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
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?
/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
I relaxed my structure within GGA and then run it by the GGA. When I run
mBJ on GGA runining, these errors occur.
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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
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
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
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
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 #
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
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_
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_
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