tent DFT LCAO program, http://www.uam.es/siesta on
> behalf of Vasilii Artyukhov
> Sent: Tue 10/16/2007 4:07 AM
> To: SIESTA-L@listserv.uam.es
> Subject: Re: [SIESTA-L] Lattice relaxation and band structure calculations
> for In2O3
>
>
> 1) Did you turn the MD.UseSaveCG flag
ta on
behalf of Vasilii Artyukhov
Sent: Tue 10/16/2007 4:07 AM
To: SIESTA-L@listserv.uam.es
Subject: Re: [SIESTA-L] Lattice relaxation and band structure calculations for
In2O3
1) Did you turn the MD.UseSaveCG flag on? Also, you might want to try
MD.TypeOfRun Broyden, in my experience this is r
1) Did you turn the MD.UseSaveCG flag on? Also, you might want to try
MD.TypeOfRun Broyden, in my experience this is really superior to CG.
1) Екн
2007/10/16, Semichaevsky, Andrey <[EMAIL PROTECTED]>:
>
> Dear Siesta users,
>
> I have two questions related to the calculation of the electronic
> st
Dear Siesta users,
I have two questions related to the calculation of the electronic structure of
In2O3 in Siesta:
1) The optimization of the atomic positions using the MD/CG method results in
very long runs
for 80 atoms using the DZP basis, and the wallclock time limit is exhausted.
The CG
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