[Pw_forum] very high pressure in scf

[Максим Попов]

Dear Sanjay,

it is very difficult to suggest something without looking, at least, in your
input files.
One idea comes to my mind - are you sure that length units are the same in
both abinit and qe calculations?
More specific, my suspicion is that in abinit you used unit cell in
Angstroems, and put the same numbers to
qe input (celldm(X)). Taking into account, that celldm unit is Bohr, one can
understand this discrepancy in
calculated pressures: in qe the unit cell volume is almost 8(!) times
smaller.
Hope, this helps.

Best regards,
Maxim.


2011/5/26 Sanjay D. Gupta <guptasanjay.56 at gmail.com>

> Dear, PWSCF users,
>
> Greetings!!!
>
> Here I am facing problem of high pressure in per nitride materials. When we
> do scf using two different platform such as ABINIT and PWSCF, we got
> different pressure like abinit give nearly 20 GPa and pwscf gives 2720.7
> GPa, while I am using same geometry and even same strcture. Two codes should
> not differ so much, so I am not clear, where i am doing mistake.
> From ABINIT, it is GGA-FHI pseudo, while in pwscf it is UPF.
>
> Please suggest me. Thanks in advance.
>
> Best Regards
> Sanjay D. Gupta
>
>
>
>
>
>
> ~Best Regards
> ...........................................................
> Sanjay D. Gupta
> Research Fellow
> Department of Physics,
> Bhavnagar University, Bhavnagar-364 022
> Gujarat, Mobile-9879666643
> email:guptasanjay_56 at yahoo.co.in
> ...........................................................
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Best regards, Max Popov
Ph.D. student
Materials center Leoben (MCL), Leoben, Austria.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110526/22a38714/attachment.htm