[Pw_forum] problem releated to calculating elastic constants
baroni at sissa.it
Fri Aug 8 13:51:39 CEST 2008
non-linear core corrections to XC energies may be an issue here - you
may want to chack
cheers - SB
On Aug 8, 2008, at 12:57 PM, Hande Ustunel wrote:
> Dear Premlata,
> It's normal for LDA to underestimate the lattice but in your case
> the error
> is about 4%. I would start to get nervous. One usually aims at 1 or
> at most
> 2 percent. I suggest you try other pseudopotentials and/or try to
> make sure
> that you are getting good fits for your Ecut, Nk, smearing (if
> parameters. By a "good curve" I mean one which is not too bumpy.
> On Fri, 8 Aug 2008, premlata pandit wrote:
>> the experimental lattice constant of Li2S is 10.7867 a.u.
>> and my calculated equlibrium lattice constant is 10.375 a.u. by
>> using LDA
>> pseudopotential in pwscf calculation.
>> can i use this lattice canstant to calculating elastic constants?
> Hande Toffoli
> Department of Physics
> Office 439
> Middle East Technical University
> Ankara 06531, Turkey
> Tel : +90 312 210 3264
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> Pw_forum at pwscf.org
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
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