Close, see inlined
On Thu, Apr 23, 2015 at 9:33 AM, Madesis Ioannis(John)
imade...@physics.uoc.gr wrote:
Laurence Marks Thu, 23 Apr 2015 06:29:49 -0700
Please look in the UG at clmextrapol, and also what is done in the
optimize.job script created by x optimize. The clmextrapol utility
This is why I specified that I work with phonopy. Phonopy, (if you don't
already know) requires all generated structures to be of P symmetry. To be
honest, this is not
always possible since I cannot override Wien2K algorith, which detects possible
symmetries (initialization runs in batch mode,
While there is some rationale to changing the angles to 90, this is in
general not appropriate.
Rather than doing this I suggest working through the examples in the Wien2k
documentation. There are also examples in the Lecture notes on the web
page. This will teach you a lot.
On Thu, Apr 23, 2015
The simplest perivskite is
a=b=c
alpha=beta=gamma=90
A: 1/2,1/2,1/2
B: 0,0,0
O: 1/2,0,0
0,1/2,0
0,0,1/2
space group 221
so, if you have alpha=89.999 you can adjust to 90.
Now, if you have alpha=89.9 you can adjust to 90 for learning purposes, the
calculation will be quite fast, but the
Dear All,
i am using FP-LAPW calculation using WIEN2k for a Heusler system
Fe2-xCoMnAl. i want to calculate the formation energy for the phase
stability of system and find out which site it prefers Mn/Fe/Al site when
Co atom is added.
formation energy = total energy of Fe2-xCoMnAl -total energy
On Thu, Apr 23, 2015 at 05:56:00PM +0530, Shakeel Khandy wrote:
I m a beginner and i want to study a compound of ABO3 type pervoskite with
space group *pbnm*.I have got confused with the atomic positions of
*pbnm *spacegroup.
Although the experimental atomic positions are in my hand,but the
Dear all,
When we calculate the layer structre of P, we get the following erro :
** Error in Parallel LAPW1
** LAPW1 STOPPED at Wed Apr 22 23:51:41 CST 2015
** check ERROR FILES!
Error in LAPW1
Cholesky INFO =1
'SECLR4' - POTRF (Scalapack/LAPACK) failed.
Error in LAPW1
Cholesky
First of all, I want to apologize for sending yesterdays answer to a new
topic.As it probably needs to be erased, you will find it as
msg12195.html. Hopefully, I am not doing the same mistake now.
Continuing, I will copy that text here for proper continuity of the
discussion.
This is why I
Dear Wien2k users
I am doing mBJ calculation for a ternary semiconductor. There are four
options for different parametrization of mBJ:
0: Original.
1: New parametrization (Koller.
2: New parametrization for semiconductors
3: Unmodified BJ potential (Backe.)
I got
I m a beginner and i want to study a compound of ABO3 type pervoskite with
space group *pbnm*.I have got confused with the atomic positions of
*pbnm *spacegroup.
Although the experimental atomic positions are in my hand,but the problem
lies in the negative atomic positions given by experimental
Negative atomic position just means that someone did not properly reduce
them. Just add 1.0, or use them as is, they should be corrected by the
code to their conventional forms.
___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern
Please look in the UG at clmextrapol, and also what is done in the
optimize.job script created by x optimize. The clmextrapol utility is
designed for this type of issue.
___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
On Thu, Apr 23, 2015 at 12:26:02PM +0300, Madesis Ioannis(John) wrote:
This is why I specified that I work with phonopy. Phonopy, (if you don't
already know) requires all generated structures to be of P symmetry. To
be honest, this is not always possible since I cannot override Wien2K
John
1) If you need to use P1 symmetry try a extremely small displacement
of your atoms to force the reduction of symmetry you need.
2) Notice that symmetry is used by the codes to reduce the
computational
effort. The other route is better if you hace time, experience and
the capacity to
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