Dear Leonardo, Thanks for your kind response. I tried 30x30x1 and increased up to 45x45x1. I used mesh cutoff of 200Ry and 250Ry, DZP basis set. I'm using four layers.
Regards, Em 01.12.2018 19:54, Leonardo Fonseca escreveu: > What is your k-point mesh? > > Em Sáb, 1 de dez de 2018 19:01, sullah <sul...@fisica.ufjf.br escreveu: > > Still waiting for an answer. In the meantime, I constructed two vdW-DF1 PPs, > one with the usual 4s2, 3d10 configurations and another with 4s13, 3d8 at > reported in (Biophysical Journal, 91 2024-2034 2006). Still facing the same > problem. > > Regards, > > Em 24.11.2018 22:51, sullah escreveu: > > Dear SIESTA developers / users, > > I have problems with the geometry optimization of the Co-0001 surface. I > start from a = b = 2.5071 A and the lattice parameters keep on decreasing and > eventually, the structure becomes shrink. However, I was able to optimize the > very same with VASP and found a-b-2.435 A. I used LDA, GGA, LDA-GGA hybrid > pseudopotentials in SIESTA. I used: > > LatticeConstant 1.0 Ang > > % block LatticeVectors > 2.507100000000 0.000000000000 0.000000000000 > -1.253550000000 2.171212289828 0.000000000000 > 0.000000000000 0.000000000000 46.205800000000 > % endblock LatticeVectors > > and also: > > LatticeConstant 2.5071 Ang > > % block LatticeVectors > > 1.00 0.00 0.00 > > -0.5 0.866 0.00 > > 0.00 0.00 18.35 > > % endblock LatticeVectors > > Any help in this regard will be highly appreciated. > > Saif Ullah > > Departamento de Física > Instituto de Ciências Exatas - ICE > Universidade Federal de Juiz de Fora - UFJF > Juiz de Fora - MG - Brazil - CEP 36036-330 > Cell# +55 32 9824-2176 > https://www.researchgate.net/profile/Saif_Ullah41
