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 <paul...@gmail.com<mailto:paul...@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 <paul...@gmail.com<mailto:paul...@gmail.com> <mailto:paul...@gmail.com>> wrote: I normally use cif2cellĀ¹, 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso> <http://www.max-centre.eu/quantum-espresso>) > users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> <mailto:users@lists.quantum-espresso.org> > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Lorenzo Paulatto - Paris _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso> <http://www.max-centre.eu/quantum-espresso>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> <mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users -- Best wishes Ms. Rekha Teaching Assistant, Department of Physics RK college, Jaipur, India Mob.: +11 90-95 790 71 697 Email: rekha1997...@gmail.com<mailto:rekha1997...@gmail.com> <mailto:rekha1997...@gmail.com> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users
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