On Tue, 2015-02-10 at 17:10 +0100, mo...@mpi-muelheim.mpg.de wrote: > > I would like to convert a cif file to a QE file using cif2qe.sh shell, > nevertheless I have a problem in the conversion
the latest version (by Carlo Nervi) of the cif2qe.sh script, available from the svn server and soon in the stable version, seems to fare better than your version (see attached output) Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
! Generated by using cif2qe Version 1.1 - Date: Tue Feb 10 18:24:50 CET 2015 ! _symmetry_space_group_name_H-M = ! _symmetry_Int_Tables_number = ! _symmetry_cell_setting = 'Cubic' ! a=15.2916 b=15.2916 c=15.2916 alpha=90 beta=90 gamma=90 ! Found by cif2qe: lattice = cubic Space group = ibrav = 0 ! ! ! Symmetry found: ! 1 x,y,z [x] [y] [z] ! 2 x,-y,-z [x] [-y] [-z] ! 3 -x,y,-z [-x] [y] [-z] ! 4 -x,-y,z [-x] [-y] [z] ! 5 y,z,x [y] [z] [x] ! 6 -y,-z,x [-y] [-z] [x] ! 7 y,-z,-x [y] [-z] [-x] ! 8 -y,z,-x [-y] [z] [-x] ! 9 z,x,y [z] [x] [y] ! 10 -z,x,-y [-z] [x] [-y] ! 11 -z,-x,y [-z] [-x] [y] ! 12 z,-x,-y [z] [-x] [-y] ! 13 y+1/2,x+1/2,z+1/2 [y+1/2] [x+1/2] [z+1/2] ! 14 -y+1/2,x+1/2,-z+1/2 [-y+1/2] [x+1/2] [-z+1/2] ! 15 y+1/2,-x+1/2,-z+1/2 [y+1/2] [-x+1/2] [-z+1/2] ! 16 -y+1/2,-x+1/2,z+1/2 [-y+1/2] [-x+1/2] [z+1/2] ! 17 z+1/2,y+1/2,x+1/2 [z+1/2] [y+1/2] [x+1/2] ! 18 -z+1/2,-y+1/2,x+1/2 [-z+1/2] [-y+1/2] [x+1/2] ! 19 -z+1/2,y+1/2,-x+1/2 [-z+1/2] [y+1/2] [-x+1/2] ! 20 z+1/2,-y+1/2,-x+1/2 [z+1/2] [-y+1/2] [-x+1/2] ! 21 x+1/2,z+1/2,y+1/2 [x+1/2] [z+1/2] [y+1/2] ! 22 x+1/2,-z+1/2,-y+1/2 [x+1/2] [-z+1/2] [-y+1/2] ! 23 -x+1/2,-z+1/2,y+1/2 [-x+1/2] [-z+1/2] [y+1/2] ! 24 -x+1/2,z+1/2,-y+1/2 [-x+1/2] [z+1/2] [-y+1/2] &CONTROL title = 'boh' calculation = 'relax' restart_mode = 'from_scratch' outdir = './1' pseudo_dir = '../PP/atompaw' prefix = 'boh' disk_io = 'none' verbosity = 'default' etot_conv_thr = 0.0001 forc_conv_thr = 0.001 nstep = 400 tstress = .true. tprnfor = .true. / &SYSTEM ibrav = 0 nat = 74 ntyp = 3 ecutwfc = 50 ecutrho = 400 london = .true. london_s6 = 0.75 / &ELECTRONS electron_maxstep = 200 conv_thr = 1.0D-7 diago_thr_init = 1e-4 startingpot = 'atomic' startingwfc = 'atomic' mixing_mode = 'plain' mixing_beta = 0.5 mixing_ndim = 8 diagonalization = 'david' / &IONS ion_dynamics = 'bfgs' / ATOMIC_SPECIES Cs 132.9050000000 Cs.pbe-n-rrkjus_psl.0.1.UPF Al 26.9815000000 Al.pbe-n-rrkjus_psl.0.1.UPF H 1.0079000000 H.pbe-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS crystal Cs 0.341600000000000 0.136900000000000 0.073200000000000 Cs 0.341600000000000 0.863100000000000 0.926800000000000 Cs 0.658400000000000 0.136900000000000 0.926800000000000 Cs 0.658400000000000 0.863100000000000 0.073200000000000 Cs 0.136900000000000 0.073200000000000 0.341600000000000 Cs 0.863100000000000 0.926800000000000 0.341600000000000 Cs 0.136900000000000 0.926800000000000 0.658400000000000 Cs 0.863100000000000 0.073200000000000 0.658400000000000 Cs 0.073200000000000 0.341600000000000 0.136900000000000 Cs 0.926800000000000 0.341600000000000 0.863100000000000 Cs 0.926800000000000 0.658400000000000 0.136900000000000 Cs 0.073200000000000 0.658400000000000 0.863100000000000 Cs 0.636900000000000 0.841600000000000 0.573200000000000 Cs 0.363100000000000 0.841600000000000 0.426800000000000 Cs 0.636900000000000 0.158400000000000 0.426800000000000 Cs 0.363100000000000 0.158400000000000 0.573200000000000 Cs 0.573200000000000 0.636900000000000 0.841600000000000 Cs 0.426800000000000 0.363100000000000 