Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:22 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 110 44 12 5214 1368 204 Max 111 45 13 5217 1383 211 Sum 3985 1617 465 187751 49509 7441 bravais-lattice index = 14 lattice parameter (alat) = 10.4407 a.u. unit-cell volume = 1138.1339 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 457.0000 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)= 10.440736 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Bi 15.00 208.98040 Bi( 1.00) 48 Sym. Ops., with inversion, found (36 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 187751 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 49509 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 346, 116) NL pseudopotentials 0.58 Mb ( 173, 220) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 5216) G-vector shells 0.01 Mb ( 890) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.45 Mb ( 346, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.78 Mb ( 220, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 95.99657, renormalised to 96.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 38.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.9 secs total energy = -810.31514339 Ry Harris-Foulkes estimate = -814.25137976 Ry estimated scf accuracy < 4.98333093 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-03, avg # of iterations = 4.4 total cpu time spent up to now is 10.9 secs total energy = -809.91225285 Ry Harris-Foulkes estimate = -817.19181922 Ry estimated scf accuracy < 20.14999848 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-03, avg # of iterations = 3.4 total cpu time spent up to now is 15.0 secs total energy = -813.22407474 Ry Harris-Foulkes estimate = -813.24370747 Ry estimated scf accuracy < 0.13163450 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 3.5 total cpu time spent up to now is 18.5 secs total energy = -813.21008625 Ry Harris-Foulkes estimate = -813.24429337 Ry estimated scf accuracy < 0.07680580 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-05, avg # of iterations = 2.7 total cpu time spent up to now is 21.8 secs total energy = -813.22552362 Ry Harris-Foulkes estimate = -813.22648720 Ry estimated scf accuracy < 0.00379074 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-06, avg # of iterations = 6.6 total cpu time spent up to now is 26.5 secs total energy = -813.22588314 Ry Harris-Foulkes estimate = -813.22607905 Ry estimated scf accuracy < 0.00076355 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-07, avg # of iterations = 2.1 total cpu time spent up to now is 29.6 secs total energy = -813.22588916 Ry Harris-Foulkes estimate = -813.22595902 Ry estimated scf accuracy < 0.00014108 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 3.7 total cpu time spent up to now is 33.5 secs total energy = -813.22593110 Ry Harris-Foulkes estimate = -813.22593675 Ry estimated scf accuracy < 0.00001764 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 36.4 secs total energy = -813.22593270 Ry Harris-Foulkes estimate = -813.22593308 Ry estimated scf accuracy < 0.00000200 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 3.9 total cpu time spent up to now is 40.6 secs total energy = -813.22593339 Ry Harris-Foulkes estimate = -813.22593348 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-10, avg # of iterations = 2.5 total cpu time spent up to now is 44.0 secs total energy = -813.22593343 Ry Harris-Foulkes estimate = -813.22593344 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-11, avg # of iterations = 2.3 total cpu time spent up to now is 47.