ABINIT Discussion Forums

Respected All,
Is there any limit in maximum no of atoms a supercell can have in abinit?
Best Regards

Respected All,
Could anybody help me how
ngkpt 2 2 2
ngkpt 4 4 4
ngkpt 6 6 6
ngkpt 8 8 8
are correspond to
nkpt 2
nkpt 10
nkpt 28
nkpt 60
respectively? Please suggest me any study material on this topic.

With Best Regards
Amal

Hello David, Thank you for your suggetion . I am going to work with cu. Could you tell me how the convergance studied, I mean what will be the input file for that study. Another thing that you have told about the no change of property after the test with increasing ecut but I can not understand what...

Respected All,
Can anybody tell me how initially ecut value in the input file is determined?
with best regards

Respected Mr.Alain,

Thank you for your kind help.
Now it works.

With
Best Heartfelt Regards
Amal

Respected All, I use ubuntu operating system in my pc. For compiling abinit-6.4.3, I have downloaded the abinit-6.4.3.tar.gz and extracted the abinit-6.4.3 file. Then entering in the above directory I have followed the "./configure" step and there is no any problem. In the step "make&...

Dear All,
I am new learner of abinit.
Please tell me what is k-point and by,for example, 12X12X12 k- point what does it mean.
Thanks

Thank you Mr. Boris. I am trying according to your suggestion.
But I have another quarry. Can I calculate thermal conductivity of that defective material with the help of abinit ?

Dear All,
Is it possible to calculate phonon spectrum of metals in which point defects
and dislocation have been introduced by means of irradiation or deformation? If it is possible then how it can be done?
Thanks