Dear All
What is no shape approximation?
Regards
SIkander
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uftrag von sikander Azam
[sikander.physi...@gmail.com]
Gesendet: Montag, 21. September 2015 13:40
An: A Mailing list for WIEN2k users
Betreff: [Wien] Need your help please
Dear All
What is no shape approximation?
Regards
SIkander
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Hello Sikander,
you might want to read some introductionary chapter of your favorite
book on statistical physics or on thermodynamics ... My first try at a
short answer would be: Calculate microscopic properties from a proper
Hamiltonian and density matrix for the system. Calculate
Resp. all
I am confused a bit that the Properties like, Electronic structure, optical
and thermoelectric properties are microscopic or macroscopic properties.
Regards
SIkander
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Dear user
I am doing calculations on silicon dioxide, but When I make the supercell,
and replace Oxygen by Nitrogen. This give me metalic nature,
Please help me in this regards
Regards
sikander
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Resp. Prof. Víctor Luaña
Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV
band gap, but when I doped Nitrogen at Oxygen site then I get metallic
nature. This is the confusion.
Regards
sikander
On Thu, Sep 10, 2015 at 3:24 AM, Víctor Luaña <
On Thu, Sep 10, 2015 at 03:48:01AM -0700, sikander Azam wrote:
> Resp. Prof. Víctor Luaña
> Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV
> band gap, but when I doped Nitrogen at Oxygen site then I get metallic
> nature. This is the confusion.
Sikander,
Then you are
On Thu, Sep 10, 2015 at 03:07:41AM -0700, sikander Azam wrote:
> Dear user
> I am doing calculations on silicon dioxide, but When I make the supercell,
> and replace Oxygen by Nitrogen. This give me metalic nature,
> Please help me in this regards
Sikander,
Silicon nitride, Si3N4, exists in
Dear all
I need the answer for the following question
I am using the Wien2k code to calculate the imaginary part of the complex
dielectric function has certain limitations: the local field effects are
neglected, phonon contributions to the optical spectra band gap and
excitonic effects are not
In a spin-polarized case, you have to calculate both spins (up and dn),
before you can run x lapw2 -up -fermi
Probably this cannot be done directly in xcrysden, but you need to execute
x lapw1 -dn in a terminal window.
On 05/05/2015 01:40 PM, Sikander Azam wrote:
Resp. All
Calculating
Resp. P.BlahaThanks sir for your kind reply.with best regardssikander
On Tuesday, May 5, 2015 5:33 AM, Peter Blaha
pbl...@theochem.tuwien.ac.at wrote:
In a spin-polarized case, you have to calculate both spins (up and dn),
before you can run x lapw2 -up -fermi
Probably this
Resp. AllCalculating the Fermi surface, I am facing the following problem,
please help me.
Error in lapw2'FERMI -# of k-points in up and down not equal:'FERMI -k1, 224
225 check INPUTS OF LAPW1
With best regardssikander
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