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I put your cif file into the MaterialsCloud input file generator (<a href="https://www.materialscloud.org/work/tools/qeinputgenerator" class="">https://www.materialscloud.org/work/tools/qeinputgenerator</a>). It returned the following QE input file:
<div class=""><br class="">
</div>
<div class="">
<div class="">&CONTROL</div>
<div class=""> calculation = 'scf'</div>
<div class=""> etot_conv_thr = 1.0000000000d-04</div>
<div class=""> forc_conv_thr = 1.0000000000d-04</div>
<div class=""> outdir = './out/'</div>
<div class=""> prefix = 'aiida'</div>
<div class=""> pseudo_dir = './pseudo/'</div>
<div class=""> tprnfor = .true.</div>
<div class=""> tstress = .true.</div>
<div class=""> verbosity = 'high'</div>
<div class="">/</div>
<div class="">&SYSTEM</div>
<div class=""> degauss = 1.4699723600d-02</div>
<div class=""> ecutrho = 2.4000000000d+02</div>
<div class=""> ecutwfc = 5.0000000000d+01</div>
<div class=""> ibrav = 0</div>
<div class=""> nat = 10</div>
<div class=""> ntyp = 4</div>
<div class=""> occupations = 'smearing'</div>
<div class=""> smearing = 'cold'</div>
<div class="">/</div>
<div class="">&ELECTRONS</div>
<div class=""> conv_thr = 2.0000000000d-09</div>
<div class=""> electron_maxstep = 80</div>
<div class=""> mixing_beta = 4.0000000000d-01</div>
<div class="">/</div>
<div class="">ATOMIC_SPECIES</div>
<div class="">Ag 107.8682 Ag_ONCV_PBE-1.0.oncvpsp.upf</div>
<div class="">Au 196.966569 Au_ONCV_PBE-1.0.oncvpsp.upf</div>
<div class="">Br 79.904 br_pbe_v1.4.uspp.F.UPF</div>
<div class="">Cs 132.9054519 Cs_pbe_v1.uspp.F.UPF</div>
<div class="">ATOMIC_POSITIONS crystal</div>
<div class="">Ag 0.5000000000 0.5000000000 0.5000000000 </div>
<div class="">Au 0.0000000000 0.0000000000 0.0000000000 </div>
<div class="">Br 0.7529240000 0.7529240000 0.2470760000 </div>
<div class="">Br 0.2470760000 0.7529240000 0.7529240000 </div>
<div class="">Br 0.2470760000 0.2470760000 0.7529240000 </div>
<div class="">Br 0.7529240000 0.2470760000 0.7529240000 </div>
<div class="">Br 0.2470760000 0.7529240000 0.2470760000 </div>
<div class="">Br 0.7529240000 0.2470760000 0.2470760000 </div>
<div class="">Cs 0.2500000000 0.2500000000 0.2500000000 </div>
<div class="">Cs 0.7500000000 0.7500000000 0.7500000000 </div>
<div class="">K_POINTS automatic</div>
<div class="">5 5 5 0 0 0</div>
<div class="">CELL_PARAMETERS angstrom</div>
<div class=""> -5.4895490000 -5.4895490000 0.0000000000</div>
<div class=""> -5.4895490000 0.0000000000 -5.4895490000</div>
<div class=""> -0.0000000000 -5.4895490000 -5.4895490000</div>
<div class=""><br class="">
</div>
<div class="">This seems to be a primitive cell.</div>
<div class=""><br class="">
</div>
<div class="">Cheers,</div>
<div class="">Vahid</div>
<div><br class="">
</div>
<div><br class="">
</div>
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<div class="">Vahid Askarpour</div>
<div class="">Department of physics and atmospheric science</div>
<div class="">Dalhousie University</div>
<div class="">Halifax, NS</div>
<div class="">Canada</div>
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<blockquote type="cite" class="">
<div class="">On Jul 17, 2020, at 11:11 AM, Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" class="">paulatz@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">CAUTION:
The Sender of this email is not from within Dalhousie.</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Hello,</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">as
far as I know, cif2cell produces the primitive cell by default if it</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">can
find it, apparently in this case it cannot. Anyway, you can always</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">do
it by hand, it is a bit boring but in the worst case it will only</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">take
a few hours.</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">cheers</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">On
7/17/20 4:04 PM, rekha sharma wrote:</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<blockquote type="cite" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
Dear Prof. Lorenzo<br class="">
cif2cell seems to be easy to use.<br class="">
I have downloaded the Cs2AgAuBr6 from materials project (cif file is<br class="">
attached herewith) but I do not find the primitive cell from it.<br class="">
I used as<br class="">
cif2cell Cs2AgAuBr6-conv.cif<br class="">
<br class="">
I am getting 40 atoms as is in conventional one.<br class="">
<br class="">
Could you tell me how to convert the attached cif file to a primitive<br class="">
one using cif2cell?<br class="">
<br class="">
Thank you very much.<br class="">
Rekha<br class="">
<br class="">
On Fri, Jul 17, 2020 at 4:31 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" class="">paulatz@gmail.com</a><br class="">
<<a href="mailto:paulatz@gmail.com" class="">mailto:paulatz@gmail.com</a>>> wrote:<br class="">
<br class="">
I normally use cif2cell¹, it can produce conventional or primitive cell<br class="">
from a cif file. The I usually convert the Cartesian cell axes to ibrav<br class="">
using scan_ibrav.x (PW/tools), or by hand if it is easy<br class="">
<br class="">
hth<br class="">
<br class="">
<br class="">
[1]Comput. Phys. Commun. 182, 1183 (2011)<br class="">
<br class="">
On 7/16/20 4:10 PM, rekha sharma wrote:<br class="">
> Dear Expert Users,<br class="">
><br class="">
> It is possible that this question has been answered many times<br class="">
before<br class="">
> but I could not find it on the forum.<br class="">
><br class="">
> I have few complex structures and it is not possible to handle on my<br class="">
> system in the conventional form.<br class="">
><br class="">
> Can you please advise any tool that can help me to convert<br class="">
> a conventional cell cif file to a primitive cell file?<br class="">
><br class="">
> I have tried with VEST (niggli cell reduction) but it does not<br class="">
work for me.<br class="">
><br class="">
> Thank you very much.<br class="">
> Rekha<br class="">
><br class="">
> _______________________________________________<br class="">
> Quantum ESPRESSO is supported by MaX<br class="">
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><br class="">
<br class="">
--<br class="">
Lorenzo Paulatto - Paris<br class="">
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX<br class="">
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<br class="">
<br class="">
<br class="">
--<br class="">
<br class="">
<br class="">
<br class="">
<br class="">
Best wishes<br class="">
<br class="">
Ms. Rekha<br class="">
Teaching Assistant,<br class="">
Department of Physics<br class="">
RK college, Jaipur, India<br class="">
Mob.: +11 90-95 790 71 697<br class="">
Email:<span class="Apple-converted-space"> </span><a href="mailto:rekha1997jpr@gmail.com" class="">rekha1997jpr@gmail.com</a><span class="Apple-converted-space"> </span><<a href="mailto:rekha1997jpr@gmail.com" class="">mailto:rekha1997jpr@gmail.com</a>><br class="">
<br class="">
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
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</blockquote>
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<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">--</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Lorenzo
Paulatto - Paris</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
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