The "NN-error" is pretty clear. You have overlapping spheres, either
because you did not reduce the spheres at all, or not enough for the big
10% coa reduction.
If you have use some RMT-reduction during setup, you may try to rerun
x optimized (or 2Doptimize ?) and use a smaller change, eg.
It failed during the nn step from the error message. Although, there is
not enough information for specifically determining how to resolve it.
You would need to check for example the data in case.outputnn and
analyze it for what went wrong.
In general, one potential cause of the error could
Dears,
During volume optimization getting below error.
Please help me to resolve this issue.
ERROR status in Sr2CoWO6_coa__-10.00
> stop error
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep:
Hi.I think this is due to the following factors:
- set RMT reduction to -1% and mixing factor to 0.1
my greetings **
Nacir GUECHI
Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia
FARES de Médéa, Algeria
Dear all we are facing the following trouble while optimization of spinel
compound.
ERROR status in OPT_vol__-2.0
> stop error
LAPW1 END
LAPW1 END
LAPW0 END
PS: We have did this calculation for -5 0 5 as well but found the same error
Kindly guide to overcome this problem.
Best wishes
Dear Gavin
Thank you. Now the calculation is running well.
Regards
M. Sajjad
On Sun, May 26, 2013 at 10:45 PM, Gavin Abo gs...@crimson.ua.edu wrote:
Change third line
48 48 72 1.0 1
to
0 0 0 2.0 1
or change IFFT-factor to 3
48 48 72 3.0 1
On 5/26/2013 7:27 AM, Muhammad Sajjad
Dear Wien2k Members
I am performing optimization of a ternary alloy. I used the values -5, 0
and 5. for the first two values, it runs quite well but occurs in the third
value and it is
*ERROR status in OPT1_vol___5.0
stop error
XCPOT3 - Error
in cycle 2ETEST: 0 CTEST: 0
MIXER END
CORE
You can try changing the IFFT parameters in case.in0 according to the
info at the link:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016784.html
On 5/25/2013 11:55 PM, Muhammad Sajjad wrote:
Dear Wien2k Members
I am performing optimization of a ternary alloy. I used the values
Dear Gavin
Thank you for your guidance. I am sorry to say that I can not find the
relative solution or might be I am following your instruction in wrong way.
I am displaying the data that OPT.ino contains in my case
*TOT 11(5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)*
Change third line
48 48 72 1.0 1
to
0 0 0 2.0 1
or change IFFT-factor to 3
48 48 72 3.0 1
On 5/26/2013 7:27 AM, Muhammad Sajjad wrote:
Dear Gavin
Thank you for your guidance. I am sorry to say that I can not find the
relative solution or might be I am following your instruction in wrong
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