[Pw_forum] cif2qe problem of conversion

Wed Feb 11 09:35:35 CET 2015

Thanks a lot

Romain

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Carlo Nervi
Sent: Dienstag, 10. Februar 2015 20:48
To: PWSCF Forum
Subject: Re: [Pw_forum] cif2qe problem of conversion

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 <tel:%2B49%280%29208%2F306-2369> 

eMail: moury at mpi-muelheim.mpg.de

_______________________________________________
Pw_forum mailing list
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/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150211/8c055422/attachment.html>