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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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 macroscopic
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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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
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 <
vic...@fluor.quimica.uniovi.es
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 natu
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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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 ta
Resp. P.BlahaThanks sir for your kind reply.with best regardssikander
On Tuesday, May 5, 2015 5:33 AM, Peter Blaha
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 cannot be done directly in xcry
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 t
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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