Dear Prof. Blaha & all,
I may have solved the problem by following the FAQ
on the wien2k website. I have reduced the mixing parameter to 0.05 & have
changed the scheme to PRATT. It has already run for 3 cycles without
showing any error. As advised in FAQ I will change
20.03.2021 20:49, Peter Blaha пишет:
I checked the files you sent in the large emails.
...
Did you run a normal GGA calculation first ??
GGA with 10kp in FBZ does not show any error for three iterations in my
computer.
So, yes: give us the details with which we can repeat the error.
Best
I checked the files you sent in the large emails.
This is NOT a B3LYB calculation (I was curious anyway because of the
large cell)
The scf1up file shows;
LDA+U potential added for atom type 9 L= 2 spin up
and all other TM atoms.
So what are you really doing ??
Did you run a normal
I doubt that anyone can give you a sensible answer without more
information, for instance kmesh, RKMAX, sp or not, AFM or FM. which W2k
version, is it B3LYP GGA or hybrid?
Addendum. This looks like a slightly disordered spinel. Why P1, almost
certainly that is wrong.
On Sat, Mar 20, 2021 at 6:20
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