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.ne...@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/>
test_-13.in
Description: Binary data
1008736.cif
Description: CIF chemical test
test_0.in
Description: Binary data
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