On Wed, Mar 11, 2020 at 4:36 PM De Gary, Alban
wrote:
Cell dimensions in your input seems to be in Angstrom or it is converted in
> bohr ?
>
Angstrom. How to provide cell parameters and atomic positions is explained
in a detailed way in in file(s) PW/Doc/INPUT_PW.*
> Why did you use only 2 Kp
Dear Paolo,
Cell dimensions in your input seems to be in Angstrom or it is converted in
bohr ? Why did you use only 2 Kpoints grid ?
I replaced Cartesian in ALAT by internal crystal coordinate of inequivalent
atoms in my input Urea-bulk as supposed @Stefano. It is more adapted to my
coordinates,
Dear Stefano,
You made me realize that I should use internal crystal coordinate of
inequivalent atoms instead of Cartesian ALAT !
Well, I used space group number 113. I will correct it and compare with @Paolo
values from his input.
Thank you
Alban
De : users De la part de Stefano de
Gironcol
Dear Stefano,
For the isolated molecule, I wanted to make sure that no interaction would be
possible. I fixed 20 Angstrom (units for QE are Ry)
I think bulk structure is fine. I found everywhere the same.
Did you tried to open it on VESTA? It is assuming that NH2 groups are symmetric
and so with
