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by jtalla
Thu Sep 22, 2011 11:39 pm
Forum: Ground state
Topic: SCF convergence problem in parallel run of a molecule
Replies: 3
Views: 2986

Re: SCF convergence problem in parallel run of a molecule

Hello, I am using the following grid (3 x 3 x5) how to calculate the number of kpoints? as I am always getting following warning: " distrb2: WARNING nkpt*nsppol ( 68) is not a multiple of nproc_kpt ( 16) The k-point parallelisation is not efficient." how to avoid this warning? One more que...
by jtalla
Tue Jun 07, 2011 7:12 pm
Forum: Ground state
Topic: The problem of the band structure of the supercell CaO
Replies: 1
Views: 2159

Re: The problem of the band structure of the supercell CaO

Hello sir I am struggling to know how did you get these graphs, I do have the band gap files but I do not know how to manipulate them and get the band structure they way you presented. I am new to abinit and I need to learn how to present my results in a professional way like yours. Thank you very m...
by jtalla
Thu May 26, 2011 12:10 am
Forum: Ground state
Topic: need code for band structure
Replies: 9
Views: 7335

Re: need code for band structure

Hello

when I run AbintBandStructureMaker.py script I got the following message:
File "C:/Python27/AbinitBandStructureMaker.py", line 16, in <module>
from Numeric import *
ImportError: No module named Numeric

I am not sure how get over this?
Thanks
by jtalla
Fri Dec 24, 2010 10:35 am
Forum: Ground state
Topic: k-point generation in ABINIT
Replies: 5
Views: 11621

Re: k-point generation in ABINIT

Hello I am using a visual software that generate the input files for abinit (nothing to do with the parameters, everything set visually), but every time I am running it, the simulation failed. So I need to know what is the exact conditions to setup this parameter: converge SCF energy to ?? I am doin...

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