I was trying hard to get you to work through your own science. I went
"soft" in my last email, indicating the direction (point defect science
101).
However, working out for you how to model this is too far. Maybe someone
else who works on EFG will. Or not.
_
Professor Laurence Marks
"Research
Dear Dr. Marks,
(a). which functionals you recommend.
(b).And how should i model it.
But same method reported for Ta -doped Hafnia. EFG matches very well with
experimentally determined value. Even the assysmetry parameter matched to
accuracy of ~17% (assymetry parameter seems to be sensitive to str
>
> ###Ta substitution for Ti in STO is a n-type semiconductor. Think it
> through.###
> Yes sir. But i do not dope Ta directly. It's by way of nuclear
> transmutation, Ta forms at site of Ti. Hafnium-181 (radioactive and a TDPAC
> probe) is doped in STO. Hf-181 (stable OS: +4) decays into Ta-181 (
Thanks Dr. Marks and Dr. Blaha for the reply.
Yes , force converged and structure relaxation (mini program) for neutral
supercell.
EFG is converged upto required accuracy (EFG data for Ta is attached) for
charged supercell.
###Ta substitution for Ti in STO is a n-type semiconductor. Think it
throug
In terms of OpenBLAS-0.3.9 libraries, in my OpenBLAS-0.3.9/lib, there
are several files as the below: libopenblas_nehalemp-r0.3.9.a,
libopenblas_nehalemp-r0.3.9.so, libopenblas.so, libopenblas.so.0,
libopenblas.a. Are they as same as yours?
I have the following, but you have the same one named "
urs Yu Chen
Compile messages-20200608.rar
Description: Binary data
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Thanks Prof. for detail answer.
Sent from my Samsung Galaxy smartphone.
Original message
From: Gavin Abo
Date: 08/06/2020 10:54 am (GMT+03:00)
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] How to add BoltzTrap2 in Wien2k 19.2
BoltzTraP2 is a separate program and
BoltzTraP2 is a separate program and it reads in files (*.scf, *.struct,
*.energy*) from WIEN2k 19.2. Thus, you do not need to add it to WIEN2k.
If you are using one of the latest Linux distributions that ships with
Python 3, it is usually installed as given on the BoltzTraP2 website [1]
with
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