[QE-users] Need a script that can convert primitive cell file file using conventional cell cif file

Fri Jul 17 17:48:31 CEST 2020

I put your cif file into the MaterialsCloud input file generator (https://www.materialscloud.org/work/tools/qeinputgenerator). It returned the following QE input file:

&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.0000000000d-04
  forc_conv_thr =   1.0000000000d-04
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.4000000000d+02
  ecutwfc =   5.0000000000d+01
  ibrav = 0
  nat = 10
  ntyp = 4
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr =   2.0000000000d-09
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Ag     107.8682 Ag_ONCV_PBE-1.0.oncvpsp.upf
Au     196.966569 Au_ONCV_PBE-1.0.oncvpsp.upf
Br     79.904 br_pbe_v1.4.uspp.F.UPF
Cs     132.9054519 Cs_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS crystal
Ag           0.5000000000       0.5000000000       0.5000000000
Au           0.0000000000       0.0000000000       0.0000000000
Br           0.7529240000       0.7529240000       0.2470760000
Br           0.2470760000       0.7529240000       0.7529240000
Br           0.2470760000       0.2470760000       0.7529240000
Br           0.7529240000       0.2470760000       0.7529240000
Br           0.2470760000       0.7529240000       0.2470760000
Br           0.7529240000       0.2470760000       0.2470760000
Cs           0.2500000000       0.2500000000       0.2500000000
Cs           0.7500000000       0.7500000000       0.7500000000
K_POINTS automatic
5 5 5 0 0 0
CELL_PARAMETERS angstrom
     -5.4895490000      -5.4895490000       0.0000000000
     -5.4895490000       0.0000000000      -5.4895490000
     -0.0000000000      -5.4895490000      -5.4895490000

This seems to be a primitive cell.

Cheers,
Vahid

Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
Canada

On Jul 17, 2020, at 11:11 AM, Lorenzo Paulatto <paulatz at gmail.com<mailto:paulatz at gmail.com>> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.

Hello,
as far as I know, cif2cell produces the primitive cell by default if it
can find it, apparently in this case it cannot. Anyway, you can always
do it by hand, it is a bit boring but in the worst case it will only
take a few hours.

cheers

On 7/17/20 4:04 PM, rekha sharma wrote:
Dear Prof. Lorenzo
cif2cell seems to be easy to use.
I have downloaded the Cs2AgAuBr6 from materials project (cif file is
attached herewith) but I do not find the primitive cell from it.
I used as
cif2cell Cs2AgAuBr6-conv.cif

I am getting 40 atoms as is in conventional one.

Could you tell me how to convert the attached cif file to a primitive
one using cif2cell?

Thank you very much.
Rekha

On Fri, Jul 17, 2020 at 4:31 PM Lorenzo Paulatto <paulatz at gmail.com<mailto:paulatz at gmail.com>
<mailto:paulatz at gmail.com>> wrote:

   I normally use cif2cell¹, it can produce conventional or primitive cell
   from a cif file. The I usually convert the Cartesian cell axes to ibrav
   using scan_ibrav.x (PW/tools), or by hand if it is easy

   hth

   [1]Comput. Phys. Commun. 182, 1183 (2011)

   On 7/16/20 4:10 PM, rekha sharma wrote:
    > Dear Expert Users,
    >
    > It is possible that this question has been answered many times
   before
    > but I could not find it on the forum.
    >
    > I have few complex structures and it is not possible to handle on my
    > system in the conventional form.
    >
    > Can you please advise any tool that can help me to convert
    > a conventional cell cif file to a primitive cell file?
    >
    > I have tried with VEST (niggli cell reduction) but it does not
   work for me.
    >
    > Thank you very much.
    > Rekha
    >
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Best wishes

Ms. Rekha
Teaching Assistant,
Department of Physics
RK college, Jaipur, India
Mob.: +11 90-95 790 71 697
Email: rekha1997jpr at gmail.com<mailto:rekha1997jpr at gmail.com> <mailto:rekha1997jpr at gmail.com>

_______________________________________________
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>)
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