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
