[QE-developers] Fwd: [QE-users] Bug in punch_band_2d in bands.f90

[Paolo Giannozzi]

Who wrote punch_band_2d?

P.
---------- Forwarded message ----------
From: Gul Rahman <gulrahman at qau.edu.pk>
Date: Sat, Jun 9, 2018 at 10:33 PM
Subject: [QE-users] Bug in punch_band_2d in bands.f90
To: users at lists.quantum-espresso.org


Dear All,
I was jut doing some practice (graphene) to extract E(kx,ky) data from my
band structure calculations. And Finally want to plot E(kx,ky). But I faced
the following problem when I run the bands.x code

 Error in routine punch_band_2d (1):
     Problems with k points

Then I look into  the subroutine (punch_band_2d)in bands.f90 in /PP folder.
and line 488 is

  IF (n1*n2 /= nks_eff) CALL errore('punch_band_2d',&
                                    'Problems with k points',1)
In my case nks_eff is 230; and the n1*n2 was not giving me 230, and the
calculations stop.

n2 is defined as n2=j-1 in line 482

When I changed n2=j then I was able to  get n1xn2=230 and run the bands.x
code and got different
bands.dat.1, bands.dat.2........... files.

Is it a big, or I am making a mistake in correcting the issue.
Can some one comment that how to solve the "Error in routine
punch_band_2d(1):Problems with k points" problem, if I am wrong.

How to deal with these bands.dat.1, bands.dat.2........ files
Thanks,
Gul






-- 

Dr. Gul Rahman
Tenured Associate Professor,
Department of Physics,
Quaid-i-Azam University,
Islamabad, Pakistan
http://www.qau.edu.pk/profile.php?id=818020

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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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