Please refer to the FAQ QTL-B error: http://www.wien2k.at/reg_user/faq/qtlb.html
I hope this will help.
Oleg
Original message
From: nju...@sina.com
Date: 03-09-2013 21:49 (GMT-05:00)
To: wien
Subject: [Wien] total energy
Hi everybody:
when I use Wien2k to calculate th
Hi everybody:
when I use Wien2k to calculate the total energy, it has some warnings, e.g. "
WARNING: NE limited by NUME in param.inc" or " QTL-B value eq. 7.43 in Band
of energy -0.31938 ATOM= 14 L= 1". However, it can calculate
successfully. My question is with these warnings, the total
Respected Sir,
Thank You sir for your reply.
200 GB is my the disk space not the ram memory.
Here I am writing the complete procedure what I have followed
First I have completed the scf by using the 8*8*8 k mesh.
After completing the scf, I have done the band structure calculation as
follows
Dear Sajjad,
> I made a mistake in case.in0_grr by selecting indxc value 55 instead of 50,
> and I am repeating this mistake for two days :(
In order to avoid such a mistake, you can use init_mbj_lapw script twice. This
script automatically (in its second run) edits case.in0 and sets indxc to
Dear Swetarekha Ram,
On 09/01/2013 06:17 PM, Swetarekha Ram wrote:
I am running wannier function programme.
I have followed the UG and could able to reproduce the example.
Now I was running for other compound, with the perovskite structure.
When I put the command write_win case, I got the erro
Dear F. Tran
Thank you for correction. I made a mistake in case.in0_grr by selecting
indxc value 55 instead of 50, and I am repeating this mistake for two days
:(
True Regards
M. Sajjad
On Tue, Sep 3, 2013 at 3:57 PM, wrote:
> Hi,
>
> you have probably not selected the correct value for indxc
Hi,
you have probably not selected the correct value for indxc in case.in0 or
case.in0_grr. It should be 28 in case.in0 and 50 in case.in0_grr.
I guess that you did it correctly for 0.25 doping.
F. Tran
On Tue, 3 Sep 2013, Muhammad Sajjad wrote:
Dear Wien2k users
I am am running mBJGGA calcu
Dear Wien2k users
I am am running mBJGGA calculations for ternary alloy. the super cell is of
8 atoms and doping is 0.75. For 0.25 doping, the mBJGGA calculations (spin
is involved) have completed with no error, but for 0.75 doping the
following error is appearing.
[msajjad@msajjad SCF75]$ runsp
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