From: Zahra Talebi <[email protected]>
To: roz _gh <[email protected]>
Sent: Monday, August 8, 2011 1:15 AM
Subject: Re: [SIESTA-L] DOS & BAND STRUCTURE error
hi
About your first error for dos, I canot understand it completly, do you get
error when you want to compile eig2dos.f or when you want to used its compiled
file?
After compiling eig2dos.f, you have to add four number to the first line of the
file symbolname.EIG, exactly after fermi energy. did you do that. first number
is etha which is a number smaller than1 secound number is the number of
eigenvalue and is a great number like 2000 or 5000 or more, thisrd number is
Emin and last number is Emax, this is the rang that you want toplot your dos.
then effect the compiled eig2does.f on it and get the out put.
But for your secound question,
if you check the Gnuband.f which is in Util of siesta, by opening it by text
editor. You can see there is a numbers for kmin, kmax and NumberOfBands, and
they have limit. probebly the system you use gnuband for, had one of these
number greater than these limits. so I suggest you to open the file by name
symbolname.band and check kmin, kmax and NumberOfBands, then edite gnuband.f
and after that compile and use it.
I hope that my explenation could be helpfull for you.
zahra
From: roz _gh <[email protected]>
To: SYMPA <[email protected]>; [email protected]
Sent: Saturday, August 6, 2011 12:05 PM
Subject: [SIESTA-L] DOS & BAND STRUCTURE error
dear siesta user
i run GaNnt by siesta2.0.2 and want plot DOS & BAND STRUCTURE by grace program,
but i receive tow error for these:
dos error:
At line 53 of file eig2dos.f (unit = 5, file = 'stdin')
Fortran runtime error: Bad integer for item 3 in list input
band structure error:
TOP Dimensions in gnu bands too small
best advance, thanks...
