[QE-users] ?==?utf-8?q? vc-relax fixing ibrav

[Joaquim Jornet Somoza]

Thank you so much Lorenzo and Martin.
I didn't find it before !

Best
quim

Missatge de Lorenzo Paulatto <paulatz at gmail.com> del dia dt., 2 d’abr. 2019
a les 8:59:

> Just to be clear: only available in qe 6.4  and later.
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On Tue, 2 Apr 2019, 08:47 Ing. Martin Matas, <matasma at kfy.zcu.cz> wrote:
>
>> Dear Joaquim,
>>
>> I believe cell_dofree='ibrav' should do the work. The ibrav choice is
>> preserved in that case.
>>
>> Hope that helps.
>>
>> Martin Matas
>> University of West Bohemia
>> Pilsen, Czech Republic
>>
>>
>>
>>  Pondělí, 1 Duben, 2019 17:27 CEST, Joaquim Jornet Somoza <
>> j.jornet.somoza at gmail.com> napsal:
>>
>> > Dear QuantumEspresso user,
>> >
>> > I would like to optimize the cell parameters of a molecular crystal by
>> > keeping the bravais lattice as ibrav=6 (i.e. dim(1)=a=b dim(3) = c/a
>> and
>> > all angles are 90º)
>> >
>> > However I could not find a keyword that preserves the a = b relation.
>> >
>> > Is any option to keep the cell optimization in the same point group ?
>> >
>> > Thanks in advance !
>> > quim
>> >
>> > --
>> >
>> ----------------------------------------------------------------------------------------------------------------------------------------
>> > Dr. Joaquim Jornet Somoza
>> > Marie Skladowska-Curie IF Fellow  -  Postdoctoral Researcher
>> > email: j.jornet.somoza at gmail.com       tel:     0034 650 73 48 91
>> > Theory Department
>> > The Max Planck Institute for the Structure and Dynamics of Matter (MPSD)
>> > Bldg. 99 (CFEL)
>> > Luruper Chaussee 149
>> > 22761 Hamburg
>> >
>> > Visiting Researcher
>> > Nano-Bio Spectroscopy group
>> > Departamento de Física de Materiales
>> > Universidad del País Vasco (UPV/EHU)
>> > Donostia-San Sebastián, Gipuzkoa, Spain
>>
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-- 
----------------------------------------------------------------------------------------------------------------------------------------
Dr. Joaquim Jornet Somoza
Marie Skladowska-Curie IF Fellow  -  Postdoctoral Researcher
email: j.jornet.somoza at gmail.com       tel:     0034 650 73 48 91
Theory Department
The Max Planck Institute for the Structure and Dynamics of Matter (MPSD)
Bldg. 99 (CFEL)
Luruper Chaussee 149
22761 Hamburg

Visiting Researcher
Nano-Bio Spectroscopy group
Departamento de Física de Materiales
Universidad del País Vasco (UPV/EHU)
Donostia-San Sebastián, Gipuzkoa, Spain
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