[Pw_forum] Interface geometry relaxation

[Stefano Baroni]

On Aug 22, 2007, at 9:38 AM, sei ou wrote:

> Dear Forum,
>
> I am using PWscf for interface structural optimization.
> The geometry relaxation on interface (LiCoO2/sulfides) seems very  
> difficult to converge so far.
> Can anyone give me help?
>
> Here is my input file:
>

...

>   ecutrho     = 320.D0,
>   occupations = "smearing",
>   smearing    = "methfessel-paxton",
>   degauss     = 0.05D0

it seems you are treating the system as a metal ...

>
> /
> &ELECTRONS
>   conv_thr    = 1.D-6,
>   mixing_beta = 0.1D0,
>   mixing_mode = "local-TF",
> /
> ........
> K_POINTS crystal
>  1
>         0.2914500000    0.5294200000   -0.2781600000    1.0

... but then you are using only one k point to sample the Brillouin  
zone!

what is probably happening is that two or more energy levels across  
the Homo-lumo (pseudo) gap keep oscillating ...

SB

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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