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6187 PWs) bands (ev): -14.2441 -14.2441 -14.2441 -14.2441 -14.2357 -14.2357 -14.2129 -14.2129 -14.1176 -14.1176 -14.1176 -14.1176 -14.0706 -14.0706 -14.0706 -14.0706 -11.3769 -11.3769 -11.3769 -11.3769 -11.3355 -11.3355 -11.2831 -11.2831 -11.2077 -11.2077 -11.2077 -11.2077 -11.1975 -11.1975 -11.1975 -11.1975 -11.1187 -11.1187 -11.1187 -11.1187 -11.0859 -11.0859 -11.0187 -11.0187 -8.6934 -8.6934 -7.7248 -7.7248 -7.7248 -7.7248 -6.7834 -6.7834 -6.3774 -6.3774 -6.3774 -6.3774 -0.5046 -0.5046 -0.5046 -0.5046 -0.5040 -0.5040 2.1473 2.1473 4.2986 4.2986 4.6397 4.6397 4.6397 4.6397 5.4546 5.4546 5.4546 5.4546 5.7022 5.7022 7.3214 7.3214 7.3214 7.3214 7.3660 7.3660 7.7908 7.7908 8.1154 8.1154 8.5049 8.5049 8.5049 8.5049 8.9968 8.9968 9.0016 9.0016 9.0016 9.0016 9.0240 9.0240 9.0240 9.0240 9.0361 9.0361 11.7156 11.7156 12.4243 12.4243 12.4243 12.4243 14.0108 14.0108 14.0108 14.0108 15.2187 15.2187 15.2187 15.2187 15.2326 15.2326 15.3904 15.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 6179 PWs) bands (ev): -14.2425 -14.2425 -14.2415 -14.2415 -14.2349 -14.2349 -14.2153 -14.2153 -14.1156 -14.1156 -14.1148 -14.1148 -14.0741 -14.0741 -14.0735 -14.0735 -11.3634 -11.3634 -11.3620 -11.3620 -11.3296 -11.3296 -11.2842 -11.2842 -11.2139 -11.2139 -11.2117 -11.2117 -11.2025 -11.2025 -11.2008 -11.2008 -11.1282 -11.1282 -11.1241 -11.1241 -11.0883 -11.0883 -11.0333 -11.0333 -8.6099 -8.6099 -7.8158 -7.8158 -7.6021 -7.6021 -6.7706 -6.7706 -6.5167 -6.5167 -6.4248 -6.4248 -0.4890 -0.4890 -0.4886 -0.4886 -0.2621 -0.2621 1.8270 1.8270 4.3815 4.3815 4.6101 4.6101 4.9107 4.9107 5.4250 5.4250 5.5988 5.5988 5.8733 5.8733 6.9566 6.9566 6.9658 6.9658 7.1087 7.1087 8.1802 8.1802 8.3526 8.3526 8.4681 8.4681 8.4961 8.4961 8.5812 8.5812 8.8842 8.8842 8.9695 8.9695 8.9932 8.9932 9.1903 9.1903 9.2068 9.2068 11.6081 11.6081 12.3330 12.3330 12.4990 12.4990 13.8004 13.8004 13.9131 13.9131 14.8329 14.8329 15.2387 15.2387 15.3717 15.3717 16.3086 16.3087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 6198 PWs) bands (ev): -14.2394 -14.2394 -14.2382 -14.2382 -14.2302 -14.2302 -14.2218 -14.2218 -14.1106 -14.1106 -14.1095 -14.1095 -14.0807 -14.0807 -14.0797 -14.0797 -11.3320 -11.3320 -11.3251 -11.3251 -11.3186 -11.3186 -11.2928 -11.2928 -11.2361 -11.2361 -11.2319 -11.2319 -11.2071 -11.2071 -11.2059 -11.2059 -11.1409 -11.1409 -11.1375 -11.1375 -11.0809 -11.0809 -11.0603 -11.0603 -8.3792 -8.3792 -8.0714 -8.0714 -7.2786 -7.2786 -6.8669 -6.8669 -6.6880 -6.6880 -6.5475 -6.5475 -0.4630 -0.4630 -0.4629 -0.4629 0.3546 0.3546 1.1248 1.1248 4.4438 4.4438 4.5056 4.5056 5.5034 5.5034 5.7371 5.7371 5.8073 5.8073 6.3202 6.3202 6.4768 6.4768 6.6214 6.6214 6.7213 6.7213 7.1031 