Yea dear Linh, I have used the converged cell parameter from vc-relax
calculation for scf run,
Thnaks,
mohnish
On Sun, Apr 18, 2010 at 8:33 PM, Ngoc Linh Nguyen wrote:
>
> > Dear Hanyu !
> > Thanks for your reply. As you now the default value
> > for
> > the pressure in PWS
On Apr 18, 2010, at 13:30 , mohnish pandey wrote:
> when I am doing scf calculation with the geometrical parameters
> value obtained from the vc-relax calculation the pressure value is
> different from vc-relax final run.
as explained a diverging number of times (even recently): the
plane-wave b
dear mohnish :
I think you should check it carefully again. I don't think it should
be happen. In fact, the stress of scf and vc-relax should be the same.
but if the stress is not the hydrostatic pressure, the result is not
be believed. you have to relax the structure until the stress of the
phase
> Dear Hanyu !
> Thanks for your reply. As you now the default value
> for
> the pressure in PWSCF is 0.5.
This value should be 0.0 as the default value (see in input PW website)
> I am using that value as convergence
> threshold
> but when I am doing scf calculation with th
Dear Hanyu !
Thanks for your reply. As you now the default value for
the pressure in PWSCF is 0.5. I am using that value as convergence threshold
but when I am doing scf calculation with the geometrical parameters value
obtained from the vc-relax calculation the pressure value
Dear users,
I want to do phonon calculation for some structures, but
after geometry optimization when I am using optimized geometry parameters
for scf calculation there is difference in stress of scf calculation and
vc-relax calculation which is changing phonon dispersion. Can any
