23.04.2016 04:07, Tarek Hammad wrote:
I am trying to perform spin polarized calculations for Er2Fe14Si3. I
first of all get the structure file of the parent compound namely "
Er2Fe17". Therefore, I substituted Si into Fe atoms. I have used 50
k-points and RKMAX of 7.
However, I got this error:
" Error in LAPW1 'SELECT' - no energy limits found for atom 6 L=
0 'SELECT' - E-bottom -0.10368 E-top -200.00000 " !!!!!!.
I have made one iteration without errors. Write us all information
necessary to reproduce the error.
Does the first structure without silicon pass well?
An advice to all who want to be answered: when you send files better do
it not in text of the letter: ATTACH them (struct files in particular).
Best wishes
Lyudmila Dobysheva
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