Dear prof. Tran,
I appreciate your prompt response. I understand that the k-mesh for the band
structure plot is not suitable for calculations of DOS.
Please, if I understand correctly:
If I increase the number of K-points, then for DOS we use Efermi from
case.scf2? The same for Fermi surface ca
case.klist_band is suitable ONLY for band structure plotting.
Yes, tetra (DOS) will use :FER in case.scf2.
For Fermi surface, I understand from the UG that the Fermi energy used
is the one specified for spaghetti (i.e., case.scf).
On Wednesday 2017-03-29 17:03, Arena Konta wrote:
Date: Wed, 29
yes, i think its correct but you should fix your zero chemical potential,
because in doped materials the Fermi level moves into the band gap.
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr.
Yahia FAR
Hi,
It is not from experiment, from theoretical investigation, yes it does not
exist.
Best Regards,
2017-03-29 14:22 GMT+03:00 hüsnü kara :
> Hi,
>
> I mean that with mBJ and without mBJ. It is 0.6 eV without mBJ, 0.5 eV
> with mBJ
>
> Best Regards,
>
> 2017-03-29 13:43 GMT+03:00 hüsnü kara :
>
Hello,
If I understand correctly, this is not a discontinuity and the result is
correct. When the chemical potential is in the valence band (p-doping) S is
positive (transport by holes). When the chemical potential is in the conduction
band (n-doping) S is negative (transport by electrons). In
Dear All,
I have problem with determination of the right value of Fermi energy in my SO
calculation. Which value should I use to plot bandstructure, DOS and Fermi
surface? When Ef from case.scf should be equal the one from case.scf2 ? What i
we use mJB potential?
SCF: (100 000 k-points)
lapw0
NO you cannot make such a conclusion,
it would imply that always the method is correct that gives the largest band
gap, this is nonsense.
What is the band gap from experiment ?
I guess it is not known because the compounds do not exist, do they ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhi
Hi,
I mean that with mBJ and without mBJ. It is 0.6 eV without mBJ, 0.5 eV with
mBJ
Best Regards,
2017-03-29 13:43 GMT+03:00 hüsnü kara :
> Dear Wien Users,
>
> I study on magnetic quaternary-Heusler alloys. I did band structure
> calculations with GGA and GGA+mBJ approximations. I concluded th
Hi,
"lapw1 -band" uses case.klist_band instead of case.klist.
case.klist_band contains the k-points along your chosen k-path in
the BZ, such that the electron density and Fermi energy generated
by lapw2 are nonsense.
FT
On Wednesday 2017-03-29 11:56, Arena Konta wrote:
Date: Wed, 29 Mar 2017
Hi,
What is the value of :GAP in case.scf of the two calculations?
What do you mean with "GGA+mBJ"?
On Wednesday 2017-03-29 12:43, hüsnü kara wrote:
Date: Wed, 29 Mar 2017 12:43:18
From: hüsnü kara
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: [Wien]
Dear Peter Blaha and Wien Users,
Is there any free code to calculate lattice thermal conductivity by Wien2k
output?
Best Regards,
--
Hüsnü Kara
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Dear Wien Users,
I study on magnetic quaternary-Heusler alloys. I did band structure
calculations with GGA and GGA+mBJ approximations. I concluded that bandgaps
with GGA+mBJ are smaller than ones with GGA. So could I tell that GGA+mBJ
approximation is not appopriate for quaternary-Heusler alloys?
28.03.2017 12:24, elsa...@alumni.uv.es wrote:
> I was calculating the transport properties for 2D material.
Nobody answers your letter because, IMHO, either nobody knows (?), or
nobody understands the question (me, for example). No use to repeat, try
and make it clearer.
> In my results when
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