[Wien] Need your help please

2015-09-21 Thread sikander Azam
Dear All What is no shape approximation? Regards SIkander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Need your help please

2015-09-21 Thread Fecher, Gerhard
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 ___ Wien mailing

Re: [Wien] need your help please

2015-09-16 Thread pieper
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

[Wien] need your help please

2015-09-15 Thread sikander Azam
Resp. all I am confused a bit that the Properties like, Electronic structure, optical and thermoelectric properties are microscopic or macroscopic properties. Regards SIkander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] need your help please

2015-09-10 Thread sikander Azam
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] need your help please

2015-09-10 Thread sikander Azam
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 <

Re: [Wien] need your help please

2015-09-10 Thread Víctor Luaña Cabal
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

Re: [Wien] need your help please

2015-09-10 Thread Víctor Luaña Cabal
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

[Wien] Need your help please

2015-06-10 Thread sikander Azam
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

Re: [Wien] Need your help please

2015-05-05 Thread Peter Blaha
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

Re: [Wien] Need your help please

2015-05-05 Thread Sikander Azam
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

[Wien] Need your help please

2015-05-05 Thread Sikander Azam
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 ___ Wien mailing list