[SIESTA-L] parallel calculation with GGA method

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

[SIESTA-L] order-N method

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

[SIESTA-L] optimization of the lattice constant of GaN:Wurtzite structure

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

Re: [SIESTA-L] the pseudopotential of Ga and N for GaN bulk

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

Re: [SIESTA-L] the pseudopotential of Ga and N for GaN bulk

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

Re: [SIESTA-L] the pseudopotential of Ga and N for GaN bulk

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

Re: [SIESTA-L] the pseudopotential of Ga and N for GaN bulk

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

[SIESTA-L] the pseudopotential of Ga and N for GaN bulk

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

Re: [SIESTA-L] Na pseudopotential

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

[SIESTA-L] Na pseudopotential

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