Dear All,
I have a few questions about geometry optimization. Is it possible to do
geometry optimization with spin-orbit interaction? If so how do I set it up? I
tried the following:
min_lapw -p -I -sp -i 160 -ec 0.0001 -cc 0.0001 -in1ef
But it didn't work. I would like to do a geometry
Dear All,
I am running initso_lapw after initialization of the scf calculation. I got the
following error when running x symmetso -up:
Does anybody have encountered similar issues? Where could I look for errors for
this problem?
Thanks!
Zhiyong
forrtl: severe (153): allocatable array or
Dear All,
I am trying to initialize the calculation with lstart
WARNING: R0 for atom -4 Z= 83.00 too big
With that I reduced the muffin tin radius for that atom but eventually I got
the
0.010 Bi CORE electrons leak out of MT-sphere
as well as the following error:
R0 for atom
Deal All,
I have a few questions about the calculation of absorption coefficients with
spin-orbit interactions. With the converged spin-orbit calculations, I ran
(1)x lapw2 -fermi -up
(2)x optic -up;
(3) x joint -up;
(4) then copied case.jointup to case.joint;
(5)x kram,
all with
Dear All,
I am trying to convert xyz files to wien.struct files using xyz2struct. I tried
to read the manual but I am still not so sure about the input file format. Here
is the xyz file I used but it seems like that the generated .struct file is
wrong. This is supposed to be a hexagonal cell
Dear All,
I am running a calculation for Bi2Se3 and got the overlapping sphere error. By
default, the StructGen set all the RMT to 2.09, for both Bi and Se. The RMT of
Bi resulted in leaking core electrons of ca. 0.023 and I got a warning message.
I then increased the RMT for Bi to 2.3 to get
Dear All,
I am trying to use w2web to generate structures for Bi2Se3. I chose the space
group R-3m and entered the three non-equivalent atoms. However, the generated
structure seem to be incorrect as only one of the three equivalent positions of
Atom 3 are generated.
Even if I use and upload
-
From: Zhiyong Zhang zyzh...@stanford.edu
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday, February 24, 2010 5:16:23 PM GMT -08:00 US/Canada Pacific
Subject: Re: [Wien] parallel wien2k
Dear Laurence and All,
Thank you very much for the information. It has been
Dear Laurence and All,
Thank you very much for the information. It has been very helpful in clarifying
some of the issues. Based on your input, I was able to prepare the .machines in
the correct format, I believe:
.machines:
#
lapw0: nx59:2 nx58:2
1:nx59
1:nx59
1:nx58
1:nx58
granularity:1
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