Dear Shamik,
We can answer your question in many ways.
First of all, DFT is a theory of ground state properties. We thus do not
expect good simulations of excited states properties!
However, we are commonly using DFT to reproduce excited states
properties (optical, magnetic ...), while we
Dear Wien2k users & Experts,
I have a basic question regarding
simulation using different functionals. I have learned that simulation
using mbj would provide more accurate band gap than it is provided by
either GGA or GGA+U or nlvdw. On the contrary, if we want to
Concerning a), I believe you should ignore the "error" as not relevant (at
least that is what I was told).
For b), I believe the extend potential is an experimental feature, I would
not use it.
For c), are you using a core hole (full or patial)? Is your hole spin
polarized? You will get a
I'm not an expert on telnes3, but some comments below.
The WIEN2k 19.1 usersguide [1] on page 202 has:
/case.vtotal (I). Total crystal potential (can be generated by lapw0).
Read if EXTEND POTENTIAL is used./
From that statement, I suppose it means that after a spin-polarized
calculation
Perhaps it's just my system but the WIEN2k 19.1 nlvdw, which has been
compiled with gfortran (gcc version 7.4.0 under Ubuntu 18.04.4 LTS), is
behaving strangely. It seems to get hung up trying to open
$file.outputnlvdw in SCR_nlvdw/vdw.F. In x_lapw, I see
$file.outputnlvdw defined as unit 6.
1) Did you use the P4/m cell it reduces to?
2) Volume relaxation is silly for a nanotube. The only parameter that can
be varied is the c-axis.
3) As said before, changing the in1 file seemed to help for lapw1, but was
the source of the lapw2 problem.
4) Did you ever look at the structure? Almost
Dear Peter Blaha and Laurence Marks
thank you so much for your help.
(1) I structed my structure in this way: by using of lattice
parameter of Ti2C layer the diameter of nanotube was be determined. C
and Ti atoms were located on their site by the polar coordinates. the
atoms located on coaxial
I have a query. nlvdw has been checked for both strongly and weakly bound
materials. But, how much inaccurate the GGA is in comparison to nlvdw?
On Sun, 16 Feb 2020 at 22:06, Tran, Fabien wrote:
> In principle, the nlvdw module requires (much) more RAM than lapw0, lapw1,
> etc. do.
>
>
>
In principle, the nlvdw module requires (much) more RAM than lapw0, lapw1, etc.
do.
From: Wien on behalf of shamik
chakrabarti
Sent: Sunday, February 16, 2020 5:31 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in nlvdw
I am able to run GGA
I am able to run GGA on the same structure & there is no problem of RAM in
that case.
On Sun, 16 Feb 2020 at 21:56, Tran, Fabien wrote:
> And if this was really a problem of RAM, then you need to use more
> computers in order to have more RAM in total.
>
>
> --
>
And if this was really a problem of RAM, then you need to use more computers in
order to have more RAM in total.
From: Wien on behalf of shamik
chakrabarti
Sent: Sunday, February 16, 2020 5:21 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error
Dear Prof. Tran,
Thank you so much for your reply. I got it.
with regards,
On Sun, 16 Feb 2020 at 21:48, Tran, Fabien wrote:
> The RAM of the computer was probably not sufficient and the job got
> killed. For such large systems you need to do MPI parallel calculations by
The RAM of the computer was probably not sufficient and the job got killed. For
such large systems you need to do MPI parallel calculations by adding a line
"nlvdw:..." in the file .machines (see user's guide for detail) and using
option -p (runsp_lapw -p ...). You should also run the other
Dear Sir,
I am replying to each of queries as below;
On Sun, 16 Feb 2020 at 20:35, Laurence Marks
wrote:
> It is probably impossible for anyone to help you with so little
> information, beyond guesses which may be wrong.
>
> 1) What information (errors) are in *.error, *.outputnlvdw,
It is probably impossible for anyone to help you with so little
information, beyond guesses which may be wrong.
1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile, :log
?
2) What omp are you using? What mpi?
3) What is the FFT size you are using, how much memory do you have?
A
Also...When I am running the simulation for simple case like Li, nlvdw
works fine. The error is showing for big structures as has been attached
in the earlier mail. Is it related to large IFFT parameter in case.in0 as
came by default for Li-Sn alloy.
Looking forward to your reply eagerly.
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