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
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
>
>
> 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
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'
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
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 <
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
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 danielma...@gmail.com:
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
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
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
dan...@fluor.quimica.uniovi.es wrote:
Hi,
The SCF calculation stops at the mixing stage
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
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 ?? ??? mizumaki at spring8.or.jp:
Dear Prof. P. Balha,
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 again
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 shamikphy at gmail.com:
Dear wien2k users,
?? ? ? ?
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?
You have not included enough information for anyone to guess. Try doing
rm *bro* ; x mixer
2010/10/7 hossien rahnama h_rahnamay at yahoo.com:
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
,
Sabzevar,Iran
From: Laurence Marks l-ma...@northwestern.edu
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
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
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 with
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)
??? *
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
laurent.baudery at laposte.net wrote:
Dear wien2k users,
I recently compiled wien2k under NEC SX8 but when I try
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