Thank you very much for your proper guidence
On Thu, Aug 20, 2020 at 11:49 AM Peter Blaha
wrote:
> It gives this message, because you made an error when editing the
> run_lapw line in optimize.job.
>
> > ERROR: option 0.0001 does not exist !
>
> You have to write: run_lapw -ec 0.0001; not just
It gives this message, because you made an error when editing the
run_lapw line in optimize.job.
ERROR: option 0.0001 does not exist !
You have to write: run_lapw -ec 0.0001; not just: run_lapw 0.0001
In any case, from the output on the screen for ETEST and CTEST you can
see that the calc
Look at the UG on page 246 (Chapter 12 Trouble Shooting)
*FERMI LEVEL not converged (or similar messages)...*
There are 2 suggestions under this heading. Try these in order. The problem
will be solved.
Regards
Sanjay Pachori , 20 Ağu 2020 Per, 06:10
tarihinde şunu yazdı:
> Dear WIEN2K Users,
> Gr
Dear WIEN2K Users,
Greetings!
I am using WIEN2k_19.1.
After successfully initialize calculations completed using PBE-GGA or
PBE-sol or LDA and WC-GGA potential functional. when I Use to do employing
Volume optimization then I get The* Energy in SCF NOT CONVERGED *after 40
cycles.
starting parallel
Hi, Everybody,
When I did the calculation using wien2k, it is stoped. The part of dayfile is
as follow.**? ? cycle 40 (2013??01??17???18:40:49 CST) (1/60
to go)
> ? lapw0 (18:40:49) 71.8u 0.8s 1:12.92 99.6% 0+0k 0+66936io 0pf+0w>
? lapw1 ?-c ? (18:42:02) 1871.0u 4.9s 31
It seems your calculation is not converging.
>> :CHARGE convergence: 0 0. .9871936
But check it: grep :DIS case.scf
The next hint comes from:
>> > lapw2 -c (19:13:25) WARNING: EF not accurate, new
>> emin,emax,NE-min,NE-max -0.105967616098109
Did it occur more often ?
If yes, you h
It appears that your calculation reached the default maximum number of
iterations (40), so it stopped. If the calculation is not divergent,
you can run more scf iterations until the convergence criteria is met:
run_lapw -NI -i 80
Options to continue and/or change the max. number of iterations
Hi there,
If your system is metallic, you could try to use a finite electronic
temperature to accelerate the SCF convergence. For that you can modify
the third line of case.in2, and set efmod to TEMP and set eval to, say,
0.002.
I hope it helps.
Hong
? 2012-11-01 5:10, Jose Alfredo Camarg
In most cases poor convergence occurs because the problem has been
incorrectly setup. As has been said before, if you do not attach your
case.struct file and let us know which version you are using all that
anyone can do is make reasonable (or unreasonable) guesses. For
instance, for a 56 atom supe
Greetings.
I'm currently studying a 56 atoms
supercell.
In different runs I'm getting the same
problem, there is no convergency at 110 cycles. The value
ETEST oscilates between 0.03-5.0 Ry.
I have already looked up for a possible
solution to this problem in the Mailing-list and followed the
sugg
> I made a calculation but as you can see below, the energy in SCF has NOT
> CONVERGED. In addition, I have no error message.
>
> How can I finished my calculations?
You reached the default maximum of 40 iterations. Just re-issue your
run(sp)_lapw command with as extra switch -NI. This continue
Dear Wien users,
I made a calculation but as you can see below, the energy in SCF has NOT
CONVERGED. In addition, I have no error message.
How can I finished my calculations?
Best regards,
C?line Hin.
Successfully completed.
Resource usage summary:
CPU time : 3481.45 sec.
Max M
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