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
ndet: 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 case.incup/d
Dear Prof. Blaha,
Thank you for the answer.
You are correct. I have set too tight convergence for force relaxation and
stopped the calculations manually when the forces were reasonably small.
I missed the fact that in this case the mixer should be changed "by hand"
and the atoms in the structure wi
You did probably previously a minimization (-min) with PBE, which did
not converge or you stopped it manually.
In any case, you still have in case.inm a line with: MSR1a
Edit this file and change to MSR1.
PS: restore the pbe structure. You made a relaxation with completely
wrong forc
Dear wien2k community,
I faced a strange problem in lmbj calculations with WIEN2k 23.2.
For an intermediate size system (57 atoms, CsPbBr slab with organic ligands
and some vacuum):
1) I did structure relaxation with PBE,
2) "restored" result into another directory,
3) made a few iterations to have
Greetings,
I am trying to calculate ELNES from the published Mn3O4 structure. I removed
the symmetry as I want to add core hole later. The SCF terminates with an error
(in this case at cycle 70, although the number of cycles seems to be variable).
Despite setting Energy 0.1 Ry as the convergenc
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 den
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
l
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 th
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 wh
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 hap
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 co
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 ha
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 (
>
>
> I immediately tried and '*semicore band-ranges too large' **Error *
> disappeared but it showed '*Mixer - Error, No feasible Pratt step'* Error.
>
This occurs when you try and run MSR1a and the RMTs are overlapping.
You should check that the first line in your case.inm has "MSR1" not
"MSR1a"
Dear Technicians of WIEN2k,Hello, I am am user of WIEN2k v18.2.I have a problem of SCF calculations of my system. (The input and results are in below.)My system contains Gd, C and Mn atoms in slab cell.When I calculate the SCF cycle with DFT+U and DFTD3, it showed 'semicore band-ranges too large'
occurs only when I do spin-orbit calculation.
Thanks,
Fhokrul
*From:* Wien on behalf of
Laurence Marks
*Sent:* Wednesday, October 4, 2017 11:38 AM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] mixer
Normally this means that one of the other programs (lapwso, lapw2 etc)
crashed. Please check the *.error files & *.dayfile
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.ed
Dear Paresh,
Please show your HPC administrator the file W2kutils.c lines 54-56. It is a
warning, not a fatal error, but it is not clear why this is occurring on
your system. It may be simpler to send me his email.
On Wed, Sep 28, 2016 at 9:42 AM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in>
Dear Prof. L. Marks,
I tried a lot with our HPC administrator to resolve the *mixer* *error*
problem but could not resolve the issue. Our HPC administrator want to know
what could be the reason for the warning message that I am getting in
error.file as
"
* ulimit: stack size: cannot modify limit
Thanks for pointing me in the right direction. It was a typo. Now it is
working.
2015-04-14 15:54 GMT+02:00 Daniel Menendez :
> Thanks for pointing me in the right direction. It was a typo. Now it is
> working.
>
>
>
> 2015-04-13 18:31 GMT+02:00 Laurence Marks :
>
>> You structure is wrong; Atom
You structure is wrong; Atom C2 is 0.5 Angstroms from a symmetry
equivalent. Presumably a typos of some sort and/or partial occupancies
in a CIF file.
On Mon, Apr 13, 2015 at 11:23 AM, Daniel Menendez
wrote:
> Hi,
>
> The SCF calculation stops at the mixing stage (mixer) after the first
> iterati
Hi,
The SCF calculation stops at the mixing stage (mixer) after the first
iteration.
I tried to execute each program step by step
lapw0 lapw0.def
lapw1 lapw1.def
lapw2 lapw2.def
lcore lcore.def
x dstart -lcore
mixer mixer.def
and I get:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Dear Prof. P. Balha,
Thank you very much for your help.
I examined the mixer.error file.
mixer.error files are described as follows.
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 1 2
'ROTDEF' - atomposition of jatom 0.00
Dear Prof. P. Balha and WIEN2k users,
Please tell me how to resolve this problem
I calculate the band structure of Laves phase compound CeFe2. (Space Group
#277)
In lapw2 sequence, error occurred and program is stopped.
And then, error messages were described as follows;
Calculating CeFe2 in
Sorry, but nobody can help you with this kind of information.
The error is probably in mixer, not in lapw2 as written below.
ls -als *.error
examine the content of a non-zero error file.
Am 18.05.2011 16:09, schrieb ?? ???:
> Dear Prof. P. Balha and WIEN2k users,
>
> Please tell me how to resol
You have an error in how your problem was setup, there is something
wrong with your symmetry operations. You need to restart, and accept
changes in the struct file as well as pay attention to errors during
the initialization..
2011/5/18 ?? ??? :
> Dear Prof. P. Balha,
>
> Thank you very much for y
Dear wien2k users,
We were running a SCF on A2BC type materials.
After few iterations it got stopped by showing an error *mixer.def failed*.
In the corresponding error file it was written that "*error in mixer*". We
have created a fresh directory and run a fresh SCF agai
1. Look in case.dayfile for information
2. Look in :log for information
3. Look in case.outputm for information
4. Look in case.scfm for information
We can only point you in the direction to look for information.
2011/3/29 shamik chakrabarti :
> Dear wien2k users,
> ?? ? ? ? ? ? ? ? ? ? ? ? ? We
You have to read the UG more carefully.
It does NOT say you should change TOT to FERMI while running a scf cycle.
Only once the scf cycle is finished, you may proceed with optics.
Am 07.10.2010 17:42, schrieb hossien rahnama:
> Dear Marks,
> Thank you for your reply. There is not any errors wit
You have not included enough information for anyone to guess. Try doing
rm *bro* ; x mixer
2010/10/7 hossien rahnama :
> Dear Wien2k users,
>
> Hi, According to user guide, for calculation of optical properties, I have
> changed TOT to FERMI in Case.in2. but ?I have faced with following error in
>
,
Sabzevar,Iran
From: Laurence Marks
To: A Mailing list for WIEN2k users
Sent: Thu, October 7, 2010 6:31:07 PM
Subject: Re: [Wien] mixer error
You have not included enough information for anyone to guess. Try doing
rm *bro* ; x mixer
2010/10/7 hossien rahnama
Dear Wien2k users,
Hi, According to user guide, for calculation of optical properties, I have
changed TOT to FERMI in Case.in2. but ?I have faced with following error in scf
calculations:
?>?? stop error
?
mixer? 00403229? Unknown? ???Unknown? Unknown
libc.so.6? 2A
Dear wien2k users,
I recently compiled wien2k under NEC SX8 but when I try to execute the TiC
exemple I get an error for mixer :
STOP? LAPW0 END
STOP? LAPW1 END
??? * 252 Floating-point zero divide PROG=lapw2 ELN=574(4000b9990)
??? * 253 Invalid operation PROG=lapw2 ELN=574(4000b9990)
??? * 253
It looks like it is lapw2 not mixer. Try compiling with some debug
options so the line number and other information is available.
On Sat, Sep 26, 2009 at 8:25 AM, laurent.baudery
wrote:
>
> Dear wien2k users,
>
> I recently compiled wien2k under NEC SX8 but when I try to execute the TiC
> exempl
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