It should be normal to have empty .error files. When the program is
running, it typically adds an ERROR text message to the file. The ERROR
text message is then removed to make the file empty if the program
completes successfully. So if the .error files are non-empty with an
ERROR message
Hi,
Some time ago I did calculations on CsPbCl3 and I could reproduce Jishi's
results reasonably well except the one in the 1st column("GGA") which is
probably wrong. I got 0.70 eV (0.71 eV from Jishi) for "GGA+SOC", 1.68 eV (1.59
eV from Jishi) for TB-mBJ and 2.86 eV (2.83 eV from Jishi)
Dear wien2k community,
I plan to do some DFT calculation of inorganic perovskites using WIEN2k (19.1
with some patches except the last one for RLO).
I’ve started from attempt to reproduce the values from Jishi et al., JPCC 118,
28344 (2014), but can not get the numbers given in Table 2 even for
As F.Tran already mentioned, make sure that also case.indm(c) has been
changed.
However, this is in general NOT enough. Just think about the workflow of
a scf calculation:
x lapw0
x orb -up/dnthis step requires the presence of case.dmatup/dn.If
this file is present, it will be read and
-- Forwarded message -
From: Subhasis Panda
Date: Wed, Dec 4, 2019 at 2:31 PM
Subject: Band Edge position
To: A Mailing list for WIEN2k users
Dear experts,
How can I estimate the absolute band edge position (CB/VB) of a
semiconductor using Wien2k?
The attached figure is what
Hi,
After modification of case.inorb (don't forget to modify also case.indm(c)), it
may be necessary to delete the vorb and dmat files:
rm case.vorb* case.dmat*
before restarting the calculation
F. Tran
From: Wien on behalf of david yang
Sent: Thursday,
Dear Wien community,
I am performing LDA+U type calculation for SmCo5, and interested in look in
the role of Co in generating large magnetic anisotropy for this materials.
(i) First i ran a LDA+U calculation with U of 5 eV on Sm, with the
following case.inorb file. Everything worked fine.
1 1
7 matches
Mail list logo