7.1031 8.1520 8.1520 8.4795 8.4795 8.6407 8.6407 8.6975 8.6975 8.8876 8.8876 8.9156 8.9156 9.4604 9.4604 9.4713 9.4713 9.5768 9.5768 10.7529 10.7529 12.3192 12.3192 12.4329 12.4329 13.8160 13.8160 13.9865 13.9865 14.7640 14.7640 15.5647 15.5647 15.6086 15.6086 15.8366 15.8366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 6208 PWs) bands (ev): -14.2413 -14.2413 -14.2407 -14.2407 -14.2329 -14.2329 -14.2170 -14.2170 -14.1133 -14.1133 -14.1127 -14.1127 -14.0771 -14.0771 -14.0765 -14.0765 -11.3554 -11.3554 -11.3463 -11.3463 -11.3248 -11.3248 -11.2851 -11.2851 -11.2236 -11.2236 -11.2167 -11.2167 -11.2062 -11.2062 -11.1989 -11.1989 -11.1356 -11.1356 -11.1259 -11.1259 -11.0929 -11.0929 -11.0451 -11.0451 -8.5241 -8.5241 -7.7844 -7.7844 -7.5998 -7.5998 -6.7738 -6.7738 -6.6119 -6.6119 -6.5046 -6.5046 -0.4545 -0.4545 -0.3833 -0.3833 -0.1450 -0.1450 1.5792 1.5792 4.4998 4.4998 4.7817 4.7817 4.9684 4.9684 5.4543 5.4543 5.7206 5.7206 5.8717 5.8717 6.4105 6.4105 6.7958 6.7958 7.3841 7.3841 8.0695 8.0695 8.1482 8.1482 8.3431 8.3431 8.4764 8.4764 8.6420 8.6420 8.8577 8.8577 8.9564 8.9564 9.0852 9.0852 9.2671 9.2671 9.3304 9.3304 11.5842 11.5842 12.3398 12.3398 12.4784 12.4784 13.5159 13.5159 14.1671 14.1671 14.8538 14.8538 15.0612 15.0612 15.5131 15.5131 16.1342 16.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 6202 PWs) bands (ev): -14.2405 -14.2405 -14.2383 -14.2383 -14.2281 -14.2281 -14.2215 -14.2215 -14.1086 -14.1086 -14.1078 -14.1078 -14.0831 -14.0831 -14.0824 -14.0824 -11.3311 -11.3311 -11.3206 -11.3206 -11.3113 -11.3113 -11.2903 -11.2903 -11.2449 -11.2449 -11.2326 -11.2326 -11.2071 -11.2071 -11.2023 -11.2023 -11.1516 -11.1516 -11.1297 -11.1297 -11.0930 -11.0930 -11.0648 -11.0648 -8.2899 -8.2899 -7.9868 -7.9868 -7.3332 -7.3332 -6.9400 -6.9400 -6.7247 -6.7247 -6.6161 -6.6161 -0.3867 -0.3867 -0.3477 -0.3477 0.3589 0.3589 1.0100 1.0100 4.6350 4.6350 4.7365 4.7365 5.4695 5.4695 5.7398 5.7398 5.8097 5.8097 5.9638 5.9638 6.1684 6.1684 6.6053 6.6053 6.9816 6.9816 7.1689 7.1689 7.9107 7.9107 8.0121 8.0121 8.6791 8.6791 8.7962 8.7962 8.8777 8.8777 9.0083 9.0083 9.4764 9.4764 9.5232 9.5232 9.7984 9.7984 10.9325 10.9325 12.1627 12.1627 12.4819 12.4819 13.6306 13.6306 14.2019 14.2019 14.8365 14.8365 15.4304 15.4304 15.6963 15.6963 15.8753 15.8753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 6194 PWs) bands (ev): -14.2410 -14.2410 -14.2393 -14.2393 -14.2243 -14.2243 -14.2217 -14.2217 -14.1041 -14.1041 -14.1038 -14.1038 -14.0885 -14.0885 -14.0881 -14.0881 -11.3234 -11.3234 -11.3178 -11.3178 -11.2969 -11.2969 -11.2895 -11.2895 -11.2517 -11.2517 -11.2439 -11.2439 -11.2004 -11.2004 -11.1947 -11.1947 -11.1625 -11.1625 -11.1404 -11.1404 -11.0978 -11.0978 -11.0767 -11.0767 -8.0606 -8.0606 -7.8720 -7.8720 -7.4097 -7.4097 -7.1855 -7.1855 -6.7477 -6.7477 -6.7070 -6.7070 -0.2357 -0.2357 -0.1852 -0.1852 0.4560 0.4560 0.7339 0.7339 5.0477 5.0477 5.1811 5.1811 5.4268 5.4268 5.5474 5.5474 5.8042 5.8042 5.9448 5.9448 6.1360 6.1360 6.3571 6.3571 6.6215 6.6215 6.7489 6.7489 7.7504 7.7504 7.7680 7.7680 8.6935 8.6935 8.7783 8.7783 8.9757 8.9757 9.0754 9.0754 9.5603 9.5603 9.6031 9.6031 10.4493 10.4493 11.2262 11.2262 11.6469 11.6469 12.0807 12.0807 13.9077 13.9077 14.2513 14.2513 15.1522 15.1522 15.5171 15.5171 15.5833 15.5833 15.9000 15.