Yes Occupation Numbers. For each k-point are first printed all the
computed eigenvalues and then occupation for each KS state.
On 31/08/20 11:57, Yuvam Bhateja wrote:
Dr. Pietro,
Sorry for putting another question in a thread.
When you said fractional occupation, from where are you reading the data?
Are you saying on the basis of data written below
"k = 0.0000 0.0000-1.0000 ( 4508 PWs) bands (ev):"
or the "Occupation numbers."
I apologize in advance if it is a stupid question, I am very new in DFT.
Regards
Yuvam Bhateja
On Mon, 31 Aug 2020, 1:47 pm Pietro Delugas, <[email protected]
<mailto:[email protected]>> wrote:
Hi
from the results of your calculation you have fractional
occupations. Does the literature report this material as
insulator or as metal ?
It might be that this fractional occupations are caused by the
wrong dispersion of the some atomic states. This a very well known
problem of LDA or PBE with localized d or f atomic states. One way
to correct this behavior is using LDA+U approach.
I hope this helps
regards
Pietro
On 31/08/20 09:46, tanmay chaki wrote:
Dear sir,
As your suggestions I have changed the required things. But I got
total magnetization zero. but this compound has a magnetic moment
which is reported in the journal. I have attached the input and
output file. please help me to do correct calculations.
Thanking you.
Tanmay Chaki
Research Scholar
N.B.U
On Fri, Aug 28, 2020 at 11:16 PM tanmay chaki
<[email protected] <mailto:[email protected]>> wrote:
Thanks for your suggestions
On Fri, 28 Aug, 2020, 10:43 pm Yuvam Bhateja,
<[email protected] <mailto:[email protected]>> wrote:
Hey,
As per my knowledge, there's no specific pseudopotential
for spin calculation.
You need to use commands like nspin and
starting_magnetization in order to start your spin
calculation.
Your choice of XC Functional can affect the results in
your spin calculation.
Let me know if it helps.
Regards
Yuvam Bhateja
On Fri, 28 Aug 2020, 10:38 pm tanmay chaki,
<[email protected] <mailto:[email protected]>> wrote:
Hello QE users,
Is there any specific Pseudo potential for spin
polarized calculation?
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