So generally the usage of input files generated by Material Cloud and BURAI GUI should be avoided, because they do not give the correct atom number and Bravais lattice and leed to longer computation times (not significant in my case, critical for more complex calculations). The reason is sub optimal transfer from CIF files to the QE input not utilizing the information
I guess, they must have an option somewhere to generate the primitive cell instead of the conventional cubic cell, if this is the problem. To convert cif files, I normally use the cif2cell code (Phys. Commun. 182, 1183 (2011)) which by default generates the smaller possible cell.
cheers
about lattice centration ... Michal _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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