Dear users and experts,
I have considered a (311) plane of 2 layers of ZnFe2O4 structure. The
attached input file is for the vc-relax calculation. The following is how
the energy changes after each optimization step. At the last optimization
step ( Energy error = 1.5E+00 Ry), scf didn't converge e
Dear users and experts,
I have considered a (311) plane of 2 layers of ZnFe2O4 structure. The
attached input file is for the vc-relax calculation.
&CONTROL
calculation='vc-relax'
restart_mode='from_scratch',
prefix='zn'
pseudo_dir = '.'
outdir='tmp'
verbosity='high'
etot_conv_thr =
Israel
From: users on behalf of Anupriya
Nyayban
Sent: Friday, January 26, 2024 12:44:35 PM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Issues with vc-relax for a slab
Dear users and experts,
I have considered a (311) plane of 2 layers of
for the vc-relax.
Best regards
Chiara Cignarella
PhD THEOS - EPFL
Switzerland
Da: users per conto di Anupriya
Nyayban
Inviato: venerdì 26 gennaio 2024 08:14:35
A: users@lists.quantum-espresso.org
Oggetto: Re: [QE-users] Issues with vc-relax for a slab
Dear
Dear Chiara Cignarella,
Yes, this has a vacuum of 20 Angstrom along the z direction.
I will check by reducing the mixing_beta first and then check with
mixing_mode/ mixing_ndim.
Thank you!
with regards
Anupriya Nyayban
Postdoc, IIT Madras
On Fri, Jan 26, 2024 at 3:58 PM Anupriya Nyayban
wrote
ts.quantum-espresso.org
Oggetto: Re: [QE-users] Issues with vc-relax for a slab
Dear Chiara Cignarella,
Yes, this has a vacuum of 20 Angstrom along the z direction.
I will check by reducing the mixing_beta first and then check with
mixing_mode/ mixing_ndim.
Thank you!
with regards
Anupriya Nyayb
n
Tel: +49 (0)351 463 39449
email: thomas.bru...@tu-dresden.de
From: users on behalf of Anupriya
Nyayban
Sent: Friday, January 26, 2024 11:47
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Issues with vc-relax for a slab
Dear Chiara Cignarella,
Ye
