> > Ok, maybe that's correct, I am not an expert in that. But I would try witho= > ut the VdW correction and see if it is possible to converge the calculation= > .
I have tried that, but no joy > > > Concerning pseudopotentials, I suggest to use those recommended in the SSSP= > library: > > https://www.materialscloud.org/discover/sssp/table/efficiency > > > You use 25/250 Ry for the cutoff, which is probably too low. If you use SSS= > P then use the cutoffs recommended there. thanks: I'll give those pseudopotentials a try and see if it improves things > Also, I would try to perform a calculation with the Martyna-Tuckerman corre= > ction (if I am not wrong you can use this correction if the supercell is tw= > ice as large as the molecule). I actually used that I thank you very much again for your time ciao -gabriele -- Gabriele Balducci - Dipartimento di Scienze Chimiche e Farmaceutiche - Via L. Giorgieri 1 I-34127 TRIESTE tel: I-040-5583957 fax: I-040-5583903 e-mail: [email protected] Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
