Dear Corrado, The ecutwfc in your input file seems a bit small. You may try using https://www.materialscloud.org/work/tools/qeinputgenerator to generate an input file for optimizing the crystal structure of your compound. Best regards, Claudio
On Wed, Dec 2, 2020 at 3:15 PM Cuocci Corrado <[email protected]> wrote: > I have determined the crystal structure of new organic compound from > X-ray powder diffraction data. > > First of all, I used quantum espresso to validate my new structure in a > 'relax' calculation obtaining a result in a good agreement with the > experimental structure. > > In a second step I tried to perform a 'vc-relax' but in this case the > result seems chemically unreasonable: I observed a large variation of > the cell parameters, final density too high for this type of compound, > short intermolecular distances. > Input and output files can be downloaded from: > https://cloud.ba.cnr.it/index.php/s/5RmA7MqA9gJeRdx/download > https://cloud.ba.cnr.it/index.php/s/qmnAwM5JeqDnHdG/download > > My experience in the use of the program is limited and I suspect I have > made some mistakes. > Do you have any suggestions to improve the calculation? > > Thanks a lot. > Corrado > -- > ============================================ > Cuocci Corrado > Istituto di Cristallografia - CNR > Via G. Amendola,122/o > 70126 Bari (Italy) > tel: +390805929161 > fax:+390805929170 > [email protected] > ============================================ > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- *Claudio A. Perottoni* Universidade de Caxias do Sul 95070-560 Caxias do Sul - RS - Brazil http://www.researcherid.com/rid/B-8409-2008
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