Re: [SIESTA-L] problem in FERMID

2009-02-12 Thread asa aravindh
Dear all.. Thanks for all your suggestions. I have posted the querry to the smeagol mailing list. Best regards, Asa On Wed, Feb 11, 2009 at 2:25 PM, Stefano Sanvito sanvi...@tcd.ie wrote: Dear Asa, Pablo is right, this sounds more like a Smeagol problem ... in particular if the problem does

[SIESTA-L] Fwd: crystal energy calculation

2009-02-12 Thread Sarah Lebedev
*I am very sorry to re-send my email, but I really need to know the answer.* Dear Siesta users, I am sorry, I have not got my answer reading the whole archive about this subject. Therefore, I hope you would kindly let me know the answer of the following question: We all know that for the

Re: [SIESTA-L] Fwd: crystal energy calculation

2009-02-12 Thread R.C.Pasianot
Hello Sarah, Never did that type of calculation, so please sages out there correct me if I'm wrong ... Let say you want to calculate Fe, which is bcc. 1st, perform a calculation with the standard, cubic, two atoms unit cell. 2nd, perform the same calculation (keeping lattice parameter,

[SIESTA-L] ForceTol for each atom

2009-02-12 Thread pei zhao
For geometry relaxation we will define the MD.MaxForceTol to certain value such as 0.04eV/ang . Anyone know how can I find the force error on each atom for certain step? thank you,

Re: [SIESTA-L] Fwd: crystal energy calculation

2009-02-12 Thread Oleksandr Voznyy
1. Regarding the energy of the free atom, as I read the archive, it seems that we have to consider the ghost atoms surrounding the main atom to get the enrgy of the free atom?! or, it is enough to have the right basis of the atom and calculate its energy? It is very desirable to include