Dear Wien2k users,
I am trying to analyse charge transfer in DyAl2. I ran the AIM program, the
case.inaim and case.outputaim are as follows:
*case1:*
*case.inaim*
SURF
1
20 0.0 1.5707963267949
20 0.7853980 2.35619
0.07 0.8 4
1.65 0.1
3 3 3
IRHO
WEIT
30
END
*Case.outputaim*
RHOINTE
Are you sure that the that and phi meshes are ok ??
20 0.0 1.5707963267949
20 0.7853980 2.35619
In particular phi looks very special (can be ok for a certain
site-symmetry), but is dangerous, if you do not understand the meaning.
Without symmetry, theta should run from 0-pi and phi from
Dear prof. Blaha,
Thank you for your reply. Now it is essay for me to understand the input
file.
I have used the value of theta as 0-pi and phi as 0-2pi. I also used the
different values of ntheta and nphi as 40 and 60 (in two separate run ).
The calculated charge transfer is as follows:
for
Probably ok. At least they look consistent.
On 06/27/2013 11:21 AM, alpa dashora wrote:
Dear prof. Blaha,
Thank you for your reply. Now it is essay for me to understand the input
file.
I have used the value of theta as 0-pi and phi as 0-2pi. I also used the
different values of ntheta and nphi
Dear Hefei,
you can check the Born effective charge, which is defined as a change in
polarization as a result of a small displacement of individual atoms. If this
is what you would like to calculate, please check the following tutorial:
It is important to recognize that 2+ and 2- are the valences, NOT
the charges. The term formal charges is in my opinion dangerously
misleading. Valences go back to Pauling, and are an insight into the
bonding. You might find
Surface Science 606 (2012) 344 and the references therein useful, or
do a
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