[Pw_forum] Re: Pw_forum digest, Vol 1 #1497 - 4 msgs

[clie]

> Dear Miguel,
  thank you very much for your useful suggestions, which are very important to m
y calculation. I do  some work about EPC of hydrates just now and there are so m
any things to learn for me. If possible, we can often exchange our results and i
deas, and i would be very appreciate if you can give me more suggestions about m
y work. 




> Dear clie,
> 
> First of all, you have more severe issues than your script not working.
> Your structure isn\\'t stable (at least ph.x doesn\\'t think it is). See the
> 13!!! imaginary frequencies you get at (0 0.5 0). I haven\\'t seen the gamma
> frequencies, but if you have more thant three negative frequencies there,
> you should relax your structure. If not, double your cell in the b axis and
> relax. I\\'d also suggest increasing the cutoff, since 15 Ry seems a bit too
> small for me.
> 
> Anyway, I\\'d guess your issues are related to the K_POINTS of each scf run.
> I\\'d change it for
> 
> K_POINTS {automatic}
> 16 16 16  0 0 0
> 
> in the fine scf run. In a similar fashion, the less fine scf run should be
> 
> K_POINTS {automatic}
> 8 8 8  0 0 0
> 
> Finally, some of us would be grateful if you signed your messages with your
> real name and affiliation. Especially because I am also working on hydrides
> and would be glad to read your results once you publish them ;-)
> 
> Have a nice day,
> 
> Miguel
> 
> -- 
> ----------------------------------------
> Miguel Martínez Canales
> Dto. Física de la Materia Condensada
> UPV/EHU
> Facultad de Ciencia y Tecnología
> Apdo. 644
> 48080 Bilbao (Spain)
> Fax:  +34 94 601 3500
> Tlf:  +34 94 601 5437
> ----------------------------------------
> 
>  "If you have an apple and I have an apple and
>  we exchange these apples then you and I will
>  still each have one apple. But if you have an
>  idea and I have an idea and we exchange these
>  ideas, then each of us will have two ideas."
> 
>    George Bernard Shaw
> 
>--------------------------------------------------------------
Li Zhi 
Academy  Of  Science, China
clie at aphy.iphy.ac.cn