Dear users.
I am trying to calculate the electronic and magnetic properties of a thin film.
I created a slab of 5 monolayer and run the scf. I desire to obtain the DOS of
the just top monolayer but there is no option in DOS program for this task. In
DOS program i can plot DOS just for
Dear users
I obtained dielectric function curve (both real and imaginary). There are some
peaks in imaginary part of dielectric function which correspond to transition
on its band structure. How can i specify which transition in bands correspond
to those peaks?
Thanks in advance.
Dear users
I am interested in obtaining dielectric curve as a function of energy by
considering intra-band contribution for a half metal compound. I follow these
steps:
1- x joint (mode=6) --- obtaining plasma frequencies for both spin up and down
which is written in .ouputjoint (up/dn)
2- x
Dear users.
I am trying to obtain optical properties of a half-metal compound. As i know
for metallic systems we should put tetra/with value=101. But in half-metal
systems one spin channel has metallic behavior and other has insulator or
semiconductor behavior. Accordingly, which value
dear users
I am trying to obtain electronic properties of a compound by using two exchange
potential (pbe and engel-vosko). I first run a calculation by use GGA now is it
possible to i just save the calculation, change the potential in case.in0 and
re-run the calculation. i mean is it
Dear users
I am trying to run mBJ+SO for a cubic structure. Also i need to investigate the
effect of lattice change on its magnetic properties. As i know for GGA
calculation, i can just change the lattice and again run_lapw. But for mBJ we
need some initialization. By this explanation, is it
Dear users
I am trying to obtain transport properties of a half metal by Boltztrap. As it
has been reported in the following article
J. Phys. D: Appl. Phys. 42 (2009) 084003 (11pp)
for this calculation, they used a modified Boltztrap code to handle both spin
up and dn
Thank you dears Elias and Gavin.
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Dear users
I am trying to obtain transport properties of a magnetic material by BoltZtrap.
In case.intrans need to specify the valence electron. Now in spin polarize
calculation,what did it mean the valence electron? As i know for every spin i
must run boltztrap separately. the
Dear users
I am trying to obtain transport properties of a magnetic material by BoltZtrap.
In case.intrans need to specify the valence electron.
Now in spin polarize calculation, the valence electron must split to up and dn
or the total valence electron must insert.
thanks.
Dear users
I am trying to construct the case.energy as an input file for BlotZtraP. My
normal calculations were performed in parallel. Now I want to use
gather_energy.pl to generate case.energy. Now, how can i run this program. What
is the command for doing this?
thanks
Dear users
I am trying to represent band structures in irreducible representation. The
space group of compound is 221 and spin-orbit interaction is included (RLO is
not included). I run the following sequence of programs for obtaining band
structures:
x lapw1 -band -up -p
x lapw1
Thank you very much for your helpful responds.
What i realized is that for obtaining more details such as band labeling i need
to run irrep. As you said for topological characterization, it is necessary to
obtain band structures in irreducible representation. Is there any difference
in
Dear users
I am trying to label the band structures (i.e. gamma 6, gamma 7 etc). In fact,
for investigation of the topological properties of compounds, it is required to
specify the band index. Now how can i label the band structures? Any
suggestions will be appreciate in advanced.
ِDear users
I am trying to obtain imaginary and real part of Dielectric function. As i know
these information can be find in case.joint and case.epsilon but the Im_eps_xx
which is in both file have a different value. What is the reason of this
discrepancy?
Regards
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