ABINIT Discussion Forums

Dear All I try to plot the band structure of ZnTe (FCC structure) witch study with the VCA method , but I have always an error message: Traceback (most recent call last): File "AbinitBandStructureMaker.py", line 855, in <module> datasetkey[-1].append(float(starter[i].split()[1])) ValueErro...

hello, I try to study the properties of TlGaSe2, it crystallizes in the monoclinic structure with base centred ( space group 15) I created an input file, but the problem is that as I SPGroup 15 but it shows me this error error [ Largest error (above) is so large (0.01) that either input atomic coord...

what it is the vector primitive of the monoclinical structure?

hello, what's to say ngkpt = 4 4 1 ?

hello, what's to say ngkpt = 4 4 1 ?

whith ununtu 12.04

abinit < Si.files >
bash: Erreur de syntaxe près du symbole inattendu « newline »

Hi,
when i wante to run abinit 7.4.3 i write "abinit < tbase1_x.files >"
this message is posted
Syntax error near the unexpected symbol " newline "