Dear all,
I want to do some calculations on zeolites (mostly consist of Si, Al, and O).
So far I have realized that the right choice of cutoff, K_POINTS, and
pseudopotential should be done in order to do so. I have two questions here:
1. Are there more parameters than these three to adjust?
List users,
I'm testing convergence on ecutwfc for chromite using USPP. Below are
results of different ecutrho with different ecutwfc. I may be wrong, I think
I should watch the difference of total energy between successive runs till
it's less than 1-2 mRy. But the trend is not apparent in the res
On Tue, 13 Nov 2007, Huiqun Zhou wrote:
HZ> List users,
dear huiqun zhou,
HZ> I'm testing convergence on ecutwfc for chromite using USPP. Below are
HZ> results of different ecutrho with different ecutwfc. I may be wrong, I think
HZ> I should watch the difference of total energy between successiv
Wednesday, November 14, 2007 1:31 PM
Subject: Re: [Pw_forum] Convergence test
> On Tue, 13 Nov 2007, Huiqun Zhou wrote:
>
> HZ> List users,
>
> dear huiqun zhou,
>
> HZ> I'm testing convergence on ecutwfc for chromite using USPP. Below are
> HZ> results of d
hello,When I make a convergence tests for a unit cell ( lattice parameter,
ecutwfc, and k-points), then built a supercell out of the unit cell. in that
case do i need to do convergence tests for lattice vector and ecutwfc beside
reducing the k points along the periodic direction?
Regards,Jaret__
Dear all
I did convergence tests for chromium. The ecut value i obtained for energy
converged to 1mRyd is 60Ryd! which i believe is very high for an Ultra Soft
PP can somebody tell me if i am doing something wrong. Given below are my
sample input file and ecut vs total energy.
&control
calculation
In data 30 settembre 2009 alle ore 17:48:41, udayagiri sai babu
ha scritto:
> Dear all
> I did convergence tests for chromium. The ecut value i obtained for
> energy converged to 1mRyd is 60Ryd! which i believe is very high for an
> Ultra Soft PP can somebody tell me if i am doing something
Dear Lorenzo paulatto I did not understand what you said but i am using
ecutrho=10*ecutwfc.
On Wed, Sep 30, 2009 at 9:30 PM, Lorenzo Paulatto wrote:
> In data 30 settembre 2009 alle ore 17:48:41, udayagiri sai babu
> ha scritto:
>
> > Dear all
> > I did convergence tests for chromium. The ecut
Hi Lorenzo, I did exactly what you said and I got the same convergence chart
on both tests... I'm working with g-alumina and ultrasoft pp... My first
convergence test suggested an ecutwfc value between 50Ry-70Ry... Then I used
ecutrho = 280Ry for the second test... It means that I can use ecutrho =
Hi,
The USPP which includes sp semicore could lead you to that such ecut if it
is not a very good PP. Ecutrho should be about 10-14*ecut and you should
also make sure that the k-point sampling is good enough.
Good luck.
On Wed, Sep 30, 2009 at 2:15 PM, Ary Junior wrote:
> Hi Lorenzo, I did exact
Hello all,
For the phonon dispersion calculation, I've done the convergence test by
'vc_relax' calculation and re-assigned the lattice parameters (celldm(1),
celldm(4), conv_thr, and ATOMIC_POSITIONS). However, my phonon dispersion
still behave a bit weird (negative acoustic frequency, LO-TO split
On Fri, 2012-11-02 at 17:07 -0500, Kyeong-hyun Park wrote:
> I am looking for the way of finding a proper tr2_ph value. Is there any
> convergence test for that? My simulation would run more than 50 hrs, so I
> don't want to just give it a shot with randomly picked value.
unfortunately there is
Hi everyone,
I want to ask whether a converged Ecut and smearing width can be used in
another model. I have a big model (functionalized carbon nanotube) and it's
time-consuming to do scf calculation. I notice Stefano mentioned that Ecut
is not strongly depended on particular configuration. (In top
Dear Users,
I am new to quantum espresso. I appreciate the things that can be done by
quantum espresso. I have some specific queries. I will get to the points
My intention is to calculate bandstructure of GaN nanowire. I have carried
convergence test ( ecutwfc, kpoint , lattice parameters( a,c))
Dear Yangchuan Li,
In principle the values of cut-off are fully transferable, for the same
kind of pseudo potential: As the highest Fourier components are required
due to more localised (ie fastly varying) electronic wave functions close
to the nuclei and there the changes going from one ch
Dear Mondol Anik Kumar,
1) It depends on which quantities you mean hear: The ecutwfc (and
ecutrho, if using Vanderbilt/USPP or PAW) are universal so long as you
have not added or changed new pseudo potentials/PAW data sets; k points,
one can in general estimate the spacing (in reci-procal sp
Thanks a lot , Mr Ari
Regards
Anik
On Sun, Nov 26, 2017 at 7:33 PM, Ari P Seitsonen
wrote:
>
> Dear Mondol Anik Kumar,
>
> 1) It depends on which quantities you mean hear: The ecutwfc (and
> ecutrho, if using Vanderbilt/USPP or PAW) are universal so long as you have
> not added or changed new p
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