ABINIT Discussion Forums

Dear Torrent,

Thanks for taking the time to respond! It was kind of what I feared, so I will have to do some major revisions.
Hopefully this option in ABINIT will be available in the future.

Kind regards
Bjornar

Dear ABINIT users, As a part of the research at my institute I have been trying to produce “ab inito” band structure calculations for Hg(1-x)Cd_(x)Te, where the Hg-Cd contribution is to be replaced with a virtual crystal approximation (VCA). The calculations for CdTe and HgTe are similar to those pr...

Hi,

That actually solved my problems. Thank you very much for taking the time to help me.

Kind regards
Bjornar Karlsen

Hi, It turns out the log file may not be uploaded as an attachement, so here it is quoted. ABINIT Give name for formatted input file: tpaw1_2.in Give name for formatted output file: tpaw1_2.out Give root name for generic input files: tpaw1_2i Give root name for generic output files: tpaw1_2o Give ro...

Hi prof. Zwanziger, Ok, done that, but the program stops due to inconsistencies. I am not quite sure what exactly you mean by "What PAW sets". Do you mean which pseudopotentials I have used? If so, I can tel you that I generated them through AtomPAW v2.2, using the following input files, a...

Hi everybody, I am performing PAW calculations, I have already succeeded in calculating the band structured for CdTe without Spin-Orbit coupling. Now I am trying to introduce this effect, but the program quits due to inconsistencies in the two data sets, so i hope somebody could help me figuring out...

Hi everyone,

I forgot to upload my .in and log files.

Hi everyone, I am using ABINIT 6.2.3, and I am trying to introduce the spin-orbit coupling to my CdTe (zinc blende) structure, but I run into some troubles when performing this calculation for structures other than the standard BCC structure. Firstly I am trying to actually perform the spin-orbit co...

Hi,

Is it possible to perform calculations for an alloy such as Al_xGa_(1-x)As where eg. x=0.22?
I understand a 50-50 relation such as GaAs is calculable, but how would it be for the above mentioned relation?

Kind regards,
Bjørnar

Thanks Sir,

Everything seam to be in order now.

Kind regards
Bjørnar Karlsen

Hi, I have tried to install different versions of Abinit, presently the 6.2.3 version, but I always get into some trouble when doing the PAW1 tutorial. Solving the problem using the 6c.pspnc psp works well, but not for 6c.lda.atompaw, for at the end of the log file get the following error message: {...

I have tried running the "6c.lda.atompaw" pseudopotential at the PAW 1 tutorials using different versions of Abinit. In all cases the .out file gives the following error message at the very bottom: psp7in: ERROR - This version of PAW psp file ( 4) is not compatible with current version of ...