Dear users and experts,
So far, we are doing calculations using WIEN2k 11.1 version and we
updated to the latest version of WIEN2k 12.1. Using 12.1 version, the
calculations are not terminated in the 1st iteration (we checked for few
compounds) by giving the following error. While the same cas
Could you post the case.struct, the details of the initialization and
your run_lapw command?
I would like to try to reproduce this, as we are facing a similar
problem with 12.1 in some large cells that are not so comfortable for
further testing (in our case, it happens only with FOR in case.in
I'd expect something else went wrong. The error in line 518 in fermi.F is
atypical.
Are your input files ok ? Are your eigenvalues from lapw1 reasonable ?
Am 01.10.2012 15:43, schrieb yedu kondalu:
> Dear users and experts,
>
> So far, we are doing calculations using WIEN2k 11.1 version and
Defined on line 413 of fermi.F:
REAL*8 :: eb(nume,nkpt,2) ! nkpt
Line 505:
IF(K.GT.2*NKPT) GOTO 900 ! 2*nkpt
Used on line 518:
Eb(num,K,ispin)=E1
Should a factor of "2" be removed (or added) in line 505 (or 413)?
On 10/1/2012 11:54 AM, Peter Blaha wrote:
> I'd expect something else w
Dear Prof. P. Blaha and users,
Thank you very much for your reply.
The job failed in the 1st iteration itself. However, LAPW0 and LAPW1 ENDS
successfully for the 1st iteration. But the eigen values corresponds to
LAPW1 are not printed in case.scf1 using 12.1. But, When I stopped the
calculatio
Definitely, without eigenvalues from lapw1, lapw2 must fail.
I can see that the MATRIX SIZE is different which could be due to different
sphere sizes
(which is possible, since setrmt has been changed). Please check.
Check also all case.output1 files for any possible message/difference.
Probably
With the case.struct that you have sent me, it works fine here:
init -b -rkmax 7 -numk 500
run_lapw -i 1
finalizes one iteration without errors.
Did you succeed to run other cases (TiC ?) with this installation?
Stefaan
Dear Prof. Blaha,
I have checked case.scf1 and case.output1 and observed that no eigen
values printed in case.scf1 after LAPW1 END and WARPING = NaN instead of a
finite value in case.output1, which leads to fail the job without
performing LAPW2 step in the first iteration. How to rectify this
So you find NANs for the WARPING lines, which hints where the problems come
from.
I suspect that case.vns will NOT contain readable numbers for the fourier
coefficients
(search for "PW" in this file and check).
In essence, lapw0 seems to have failed, and probably this is due to problems
with
The attached two patches were tested with a TiC calculation, and the
results were the same, but it was not tested thoroughly on other cases.
The previously reported error for a MBJ calculation also went away. If
you want to use the fftpack library instead of FFTW2 or 3, you can try
to use the
Dear Prof. Blaha,
Thank you vey much your suggestions. We have used FFTW3 for fftwpack
library and the problem for NANs for the WARPING are solved. The
calculations are running fine.
Thanking you sir.
Regards
Yedukondalu
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Dear Prof. Stefaan Cottenier,*
*Thank you vey much for checking my input files. We have used FFTW3
for fftwpack library and the problem for NANs for the WARPING are solved. I
checked for TiC also all the calculations are running fine.
Thanking you sir.
Regards
Yedukondalu
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