Thank you very much for all the answers and advice. Best regards, Marcelo
> On 19 Apr 2017, at 16:43, t...@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.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 >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> Wien@zeus.theochem.tuwien.ac.at >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> SEARCH the MAILING-LIST at: >>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien@zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> SEARCH the MAILING-LIST at: >>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
