[Wien] LAPW0 error using mBJ potential

[Marcelo Barbosa]

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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