Re: [SIESTA-L] bad pseudos...

Dear Pablo Why you don't get these from http://www.icmab.es/siesta/Pseudos-Bases? Of course you should login for download. In addition, the name of the pseudopotential file must be the same as your element and with capital letter. It means that for Carbon your file must be named as C.psf not c.ps

[SIESTA-L] Please help

Dear siesta users; I calculated polyacetylene chain DOS in siesta. Then I constructed a .fdf file for polyacetylene MOLECULE and got nearly reasonable results. Now, I added an impurity (like Iodine, Li, N, Na). I expected the band gap in DOS decreased strongly, but nothing happened overall! Wher

Re: [SIESTA-L] About Convergence Monday, May 3, 2010 2:18 PM

Thanks for your attention. My system is a molecule, so only the gamma point is used. For this, I used Kgrid-Monkhorst-Pack block: %block kgrid_Monkhorst_Pack    1 0  0  0.5    0 1  0  0.5    0 0  1  0.5 %endblock kgrid_Monkhorst_Pack The system is not magnetic. There is narro

Re: [SIESTA-L] About Convergence

Thanks for your attention. My system is a molecule, so only the gamma point is used. For this, I used Kgrid-Monkhorst-Pack block: %block kgrid_Monkhorst_Pack    1 0  0  0.5    0 1  0  0.5    0 0  1  0.5 %endblock kgrid_Monkhorst_Pack The system is not magnetic. There is narro

Re: [SIESTA-L] Shifting fermi level

You can do this, by using xmgrace. First plot your DOS with it and for shift all the states: Data -- transformations -- Evaluate expression then select your sets and write the amount you want to shift in Formula box. Best Regards; Akram Keyhannezhad --- On Mon, 5/3/10, akbar jahangiri wrote

[SIESTA-L] About Convergence

Hello, I have a problem about SCF iteration convergence. I did everything I guessed can help but it does not converge! I changed DM.MixingWeight (decreased it), DM.NumberPulay, DM.Tolerance even but nothing happened. I really do not know what should I do. Please someone help me. Regards; Akram

Re: [SIESTA-L] About Band Gap

05:30 -0700, Akram Keyhannezhad wrote: > Dear all, > Can someone say me which parameters have affect on band gap energy? > I have a huge underestimate at gap energy calculation. The band gap underestimation is a problem affecting the DFT formalism and is not specific to siesta. If your ba

[SIESTA-L] About Band Gap

Dear all, Can someone say me which parameters have affect on band gap energy? I have a huge underestimate at gap energy calculation. How I can improve it? Thanks a lot; Akram

[SIESTA-L] kgrid_Monkhorst_Pack

Dear all; I have a question about magnitude of matrix elements of kgrid_Monkhorst_Pack.   How much I am authorized to increase Mk(j,i)? I used 1400 for Mk(1,1) while I try calculate a polyacetylene chain periodic in X direction.  This is true?  I really appreciate your help before. Best regar

Re: [SIESTA-L] how to set the bandlines in fdf

Hi Fen you can find the coordinate of these points (in reciprocal lattice) by use Xcrysden: Tools / K-path Selection you can see your lattice type and also choose your suitable points. Regards; Akram --- On Tue, 2/16/10, Fen Hong wrote: From: Fen Hong Subject: [SIESTA-L] how to set the bandli

[SIESTA-L] problem about DOS

Dear all I defined my matter (polyacetylene) correctly (I see it in Xcrysden) ,but when I draw DOS used Xmgrace it is not  the same as I expect (Obtained from experimental)! I really do not know what should I do. Why I can't get correct DOS? What is wrong about it? Thank you very much. Best regar

[SIESTA-L] hybridization in siesta again!!!

Dear siesta's users, I want to ask two question again. Does anybody know, where I can find the hybridization that siesta considers in output files? you know polyacetylene (the structure I work on) is created through polymerization of ethene(ethylen) and the orbitals are sp^2 hybridized orbitals

Re: [SIESTA-L] TranSIESTA compilation: type of the actual argument differs from the type of the dummy argument

--- On Wed, 1/13/10, Vasilii Artyukhov wrote: From: Vasilii Artyukhov Subject: [SIESTA-L] TranSIESTA compilation: type of the actual argument differs from the type of the dummy argument To: SIESTA-L@uam.es Date: Wednesday, January 13, 2010, 10:50 AM Dear developers, I'm getting the followin

[SIESTA-L] hybridization in siesta!!!!

Dear all, I need help eagerly! I am working on polyacetylene and I want to know how should somebody consider sp, sp^2 or sp^3 hybridization in calculation ( in generating the pseudopotentials, in PAO basis or ). I would be sincerely grateful if you could guide me. regards; Akram

[SIESTA-L] rho2xsf error!!!

2A  Unknown   Unknown  Unknown rho2xsf    08049436  Unknown   Unknown  Unknown libc.so.6  00BC4E8C  Unknown   Unknown  Unknown rho2xsf    08049341  Unknown   Unknown  Unknown Could anybody guide? Thanks in advance, Akram Keyhannezhad