Hi Pascal and Giovanni, Thank you so much for the assistance, and the contributions. I will implement the contributions and let you know how it goes. Again, THANK YOU.
Kind regards On Fri, Jul 17, 2015 at 10:29 AM, Pascal Boulet <[email protected]> wrote: > Dear Nkosinathi, > > Strictly speaking, your calculation does not crash: it ends up after the > maximum number of SCF steps is reached. I had a look at the structure and I > have a few remarks. > > 1. Is it normal that the Al-Al distances are 2.8 angstroms long? It seems > a bit of a large distance to me, but I may be wrong. > 2. For ultrasoft pseudopotential I would suggest to use 10*ecutwfc for the > charge density cutoff (see ecutrho). > 3. It is possible that your system is metallic. Do you use electron > smearing in your calculation? If not I would try it (see smearing=‘cold' > and degauss=0.02). > 4. It is very unlikely that the water molecules are aligned the way they > are in the input. They should form hydrogen bonds together and interactions > with the solid. This may also explain why the density is hard to converge: > the input coordinates are probably very far from the " solution ". If you > can " improve " the starting structure it would facilitate the converge. > > Hope this help a bit, > Best regards > Pascal > > Le 17 juil. 2015 à 09:17, Nkosinathi Malaza <[email protected]> a > écrit : > > Dear All, > > I need assistance with relaxing the system of Al and H2O, the system has > 123 atoms with ESM=bc3. The input file runs until it crashes, what can be > the problem? > > I have attached the output file. > > Kind regards > > N. Malaza > Wits University > Johannesburg > South Africa > <Al_H2O_relax.scf.out>_______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > -- > Pascal Boulet *- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE* > Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen > - 13013 Marseille > Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 > Site : http://allos.up.univ-mrs.fr/pascal - Email : > [email protected] > *Afin de respecter l'environnement, merci de n'imprimer cet email que si > nécessaire.* > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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