[SIESTA-L] tensor or effective in optical properties ?

Hi Dear siesta user I calculeted optical properties of ZnO with siesta. I obtained dielecteric constant and other optical properties and checked them with experimental value. These results  are nearly true but I don't underestand, are these parameters (for example dielecteric constant ) tensor

Re: [SIESTA-L] why SCF does not converge in nanoparticle?

hing between 200-300 Ry and see if scf convergence improves. It will be slower, but if convergence is better, it'll be worth it. Marcos On Wed, Apr 21, 2010 at 12:46 PM, mahshid hezary wrote: Hi Dear User I want to calculate nanoparticle properties of ZnO with siesta. but SCF does no

[SIESTA-L] why SCF does not converge in nanoparticle?

Hi Dear User I want to calculate nanoparticle properties of ZnO with siesta. but SCF does not converge.for more discription my fdf is below. why SCF does not converge? Best Regards. Mahshid SystemLabel  ZnO NumberOfAtoms    72 NumberOfSpecies  2 %block ChemicalSpeciesLabel     1   30  Zn   

Re: [SIESTA-L] Deforming the shape of supercell

Thanks a lot dear Andrei for your help Best Regards Mahshid --- On Sun, 4/11/10, apost...@uni-osnabrueck.de wrote: From: apost...@uni-osnabrueck.de Subject: Re: [SIESTA-L] Deforming the shape of supercell To: siesta-l@uam.es Date: Sunday, April 11, 2010, 7:42 PM > Dear Andrei, > Thank you for

Re: [SIESTA-L] Deforming the shape of supercell

Dear Andrei, Thank you for your prompt reply. I did not underestand your solution: "if you want a nanoparticle, make it compact (connected) PRIOR TO putting it into a large supercell site". I mean how I can compact the nanoparticle? And in your hint (And a hint: unless you have a special reason to

[SIESTA-L] Deforming the shape of supercell

Thanks for replying dear Andrei My calculation started with bulk zno( four atoms per unit cell ) .I used lattice parameters and atoms position of experimental data and bandstructure,DOS is ok. Then i made supercell 2*1*2 of the unit cell using wien2k and save it as zno.xsf . its shape using xc

[SIESTA-L] Deforming shape in nano calculation

dear all I want to calculate electerical prorerties of ZnO in nano scale .I made supercell 2*1*2 of zno, my results are true. Then I just increased lattice constant 25 Ang ,but after calculation, the shape of supercell in xcrysden was deformed . I also attached my fdf  What is this meaning? Is

[SIESTA-L] optical calculations !!!

Dear siesta users, I am doing spinpolarized calculations. Dose anyone know if siesta can do optical properties with spinpolarized options? I have done it with the following .fdf file. But I got the following errors: ##   0.  680.1539    ##  2    ##   1.0307    ##   1.0307    ##   0.0032    ##   0

[SIESTA-L] problem in optical calculations

  Dear all users:   I would like to do some researches about the optical property but I am not        experienced enough in optical calculations with siesta.   when I haven't set the SpinPolarized,I can get the filename.EPSIMG but when I use the command 'optical' I   can't transform the e2.dat f