[QE-users] ibrav -13

[Carlo Nervi]

Forgot to mention that I used Quantum Espresso 6.6.

Il giorno sab 26 set 2020 alle ore 00:23 Carlo Nervi <carlo.nervi at unito.it>
ha scritto:

>
> Dear QE developers,
> I have a problem with ibrav -13.
> The volume compute at first is too small from what it should be from a cif
> file and differs if I run with ibrav=0
>
> Attached please find the cif file, the input with ibrav=-13 and with
> ibrav=0
> With ibrav=-13 the first volume is computed as
> unit-cell volume          =    1198.4953 (a.u.)^3
>
> With ibrav=0 the first volume is computed as
> unit-cell volume          =    2396.9906 (a.u.)^3
>
> These are the step 0 of the scf calculations. The right volume seems to be
> that one with ibrav=0.
> I will appreciate any suggestions. Am I doing something wrong?
> Thank you,
> Carlo
>
> --
>
> ------------------------------------------------------------
> 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/
>
> ICCC 2020 5-10 July 2020, Rimini, Italy: http://www.iccc2020.com
> International Conference on Coordination Chemistry (ICCC 2020)
>
>  <http://www.iccc2020.com/>
>
>

-- 

------------------------------------------------------------
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/

ICCC 2020 5-10 July 2020, Rimini, Italy: http://www.iccc2020.com
International Conference on Coordination Chemistry (ICCC 2020)

 <http://www.iccc2020.com/>
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