Dear abinit users,
I am trying to plot the band structure of Graphene nanoribbon. but it gives me this error message:
inread : ERROR -
Attempted to read ndig= 7 floating point digits,
from string(1:ndig) TOLWFR2, to initialize a floating variable.
inread : WARNING -
Note that this string contains the letter O.
It is likely that this letter should be replaced by the number 0.
inarray :
An error occurred reading data for keyword " KPTBOUNDS2",
looking for 12 array elements.
inarray : ERROR -
There is a problem with the input file : maybe
a disagreement between the declared dimension of the array,
and the number of data actually provided.
Action : correct your input file !
Does anyone know what's the problem?
I have attached my input file. Thank you in advance.
Cherry
band structure of Graphene nanoribbon
Moderator: bguster
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cherrywbtc
- Posts: 2
- Joined: Mon Jun 20, 2011 9:53 pm
band structure of Graphene nanoribbon
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Re: band structure of Graphene nanoribbon
Hi,
The first hint to your problem is the error message :
It means the code seeks to read 12 floats from kptbounds2, yet you provide only 9:
This happens because you ask the code to compute the band structure along 3 segments by asking :
while, in fact, it looks like you only want to compute along 2 segments. This means kptopt2 should be set to -2 in your case and the problem would be solved.
Still, I am wondering why you want the band structure along 2 segments which are the same :
Your will just double your computing time without any additional gain. Maybe you should use only one segments for your band structure or correct your M point.
Good luck!
The first hint to your problem is the error message :
Code: Select all
inarray :
An error occurred reading data for keyword " KPTBOUNDS2",
looking for 12 array elements.
It means the code seeks to read 12 floats from kptbounds2, yet you provide only 9:
Code: Select all
kptbounds2 1/2 0 0 # K point
0 0 0 # gamma point
1/2 0 0 # M point
This happens because you ask the code to compute the band structure along 3 segments by asking :
Code: Select all
kptopt2 -3
while, in fact, it looks like you only want to compute along 2 segments. This means kptopt2 should be set to -2 in your case and the problem would be solved.
Still, I am wondering why you want the band structure along 2 segments which are the same :
Code: Select all
kptbounds2 1/2 0 0 # K point
0 0 0 # gamma point
1/2 0 0 # M point
Your will just double your computing time without any additional gain. Maybe you should use only one segments for your band structure or correct your M point.
Good luck!