Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:18:35 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 35 9 2651 1321 193 Max 56 36 10 2658 1335 202 Sum 4001 2537 717 191063 95577 14243 bravais-lattice index = 14 lattice parameter (alat) = 12.6045 a.u. unit-cell volume = 2002.5068 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 12.604472 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 F 7.00 18.99840 F( 1.00) 48 Sym. Ops., with inversion, found (24 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 ) ( 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 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 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 =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 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 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) 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 ) ( -0.5000000 ) 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 ) ( -0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 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 =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 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 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 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 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -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 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -0.5000000 ) 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 ) ( -0.5000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 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 =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -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 ) ( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( -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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -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 =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 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 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) 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 ) ( -0.5000000 ) 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 ) ( -0.5000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 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 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 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 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) 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: 191063 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 95577 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 340, 68) NL pseudopotentials 0.29 Mb ( 170, 112) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2654) G-vector shells 0.01 Mb ( 710) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 340, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.23 Mb ( 112, 2, 68) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Starting wfc are 64 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.2 secs per-process dynamical memory: 17.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 1.4 total cpu time spent up to now is 5.0 secs total energy = -387.38612374 Ry Harris-Foulkes estimate = -387.44116969 Ry estimated scf accuracy < 0.11682618 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 1.9 total cpu time spent up to now is 6.8 secs total energy = -387.17656227 Ry Harris-Foulkes estimate = -387.82198174 Ry estimated scf accuracy < 15.17219107 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 8.8 secs total energy = -387.42871872 Ry Harris-Foulkes estimate = -387.57802590 Ry estimated scf accuracy < 2.18472275 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 10.4 secs total energy = -387.43842451 Ry Harris-Foulkes estimate = -387.44087538 Ry estimated scf accuracy < 0.40484918 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.1 secs total energy = -387.43998970 Ry Harris-Foulkes estimate = -387.43862773 Ry estimated scf accuracy < 0.25030429 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 13.8 secs total energy = -387.41551432 Ry Harris-Foulkes estimate = -387.44015026 Ry estimated scf accuracy < 0.19545904 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.5 secs total energy = -387.42123187 Ry Harris-Foulkes estimate = -387.44204011 Ry estimated scf accuracy < 1.96780766 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 17.1 secs total energy = -387.43430077 Ry Harris-Foulkes estimate = -387.44069045 Ry estimated scf accuracy < 0.50662029 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 18.8 secs total energy = -387.43121747 Ry Harris-Foulkes estimate = -387.43565891 Ry estimated scf accuracy < 0.50469780 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 20.5 secs total energy = -387.43199332 Ry Harris-Foulkes estimate = -387.43279096 Ry estimated scf accuracy < 0.07578125 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 22.1 secs total energy = -387.43241795 Ry Harris-Foulkes estimate = -387.43264439 Ry estimated scf accuracy < 0.02181311 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-05, avg # of iterations = 1.0 total cpu time spent up to now is 23.8 secs total energy = -387.43252152 Ry Harris-Foulkes estimate = -387.43252808 Ry estimated scf accuracy < 0.00028229 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-07, avg # of iterations = 1.6 total cpu time spent up to now is 25.6 secs total energy = -387.43253078 Ry Harris-Foulkes estimate = -387.43253196 Ry estimated scf accuracy < 0.00018508 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 1.0 total cpu time spent up to now is 27.3 secs total energy = -387.43252180 Ry Harris-Foulkes estimate = -387.43253086 Ry estimated scf accuracy < 0.00020292 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 1.0 total cpu time spent up to now is 28.9 secs total energy = -387.43252684 Ry Harris-Foulkes estimate = -387.43252658 Ry estimated scf accuracy < 0.00000746 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 30.6 secs total energy = -387.43252678 Ry Harris-Foulkes estimate = -387.43252693 Ry estimated scf accuracy < 0.00002081 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 32.3 secs total energy = -387.43252659 Ry Harris-Foulkes estimate = -387.43252680 Ry estimated scf accuracy < 0.00001616 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 34.0 secs total energy = -387.43252663 Ry Harris-Foulkes estimate = -387.43252667 Ry estimated scf accuracy < 0.00000433 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-09, avg # of iterations = 1.0 total cpu time spent up to now is 35.6 secs total energy = -387.43252665 Ry Harris-Foulkes estimate = -387.43252665 Ry estimated scf accuracy < 0.00000007 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 1.0 total cpu time spent up to now is 37.