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 6196 PWs) bands (ev): -14.2431 -14.2431 -14.2384 -14.2384 -14.2310 -14.2310 -14.2178 -14.2178 -14.1113 -14.1113 -14.1110 -14.1110 -14.0797 -14.0797 -14.0791 -14.0791 -11.3508 -11.3508 -11.3369 -11.3369 -11.3187 -11.3187 -11.2853 -11.2853 -11.2286 -11.2286 -11.2267 -11.2267 -11.2075 -11.2075 -11.1949 -11.1949 -11.1461 -11.1461 -11.1222 -11.1222 -11.0961 -11.0961 -11.0536 -11.0536 -8.4376 -8.4376 -7.6724 -7.6724 -7.6712 -7.6712 -6.7958 -6.7958 -6.6407 -6.6407 -6.6398 -6.6398 -0.5238 -0.5238 -0.1100 -0.1100 -0.1096 -0.1096 1.4001 1.4001 4.6466 4.6466 4.9548 4.9548 4.9759 4.9759 5.4248 5.4248 5.7425 5.7425 5.8531 5.8531 6.1081 6.1081 7.0858 7.0858 7.1719 7.1719 7.9863 7.9863 7.9891 7.9891 8.1720 8.1720 8.3086 8.3086 8.6734 8.6734 8.7433 8.7433 9.1149 9.1149 9.2510 9.2510 9.2606 9.2606 9.4798 9.4798 11.5799 11.5799 12.1902 12.1902 12.4857 12.4857 13.5206 13.5206 14.3805 14.3805 14.7943 14.7943 15.0799 15.0799 15.5998 15.5998 16.0231 16.0231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 6181 PWs) bands (ev): -14.2444 -14.2444 -14.2357 -14.2357 -14.2283 -14.2283 -14.2193 -14.2193 -14.1075 -14.1075 -14.1070 -14.1070 -14.0848 -14.0848 -14.0843 -14.0843 -11.3367 -11.3367 -11.3296 -11.3296 -11.2999 -11.2999 -11.2837 -11.2837 -11.2467 -11.2467 -11.2381 -11.2381 -11.2061 -11.2061 -11.1958 -11.1958 -11.1646 -11.1646 -11.1178 -11.1178 -11.0985 -11.0985 -11.0675 -11.0675 -8.2026 -8.2026 -7.9006 -7.9006 -7.3719 -7.3719 -6.9764 -6.9764 -6.7851 -6.7851 -6.7124 -6.7124 -0.5429 -0.5429 -0.0536 -0.0536 0.3997 0.3997 0.9639 0.9639 4.7524 4.7524 4.8852 4.8852 5.1869 5.1869 5.7121 5.7121 5.8419 5.8419 5.8665 5.8665 6.3635 6.3635 6.7186 6.7186 6.9578 6.9578 7.0357 7.0357 7.7343 7.7343 7.9321 7.9321 8.3995 8.3995 8.5593 8.5593 9.0188 9.0188 9.1970 9.1970 9.4268 9.4268 9.6758 9.6758 9.8925 9.8925 11.0737 11.0737 11.9223 11.9223 12.4066 12.4066 13.6924 13.6924 14.5120 14.5120 14.8714 14.8714 15.4254 15.4254 15.7267 15.7267 15.9389 15.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9558 0.9558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 6187 PWs) bands (ev): -14.2477 -14.2477 -14.2344 -14.2344 -14.2281 -14.2281 -14.2164 -14.2164 -14.1052 -14.1052 -14.1050 -14.1050 -14.0880 -14.0880 -14.0878 -14.0878 -11.3415 -11.3415 -11.3383 -11.3383 -11.2917 -11.2917 -11.2711 -11.2711 -11.2500 -11.2500 -11.2459 -11.2459 -11.2040 -11.2040 -11.1857 -11.1857 -11.1796 -11.1796 -11.1142 -11.1142 -11.0971 -11.0971 -11.0750 -11.0750 -7.9758 -7.9758 -7.7779 -7.7779 -7.4305 -7.4305 -7.1694 -7.1694 -6.8527 -6.8527 -6.8338 -6.8338 -0.6215 -0.6215 0.2655 0.2655 0.5397 0.5397 0.8012 0.8012 4.5190 4.5190 5.2428 5.2428 5.4741 5.4741 5.7230 5.7230 5.9114 5.9114 6.0115 6.0115 6.2245 6.2245 6.5570 6.5570 6.6214 6.6214 6.7595 6.7595 7.5586 7.5586 7.8029 7.8029 8.2747 8.2747 8.3450 8.3450 9.1914 9.1914 9.2848 9.2848 9.4287 9.4287 9.8688 9.8688 10.3760 10.3760 11.3057 11.3057 11.4032 11.4032 11.9506 11.9506 13.9666 13.9666 14.7304 14.7304 15.2462 15.2462 15.5680 15.5680 15.6228 