-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Thank you Paolo and Cyrille. I've got my hands on it now. System has converged.
Thanks again. On 11/06/2014 04:45 PM, Paolo Giannozzi wrote: > Metallic slabs are sometimes difficult to converge. > I tried with mixing_mod='local-TF' (works better for slabs), > a smaller mixing_beta (0.1), a larger degauss (0.05) and a > denser k-point grid (8 8 1) that should yield smoother results, > and it converges, at least for the reduced cutoff (30/300) > I tried. > > Paolo > > > Try > On Wed, 2014-11-05 at 15:41 +0000, Elliot Menkah wrote: >> Hello Everyone, >> I'm running a geometry optimization calculation(relax) of an 11-layer >> Nickel slab and I used the deafult nstep (nstep=50) and electron_maxstep >> (100). >> >> My system did not converge with the parameters and configurations set as >> it run through 100 iterations. >> >> Could there be something wrong with the configuration or would I have to >> increase the electron_maxstep value?. >> >> Please find attached both input and out files in that regard. >> >> Thank you >> >> >> Kind Regards, >> >> Elliot >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum - -- Elliot S. Menkah Research Student - Computational Chemistry/ Computational Material Science Theoretical and Computational Chemistry Dept. of Chemistry Kwame Nkrumah UNiversity of Sci. and Tech. Kumasi Ghana Tel: +233 243-055-717 Alt Email: [email protected] [email protected] -----BEGIN PGP SIGNATURE----- Version: GnuPG v1 iQIcBAEBAgAGBQJUXlbPAAoJEDhDF+z6Bg0CRrsQALO/JArgzTUEQahoIs/4doZg LqQ/Ekpvx3fGHMVu+zQ2OW4aKLhG9I3cjLia2VqhXyke090AkgPiwv/yhmTDfRvn x1vGwCeZiKEv2l+e2i9bg+6EIWsGnVJaqr992vkeQmZznXwmCWWyECwawnjpA35Y K6leVNI6UPDtbYsIFRMkp58rr5P7XHX3EZPJVTLiMomGPrCuJbjaFIbSBKEZ7GLU Hg0JC1P9gMVQkGdMhPvK0mY/Oc5gwnzIqQw6p1CrTS+wDhZ0+4OGbqvkyjftPI2I 3unQnTwJtDF0t0u0/LK97SHvsvX+tUsYpyFuy+AnkMGGozBvj0V1D2+Aw13D/Xh8 nZC5OW0+moUqgVA165XzrkbyQaq6Ly6GDTEpsJhBBohlcv0LW1W5fg6aRItXsj9O v5yTYCzM9Zcn6t5aTcxjnR6cyCeBhlErxd6TGOg9BOUYzZ7hLa9sGcEeW14UpiQ0 kEH1eu+dxUDieUcegElfLZLJfiPvvWobIa9kDx+ytPIqd+lGFj7IygXetaCzcFBk GCupSmUGXAYsH87x/nWbKnDb5eupQ57JyEQSXiW0kRgwCAJ7wbGggYIxAtw0SFoV 0H9jHF8WI4ut03mYBgyggYx3Hr5+BgR4oLA+nbxuvxxecUp6zoghuPf1p0S5bjRo fSe+41zpxu4Dz/uEExEz =MtZj -----END PGP SIGNATURE-----
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