0.841600000000000 Cs 0.426800000000000 0.636900000000000 0.158400000000000 Cs 0.573200000000000 0.363100000000000 0.158400000000000 Cs 0.841600000000000 0.573200000000000 0.636900000000000 Cs 0.841600000000000 0.426800000000000 0.363100000000000 Cs 0.158400000000000 0.426800000000000 0.636900000000000 Cs 0.158400000000000 0.573200000000000 0.363100000000000 Cs 0.832630000000000 0.167370000000000 0.167370000000000 Cs 0.832630000000000 0.832630000000000 0.832630000000000 Cs 0.167370000000000 0.167370000000000 0.832630000000000 Cs 0.167370000000000 0.832630000000000 0.167370000000000 Cs 0.667370000000000 0.332630000000000 0.667370000000000 Cs 0.332630000000000 0.332630000000000 0.332630000000000 Cs 0.667370000000000 0.667370000000000 0.332630000000000 Cs 0.332630000000000 0.667370000000000 0.667370000000000 Al 0.250000000000000 0.500000000000000 0.000000000000000 Al 0.750000000000000 0.500000000000000 -0.000000000000000 Al 0.500000000000000 0.000000000000000 0.250000000000000 Al 0.500000000000000 -0.000000000000000 0.750000000000000 Al 0.000000000000000 0.250000000000000 0.500000000000000 Al -0.000000000000000 0.750000000000000 0.500000000000000 H 0.250000000000000 0.500000000000000 0.111160000000000 H 0.250000000000000 0.500000000000000 0.888840000000000 H 0.750000000000000 0.500000000000000 0.888840000000000 H 0.750000000000000 0.500000000000000 0.111160000000000 H 0.500000000000000 0.111160000000000 0.250000000000000 H 0.500000000000000 0.888840000000000 0.250000000000000 H 0.500000000000000 0.888840000000000 0.750000000000000 H 0.500000000000000 0.111160000000000 0.750000000000000 H 0.111160000000000 0.250000000000000 0.500000000000000 H 0.888840000000000 0.250000000000000 0.500000000000000 H 0.888840000000000 0.750000000000000 0.500000000000000 H 0.111160000000000 0.750000000000000 0.500000000000000 H 0.000000000000000 0.750000000000000 0.611160000000000 H 0.000000000000000 0.750000000000000 0.388840000000000 H 0.000000000000000 0.250000000000000 0.388840000000000 H 0.000000000000000 0.250000000000000 0.611160000000000 H 0.611160000000000 0.000000000000000 0.750000000000000 H 0.388840000000000 0.000000000000000 0.750000000000000 H 0.388840000000000 0.000000000000000 0.250000000000000 H 0.611160000000000 0.000000000000000 0.250000000000000 H 0.750000000000000 0.611160000000000 0.000000000000000 H 0.750000000000000 0.388840000000000 0.000000000000000 H 0.250000000000000 0.388840000000000 0.000000000000000 H 0.250000000000000 0.611160000000000 0.000000000000000 H 0.361160000000000 0.500000000000000 0.000000000000000 H 0.638840000000000 0.500000000000000 -0.000000000000000 H 0.500000000000000 0.000000000000000 0.361160000000000 H 0.500000000000000 -0.000000000000000 0.638840000000000 H 0.000000000000000 0.361160000000000 0.500000000000000 H -0.000000000000000 0.638840000000000 0.500000000000000 H 0.000000000000000 0.861160000000000 0.500000000000000 H 0.000000000000000 0.138840000000000 0.500000000000000 H 0.500000000000000 0.000000000000000 0.861160000000000 H 0.500000000000000 0.000000000000000 0.138840000000000 H 0.861160000000000 0.500000000000000 0.000000000000000 H 0.138840000000000 0.500000000000000 0.000000000000000 K_POINTS automatic 1 1 1 0 0 0 CELL_PARAMETERS 28.896936006399102 0.000000000000000 0.000000000000000 0.000000000000002 28.896936006399102 0.000000000000000 0.000000000000002 0.000000000000002 28.896936006399102
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