Dear Siesta users,
I compiled the parallel version of siesta code sucessfully, but it
seems that it can't run normally with GGA method.
For the pseudopotential was generated by means of GGA-PBE method, I
defined XC.functional GGA and XC.authors PBE in the .fdf file.
But it can't work and
Dear siestausers,
Is there anyone who has experience in using orderN method?
I just want to calculate the total energy of a system consisting of 128
atoms.But the SCF results vibrate siginificantly, then to an infinit
value and can't converge.
In the manual of siesta, it is said that we should
Hello everyone,
I want to optimize the lattice constant of GaN of Wurtzite
structure.Since the u fractional coordinate of N atom has to be
optimized, so I choose MD.Variable-Cell:T and didn't fix the fractional
coordinates of all atoms. But when SCF calculations are converged, the
fractional c
Hi Marcos,
I redid the calculation by increasing the mesh cutoff to 250Ry.It seems
that the resulsts are improved.Attached please find the output file.Do
you have any other good suggestions? Thank you very much.
Mu
Quoting Marcos Verissimo Alves <[EMAIL PROTECTED]>:
Looking at the output, I
Hi Marcos,
Attached please find the input file for generation Ga and N PP, the PP
files for Ga and N, the input file for seista and the outfile file(out).
For wurtize GaN, three parameters should be optimized(a,c,u),so the
fractional coordinate can't be fixed.
Really thank you very much.
Mu
Qu
Hi Marcos,
Thank you very much.
I have generated a N pseudo using LDA since I want to use this method
in the following calculations. I checked it for NO molecule.The
optimized bond length is in excellent agreement with experiments.
I want to optimize the lattice parameter for wurtzite GaN. Shoul
Hi,
Thanks.
The convergence of k-grid and energy cutoff has been checked.
Also, DZP has been employed to do the calculation.But the results are bad.
I think there maybe some problem with the pseudopotential of Ga and N.
When I consider the 3d of Ga, the DZP basis set can't work.It is said I
have
hello,
I want to generate the pseudopotential of Ga and N for GaN bulk.
For Ga the input file is as follows:
pe Ga, LDA, rcore=0.80
tm2 0.0
n=Ga c=car
0.0 0.0 0.0 0.0 0.0 0.0
62
40 2.00 0.00# 4s2
41 1.00
Hi,
Thank you very much.
I have another question.
Partial core correction is often used to remove the kink in the
potential that is characteristic of the GGA functional. How about LDA
functional?Why CA and core correction are used at the same time for the
Cu pseudopotential on the Siesta websit
Hi everyone,
I am a new user of Siesta code and have a question about the Na
pseudopotential on the Siesta website
http://www.uam.es/departamentos/ciencias/fismateriac/siesta/.
pg Sodium
tm2 4.0
Na ca
0.0 0.0 0.0 0.0 0.0 0.0
32
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