Dear Prof. Blaha,
Thank you for your advice, Sir. It's working after
reducing ecut to -9 Ry.
With regards,
On Sun, 26 Sept 2021 at 17:11, Peter Blaha
wrote:
> If it cannot find the Fe 3p semicore states in a reasonable energy
> range, this means that the problem was already in
If it cannot find the Fe 3p semicore states in a reasonable energy
range, this means that the problem was already in the first iteration,
or in fact during initialization.
I'd guess your 2nd atom lost all 3d electrons in the first cycle because
of wrong P states.
Am 26.09.2021 um 09:47 schrieb
Dear Prof. Blaha,
The error has appeared for atom no. 2 which is Fe
& not P. Rmt of Fe was kept to 1.99. Should I reduce Ecut to solve the
issue?
with regards,
On Sun, 26 Sept 2021 at 12:51, Peter Blaha
wrote:
> This comes most likely from core leakage. During init_lap
This comes most likely from core leakage. During init_lapw you have to
reduce -ecut XXX untile the P core states do not leak out anymore.
Am 25.09.2021 um 14:09 schrieb shamik chakrabarti:
Dear Wien2k users,
I was trying to simulate the optimized structure of
LiFePO4. Howev
Dear Wien2k users,
I was trying to simulate the optimized structure of
LiFePO4. However, at the second cycle the error appeared as;
'SELECT' - no energy limits found for atom 2 L= 1
'SELECT' - E-bottom -0.73912 E-top -200.0
I have attached the struct file herewith t
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