[QE-users] Unfolding Band Structure using BandUp

[Samar Chand]

Thank you Olesksandr for the reply! I added -D__OLDXML flag and compile qe-6.4.1 again, however the problem still persists. That was the error in Python 2.6 environment.
Now, when I am trying to run BandUp in Python3.6 , I am getting following error:

File "/opt/intel/intelpython3/lib/python3.6/warnings.py", line 99, in _showwarnmsg    msg.file, msg.line)
TypeError: _new_showwarning() takes from 1 to 4 positional arguments but 6 were give.
Could anyone please help me to figure out this problem with BandUp? Thanks!
Best,
Saroj

From: Oleksandr Motornyi
Sent: Thursday, September 19, 2019 4:54 AM
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] Unfolding Band Structure using BandUp

Hi Saroj,
which QE version have you used? As far as I remember you must use -D__OLDXML flag during the compilation of recent QE version or use older QE version. Moreover, AFAIK in the most recent QE this flag was completely removed...
Best,
On 19/09/2019 02:25, Samar Chand wrote:
Hi Guys, 
I am trying unfold the band structure of WS2 supercell with the held of BandUp. I am getting following error:
 
ERROR (read_qe_evc_file): Problems opening the XML data-file "../step_3_get_SC_wavefunctions_to_be_used_for_unfolding/outdir/bulk_Si_exmpl2_BandUP.save/data-file.xml"!
I have attached output file. Could anyone please me to figure out the problem?
Thank you!
 
Best,
Saroj
 
 
 


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Oleksandr Motornyi
PhD candidate

Laboratoire de Solides Irradies
Ecole Polytechnique (Palaiseau, France)

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