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
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
/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
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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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
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
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
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
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
Dear users and developers,
I am using mBJ calculation for NiCo2O4 with a mixed spinel and inverse spinel
structure. The calculation is running fine for more than 20 cycles ( i have
tried twice) and the stops with the lapw0 error
Error in LAPW0 'LAPW0' - case.grr file not present, which is
Hi,
The value in case.grr is the average of (grad rho)/rho in the unit cell.
Apparently some nonsense large value is obtained. Using a smaller mixing
factor in case.inm (e.g., 0.05) may help.
F. Tran
On Thu, 10 Oct 2013, Dileep Krishnan wrote:
Dear users and developers,
I am using mBJ
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
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