15.6228 15.9926 15.9926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 6166 PWs) bands (ev): -14.2530 -14.2530 -14.2318 -14.2318 -14.2303 -14.2303 -14.2119 -14.2119 -14.1069 -14.1069 -14.1069 -14.1069 -14.0873 -14.0873 -14.0873 -14.0873 -11.3596 -11.3596 -11.3587 -11.3587 -11.2886 -11.2886 -11.2579 -11.2579 -11.2487 -11.2487 -11.2480 -11.2480 -11.2229 -11.2229 -11.1734 -11.1734 -11.1722 -11.1722 -11.1024 -11.1024 -11.0856 -11.0856 -11.0741 -11.0741 -7.7560 -7.7560 -7.5290 -7.5290 -7.5274 -7.5274 -7.1369 -7.1369 -7.1338 -7.1338 -7.0470 -7.0470 -0.8632 -0.8632 0.6756 0.6756 0.6758 0.6758 0.8568 0.8568 4.0053 4.0053 5.4810 5.4810 5.7523 5.7523 5.7930 5.7930 5.9793 5.9793 6.0842 6.0842 6.1133 6.1133 6.4462 6.4462 6.5208 6.5208 7.2844 7.2844 7.2912 7.2912 7.7794 7.7794 7.7801 7.7801 7.8831 7.8831 9.3232 9.3232 9.3836 9.3836 9.4176 9.4176 10.1041 10.1041 10.5146 10.5146 10.9955 10.9955 11.4358 11.4358 11.6203 11.6203 14.1721 14.1721 15.0802 15.0802 15.6088 15.6088 15.6601 15.6601 15.6888 15.6888 16.1956 16.1956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7176 ev ! total energy = -813.22593344 Ry Harris-Foulkes estimate = -813.22593344 Ry estimated scf accuracy < 9.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -244.69735059 Ry hartree contribution = 186.67198025 Ry xc contribution = -173.66742695 Ry ewald contribution = -581.53305906 Ry smearing contrib. (-TS) = -0.00007709 Ry convergence has been achieved in 12 iterations Writing output data file Bi2O3.save init_run : 1.35s CPU 1.46s WALL ( 1 calls) electrons : 42.65s CPU 44.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 0.91s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 35.47s CPU 35.86s WALL ( 12 calls) sum_band : 5.82s CPU 6.36s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.09s WALL ( 13 calls) newd : 1.23s CPU 1.86s WALL ( 13 calls) mix_rho : 0.06s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.09s WALL ( 250 calls) cegterg : 34.34s CPU 34.69s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.66s WALL ( 120 calls) addusdens : 0.81s CPU 1.30s WALL ( 12 calls) Called by *egterg: h_psi : 19.67s CPU 19.87s WALL ( 521 calls) s_psi : 1.56s CPU 1.57s WALL ( 521 calls) g_psi : 0.03s CPU 0.04s WALL ( 391 calls) cdiaghg : 9.50s CPU 9.65s WALL ( 511 calls) cegterg:over : 1.45s CPU 1.42s WALL ( 391 calls) cegterg:upda : 1.15s CPU 1.17s WALL ( 391 calls) cegterg:last : 0.44s CPU 0.47s WALL ( 120 calls) cdiaghg:chol : 0.58s CPU 0.59s WALL ( 511 calls) cdiaghg:inve : 0.41s CPU 0.43s WALL ( 511 calls) cdiaghg:para : 0.77s CPU 0.78s WALL ( 1022 calls) Called by h_psi: h_psi:vloc : 16.18s CPU 16.31s WALL ( 521 calls) h_psi:vnl : 3.40s CPU 3.47s WALL ( 521 calls) add_vuspsi : 1.76s CPU 1.76s WALL ( 521 calls) General routines calbec : 2.29s CPU 2.38s WALL ( 641 calls) fft : 0.29s CPU 0.28s WALL ( 387 calls) ffts : 0.01s CPU 0.02s WALL ( 100 calls) fftw : 17.94s CPU 18.10s WALL ( 167336 calls) interpolate : 0.06s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 6.30s CPU 6.22s WALL ( 167823 calls) PWSCF : 46.57s CPU 48.88s WALL This run was terminated on: 14:24:11 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=