[Pw_forum] very high pressure in scf

[Duy Le]

1. How does the pressure come out in the 2nd input? Coordinates of
atoms in the first and 2nd inputs are different, hope you can see
that.

2. What are these lattice parameter of the system calculated with
ABINIT and QE? They are using different potential so the lattice
parameters are not be the same. A few % of changing in lattice
parameter (in comparison to equilibrium lattice parameter) can lead to
a huge change in the pressure.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Fri, May 27, 2011 at 6:24 AM, Paolo Giannozzi <giannozz at democritos.it> wrote:
> On Fri, 2011-05-27 at 15:50 +0530, Sanjeev Gupta wrote:
>
>> Herewith, I am putting my input file, here again i am getting pressure
>> too large as compare in ABINIT.
>> Kindly suggest me, why i am getting large pressure.
>
> do you get the same results with the same psedupotentials?
> You should. If you don't, you should first understand why
>
> P.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
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