es Gutenberg - University
> 55099 Mainz
>
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
> Chithra M Mathew [chithr...@nirmalagiricollege.ac.in]
> Gesendet: Donnerstag, 6. Juni 2024 12:05
> An: A Ma
]
Gesendet: Donnerstag, 6. Juni 2024 12:05
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Mixer error "NEC01 charge leakage too large"
How to use "touch .lcore"
Dr.Chithra M. Mathew
Assistant Professor
Dept of Physics
Nirmalagiri College, Kuthuparamba
670701
How to use "touch .lcore"
On Mon, 23 Jan 2023 at 16:02, Wahid Kamal wrote:
>
> Dear Prof. Laurence Marks and Prof. P. Blaha
> Problem resolved, thanks
>
>
> Le lun. 23 janv. 2023 à 08:31, Peter Blaha a écrit
> :
>>
>> It could be it is some input error.
>>
>> You cannot just modify
Dear Prof. Laurence Marks and Prof. P. Blaha
Problem resolved, thanks
Le lun. 23 janv. 2023 à 08:31, Peter Blaha a
écrit :
> It could be it is some input error.
>
> You cannot just modify case.incup/dn, but must also adapt case.in1 and in2.
> In the scf file, also the integral over the core
It could be it is some input error.
You cannot just modify case.incup/dn, but must also adapt case.in1 and in2.
In the scf file, also the integral over the core density are given. Are
you getting the expected results ?
Of course, putting the 3d electrons into the core will lead to some core
Sorry, I did not notice that you included the version.
"touch .lcore" should help.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has
Which Wien2k & mixer version are you using?
Doing "touch .lcore" may work. I would compare the results.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think
Hi,
I wanted to use the method described by G. Madsen and P. Novak to estimate
Hubbard term, but after changing case.incup/dn the calculation stops with
"NEC01 charge leakage too large" error (using WIEN21)
Using the old version of mixer (wien19), the calculation works without
problem, it only
Your post is too large, but I'll answer here:
Your struct and in1 file for TiC is ok.
I'm not quite sure, why you have at the beginning the *broyd* present
message ?? These files are produced by mixer. Did you run this before,
with the same error or did it go through ?
You had a save_lapw
You probably need to send your case.struct & case.in1. Please look at the
instructions for what is needed.
Also, what version?
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else
Hi,
I am new to Wien2k. I am trying to run the TiC example and MoS2 example from
the user guide using Wien2k_21.1, and I was able to go through all the steps in
init_lapw without any issue, but when I tried to run the scf (via run_lapw –p
–ec 0.0001), I encountered the issue at the mixer step
11 matches
Mail list logo
