Dear Prof. Blaha,
I am sorry that still I am with the same problem.
I do not find any in the qtl file. I also tried with the qtl program
to generate case.qtlup/dn. I could not get rid of the problem of missing
data points.
Additionally, I tried with calculating the same for another similar
Maybe there are in the qtl file ?
Check the bands with energies just below EF.
Alternatively, try the qtl program to generate case.qtlup/dn
Am 21.11.2011 17:24, schrieb J. K. Balamurugan:
Dear Prof. Blaha,
Thanks for the suggestions. There is no NaN in either case.qtlup/dn file.
I
Check case.qtlup/dn. Are there some NaN as well ?
It could come from some not well set energy parameters.
Am 21.11.2011 02:58, schrieb J. K. Balamurugan:
Dear Wien2k developers and users,
I am using Wien2k 11.1 version for calculating band structure thee and DOS of
some non-magnetic and
Dear J K and everyone else: The instructions below were helpful in solving a
problem
With tetra producing some DOS and partial DOS values as 'NaN' despite the lack
Of an 'NaN' in the corresponding case.qtl file. To fix just add the flag
(-fp-model precise) below at the end
Of this line in the
Dear Prof. Blaha,
Thanks for the suggestions. There is no NaN in either case.qtlup/dn file.
I could find full data plot when the total DOS for spin down electrons
alone is selected in the Edit input-file for TETRA menu. The problem of
missing data persists if I select the partial DOS of
I can see that you have NaN (not a numeric value) in the
data file.
Unfortunately, I cannot tell you anything why this happens,
because you do not tell me anything.
PS: send email WITHOUT html-format, and not 4 pictures at once.
It is rather clear that when the data file is not ok, the
Prof. Peter,
I thank you for the quick reply. I am sorry about the number of files that
I had attached and had given less information. I am sending that problem to
Wien2k mailing ID again with more information and only two files. I hope
that this will be helpful to the other users also.
With
Dear Wien2k developers and users,
I am using Wien2k 11.1 version for calculating band structure thee and DOS
of some non-magnetic and magnetic systems. Fewer times I find that in the
DOS plots and in the DOS data file a portion of data is missing! I use
PBE-GGA functional with 1000 k-points and
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