.179629588
Zn 0.518669959 0.461130535 0.451741614
Zn 0.255643233 0.281816920 0.236304480
Zn 0.707675339 0.701477941 0.737335773
K_POINTS gamma ! gamma point only
--
-Adwait Mevada
Ph.D. Student,
Gujarat University,
Ahmedabad, Gujarat,India.
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n zone for hcp structure also an hcp?
24 Sym. Ops., with inversion, found
Computing dynamical matrix for
q = ( 0.000 -0.5773503 0.000 )
9 Sym.Ops. (with q -> -q+G )
Thanks & Regards,
Adwait Mevada,
Ph.D. Student,
Gujarat University,
India.
--
-Ad
Dear QE users,
I have simulated Mg70Zn30 using pwscf code. I would like to know if it is
possible to extract interatomic potential from my simulation files. If so
how do I go about it. I am using 5.0.2 version.
Thanks in advance for your help.
Adwait Mevada
Ph.D. student,
Department of Physics
Dear All,
I am trying to find optimal ecutwfc for CaMg2.
As a first step i varied ecutwfc from 30-150 but i found that
energy was fluctuating
I cannot decide what to set for ecutrho if my ecutwfc is fluctuating
, what can be the reason for this? any help in this regard is appreciated.
note : i am
t; (e.g. 8).
>
> Giovanni
>
> > On 23 Oct 2015, at 17:05, adwait mevada wrote:
> >
> > Dear All,
> > I am trying to find optimal ecutwfc for CaMg2.
> > As a first step i varied ecutwfc from 30-150 but i found that
> > energy was fluctuating
> > I ca
has higher number of Kpoints
compared to ecutwfc=80 Ry and also consumes more time
what do you suggest or will data from 10x run be more conclusive?
Thanks for your help.
Adwait Mevada,
Ph.D. Student,
Gujarat University,
Gujarat, India.
On Fri, Oct 23, 2015 at 9:09 PM, adwait mevada
wrote:
>