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11981 PWs) bands (ev): -27.6288 -27.6288 -27.6063 -27.6063 -27.6063 -27.6063 -27.5938 -27.5938 -27.5831 -27.5831 -27.5740 -27.5740 -27.5740 -27.5740 -27.5740 -27.5740 -9.0824 -9.0824 -9.0824 -9.0824 -9.0300 -9.0300 -8.9706 -8.9706 -8.9661 -8.9661 -8.9661 -8.9661 -8.8981 -8.8981 -8.8422 -8.8422 -8.8422 -8.8422 -8.7701 -8.7701 -8.7516 -8.7516 -8.7516 -8.7516 -8.7135 -8.7135 -8.7126 -8.7126 -8.7126 -8.7126 -8.7011 -8.7011 -8.7011 -8.7011 -8.6998 -8.6998 -8.6930 -8.6930 -8.6679 -8.6679 -8.6679 -8.6679 -8.6401 -8.6401 -8.6162 -8.6162 -8.6162 -8.6162 0.7181 0.7181 4.1590 4.1591 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 0.9984 0.9984 0.9937 0.9937 0.9937 0.9937 0.9056 0.9056 0.8997 0.8997 0.8997 0.8997 0.7942 0.7942 0.7942 0.7942 0.7773 0.7773 0.6791 0.6791 0.2512 0.2512 0.2512 0.2512 0.0416 0.0416 0.0074 0.0074 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 11932 PWs) bands (ev): -27.6247 -27.6247 -27.6081 -27.6081 -27.6028 -27.6028 -27.5944 -27.5944 -27.5843 -27.5843 -27.5781 -27.5781 -27.5740 -27.5740 -27.5740 -27.5740 -9.0873 -9.0873 -9.0683 -9.0683 -8.9998 -8.9998 -8.9649 -8.9649 -8.9596 -8.9596 -8.9268 -8.9268 -8.9029 -8.9029 -8.8644 -8.8644 -8.8199 -8.8199 -8.7583 -8.7583 -8.7552 -8.7552 -8.7432 -8.7432 -8.7401 -8.7401 -8.7273 -8.7273 -8.7184 -8.7184 -8.7154 -8.7154 -8.7109 -8.7109 -8.7021 -8.7021 -8.6873 -8.6873 -8.6688 -8.6688 -8.6688 -8.6688 -8.6617 -8.6617 -8.6324 -8.6324 -8.6194 -8.6194 0.9704 0.9704 2.8152 2.8152 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 0.9961 0.9961 0.9951 0.9951 0.9884 0.9884 0.9854 0.9854 0.9635 0.9635 0.9320 0.9320 0.9170 0.9170 0.8879 0.8879 0.8052 0.8052 0.5830 0.5830 0.2644 0.2644 0.2630 0.2630 0.1756 0.1756 0.0241 0.0241 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 11948 PWs) bands (ev): -27.6154 -27.6154 -27.6154 -27.6154 -27.5960 -27.5960 -27.5960 -27.5960 -27.5847 -27.5847 -27.5847 -27.5847 -27.5740 -27.5740 -27.5740 -27.5740 -9.0828 -9.0828 -9.0828 -9.0828 -8.9577 -8.9577 -8.9577 -8.9577 -8.9052 -8.9052 -8.9052 -8.9052 -8.8550 -8.8550 -8.8550 -8.8550 -8.8238 -8.8238 -8.8238 -8.8238 -8.7633 -8.7633 -8.7633 -8.7633 -8.7562 -8.7562 -8.7562 -8.7562 -8.7400 -8.7400 -8.7400 -8.7400 -8.7023 -8.7023 -8.7023 -8.7023 -8.6779 -8.6779 -8.6779 -8.6779 -8.6644 -8.6644 -8.6644 -8.6644 -8.6274 -8.6274 -8.6274 -8.6274 1.6942 1.6942 1.6942 1.6942 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 0.9973 0.9973 0.9973 0.9973 0.9955 0.9955 0.9955 0.9955 0.9853 0.9853 0.9853 0.9853 0.8080 0.8080 0.8080 0.8080 0.4111 0.4111 0.4111 0.4111 0.2063 0.2063 0.2063 0.2063 0.0168 0.0168 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 11972 PWs) bands (ev): -27.6207 -27.6207 -27.6062 -27.6062 -27.6025 -27.6025 -27.5946 -27.5946 -27.5857 -27.5857 -27.5796 -27.5796 -27.5771 -27.5771 -27.5740 -27.5740 -9.0866 -9.0866 -9.0315 -9.0315 -9.0007 -9.0007 -8.9539 -8.9539 -8.9328 -8.9328 -8.9192 -8.9192 -8.9060 -8.9060 -8.8547 -8.8547 -8.8187 -8.8187 -8.7791 -8.7791 -8.7525 -8.7525 -8.7475 -8.7475 -8.7408 -8.7408 -8.7336 -8.7336 -8.7247 -8.7247 -8.7145 -8.7145 -8.7095 -8.7095 -8.6981 -8.6981 -8.6978 -8.6978 -8.6892 -8.6892 -8.6723 -8.6723 -8.6634 -8.6634 -8.6565 -8.6565 -8.6279 -8.6279 1.2168 1.2168 3.0264 3.0268 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 0.9992 0.9992 0.9941 0.9941 0.9915 0.9915 0.9861 0.9861 0.9767 0.9767 0.9562 0.9562 0.9116 0.9116 0.8772 0.8772 0.7557 0.7557 0.7507 0.7507 0.6161 0.6161 0.3161 0.3161 0.1945 0.1945 0.1267 0.1267 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 11946 PWs) bands (ev): -27.6133 -27.6133 -27.6105 -27.6105 -27.5980 -27.5980 -27.5935 -27.5935 -27.5881 -27.5881 -27.5849 -27.5849 -27.5781 -27.5781 -27.5740 -27.5740 -9.0922 -9.0922 -9.0269 -9.0269 -8.9447 -8.9447 -8.9326 -8.9326 -8.9197 -8.9197 -8.8994 -8.8994 -8.8638 -8.8638 -8.8417 -8.8417 -8.8295 -8.8295 -8.8162 -8.8162 -8.7928 -8.7928 -8.7741 -8.7741 -8.7642 -8.7642 -8.7406 -8.7406 -8.7316 -8.7316 -8.7202 -8.7202 -8.7038 -8.7038 -8.7031 -8.7031 -8.6995 -8.6995 -8.6898 -8.6898 -8.6825 -8.6825 -8.6649 -8.6649 -8.6533 -8.6533 -8.6325 -8.6325 1.9250 1.9250 1.9264 1.9264 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 0.9999 0.9999 0.9997 0.9997 0.9988 0.9988 0.9975 0.9975 0.9859 0.9859 0.9730 0.9730 0.9400 0.9400 0.8245 0.8245 0.8165 0.8165 0.7739 0.7739 0.6266 0.6266 0.4943 0.4943 0.2120 0.2120 0.1025 0.1025 0.0243 0.0243 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 11920 PWs) bands (ev): -27.6102 -27.6102 -27.6010 -27.6010 -27.6010 -27.6010 -27.5961 -27.5961 -27.5882 -27.5882 -27.5850 -27.5850 -27.5850 -27.5850 -27.5740 -27.5740 -9.1004 -9.1004 -8.9317 -8.9317 -8.9296 -8.9296 -8.9096 -8.9096 -8.8905 -8.8905 -8.8897 -8.8897 -8.8863 -8.8863 -8.8819 -8.8819 -8.8515 -8.8515 -8.8090 -8.8090 -8.7936 -8.7936 -8.7912 -8.7912 -8.7597 -8.7597 -8.7399 -8.7399 -8.7389 -8.7389 -8.7336 -8.7336 -8.7282 -8.7282 -8.7175 -8.7175 -8.7073 -8.7073 -8.6918 -8.6918 -8.6883 -8.6883 -8.6604 -8.6604 -8.6584 -8.6584 -8.6380 -8.6380 2.5938 2.5950 2.5965 2.5993 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 0.9999 0.9999 0.9997 0.9997 0.9997 0.9997 0.9965 0.9965 0.9852 0.9852 0.9841 0.9841 0.9767 0.9767 0.9658 0.9658 0.9277 0.9277 0.8584 0.8584 0.6597 0.6597 0.6005 0.6005 0.1624 0.1624 0.1430 0.1430 0.0359 0.0359 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 11983 PWs) bands (ev): -27.6167 -27.6167 -27.6027 -27.6027 -27.6027 -27.6027 -27.5955 -27.5955 -27.5868 -27.5868 -27.5796 -27.5796 -27.5796 -27.5796 -27.5769 -27.5769 -9.0393 -9.0393 -9.0385 -9.0385 -9.0080 -9.0080 -8.9301 -8.9301 -8.9241 -8.9241 -8.9122 -8.9122 -8.9001 -8.9001 -8.8474 -8.8474 -8.8198 -8.8198 -8.7767 -8.7767 -8.7678 -8.7678 -8.7497 -8.7497 -8.7475 -8.7475 -8.7330 -8.7330 -8.7276 -8.7276 -8.7109 -8.7109 -8.7103 -8.7103 -8.7083 -8.7083 -8.6967 -8.6967 -8.6891 -8.6891 -8.6811 -8.6811 -8.6788 -8.6788 -8.6703 -8.6703 -8.6519 -8.6519 1.4579 1.4579 3.2356 3.2357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9981 0.9981 0.9928 0.9928 0.9915 0.9915 0.9757 0.9757 0.9643 0.9643 0.8878 0.8878 0.8832 0.8832 0.8675 0.8675 0.7359 0.7359 0.6139 0.6139 0.4701 0.4701 0.4276 0.4276 0.2852 0.2852 0.0938 0.0938 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 11944 PWs) bands (ev): -27.6083 -27.6083 -27.6083 -27.6083 -27.5955 -27.5955 -27.5955 -27.5955 -27.5878 -27.5878 -27.5878 -27.5878 -27.5787 -27.5787 -27.5787 -27.5787 -9.0387 -9.0387 -9.0373 -9.0373 -8.9314 -8.9314 -8.9271 -8.9271 -8.9130 -8.9130 -8.9082 -8.9082 -8.8539 -8.8539 -8.8471 -8.8471 -8.8271 -8.8271 -8.8110 -8.8110 -8.7842 -8.7842 -8.7800 -8.7800 -8.7536 -8.7536 -8.7524 -8.7524 -8.7302 -8.7302 -8.7185 -8.7185 -8.7084 -8.7084 -8.7063 -8.7063 -8.6999 -8.6999 -8.6963 -8.6963 -8.6871 -8.6871 -8.6860 -8.6860 -8.6668 -8.6668 -8.6622 -8.6622 2.1528 2.1528 2.1528 2.1528 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 0.9999 0.9999 0.9994 0.9994 0.9992 0.9992 0.9945 0.9945 0.9941 0.9941 0.9703 0.9703 0.9325 0.9325 0.8681 0.8681 0.8492 0.8492 0.7793 0.7793 0.7294 0.7294 0.5793 0.5793 0.5597 0.5597 0.2368 0.2368 0.1805 0.1805 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 11960 PWs) bands (ev): -27.6049 -27.6049 -27.5987 -27.5987 -27.5987 -27.5987 -27.5949 -27.5949 -27.5894 -27.5894 -27.5873 -27.5873 -27.5873 -27.5873 -27.5793 -27.5793 -9.0471 -9.0471 -8.9359 -8.9359 -8.9318 -8.9318 -8.9222 -8.9222 -8.9194 -8.9194 -8.8879 -8.8879 -8.8744 -8.8744 -8.8605 -8.8605 -8.8261 -8.8261 -8.7977 -8.7977 -8.7876 -8.7876 -8.7782 -8.7782 -8.7664 -8.7664 -8.7406 -8.7406 -8.7368 -8.7368 -8.7354 -8.7354 -8.7316 -8.7316 -8.7202 -8.7202 -8.7122 -8.7122 -8.6960 -8.6960 -8.6900 -8.6900 -8.6849 -8.6849 -8.6774 -8.6774 -8.6743 -8.6743 2.8109 2.8112 2.8120 2.8132 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 0.9998 0.9998 0.9996 0.9996 0.9991 0.9991 0.9979 0.9979 0.9859 0.9859 0.9816 0.9816 0.9796 0.9796 0.9730 0.9730 0.9401 0.9401 0.8969 0.8969 0.7256 0.7256 0.6290 0.6290 0.5393 0.5393 0.4035 0.4035 0.3491 0.3491 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 11992 PWs) bands (ev): -27.5939 -27.5939 -27.5939 -27.5939 -27.5922 -27.5922 -27.5922 -27.5922 -27.5922 -27.5922 -27.5922 -27.5922 -27.5922 -27.5922 -27.5922 -27.5922 -8.9349 -8.9349 -8.9349 -8.9349 -8.9333 -8.9333 -8.9333 -8.9333 -8.9333 -8.9333 -8.9333 -8.9333 -8.8592 -8.8592 -8.8592 -8.8592 -8.7931 -8.7931 -8.7931 -8.7931 -8.7710 -8.7710 -8.7710 -8.7710 -8.7710 -8.7710 -8.7710 -8.7710 -8.7282 -8.7282 -8.7282 -8.7282 -8.7282 -8.7282 -8.7282 -8.7282 -8.7245 -8.7245 -8.7245 -8.7245 -8.6970 -8.6970 -8.6970 -8.6970 -8.6970 -8.6970 -8.6970 -8.6970 3.4355 3.4408 3.4425 3.4433 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 0.9997 0.9997 0.9997 0.9997 0.9985 0.9985 0.9985 0.9985 0.9985 0.9985 0.9985 0.9985 0.9659 0.9659 0.9659 0.9659 0.9659 0.9659 0.9659 0.9659 0.9557 0.9557 0.9557 0.9557 0.7401 0.7401 0.7401 0.7401 0.7401 0.7401 0.7401 0.7401 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -8.6828 ev ! total energy = -387.43252665 Ry Harris-Foulkes estimate = -387.43252665 Ry estimated scf accuracy < 4.2E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -304.24427482 Ry hartree contribution = 169.70589497 Ry xc contribution = -73.64154123 Ry ewald contribution = -179.24377937 Ry smearing contrib. (-TS) = -0.00882621 Ry convergence has been achieved in 20 iterations Writing output data file F2.save init_run : 0.74s CPU 0.81s WALL ( 1 calls) electrons : 35.54s CPU 36.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.63s CPU 0.66s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 29.20s CPU 29.67s WALL ( 21 calls) sum_band : 5.88s CPU 5.99s WALL ( 21 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 21 calls) v_h : 0.00s CPU 0.01s WALL ( 21 calls) v_xc : 0.11s CPU 0.10s WALL ( 21 calls) newd : 0.17s CPU 0.18s WALL ( 21 calls) mix_rho : 0.11s CPU 0.10s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 430 calls) cegterg : 28.62s CPU 29.00s WALL ( 210 calls) Called by sum_band: sum_band:bec : 0.17s CPU 0.16s WALL ( 210 calls) addusdens : 0.14s CPU 0.14s WALL ( 21 calls) Called by *egterg: h_psi : 21.60s CPU 21.94s WALL ( 491 calls) s_psi : 0.48s CPU 0.53s WALL ( 491 calls) g_psi : 0.04s CPU 0.03s WALL ( 271 calls) cdiaghg : 4.22s CPU 4.11s WALL ( 471 calls) cegterg:over : 0.86s CPU 0.87s WALL ( 271 calls) cegterg:upda : 0.39s CPU 0.49s WALL ( 271 calls) cegterg:last : 0.38s CPU 0.36s WALL ( 210 calls) cdiaghg:chol : 0.28s CPU 0.20s WALL ( 471 calls) cdiaghg:inve : 0.08s CPU 0.10s WALL ( 471 calls) cdiaghg:para : 0.22s CPU 0.22s WALL ( 942 calls) Called by h_psi: h_psi:vloc : 20.08s CPU 20.50s WALL ( 491 calls) h_psi:vnl : 1.46s CPU 1.37s WALL ( 491 calls) add_vuspsi : 0.57s CPU 0.54s WALL ( 491 calls) General routines calbec : 1.24s CPU 1.17s WALL ( 701 calls) fft : 0.28s CPU 0.27s WALL ( 645 calls) ffts : 0.03s CPU 0.06s WALL ( 168 calls) fftw : 24.16s CPU 24.60s WALL ( 146776 calls) interpolate : 0.10s CPU 0.13s WALL ( 168 calls) Parallel routines fft_scatter : 15.32s CPU 15.81s WALL ( 147589 calls) PWSCF : 38.33s CPU 39.49s WALL This run was terminated on: 21:19:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=