Dear Users,
Greetings!
I am using WIEN2k_19.1. When I run scf calculation using WC potential
functional, I found this error.
forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
---
Kindly tell me the solution.
Thanks !
Dear Wien Users,
I got StructGen and Initialization for SrTiO3 in spin-polarized case.
After that I got SCF scycle, it worked. Then I ran initso_lapw command
in a terminal.
Then I ran another SCF Scycle which contains initso_lapw. And I got this error:
forrtl: severe (174): SIGSEGV, segmentati
Dear w2k users and developers,
I am facing an error as follows
error: command WIEN2k_14.2_TGZ/mixer mixer.def failed
> stop error
I did not encounter this error before. All my calculation was running fine
with this version of wien2k . I tried to run single point calculation on
three
diffe
As stated in the mailing list guide
http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/
"You need to supply more info (what did you do so far?, what was the
specific task?, what is in the error and output files,... maybe we need the
struct-file, the scf-file or an input-file, as an attach
I have just installed WIEN2K and trying to do SCF calculation for TiC.
in cycle 15ETEST: .000123255000 CTEST: -.0002173
ec cc and fc_conv 0 1 1
MIXER END
CORE END
LAPW2 END
forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
LAPW1 END
LAPW0 END
hup: Command
It is not an error, it is an informational (info) message that you can
safely ignore. It appears that your calculation is working fine. The latest
version (19.2) won't show this message, you appear to be using an older
version.
_
Professor Laurence Marks
"Research is to see what everybody else
Yes Sir, I am using 19.1 version.
Thank you very much !
On Fri, Aug 28, 2020 at 1:21 PM Laurence Marks
wrote:
> It is not an error, it is an informational (info) message that you can
> safely ignore. It appears that your calculation is working fine. The latest
> version (19.2) won't show this me
Unfortunately it is not possible to work this out using what you sent.
Please do
1) cat *.error
If any of the files except mixer.error contain information, that means that
the error occurred there. You will have to analyze what went wrong.
2) Recompile mixer with -traceback (for ifort) added. I r
Thank you very much for the reply.
I tried "cat *.error " and got Error in MIXER.
I had already checked by recompiling it as I found the same information
give by you in mail archive. But that did not work. Here I have mentioned
the path through which I have compiled my w2k code.
current:FOPT:-FR
Two things:
a) Attach the struct files (e.g. BFO.struct & CaRuO3_SP.struct)
b) Send BFO.scf, BFO.scfm and BFO.outputm to my private email (as they may
be too large for the mailing list).
c) In SRC_mixer, do
cp mixer.F mixer.F_hold
then edit mixer.F and put an "!" at the beginning of the line wit
It happened in cycle 2 or 3 for the 2 examples !
Is this reproducible when you start another runsp_lapw after
rm *.broy*
-
Is it reproducible when using only k-parallel setup, but no mpi ??
Examine case.clmvalup/dn if you see any NANs in this file.
On 09/22/2016
Yes . It was reproducible when I started runsp_lapw after rm *.broy* . But
to check for the actual error I had started from the beginning again. Here,
I faced the problem. These calculation were done successfully before.
Suddenly, I start facing the problem. I also checked case.clmvalup/dn but
the
Hello Sir,
Here I have attached my case.struct files.
On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:
> Yes . It was reproducible when I started runsp_lapw after rm *.broy* . But
> to check for the actual error I had started from the beginning again. Here
I used your BFO file (some comments later) with the same anti-ferromagnetic
starting point. I can get essentially the same :DIS values as you have, but
I do not get an error. Suggestions:
1) Download SRC_mixer from the main Wien2k web page. There might be a bug
that has already been fixed.
2) Edit
Thank you very much. I will go through your suggestions and let you know .
On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks
wrote:
> I used your BFO file (some comments later) with the same
> anti-ferromagnetic starting point. I can get essentially the same :DIS
> values as you have, but I do not
Hello Sir,
Would you please tell me how to compile *only mixe*r with the compilation
options removing -assume buffered_io . Shall
I remove it from compilation options while doing ./siteconfig_lapw and then
only compile mixer ?
Kind Regards
Paresh
On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra
That will work. Afterwards change the compile options back but don't
Recompile.
---
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.edu
Corrosion in 4D http://MURI4D.numis.north
Hello Sir,
I recompiled through new SRC.mixer as per your suggestion but getting the
same error. I also noticed one thing in that It does not generate
case.scfm file during the calculation. Could that be a problem ? The error
occurs only in wien2k which has installed in the HPC . But, when I tr
Does the error have any other information, or is it exactly the same. Did
you comment out the W2kinit call as I asked?
I suspect that there is something wrong with the lapack calls on your HPC
system, but I don't have enough information to say -- I am guessing.
On Fri, Sep 23, 2016 at 9:44 AM, Pa
It also says "Segmentation fault (core dumped)" just before the error and
Yes I commented out the W2kinit call. But it did not generate case.scfm
files. Shall I send the lapack path that I have provided in my .bashrc
files ? Or If any other information you need I can provide to detect the
problem.
Please put -C into the compile options and recompile mixer.
It should give you the subroutines and line numbers where the
segmentation fault occurs.
If it does not create any case.scfm, the problem should be very early.
Am 23.09.2016 um 17:07 schrieb Paresh Chandra Rout:
It also says "Se
Hello Sir,
I tried with -C option it did not give any further information . The
problem still persist but it gave me case.scfm file now.
Kind Regards,
Paresh
On Thu, Sep 22, 2016 at 7:13 PM, Laurence Marks
wrote:
> Two things:
>
> a) Attach the struct files (e.g. BFO.struct & CaRuO3_SP.struct
Please send the case.scfm.
That it did not exist does not say anything, as with buffered_io the file
is only written when the output that would be written to that file has
exceeded the buffer size for io that is being used.
Did a line number for the fault get printed?
I suspect that this is a mk
Sep 23, 2016 at 11:02 PM
> Subject: Re: [Wien] error in SCF calculation
> To: A Mailing list for WIEN2k users
>
>
> In the *seq-err.txt *file one line number 30 get printed with some
> warning message . I have attached the files kindly find the same.
>
> On Fri, Sep 23,
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