[Pw_forum] Relaxation of Na(100)
naser_zd2000 at yahoo.com
Wed Oct 17 14:50:34 CEST 2007
I am studying about relaxation of Na(100) .I use "GGA(PBE)" for XC .I have worked on that issue(relaxation) with k-point mesh equal 32Ã32Ã1 ,and Ecut range of 25 to 35Ry for wavefunction and Ecut=140Ry up to 350 Ry for charge density .I run program based on presented ranges ,and also used two smearing model(gauss and methfessel-paxton). However,forces had not been reach below 0.0001 Ry/a.u ,but approximately 0.0005 Ry/a.u . It should be stated that I reduced dt from 20.DO to 2.D0 step by step in relaxation ,but I have not reached forces below 0.0001 Ry/a.u yet.
I should state that I have this difficult for slab with 7 layers and more, that number of atoms in supercell is more than 7 atoms.
I should state that my main question is about reaching 0.0001 Ry/a.u and what can I do for that?, and I was wondering if you could help me. Thank you for your attention.
Nasser Zare Dehnavi
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users