Yes this is the recommended procedure. Furthermore, it would
also make sense to consider all properties (DOS, electron density,
EFG, and ETA) with both PBE and mBJ, and to see which method
is the closest to experiment (if available).
On Wednesday 2017-04-19 17:19, Marcelo Barbosa wrote:
Date: Wed, 19 Apr 2017 17:19:35
From: Marcelo Barbosa <marcelo.b.barb...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] LAPW0 error using mBJ potential
Thank you very much for the explanation.
Just one more question…
My goal is to calculate the EFG and ETA at the impurity position and also
calculate the DOS (total and partial) and electron density.
Since the forces cannot be considered when using the mBJ potential, is it a
correct approach to do a PBE calculation to minimize the forces (using -min,
for instance) and get the EFG and ETA values from this calculation but then use
the mBJ potential to calculate the DOS and electron density?
Best regards,
Marcelo
On 19 Apr 2017, at 16:00, t...@theochem.tuwien.ac.at wrote:
Hi,
No, you don't need to modify case.inm_vresp since
mixer with case.inm_vresp is used only to sum up
case.vrespval and case.vrespcor to create case.vrespsum
(vresp is a part of the kinetic-energy density).
FT
On Wednesday 2017-04-19 14:02, Marcelo Barbosa wrote:
Date: Wed, 19 Apr 2017 14:02:43
From: Marcelo Barbosa <marcelo.b.barb...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] LAPW0 error using mBJ potential
Dear Prof. Tran,
The file case.vrespsum was ok but the file case.r2v was empty.
Therefore, I checked the file case.in0 and saw that I had the option N2RV
instead of R2V (after running init_mbj_lapw).
Changing this option, everything worked ok.
After several trials, I found out what happened.
I had a previous calculation in that folder which I had saved.
Therefore, I did a restore_lapw to start from there and ran init_mbj_lapw.
However, I thought that it was probably better to run at least one cycle from
the previous calculation, so I manually changed the case.in0 file from R2V to
N2RV, removed the file case.inm_vresp and did one run_lapw cycle.
After that, i ran the init_mbj_lapw again but this time it didn't change the
file case.in0 from NR2V to R2V.
I discovered that this is due to the fact that I didn’t remove the file
case.in0_tmp (which is also created by init_mbj_lapw) when I removed the file
case.inm_vresp and manually changed the file case.in0.
By removing both files, everything works as expected.
Now, I would like to ask another question…
I want to compare a calculation of a neutral cell to a charged cell.
In the PBE calculation, I increased NE in case.in2c and set 1.0 in the first
line of case.inm.
To do the MBJ calculation of the charged cell, should I also set to 1.0 the
first line of case.inm_vresp?
Moreover, should I set the charge density normalization to YES, as it is in the
file case.inm?
Thank you very much.
Best regards,
Marcelo
On 16 Apr 2017, at 08:16, t...@theochem.tuwien.ac.at wrote:
Hi,
Are the files case.r2v and case.vrespsum ok (are they not
emtpy or do not contain NaN)?
FT
On Friday 2017-04-14 13:44, Marcelo Barbosa wrote:
Date: Fri, 14 Apr 2017 13:44:03
From: Marcelo Barbosa <marcelo.b.barb...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] Fwd: LAPW0 error using mBJ potential
Dear Sirs,
I did a simulation using a simple cell of Ga2O3 with the PBE functional and
then I applied the mBJ potential to get a better band gap and density of states.
This simulation ran without problems.
Then, I simulated a supercell of Ga2O3 with size 1x3x2 and changing one of the
Ga atoms by a Cd atom using the PBE functional and it also ran without problems
(using RKM = 6 and increasing the k-points until the Energy and EFG were
converged enough).
However, when I tried to use the mBJ potential I get the following error:
LAPW0 END
0 LAPW0-Error. Check file lapw0.error and case.output0*.
LAPW0 - Error. Check file lapw0.error.
cat: No match.
stop error
Looking into the file lapw0.error it says
** Error in Parallel lapw0
** lapw0 STOPPED at Mon Apr 10 13:53:09 WEST 2017
** check ERROR FILES!
The file case.output0_grr seems to be ok (x lapw0 -grr -p runs without any
error) but the file case.output0 stops in the part
XC-potentials inside spheres (XCPOT1)
having nothing else written after that.
Could you help me solve this problem?
The steps I took to do the simulation were:
- Ran a calculation using the PBE functional (run_lapw -p -ec 0.00001)
- init_mbj_lapw
- run_lapw -p -i 1 -NI
- save_lapw -d pbe
- init_mbj_lapw
- run_lapw -p -i 80
Thank you.
Best regards,
Marcelo
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