Re: [Wien] error in mBJ

narimani wrote: Date: Mon, 10 Sep 2018 14:59:56 From: mitra narimani Reply-To: A Mailing list for WIEN2k users To: wien Subject: [Wien] error in mBJ Thank you for your response. But I have some questions? you say that the mBJ is not technologically appropriate for monolayers or nanolayers with

[Wien] error in mBJ

Thank you for your response. But I have some questions? you say that the mBJ is not technologically appropriate for monolayers or nanolayers with vacuum. Are the results of mBJ for these cases unreliable? If we remove case.in0_grr and correct the value in case.grr, are the results unreliable again?

Re: [Wien] error in mBJ

/wien@zeus.theochem.tuwien.ac.at/msg13354.html FT On Sunday 2018-09-09 21:51, mitra narimani wrote: Date: Sun, 9 Sep 2018 21:51:54 From: mitra narimani Reply-To: A Mailing list for WIEN2k users To: wien Subject: [Wien] error in mBJ Hello dear users I have a problem about mBJ running of

[Wien] error in mBJ

I relaxed my structure within GGA and then run it by the GGA. When I run mBJ on GGA runining, these errors occur. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] error in mBJ

Are you relaxing the structure with mBJ? --- STOP in MINI, FORCES small in mini.error file --- For relaxing a structure you cannot use mBJ, you have to relax it before! Hello dear users I have a problem about mBJ running of monolayer quantu

Re: [Wien] error in mBJ

Please *read* what the message said. The answer is already there. Also, please *read* the user guide about using forces with mBJ. N.B., there is no such thing as "GGA Approach". GGA is a class of functional. On Sun, Sep 9, 2018 at 2:51 PM, mitra narimani wrote: > Hello dear users > > I have a

[Wien] error in mBJ

Hello dear users I have a problem about mBJ running of monolayer quantum well. I relax my structure and run it within GGA approach. This process doesnt have any error and everything goes well. But when I run this monolayer within mBJGGA approach, in cycles after 8 or 9 the errors occur in lcore wi

Re: [Wien] error in mBJ

Make sure you use run_lapw with the '_' underscore, or else it will take run command, which is the same thing as run_lapw, with the non-existent option 'lapw'. Or, just use run (runsp) for spin polarized and never use '_lapw' again. On Fri, Dec 6, 2013 at 8:29 AM, berber mo wrote: > > > > *hell

[Wien] error in mBJ

hello dear users.. i'm using WIEN2k 13.1 with Ubuntu 13.10 x86_64 i have a problem, with mBJ and i follow the instructions in userguide. i try with GaAs structure : berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw prepared GaAs.inm_vresp and changed to R2V in GaAs.in0 Now do:   run_lapw -i 1 -NI    #

Re: [Wien] error in mbj

Hi, There are one or two reasons why this can happen. Some explanations are given in pages 207-208 of the user's guide. Maybe they will help you: www.wien2k.at/reg_user/textbooks/usersguide.pdf‎ F. Tran On Sun, 20 Oct 2013, Amine Slassi wrote: hi, I made a calcule scf with mbj for a systeme w

[Wien] error in mbj

hi, I made a calcule scf with mbj for a systeme with doping. but i found a problem in lapw1. the error appears when the scf close to converge. lapw1.error 'select' - no energy limits found for atom 5 L=1 'select' -E- bottom  -2.32207 E-top -200.000 please help me cordialy_

[Wien] Error in mbj (run_lapw -i 80)

Dear wien2k users and Prof Blaha, I am running the wien2k 13. I want to do my calculation by mBJapproximation but i find this error when i throw the commande below : >> run_lapw -i 80 hup: Command not found. LAPW0 END LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END MIXER END ec cc and fc_