Using your struct file I tested the gaps. The results are exactly as
expected:
psi11:/psi11/pblaha/test> grepline :gap '*scf' 1
in 6 files:
lda.scf::GAP (global) : 0.243291 Ry = 3.310 eV (accurate value if
proper k-mesh)
pbe.scf::GAP (global) : 0.257682 Ry = 3.506 eV (accurate
Dear Gary,
start with lapw1 (don't forget -qtl) and then lapwso.
Kind regards,
Karel
On Fri, 17 May 2024, Gary Amini wrote:
Dear all,
When calculating DOS with SOC, is it correct to do
x lapw2 -so -up -qtl
x lapw2 -so -dn -qtl
x tetra -up -so
x tetra -dn -so
or should we run lapwso
Hi Gary,
You can run x lapwso -up (for spin polarized soc) before lapw2.
Thanks,
Jianxin
From: Wien on behalf of Gary Amini
Reply-To: A Mailing list for WIEN2k users
Date: Friday, May 17, 2024 at 8:16 AM
To: A Mailing list for WIEN2k users
Subject: [EXTERNAL] [Wien] DOS with SOC
Dear
Dear all,
When calculating DOS with SOC, is it correct to do
x lapw2 -so -up -qtl
x lapw2 -so -dn -qtl
x tetra -up -so
x tetra -dn -so
or should we run lapwso also?
Best,
Gary
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Dear Prof. Blaha,
Thank you for the answer.
You are correct. I have set too tight convergence for force relaxation and
stopped the calculations manually when the forces were reasonably small.
I missed the fact that in this case the mixer should be changed "by hand"
and the atoms in the structure
You did probably previously a minimization (-min) with PBE, which did
not converge or you stopped it manually.
In any case, you still have in case.inm a line with: MSR1a
Edit this file and change to MSR1.
PS: restore the pbe structure. You made a relaxation with completely
wrong
Dear wien2k community,
I faced a strange problem in lmbj calculations with WIEN2k 23.2.
For an intermediate size system (57 atoms, CsPbBr slab with organic ligands
and some vacuum):
1) I did structure relaxation with PBE,
2) "restored" result into another directory,
3) made a few iterations to
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