ABINIT Discussion Forums

Hi Ouojeda,

Have you solved this problem? I think I meet the same problem with you now, can not transfer POT file, if you solved, can you tell me how you make this?

Jiabo

Hi, everyone

Does anyone have the experience to use Abinit on ARCHER. I want to know how I can use the tools in the abinit package (because it is a paralleled version), especially for cut3d.

Thank you.

Jiabo

Hi Jordan Thank you for your reply. I have tried the first method, it seems cut3d can be used, but still have something wrong. You can see the first and last few lines below, I do not know why it stopped after the first option. And there is a sequential version of ABINIT in my another account, but s...

Dear every ABINIT user I got a really urgent problem that I can not use Cut3d on ARCHER (High performance computer centre in UK) to transfer my unformatted POT file into formatted one. According to what I have known, maybe the ABINIT on ARCHER is a paralleled version that leads me not to use it just...

Dear every ABINIT user I am testing the work function of Pt slab, in order to get that, we use work function = E(vacuum) - E (Fermi Energy) I can find the Fermi energy in the output file and want to get the vacuum energy from POT file. Is that right? Using cut3d, I choose (1) unformatted binary head...

Hi Jordan Firstly, thank you for your reply, you gave me a really good advice, I should specify the nband by myself, the default value is not big enough, and I think you maybe have used ABINIT for several years, the model I want to make is a Pt slab, four layers with some vacuum, do you think if the...

Dear everyone I planned to run the input for the surface calculation for Pt111, but this code can not make me get the proper result and no error messages can be found in log file, can anyone give me some advice for this input? Do I really miss something important? Thanks Jiabo occopt 3 tsmear 0.01 i...

Hi everyone

I need calculate the workfunction of Pt surface, and does anyone how to do it in ABINIT, or which file I should print in input so that I could use for workfuntion calculation?

Jiabo

Dear everyone Do you have any idea of plotting Density of State and calculating the workfunction for pure metal after running the input? input.in Pt_x.out Pt_xi Pt_xo Pt_x 78pt.18.hgh This is the files file I submit, should I add something here or some keywords in the input to generate the file that...

Dear everyone,

I have a supercell that the lattice parameter is length 16 16 27, angle 90 90 120. I need to build this supercell in the ABINIT input file, I have known I can use acell and rprim, but I do not know how to transfer. Can anyone give me some advice?

Thank you

Jiabo

Dear all As a beginner of ABINIT, I want to use this software to test some properties of Pt(111) surface and I have acquired some basic knowledge about how to use ABINIT for calculation. If possible, I want to ask for an example input for Pt(111) surface calculation, and I can optimise some paramete...