Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 8: 9 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 85 47 13 3525 1482 227 Max 86 48 14 3528 1498 234 Sum 3061 1725 497 126923 53643 8289 bravais-lattice index = 14 lattice parameter (alat) = 10.8281 a.u. unit-cell volume = 1269.5809 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 10.828130 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 126923 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 53643 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 384, 86) NL pseudopotentials 0.73 Mb ( 192, 248) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3527) G-vector shells 0.01 Mb ( 664) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.02 Mb ( 384, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.65 Mb ( 248, 2, 86) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 71.98025, renormalised to 72.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 34.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 6.9 secs total energy = -397.89032830 Ry Harris-Foulkes estimate = -399.58954787 Ry estimated scf accuracy < 2.36775534 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.7 total cpu time spent up to now is 11.3 secs total energy = -398.23228701 Ry Harris-Foulkes estimate = -399.55331662 Ry estimated scf accuracy < 2.69158622 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 4.1 total cpu time spent up to now is 14.5 secs total energy = -398.90824670 Ry Harris-Foulkes estimate = -398.92704608 Ry estimated scf accuracy < 0.05889494 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-05, avg # of iterations = 7.9 total cpu time spent up to now is 19.3 secs total energy = -398.92857919 Ry Harris-Foulkes estimate = -398.92966039 Ry estimated scf accuracy < 0.00285904 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-06, avg # of iterations = 8.6 total cpu time spent up to now is 25.2 secs total energy = -398.92952250 Ry Harris-Foulkes estimate = -398.92970588 Ry estimated scf accuracy < 0.00046010 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-07, avg # of iterations = 7.3 total cpu time spent up to now is 29.1 secs total energy = -398.92958139 Ry Harris-Foulkes estimate = -398.92959335 Ry estimated scf accuracy < 0.00002865 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 4.8 total cpu time spent up to now is 33.2 secs total energy = -398.92959733 Ry Harris-Foulkes estimate = -398.92959833 Ry estimated scf accuracy < 0.00000195 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 4.0 total cpu time spent up to now is 36.9 secs total energy = -398.92959789 Ry Harris-Foulkes estimate = -398.92959832 Ry estimated scf accuracy < 0.00000074 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 3.1 total cpu time spent up to now is 39.5 secs total energy = -398.92959800 Ry Harris-Foulkes estimate = -398.92959801 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-11, avg # of iterations = 5.1 total cpu time spent up to now is 44.1 secs total energy = -398.92959805 Ry Harris-Foulkes estimate = -398.92959806 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-11, avg # of iterations = 1.2 total cpu time spent up to now is 46.3 secs total energy = -398.92959804 Ry Harris-Foulkes estimate = -398.92959805 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 4.2 total cpu time spent up to now is 49.