I tried to calculate the electronic structure of FeO using mBJ.
1. I took the cubic FeO structure, made a 2x2x2 primitive supercell,
relabeled the Fe sites "1" and "2" to get the appropriate AFM ordering,
ran sgroup, and obtained a rhombohedral cell with 2 Fe sites and 1 O
- The execution is always the same. I used the -in1new switch on a copy of the
case directory to determine the correct energy parameters. For the proper
calculations I manually changed the energy parameters in case.in1c
- All the in-files are the same (except for the carbon part). So are the
It looks same (in shape). I selected lattice type F and applied strain.
Only symmetry operations reduce to 16 from 48 (for bulk Si). Also I kept
the volume constant for every value of strain.
On Thu, Dec 10, 2015 at 11:29 AM, Fecher, Gerhard
> Did you check how the
Did you check how the Brillouin zone looks like in the tetragonal case after
you applied the strain ?
Is your k-path that you used for the xmgrace plot the one that you like to have
to find the correct gap ?
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the
Here is the structure with 2% tensile strain.
F LATTICE,NONEQUIV.ATOMS: 1
MODE OF CALC=RELA unit=ang
10.511739 10.204090 10.204090 90.00 90.00 90.00
ATOM -1: X=0.1250 Y=0.1250 Z=0.1250
MULT= 2 ISPLIT=-2
-1: X=0.8750 Y=0.8750
09.12.2015 20:57, Michał Wojciechowski wrote:
Currently I’m performing calculations for a chromium magnetic wheel -
J = (E_FM - E_AFM)/36.
I start with PBE functional from a command line with:
runsp_lapw -i 50 -ec 0.1 -cc 0.001
The calculations converge
Manually means I opened the band structure in xmgrace then simply clicked
on the CBM and the went to the text editor to read the exact lowest value.
I am simply using Silicon (with 2% strain) and the plot is along W L G X W.
On Thu, Dec 10, 2015 at 10:35 AM, wrote:
Dear Wien2k users,
I'm working in a charged supercell and I want to obtain its optical
properties. Should I minimize internal parameters before or after charging
Wien mailing list
You minimize for the ground state (initial state), and then would invoke
the Born–Oppenheimer approximation
On Thu, Dec 10, 2015 at 2:30 PM, Yocefu Hattori
> Dear Wien2k users,
> I'm working in a charged supercell and I want to obtain its optical
Can we find stress value in wien2k?
Post Doctoral Fellow
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Please read and understand the literature on elastic constants and their
calculation by ab-initio calculations
afterwards you may try the programs found in the "Unsupported software goodies"
section of Wien2k, or the ones that come with Wien2k
DEEP THOUGHT in D. Adams;
It seems your knowledge on -- just to name a few -- crystal structures, real
space, Brillouin zone, symmetry, space groups, and other basics is not that
Those things, however, you need to know to understand what you are doing in the
F means you have a face centered cell but
a) Interesting choice of RMTs, but probably not optimal. You should use
setrmt as basis for your choice. It would reduce RMT(H) (0.6) and
increase R(C) a bit, but still make Oxygen 15% larger than C. In
particular the F-spheres are much too small at present. I'd use 2.0/1.6
or 1.9/1.7 for Cr
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