Dear experts I am trying to do a slab (contains 6ql) calculation with lmbj
potential as my system contains vacuum (Atomic relaxation is donw with MSR1a
method). The system converges with PBE+so and tb-mbj+so too. But when I try to
introduce the lmbj potential, the energy is showing the convergin
Dear Wien2k users,
I am interested on the calculations for surfaces properties with the slab
method (surface energies, adsorption )
is there a detailed document to better understand how to deal with this
technique (as for TiC in the UG).
Regards
Dear Alonso Onofrio,
I know some works that estimate the band alignment of two semiconductor
materials in a heterostructure using their band structure calculated for
the respective bulk systems. Despite of this, in my opinion, the accurate
way to do it is to build a "supercell" starting from on
Dear Wien2K Users,
I am new to Wien2k and I need help with the following.
I am trying to get the band alignment of two semiconductor materials. These are
2D slabs for which I performed separate calculations and now I would like to
compare the band edges.
I understand that the bands and Fermi
While I could answer all your questions, this will not teach you how
to work this out yourself. Hence, all that I think is appropriate is
some clues:
2011/7/2 alpa dashora :
> Dear Wien2k Users,
>
>
> How the thickness of slab will be decided?
You need the slab to be thick enough for the surface
Dear Wien2k Users,
I am trying to perform slab calculation of FeS2 in (0 0 1) direction. I have
used a= 10.2347 bohr and vacuum=25 bohr. The value of c, taken by the
program, is 86.4035 bohr (=3*10.2347+25+3*10.2347). I would like to ask some
question about the structure file (as enclosed):
> Dear Sir
Thanks a lot for your prompt response. For my question no. 1 , I could
represent it using xcrysden also (using repeat n times). But I am
desperate to learn that how to create in octave. I have installed the
octave but dont know how to use it. I will definitely try it (will try to
find o
Dear users
I want to ask some trivial questions.Kindly help me out.
1) How to represent an slab structure as xcrysden only shows one unit
cell/supercell.(kindly note that i have never used octave rather i dont
know how to use it).
2) Whenever I make supercell, Should I use sample.struct file which
Dear Mohit,
I deal also with slab calculations. In my case the slabs are oriented
along [111] direction and to create such a structure you need octave in
order to use the procedures to create a [111]-surface and define the
slab thickeness as well as the vacuum thickness. There are some topics
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