ABINIT Discussion Forums

Dear Eric and Xavier, First of all, thank you very much for your help. I used pseudo-dojo pseudopotentials but the following warning appears every time I try to run the program: "-- !WARNING src_file: mkdenpos.F90 src_line: 176 message: | Density went too small (lower than xc_denpos) at 106536 ...

Dear Eric, The calculation without SOC didn´t solve the problem, so I am still stuck with that. Could it be that the HGH pseudopotentials I am using can´t be used with VCA? Related to this, do you know any kind of pseudopotentials that work well with VCA? For now, it would be enough for me to calcul...

Dear Eric, I am using hgh pseudopotentials from the Abinit website, until I tried alchemical mixing the have given me good results. I did´t know there could be a problem when using SOC and alchemical pseudopotentials, I will calculate it again without SOC to see what happens. I will let you know if ...

Dear all, I am using alchemical pseudopotentials to calculate the band structure of Ir(1-x)Pt(x)BiSe. The problem is that the pseudopotentials are not mixed properly: I have tried with different values of x and I always get the same result. I suspect that Abinit is calculating PtBiSe, but I don´t kn...