I checked your results.
In this situation, i prefer to remove zero-strain (e=0) from your calculations.
It behaves as a bad-point (energy jump)
Can you send me the energy of zero-strain
for c11, c33, c66 ,... calculations?
In our previous research( int.J.Electrochem.Sci.,8(2013)12252-12263)
,we
Dear WIEN2k experts and users,
I am a beginner of WIEN2k. The version is WIEN2k_21.1. Now, I am learning to
calculate the effective U following the note ??Calculating the effective U in
APW methods. NiO?? by Georg K.H. Madsen and Pavel Novak. I have two problems
about this topic.
One is
I just ran the tetragonal structure under the orthorhombic symmetry. Now, the
energy vs. strain curve is indeed smooth without a jump. Thank you.
Before with the tetragonal symmetry (e=0),
-0.25
-4018.092634
-0.1
-4018.09269
0
-4018.091181
0.1
-4018.09269
0.25
-4018.092634
After calculating the
Thanks. I will check and inform you.
With best,
Morteza
On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken
wrote:
#yiv2702411242 filtered {}#yiv2702411242 filtered {}#yiv2702411242 filtered
{}#yiv2702411242 filtered {}#yiv2702411242 p.yiv2702411242MsoNormal,
Prof. Jamal,
Thank you for your reply. I just emailed you with the requested files. I also
have included *.outputeos, which was used to calculate the elastic moduli at 0
GPa.
Sincerely,
Ken
From: Wien on behalf of Morteza Jamal
via Wien
Date: Monday, November 14, 2022 at 4:22 AM
To:
Prof. Blaha,
I apologize for not noticing the exceeded size limit of the email.
Thank you for your comments, especially on calculating the low-symmetry
structure in high symmetry.
Sincerely,
Ken
From: Wien on behalf of Peter Blaha
Date: Monday, November 14, 2022 at 3:29 AM
To: A Mailing list
I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc
0.01).
Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar
and zip files till check them (m_jama...@yahoo.com)
Please see:
http://wien2k.at/reg_user/unsupported/bad-point.mkv
Hi,
Your procedure should be ok.
I guess it is a problem with compiler/mkl version ???
You may also try to recompile SRC_lapwso with -Dold_scalapack
Also: You are using the mpi-parallel version + k-point parallel. (the
error is in the diagonalization using mpi). Can you setup the
Your email must be smaller than 40 kB
A couple of comments:
Very small distortions are always problematic. When do you consider a
certain symmetry fulfilled ? Due to the limited digits of certain
numbers rounding problems (or factors like sqrt(2), or cos(45), ... may
cause such rounding
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