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6667 PWs) bands (ev): -33.1903 -33.1903 -33.1707 -33.1707 -33.1707 -33.1707 -33.1707 -33.1707 -15.2895 -15.2895 -14.6483 -14.6483 -14.6483 -14.6483 -14.5406 -14.5406 -14.4189 -14.4189 -14.3123 -14.3123 -14.2926 -14.2926 -14.2926 -14.2926 -14.2075 -14.2075 -14.2075 -14.2075 -14.1629 -14.1629 -14.1629 -14.1629 -11.9898 -11.9898 -10.5645 -10.5645 -2.3377 -2.3377 -2.3368 -2.3368 -2.3368 -2.3368 -0.9635 -0.9635 -0.9635 -0.9635 -0.9488 -0.9488 1.4639 1.4639 3.7113 3.7113 3.7113 3.7113 3.7129 3.7129 4.0377 4.0377 4.0377 4.0377 4.3915 4.3915 4.5615 4.5615 4.5615 4.5615 6.2175 6.2175 6.2276 6.2276 6.2276 6.2276 9.1108 9.1108 10.0169 10.0169 10.0169 10.0169 10.0670 10.0670 10.0714 10.0714 10.0714 10.0714 10.7698 10.7732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.2500 ( 6719 PWs) bands (ev): -33.1874 -33.1874 -33.1736 -33.1736 -33.1707 -33.1707 -33.1707 -33.1707 -15.1993 -15.1993 -14.7112 -14.7112 -14.6382 -14.6382 -14.5760 -14.5760 -14.4189 -14.4189 -14.3627 -14.3627 -14.2915 -14.2915 -14.2841 -14.2841 -14.2152 -14.2152 -14.2095 -14.2095 -14.1901 -14.1901 -14.1728 -14.1728 -11.7390 -11.7390 -10.7492 -10.7492 -2.1874 -2.1874 -2.1792 -2.1792 -2.1788 -2.1788 -1.2614 -1.2614 -1.1808 -1.1808 -1.1729 -1.1729 1.9085 1.9085 3.5346 3.5346 3.9362 3.9362 3.9363 3.9363 4.1070 4.1070 4.1890 4.1890 4.3240 4.3240 4.4762 4.4762 4.7601 4.7601 5.9058 5.9058 5.9877 5.9877 5.9928 5.9928 8.9892 8.9892 9.8081 9.8081 9.8090 9.8090 9.8341 9.8341 9.9163 9.9163 10.0609 10.0609 10.1559 10.1559 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 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 0.0000-0.5000 ( 6696 PWs) bands (ev): -33.1805 -33.1805 -33.1805 -33.1805 -33.1707 -33.1707 -33.1707 -33.1707 -14.9597 -14.9597 -14.9597 -14.9597 -14.6134 -14.6134 -14.6134 -14.6134 -14.4107 -14.4107 -14.4107 -14.4107 -14.2750 -14.2750 -14.2750 -14.2750 -14.2219 -14.2219 -14.2219 -14.2219 -14.1917 -14.1917 -14.1917 -14.1917 -11.2155 -11.2155 -11.2155 -11.2155 -1.8960 -1.8960 -1.8960 -1.8960 -1.7846 -1.7846 -1.7846 -1.7846 -1.5167 -1.5167 -1.5167 -1.5167 2.7967 2.7967 2.7967 2.7967 4.2084 4.2084 4.2084 4.2084 4.2837 4.2837 4.2837 4.2837 4.3411 4.3411 4.3411 4.3411 5.3024 5.3024 5.3024 5.3024 5.7120 5.7120 5.7120 5.7120 9.0352 9.0352 9.0352 9.0352 9.5573 9.5573 9.5573 9.5573 9.7470 9.7470 9.7470 9.7470 10.4223 10.4223 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 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 0.2500 0.2500 ( 6673 PWs) bands (ev): -33.1850 -33.1850 -33.1741 -33.1741 -33.1722 -33.1722 -33.1711 -33.1711 -15.1335 -15.1335 -14.7773 -14.7773 -14.6399 -14.6399 -14.5873 -14.5873 -14.4202 -14.4202 -14.3787 -14.3787 -14.2988 -14.2988 -14.2667 -14.2667 -14.2213 -14.2213 -14.2140 -14.2140 -14.1963 -14.1963 -14.1756 -14.1756 -11.5751 -11.5751 -10.8806 -10.8806 -2.3010 -2.3010 -2.0729 -2.0729 -1.8296 -1.8296 -1.6418 -1.6418 -1.3037 -1.3037 -1.0591 -1.0591 2.1222 2.1222 3.3722 3.3722 3.7855 3.7855 4.0681 4.0681 4.1962 4.1962 4.2925 4.2925 4.4379 4.4379 4.5729 4.5729 4.9136 4.9136 5.5518 5.5518 5.8839 5.8839 6.0320 6.0320 8.7324 8.7324 9.0311 9.0311 9.7424 9.7424 9.8014 9.8014 9.8974 9.8974 9.9756 9.9756 10.4106 10.4106 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 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 0.2500-0.5000 ( 6666 PWs) bands (ev): -33.1793 -33.1793 -33.1793 -33.1793 -33.1719 -33.1719 -33.1719 -33.1719 -14.9690 -14.9690 -14.9552 -14.9552 -14.6292 -14.6292 -14.6021 -14.6021 -14.4199 -14.4199 -14.3978 -14.3978 -14.2895 -14.2895 -14.2509 -14.2509 -14.2284 -14.2284 -14.2261 -14.2261 -14.1923 -14.1923 -14.1879 -14.1879 -11.2133 -11.2133 -11.2119 -11.2119 -2.1437 -2.1437 -2.1414 -2.1414 -1.6777 -1.6777 -1.6742 -1.6742 -1.3174 -1.3174 -1.3114 -1.3114 2.7216 2.7216 2.7239 2.7239 4.0123 4.0123 4.0150 4.0150 4.3420 4.3420 4.3432 4.3432 4.4958 4.4958 4.4964 4.4964 5.3873 5.3873 5.3916 5.3916 5.7626 5.7626 5.7642 5.7642 8.4811 8.4811 8.4819 8.4819 9.6410 9.6410 9.6418 9.6418 10.0459 10.0460 10.0498 10.0498 10.2471 10.2498 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 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 = 0.0000-0.5000-0.5000 ( 6728 PWs) bands (ev): -33.1775 -33.1775 -33.1775 -33.1775 -33.1737 -33.1737 -33.1737 -33.1737 -14.9651 -14.9651 -14.9651 -14.9651 -14.6172 -14.6172 -14.6172 -14.6172 -14.4107 -14.4107 -14.4107 -14.4107 -14.2634 -14.2634 -14.2634 -14.2634 -14.2325 -14.2325 -14.2325 -14.2325 -14.1879 -14.1879 -14.1879 -14.1879 -11.2098 -11.2098 -11.2098 -11.2098 -2.2667 -2.2667 -2.2667 -2.2667 -1.6460 -1.6460 -1.6460 -1.6460 -1.1539 -1.1539 -1.1539 -1.1539 2.6484 2.6484 2.6484 2.6484 3.9079 3.9079 3.9079 3.9079 4.3840 4.3840 4.3840 4.3840 4.5739 4.5739 4.5739 4.5739 5.5228 5.5228 5.5228 5.5228 5.7955 5.7955 5.7955 5.7955 8.0546 8.0546 8.0546 8.0546 9.6133 9.6133 9.6133 9.6133 10.2837 10.2837 10.2837 10.2838 10.4662 10.4662 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 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 = 0.2500 0.2500 0.2500 ( 6658 PWs) bands (ev): -33.1832 -33.1832 -33.1747 -33.1747 -33.1722 -33.1722 -33.1722 -33.1722 -15.1379 -15.1379 -14.7736 -14.7736 -14.6461 -14.6461 -14.5885 -14.5885 -14.4173 -14.4173 -14.3828 -14.3828 -14.3003 -14.3003 -14.2568 -14.2568 -14.2228 -14.2228 -14.2207 -14.2207 -14.1923 -14.1923 -14.1745 -14.1745 -11.5689 -11.5689 -10.8826 -10.8826 -2.1835 -2.1835 -2.1821 -2.1821 -1.8754 -1.8754 -1.5567 -1.5567 -1.2274 -1.2274 -1.2159 -1.2159 2.3282 2.3282 3.1968 3.1968 4.0171 4.0171 4.0176 4.0176 4.2015 4.2015 4.2071 4.2071 4.6813 4.6813 4.6851 4.6851 4.9117 4.9117 5.6530 5.6530 5.7620 5.7620 5.7657 5.7657 8.6252 8.6252 9.0460 9.0460 9.0460 9.0460 9.3353 9.3353 9.6256 9.6256 9.6304 9.6304 10.7465 10.7465 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 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 = 0.2500 0.2500-0.5000 ( 6694 PWs) bands (ev): -33.1801 -33.1801 -33.1771 -33.1771 -33.1729 -33.1729 -33.1722 -33.1722 -15.1415 -15.1415 -14.7772 -14.7772 -14.6404 -14.6404 -14.5957 -14.5957 -14.4130 -14.4130 -14.3916 -14.3916 -14.2885 -14.2885 -14.2489 -14.2489 -14.2304 -14.2304 -14.2216 -14.2216 -14.1863 -14.1863 -14.1836 -14.1836 -11.5623 -11.5623 -10.8851 -10.8851 -2.1906 -2.1906 -2.0609 -2.0609 -2.0089 -2.0089 -1.4378 -1.4378 -1.3129 -1.3129 -1.2577 -1.2577 2.6149 2.6149 2.9622 2.9622 4.0463 4.0463 4.1251 4.1251 4.1702 4.1702 4.3559 4.3559 4.7600 4.7600 4.8763 4.8763 4.8985 4.8985 5.4250 5.4250 5.6459 5.6459 5.8083 5.8083 8.2485 8.2485 8.6801 8.6801 8.7726 8.7726 9.2994 9.2994 9.5216 9.5216 9.5482 9.5482 10.6655 10.6655 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 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 = 0.2500-0.5000-0.5000 ( 6696 PWs) bands (ev): -33.1801 -33.1801 -33.1748 -33.1748 -33.1737 -33.1737 -33.1737 -33.1737 -15.2115 -15.2115 -14.7143 -14.7143 -14.6397 -14.6397 -14.5955 -14.5955 -14.4014 -14.4014 -14.3891 -14.3891 -14.2662 -14.2662 -14.2540 -14.2540 -14.2345 -14.2345 -14.2189 -14.2189 -14.1808 -14.1808 -14.1807 -14.1807 -11.7183 -11.7183 -10.7529 -10.7529 -2.1989 -2.1989 -2.1981 -2.1981 -1.9611 -1.9611 -1.4224 -1.4224 -1.2519 -1.2519 -1.2437 -1.2437 2.6011 2.6011 3.2218 3.2218 4.0545 4.0545 4.1273 4.1273 4.1449 4.1449 4.1507 4.1507 4.9691 4.9691 5.1293 5.1293 5.1418 5.1418 5.3875 5.3875 5.5261 5.5261 5.5283 5.5283 8.0619 8.0619 8.0638 8.0638 8.8117 8.8117 9.1698 9.1698 9.1731 9.1731 9.3994 9.3994 10.9123 10.9128 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 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 =-0.5000-0.5000-0.5000 ( 6704 PWs) bands (ev): -33.1812 -33.1812 -33.1737 -33.1737 -33.1737 -33.1737 -33.1737 -33.1737 -15.3054 -15.3054 -14.6509 -14.6509 -14.6509 -14.6509 -14.5800 -14.5800 -14.3965 -14.3965 -14.3555 -14.3555 -14.2537 -14.2537 -14.2537 -14.2537 -14.2086 -14.2086 -14.2086 -14.2086 -14.1740 -14.1740 -14.1740 -14.1740 -11.9603 -11.9603 -10.5706 -10.5706 -2.1163 -2.1163 -2.1155 -2.1155 -2.1155 -2.1155 -1.3612 -1.3612 -1.3612 -1.3612 -1.3437 -1.3437 2.7237 2.7237 3.9103 3.9103 3.9638 3.9638 3.9638 3.9638 4.5102 4.5102 4.5256 4.5256 4.5256 4.5256 5.1444 5.1444 5.1444 5.1444 5.1456 5.1456 5.4453 5.4453 5.4453 5.4453 7.9838 7.9838 7.9839 7.9839 7.9839 7.9839 8.9293 8.9293 8.9301 8.9301 8.9301 8.9301 11.5076 11.5091 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 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 7.3407 ev ! total energy = -398.92959805 Ry Harris-Foulkes estimate = -398.92959805 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -175.91774722 Ry hartree contribution = 113.23885751 Ry xc contribution = -85.79493697 Ry ewald contribution = -250.45577136 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CaC2.save init_run : 1.46s CPU 1.77s WALL ( 1 calls) electrons : 44.55s CPU 46.74s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.20s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 39.12s CPU 40.11s WALL ( 12 calls) sum_band : 4.33s CPU 4.72s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.08s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 0.97s CPU 1.40s WALL ( 13 calls) mix_rho : 0.07s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 250 calls) cegterg : 37.85s CPU 38.30s WALL ( 121 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.67s WALL ( 120 calls) addusdens : 0.41s CPU 0.76s WALL ( 12 calls) Called by *egterg: h_psi : 19.88s CPU 20.14s WALL ( 741 calls) s_psi : 1.88s CPU 1.89s WALL ( 741 calls) g_psi : 0.05s CPU 0.05s WALL ( 610 calls) cdiaghg : 12.35s CPU 12.51s WALL ( 731 calls) cegterg:over : 1.63s CPU 1.64s WALL ( 610 calls) cegterg:upda : 1.62s CPU 1.61s WALL ( 610 calls) cegterg:last : 0.38s CPU 0.39s WALL ( 122 calls) cdiaghg:chol : 0.66s CPU 0.75s WALL ( 731 calls) cdiaghg:inve : 0.54s CPU 0.54s WALL ( 731 calls) cdiaghg:para : 1.10s CPU 1.00s WALL ( 1462 calls) Called by h_psi: h_psi:vloc : 16.07s CPU 16.33s WALL ( 741 calls) h_psi:vnl : 3.70s CPU 3.73s WALL ( 741 calls) add_vuspsi : 1.91s CPU 1.92s WALL ( 741 calls) General routines calbec : 2.34s CPU 2.36s WALL ( 861 calls) fft : 0.18s CPU 0.19s WALL ( 387 calls) ffts : 0.03s CPU 0.02s WALL ( 100 calls) fftw : 17.14s CPU 17.49s WALL ( 153508 calls) interpolate : 0.09s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 6.78s CPU 6.94s WALL ( 153995 calls) PWSCF : 48.24s CPU 51.96s WALL This run was terminated on: 16: 9: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=