Dear Poonam Sharma,
> ...in the research papers, I observed that they mention that the U parameter
> they applying on the La 4f shell.
Which papers are you referring too?
In our paper [1] we also applied Hubbard U to La-4f states. Even though La-4f
states are empty, the Hubbard U correction
It works for me
Paolo
On Sat, Aug 28, 2021 at 8:45 AM Jibiao Li wrote:
> Dear QE developer,
>
> Here I am reporting a bug in neb. It exits in QE6.8 and the developer
> version rather than the old versions. The problem is the output file
> stopped at the first iteration and did not get updated,
OK, AFM is better, with a 16x16x16 k-points giving
Sum Z=
-0.593270 -0.008650 -0.058780
-0.003160 -0.376400 0.020880
0.005240 0.009030 -0.409380
for 42 atoms in the 5-fluoroferrocene example.
Here are my conclusions:
1. asr is broken. It doesn't do anything.
2. FM is broken and does not conve
Sorry, Paolo, I just found its a problem of job submitting format. When I added
2>1&1 to the end of the command: mpirun -np 50 neb.x -inp ufu.neb.inp
> ufu.neb.out, everything goes smoothly. Thank you for your time.
Jibiao Li
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