Dear QE developers and users,
Recently, I am trying to run MD calculations (NVT ensemble) for a solid at
high pressure high temperature using Andersen thermostat. The setting of my
calculations is thus calculation= 'md', ion_temperature= 'andersen', and a
temperature suitable for my system. Given
Please here is an image of the band structure plot I had for 3x3x1pristine
graphene supercell.
Is it normal to have this? And why do I see the linearity around the K high
symmetry point in papers?
https://tinyurl.com/3x3image
And this is the content of input files:
SCF
&CONTROL
calculati
Please here is an image of the band structure plot I had for 3x3x1pristine
graphene supercell.
Is it normal to have this? And why do I see the linearity around the K high
symmetry point in papers?
https://tinyurl.com/3x3image
And this is the content of input files:
SCF
&CONTROL
cal
> I used q6.6 version there are my input file and my output file.
This is already old. You should try QE v7.2
For the SCF convergence, you can try to use lower mixing_beta (e.g. 0.1) and
probably mixing_mode='local-TF'. And of course make sure that the structure is
correct.
The Quantum ESP
