1427 PWs) bands (ev): -57.4986 -57.4986 -33.6627 -33.6627 -28.1436 -28.1436 -24.2755 -24.2755 -24.2308 -24.2308 -11.4899 -11.4899 -9.5470 -9.5470 -9.2454 -9.2454 16.0691 16.0691 16.1360 16.1360 16.5898 16.5898 16.7981 16.7981 19.7336 19.7336 21.2204 21.2204 21.7319 21.7319 22.8068 22.8068 23.6131 23.6131 24.8967 24.8967 25.6815 25.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.4444 0.2132 ( 1417 PWs) bands (ev): -57.4984 -57.4984 -33.6609 -33.6609 -28.1446 -28.1446 -24.2760 -24.2760 -24.2328 -24.2328 -11.4968 -11.4968 -9.5509 -9.5509 -9.2635 -9.2635 16.4380 16.4380 16.6012 16.6012 17.1038 17.1038 17.3876 17.3876 19.2234 19.2234 20.1548 20.1548 20.7439 20.7439 22.0925 22.0925 23.4883 23.4883 25.2151 25.2151 27.1969 27.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3198 ( 1422 PWs) bands (ev): -57.4984 -57.4984 -33.6598 -33.6598 -28.1454 -28.1454 -24.2765 -24.2765 -24.2344 -24.2344 -11.5025 -11.5025 -9.5542 -9.5542 -9.2780 -9.2780 16.9660 16.9660 17.3052 17.3052 17.4186 17.4186 18.1428 18.1428 18.3908 18.3908 19.4333 19.4333 19.8198 19.8198 21.7067 21.7067 23.3342 23.3342 25.1878 25.1878 28.4785 28.4785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.0000 ( 1423 PWs) bands (ev): -57.4945 -57.4945 -33.6376 -33.6376 -28.1545 -28.1545 -24.2934 -24.2934 -24.2412 -24.2412 -11.5303 -11.5303 -9.6206 -9.6206 -9.2511 -9.2511 15.4999 15.4999 15.6406 15.6406 16.0727 16.0727 16.1592 16.1592 21.0723 21.0723 22.1677 22.1677 23.7689 23.7689 24.3101 24.3101 24.3591 24.3591 24.6489 24.6489 24.7716 24.7716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.1066 ( 1420 PWs) bands (ev): -57.4945 -57.4945 -33.6370 -33.6370 -28.1548 -28.1548 -24.2928 -24.2928 -24.2422 -24.2422 -11.5350 -11.5350 -9.6238 -9.6238 -9.2613 -9.2613 15.7294 15.7294 15.8303 15.8303 16.2582 16.2582 16.3626 16.3626 20.9715 20.9715 21.8295 21.8295 22.1681 22.1681 22.7871 22.7871 24.5267 24.5267 25.8966 25.8966 26.1992 26.1992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0417 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.2132 ( 1425 PWs) bands (ev): -57.4944 -57.4944 -33.6359 -33.6359 -28.1552 -28.1552 -24.2914 -24.2914 -24.2446 -24.2446 -11.5456 -11.5456 -9.6310 -9.6310 -9.2841 -9.2841 16.2832 16.2832 16.4057 16.4057 16.7896 16.7896 16.9331 16.9331 20.2993 20.2993 20.4555 20.4555 21.0049 21.0049 21.7449 21.7449 24.1529 24.1529 26.3047 26.3047 28.1693 28.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.3198 ( 1429 PWs) bands (ev): -57.4944 -57.4944 -33.6350 -33.6350 -28.1556 -28.1556 -24.2903 -24.2903 -24.2465 -24.2465 -11.5541 -11.5541 -9.6367 -9.6367 -9.3024 -9.3024 16.7967 16.7967 17.2162 17.2162 17.5445 17.5445 17.6763 17.6763 19.0847 19.0847 19.2227 19.2227 19.9485 19.9485 21.5282 21.5282 23.7495 23.7495 26.3862 26.3862 29.4930 29.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 20.9289 ev ! total energy = -344.59232673 Ry Harris-Foulkes estimate = -344.59232673 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -73.75331120 Ry hartree contribution = 56.56319024 Ry xc contribution = -48.34208311 Ry ewald contribution = -279.06009450 Ry smearing contrib. (-TS) = -0.00002817 Ry convergence has been achieved in 9 iterations Writing output data file NbRh.save init_run : 0.77s CPU 0.83s WALL ( 1 calls) electrons : 19.48s CPU 20.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.65s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 15.86s CPU 16.40s WALL ( 10 calls) sum_band : 3.26s CPU 3.33s WALL ( 10 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.01s CPU 0.02s WALL ( 10 calls) newd : 0.34s CPU 0.34s WALL ( 10 calls) mix_rho : 0.02s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 1260 calls) cegterg : 15.26s CPU 15.66s WALL ( 600 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.20s WALL ( 600 calls) addusdens : 0.18s CPU 0.19s WALL ( 10 calls) Called by *egterg: h_psi : 8.40s CPU 8.73s WALL ( 1945 calls) s_psi : 0.50s CPU 0.49s WALL ( 1945 calls) g_psi : 0.02s CPU 0.02s WALL ( 1285 calls) cdiaghg : 5.64s CPU 5.77s WALL ( 1825 calls) cegterg:over : 0.41s CPU 0.41s WALL ( 1285 calls) cegterg:upda : 0.26s CPU 0.27s WALL ( 1285 calls) cegterg:last : 0.14s CPU 0.16s WALL ( 600 calls) cdiaghg:chol : 0.30s CPU 0.30s WALL ( 1825 calls) cdiaghg:inve : 0.10s CPU 0.11s WALL ( 1825 calls) cdiaghg:para : 0.39s CPU 0.36s WALL ( 3650 calls) Called by h_psi: h_psi:vloc : 7.14s CPU 7.54s WALL ( 1945 calls) h_psi:vnl : 1.24s CPU 1.18s WALL ( 1945 calls) add_vuspsi : 0.72s CPU 0.67s WALL ( 1945 calls) General routines calbec : 0.68s CPU 0.70s WALL ( 2545 calls) fft : 0.05s CPU 0.04s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 8.13s CPU 8.54s WALL ( 268616 calls) interpolate : 0.02s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 4.64s CPU 4.93s WALL ( 269000 calls) PWSCF : 23.30s CPU 26.89s WALL This run was terminated on: 20:55: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=