[Wien] LAPW0 error using mBJ potential

[Marcelo Barbosa]

Thank you very much for all the answers and advice.

Best regards,
Marcelo

> On 19 Apr 2017, at 16:43, tran at theochem.tuwien.ac.at wrote:
> 
> 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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