87 Dresden
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jihoon Park
[maximumenergyprod...@gmail.com]
Gesendet: Sonntag, 29. November 2015 22:28
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] o
Hi,
Do you have also a proper case.indm(c) for lapwdm? Are you sure that the
orb and lapwdm packages were executed (check :log or case.dayfile)?
The best is maybe that you attach case.scf such that we can see what's
going on.
F. Tran
On Sun, 29 Nov 2015, Jihoon Park wrote:
Dear Dr. Tran,
I h
Dear Dr. Tran,
I have adapted natorb, iatom, etc. to all of my calculations as already
given in my previous e-mail as an example.
Since I tried to look the difference of energies between small U and large
U, the U values varied from 0.07 to 0.29 eV.
All my best,
Jihoon Park
On Thu, Nov 26, 201
Did you adapt natorb, iatom, etc. to your particular case?
Also, 0.07 Ry is a very small U which is one order of
magnitude smaller than usual values.
F. Tran
On Thu, 26 Nov 2015, Jihoon Park wrote:
Dear users,
This is my case.inorb file.
1 2 0 nmod, natorb, ip
Dear users,
This is my case.inorb file.
1 2 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 2 iatom nlorb, lorb
2 1 2 iatom nlorb, lorb
1
Yes, I used it.
On Wed, Nov 25, 2015 at 1:15 PM, wrote:
> Did you use run calculation with the -orb flag: runsp_lapw -orb
>
>
> On Wed, 25 Nov 2015, Jihoon Park wrote:
>
> Dear users,
>>
>> I have tried to add GGA+U with different U values, but always get the
>> same total energies.
>> The steps
Did you use run calculation with the -orb flag: runsp_lapw -orb
On Wed, 25 Nov 2015, Jihoon Park wrote:
Dear users,
I have tried to add GGA+U with different U values, but always get the same
total energies.
The steps that I did are as follows:
1. Do spin-polarized calculation.
2. setup spin-o
Dear users,
I have tried to add GGA+U with different U values, but always get the same
total energies.
The steps that I did are as follows:
1. Do spin-polarized calculation.
2. setup spin-orbit coupling and orbital pot (DFT+U) together.
3. Run
This procedure is very simple and straightforward, b
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