Dear All,
I generated trilayer slabs (Fe/Ti/Co) using structeditor and SCF was done. I
want to know how calculate magnetocrystalline anisotropy energy(MCA) using
WIEN2k.
Thanks and Regards
Vishal Jain
Research Scholar
Department of Physics
MLSU, Udaipur
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Dear wien2k developers and users,
I have installed wien2k ver. 13 in a cluster computer. which consists of
several nodes and compiled with ifort compiler and using local scratch
folder. I tested the package in our system using TiC structure. Everything
is running well except when I run "x qtl -p"
Dear Oleg
Thank you so much. This is exactly what I want to know. Once a time, I
thought to have wien2k to skip the symmetry analysis, however, I encountered
some other problem originated from doing so. Your suggestion is much better.
thanks,
Gang
On 28 Oct 2013, at 22:22, Oleg Rubel wro
Hello,
here is an example of structure file for GaAs. It has a zinc-blende
structure with 2-atom primitive cell or 8-atom conventional cell. The
key is to label atoms (Ga1, Ga2, etc.) in order to avoid their
recognition as equivalent spices.
Please note that such a structure will have lower
Dear wien2k experts:
I am wondering if it is possible for wien2k to run with conventional
cell instead of primitive cell? If it is, could anyone figure out to me
how this is realized in practice.
thanks,
Gang
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Dear wien2k community,
There might be a small bug in struct2cif, as it crashes on this test:
cp $WIENROOT/example_struct_files/silicon.struct test.struct
x sgroup
cp test.struct_sgroup test.struct
x struct2cif
" Error, displacment 0.750 not understood
Error with symmetry"
why do you expect a problem ?
what compound ?
did you check the literature ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
===
Hello everyone
I am getting the minority spin band structure of a half metallic heusler
alloy with valance band maximum just touching the fermi ( shows a little
density of states at fermi). Can anybody suggest me what the problem might
be or the calculations are right?
I hope i will get the soluti
If you sum the :NMRTOT from energy windows, the result should be equal to the
total shielding. The same concerns NMRSPH. It these does not sum up it may
indicate that there is a problem with the code or you are missing some states
in the sum. The difference between NMRTOT and NMRSPH gives the co
Dear Robert,
It is so great to have the response from you, I have carefully read your series
publications about NMR chemical shift calculations using WIEN2k on Physical
Review B, which are so helpful.
Using the borate mineral of probatite (CaNa[B5O7(OH)4].3H20) as an example, I
am going to inv
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