[Pw_forum] cif2qe problem of conversion

[Carlo Nervi]

As already pointed out, try first to use the new and latest version of
cif2qe.sh
As general rule, pay attention to any residual CR/LF from Windows text
file, they can scramble the logic of cif2qe.sh
Carlo


2015-02-10 17:10 GMT+01:00 <moury at mpi-muelheim.mpg.de>:

> Dear users,
>
>
>
> I would like to convert a cif file to a QE file using cif2qe.sh shell,
> nevertheless I have a problem in the conversion, I have no ATOMIC_POSITIONS
> in my output file (see below).
>
>
>
> I am using espresso-5.1.1 with GNU Awk 4.0.1, and bash version 4.3.11
>
>
>
> I run the code with ./cif2qe.sh (-i or –s or nothing) myfilecif
>
>
>
> *Here is my cif:*
>
>
>
> _symmetry_cell_setting               'Cubic'
>
> _symmetry_Int_Tables_nummber         218
>
> _symmetry_space_group_name_H-M       'P -43n'
>
> _symmetry_space_group_name_Hall      'P -4n 2 3'
>
> _cell_length_a                       15.2916(3)
>
> _cell_length_b                       15.2916(3)
>
> _cell_length_c                       15.2916(3)
>
> _cell_angle_alpha                    90.00000
>
> _cell_angle_beta                     90.00000
>
> _cell_angle_gamma                    90.00000
>
>
>
> loop_
>
> _symmetry_equiv_pos_as_xyz
>
> x,y,z
>
> x,-y,-z
>
> -x,y,-z
>
> -x,-y,z
>
> y,z,x
>
> -y,-z,x
>
> y,-z,-x
>
> -y,z,-x
>
> z,x,y
>
> -z,x,-y
>
> -z,-x,y
>
> z,-x,-y
>
> y+1/2,x+1/2,z+1/2
>
> -y+1/2,x+1/2,-z+1/2
>
> y+1/2,-x+1/2,-z+1/2
>
> -y+1/2,-x+1/2,z+1/2
>
> z+1/2,y+1/2,x+1/2
>
> -z+1/2,-y+1/2,x+1/2
>
> -z+1/2,y+1/2,-x+1/2
>
> z+1/2,-y+1/2,-x+1/2
>
> x+1/2,z+1/2,y+1/2
>
> x+1/2,-z+1/2,-y+1/2
>
> -x+1/2,-z+1/2,y+1/2
>
> -x+1/2,z+1/2,-y+1/2
>
>
>
> loop_
>
> _atom_site_type_symbol
>
> _atom_site_fract_x
>
> _atom_site_fract_y
>
> _atom_site_fract_z
>
> Cs 0.3416 0.1369 0.0732
>
> Cs 0.83263 0.16737 0.16737
>
> Al 0.25000 0.50000 0.00000
>
> H 0.25000 0.50000 0.11116
>
> H 0.36116 0.50000 0.00000
>
>
>
> #END
>
>
>
> *I obtain the following output:*
>
>
>
> ! Generated by using cif2qe Version  - Date: mar. févr. 10 16:00:47 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:
>
> &CONTROL
>
> title = 'Test2'
>
> calculation = 'relax'
>
> restart_mode = 'from_scratch'
>
> outdir = './1'
>
> pseudo_dir = '../PP/atompaw'
>
> prefix = 'Test2'
>
> 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 = 0
>
> ntyp = 0
>
> 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
>
>
>
> ATOMIC_POSITIONS crystal
>
>
>
> 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     0.000000000000000    28.896936006399102
>
>
>
> Any idea ???
>
>
>
> I have exactly the same problem with other files.
>
>
>
> Thank you very much for your help.
>
>
>
> Sincerely,
>
>
>
> Romain
>
>
>
>
> ------------------------------
>
> Dr. Romain Moury
>
> Research Group of Prof. Dr. Ferdi Schüth
>
> Department of Heterogeneous Catalysis
>
> Max-Planck-Institut für Kohlenforschung
>
> Kaiser-Wilhelm-Platz 1
>
> D-45470 Mülheim an der Ruhr
>
> phone: +49(0)208/306-2369
>
> eMail: moury at mpi-muelheim.mpg.de
>
>
>
>
>
> _______________________________________________
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

------------------------------------------------------------
Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
Fax: +39 0116707855      -      Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/
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