[Wien] LAPW0 error using mBJ potential

[tran at theochem.tuwien.ac.at]

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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