Dear All,
would you please let me know the relationship between ningx ( "INTEGER,
PARAMETER :: ningx = 6 ! max number of trial wavefunction ingredien" in
the following f90 file
../../qe-6.1/Modules/wannier_new.f90
with the number of wannier function in the wannier_ham.x input file.
Thank you
Thanks a lot for your comment, Ilya.
It was precisely my point that it is "typical for the variable-cell
optimization".
But it is great to have confirmation that the final structure can be
reused without any problems.
Best,
Leonid
On 10/15/2017 04:41 PM, Ilya Ryabinkin wrote:
> Hi Leonid
Dear all,
I was wondering if you would help me on how I can calculate the mean
amplitude of the atomic vibration of a crystal by knowing the mean square
displacement of its atoms separately.
Any suggestion will be appreciated.
Regards,
Mohaddeseh
--
---
Dear all,
Actually, the dispersion interactions are important in light metal ionic
compounds. My question is that when it is possible to ignore this and rely
on DFT results without taking it into consideration.
On other words, I was wondering if you would clarify that which properties
are independ
Dear all,
I was wondering if you would help me on the following questions:
1- How is it plausible to discuss quantitatively the magnitude of the zero
point energy of the system?
2- How is it possible to have an estimation of its value without
calculating it?
Thanks in advance.
Regards,
Mohaddeseh
Dear all,
I was wondering if you would help me on the following questions:
1- How is it plausible to discuss quantitatively the magnitude of the zero
point energy of the system?
2- How is it possible to have an estimation of its value without
calculating it?
Thanks in advance.
Regards,
Mohaddeseh
