[Wien] Magnetism of dilute alloys

2010-05-19 Thread Bin Shao
Thank you for the reply! When the RMT is set to be smaller and keep the value of RMT*KMAX the same, there will be more plane waves in Wien. On the other hand, VASP is package using a plan wave basis, so I think the results of the two package will be almost the same when the RMT set to be smaller.

[Wien] Magnetism of dilute alloys

2010-05-19 Thread Stefaan Cottenier
> When the RMT is set to be smaller and keep the value of RMT*KMAX the > same, there will be more plane waves in Wien. On the other hand, VASP is > package using a plan wave basis, so I think the results of the two > package will be almost the same when the RMT set to be smaller. Good attempt,

[Wien] Magnetism of dilute alloys

2010-05-18 Thread Bin Shao
Dear Stefaan, I note that the value RMT = 2.25 in my calculation FeZn35 and the value is generated automatically according the structure parameters of the system. In my opinion, the limitation of the value is zero, in my opinion, the calculation equates to VASP in this case. My question is whethe

[Wien] Magnetism of dilute alloys

2010-05-18 Thread Stefaan Cottenier
> I note that the value RMT = 2.25 in my calculation FeZn35 and the value > is generated automatically according the structure parameters of the > system. In my opinion, the limitation of the value is zero, in my > opinion, the calculation equates to VASP in this case. (I'm sorry, I don't catc

[Wien] Magnetism of dilute alloys

2010-05-14 Thread Bin Shao
Thank you for the reply. I'll try it. And if the difference comes from the precision of Wien2K, e.g. the rkmax should be set larger, now rkmax = 7. On Fri, May 14, 2010 at 1:20 PM, Stefaan Cottenier < Stefaan.Cottenier at ugent.be> wrote: > > Probably the magnetism got lost during your vasp calc

[Wien] Magnetism of dilute alloys

2010-05-14 Thread Bin Shao
Dear wien2k users, I am running wien version 9.2 on a machine of type cluster with operating system Centos 5.4, fortran compiler ifort and math libraries intel mkl. The purpose of my calculations in to get the magnetic property of Fe doped Zn. I generate the structure of FeZn35 by using the latti

[Wien] Magnetism of dilute alloys

2010-05-14 Thread Stefaan Cottenier
Probably the magnetism got lost during your vasp calculation. Is it possible to do fixed-spin-moment calculations in vasp? If so, do the vasp calculation with a fixed moment of 2.5 mu_B, and use the result of the latter calculation as starting point of a regular vasp scf-cycle. Another way to