Taking into consideration what you and Ari said, I changed my input file
to this (decreased the number of atoms and decreased the K points). Do
you think it will converge?
It's hard to say, just by looking at it. It think you should try to run
it. I would recommend starting with fewer than 192 C
Hi,
I'm learning the wannier90's example05 which includes a pwscf's nscf
calculation. The input file is located here:
https://github.com/wannier-developers/wannier90/blob/2f4aed6a35ab7e8b38dbe196aa4925ab3e9deb1b/examples/example05/diamond.nscf.
In the input file for this example, it uses the foll
On 30/06/2020 13:07, Hongyi Zhao wrote:
As you can see, it uses 0.0156250 as the weight of all k-points. I
can't figure out how to obtain this value.
How much did you try? You have 64 k-points, the weights are all equal,
what could possibly be this value? Anyhow, here is the magic:
1/64=0.01
Hello Hongyi,
I updated the version of wannier to the latest stable one wannier90-3.1.0
and made a QE MR:
https://gitlab.com/QEF/q-e/-/merge_requests/979
Although as said previously, it will most likely have no impact on EPW
calculations.
Indeed EPW uses the library version of wannier90 and ther
Dear Hongyi,
As Giovanni mentioned, if you use the QE develop branch from GitLab, then
the pw2wannier90.f90 from the QE branch is the one you should use.
The pw2wannier90.f90 in the Wannier90 repo is an old one used to patch
older versions of QE.
Best,
Samuel
On Fri, 26 Jun 2020 at 05:01, Hong
On Tue, Jun 30, 2020 at 7:35 PM Samuel Poncé wrote:
>
>
> Dear Hongyi,
>
> As Giovanni mentioned, if you use the QE develop branch from GitLab, then the
> pw2wannier90.f90 from the QE branch is the one you should use.
>
> The pw2wannier90.f90 in the Wannier90 repo is an old one used to patch olde
On Tue, Jun 30, 2020 at 7:30 PM Samuel Poncé wrote:
>
> Hello Hongyi,
>
> I updated the version of wannier to the latest stable one wannier90-3.1.0 and
> made a QE MR:
>
> https://gitlab.com/QEF/q-e/-/merge_requests/979
Thanks for your updating.
>
> Although as said previously, it will most lik
On Tue, Jun 30, 2020 at 7:12 PM Nicola Marzari wrote:
>
> On 30/06/2020 13:07, Hongyi Zhao wrote:
> > As you can see, it uses 0.0156250 as the weight of all k-points. I
> > can't figure out how to obtain this value.
>
> How much did you try? You have 64 k-points, the weights are all equal,
> what
I have been running my optimization calculation on my WN slab for 6 hours.
>From iteration 1 to iteration 500 my energy value has been changing to the
10^-2 or less. Do you think my energy value is going to converge but needs
more time or is there a problem (and if so, how can I fix it)? This is th
Experts/ Friends,
I have calculated Band structure for Cu2MnAl. SCF run shown
this error "Check: negative core charge= -0.41". And Band Calculation
shown this error
" Error in routine cdiaghg (515):
S matrix not positive definite" and program stopped.
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