[Wien] LAPW0 error using mBJ potential

Wed Apr 19 17:43:28 CEST 2017

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.barbosa at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at 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, tran at 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.barbosa at gmail.com>
>>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>> To: A Mailing list for WIEN2k users <wien at 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, tran at 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.barbosa at gmail.com>
>>>>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>>>> To: A Mailing list for WIEN2k users <wien at 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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