[QE-users] ibrav -13

[Carlo Nervi]

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/>
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