Thank you Sir. I got it! I should put 4.98 for LiAB2.
On Mon, 11 Mar 2024 at 19:21, Peter Blaha wrote:
> Putting RKmax=5 is almost right. Actually you should even put it
> accurately to 2 digits after the comma.
>
> Am 11.03.2024 um 14:15 schrieb shamik chakrabarti:
> > Dear Wien2k users,
>
Putting RKmax=5 is almost right. Actually you should even put it
accurately to 2 digits after the comma.
Am 11.03.2024 um 14:15 schrieb shamik chakrabarti:
Dear Wien2k users,
I am trying to calculate lithiation voltage
of AB2 compound. For that I have two opti
Dear Wien2k users,
I am trying to calculate lithiation voltage of
AB2 compound. For that I have two optimized structures of AB2 & LiAB2. Now,
the minimum Rmt at AB2 is 1.8 & hence if I put Rmt*Kmax=7, it would give
Kmax 3.89. Again, the minimum Rmt of Li in LiAB2 is 1.2
Ups.
Here it comes.
Am 11.03.2024 um 13:26 schrieb balabi via Wien:
Dear Prof. Peter Blaha
Thank you so much for your reply! But I can not find your attachment of
bravai.f.gz
best regards
-- Original
Dear Prof. Peter Blaha
Thank you so much for your reply! But I can not find your attachment of
bravai.f.gz
best regards
-- Original --
From:
Hi,
Thank you very much for your report. I can confirm the problem.
Both, for bct and bco lattices (body-centered tetragonal or
orthorhombic) kgen enforced in default modes equal divisions of the
reciprocal lattice vectors (as it should be for bcc). This was not a
good choice and the selectio
A structure optimization of a magnetic structure with several TM atoms
may take many iterations.
You should probably start out with a normal
runsp -fc 2 -orb -p -i 80 (it may not converge in 40 cycles ?).
Then inspect the forces. How large are they ? If they are larger than 5
mRy/bohr, it
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