[SIESTA-L] For help: error in stepf: Fermi-Dirac step function

I used following unit cell vectors and kgrid, there was an error as show below. But when I changed the kgrid in z direction to 45, the error was gone. But it is unphysical,since that direction is mostly vaccum region. Does this error have any relation with settings of kgrid? Many thanks. Jiakan

RE: [SIESTA-L] Help with Bismuth pseudo potential

Hi, Correct the line of the f orbitals: You have to use 5f not 6f. Besides, have look at atom_table.txt within the Contrib folder of the atom utility. Regards, Roberto pg Bismuth tm2 2.50 n=Bi c=rvr 0.0 0.0 0.0 0.0 0.0 0.0 134

Re: [SIESTA-L] do we need spin-polarized pseudopotential

No. The pseudopotential is designed to be transferable to all types of systems. Chris On 17 June 2010 20:36, He Jinghui wrote: > Dear All: > > Do we need spin-polarized pseudo potential if we set the spin-polarized as > true in our calculation? > > jinghui

RE: [SIESTA-L] Help with Bismuth pseudo potential

Thanks, that helps a lot (apparently I can't count). Now I'm getting huge values for excitation energies in my test OUT file. ATM 3.2.2 18-JUN-10 Bismuth GS-6s2 6p3 &v&d ATM 3.2.2 18-JUN-10 Bismuth 6s2 6p2 7s1 &v&d ATM 3.2.2 18-J

Re: [SIESTA-L] Help with Bismuth pseudo potential

I believe there is an error concerning the number of non-valence orbitals, which are 11 plus the 2 f orbitals (4f, 5f)=13. But check including/omitting the 5f orbital. Therefore it should work with: pg Bismuth tm2 2.50 n=Bi c=rvr 0.0 0.0 0.0 0.0

[SIESTA-L] Help with Bismuth pseudo potential

Hey all, Thanks for your help in my previous email about band gaps! I'm back again with a weird issue: I have generated a Bismuth pseudo potential with what I thought was only valence states: pg Bismuth tm2 2.50 n=Bi c=rvr 0.0 0.0 0.0 0.0 0.

Re: [SIESTA-L] How to deal with SystemLabel.VH ?

Thanks a lot~~ 2010/6/18 Alexander Vozny > It can be converted to CUBE or XSF formats > by Andrei Postnikov's tool /Util/Contrib/APostnikov/ > or grid2cube utility in /Util/Grid/ >

Re: [SIESTA-L] How to deal with SystemLabel.VH ?

It can be converted to CUBE or XSF formats by Andrei Postnikov's tool /Util/Contrib/APostnikov/ or grid2cube utility in /Util/Grid/

RE: [SIESTA-L] Who can help me!

Dear Jose A.: Thank you very much again! Sincerely, Mengqiu > From: jose.torres.alo...@uam.es > To: siesta-l@uam.es > Date: Thu, 17 Jun 2010 17:57:26 +0200 > Subject: RE: [SIESTA-L] Who can help me! > > Dear Mengqiu: > > Transiesta is designed to give accurate > calculations of la