as suggested by other.
try to consider metallic nature and use different value of degauss and see
plot of total energy.
hopefully, it will work!
enjoy
sanjeev
On Thu, Mar 6, 2014 at 12:27 PM, Bramha Pandey wrote:
> Hi Mitul,
> As Prof. Paolo has pointed out that this system shows nature of
Hi Mitul,
As Prof. Paolo has pointed out that this system shows nature of metal so do
the calculation treating it as a metal.
In module, You have to write down the below three terms.
occupations = 'smearing' ,
smearing = 'mp' , > this is may be others also
see the
I changed the value of ecutwfc = 80 and ecutrho = 880 but the calculation
is still not converging. In my calculations, I didn't add degauss in my
input file, so it was using the default value of 0. Can you please suggest
how much should I keep my degauss value at? Also, should I change smearing?
Dear Mitul and Chugh,
(1) points will not affect any more and ignored by code itself.
(2) points is a valid point because you are using
ecutwfc = 40,
ecutrho = 320,
But by seeing the Si and Li USPP pseudo, it is suggested that
ecutwfc is 38 and 78 for Si and Li respectively so used max one about
Mitul
1. namelist is used only if Calculation is 'VC-RELAX' or 'VC-MD'.
2. Are you taking converged values of ecutwfc and ecutrho (if not, first
optimize these two)?
Hope this helps!
Manjusha
Department of Chemistry
IIT Kanpur
> Dear QE users,
>
> I am a beginner in electronic structure
Dear Mitul
,
You can try with apply a small value of smearing and degauss in your system
because of Li nature is metallic.
On Wed, Mar 5, 2014 at 12:33 PM, Mitul Mundra wrote:
> Dear QE users,
>
> I am a beginner in electronic structure calculations and I have been
> trying to do relax
Dear Mitul Mundra
Use electron_maxstep > 100,
(100 is Defult )
- Original Message -
From: "Mitul Mundra" <mit...@iitk.ac.in>
To: "PWSCF Forum"
Sent: Tuesday, March 4, 2014 11:03:15 PM
Subject: [Pw_forum] Convergence problem for relax calculation
Dea
s Default )
>
>
>
> __
> From: "Mitul Mundra"
> To: "PWSCF Forum"
> Sent: Tuesday, March 4, 2014 11:03:15 PM
> Subject: [Pw_forum] Convergence problem for relax calculation
>
>
> Dear QE users,
>
>
> I am a begin
Dear QE users,
I am a beginner in electronic structure calculations and I have been trying
to do relax calculations for my system. The input and output files are
attached along with this mail. My calculations are not converging and I
have tried a number of changes discussed on our forum earlier.
