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 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 convince you about the feasibility of the magnetic result in > wien2k, is to make a nonmagnetic calculation for this system by wien2k. Is > the energie larger or smaller than the energy of the magnetic result? (once > you have the magnetic and nonmagnetic energies with both codes, you can even > compare the energy difference for the two codes). > > Stefaan > > > > Bin Shao wrote: > >> 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 lattice parameter of >> pure Zn and making a supercell of 2x2x2, then substitutes a Zn atom with Fe >> atom. I use the exchange correlation of PBE-GGA and klist 11x11x11. >> >> In the process, I don't adopt any new structures provided in the Wien >> script _/initialize calc./_ and run the program by command line. >> >> After the scf calculation, it comes to that the system is magnetic with >> 2.54149 bohr magnetic moment. >> >> However, I did a calculation using another DFT software VASP with the same >> lattice parameter, the same exchange correlation, except k-mesh. In the >> VASP, the k-mesh is 8x8x8. But the result of VASP shows the system is >> nonmagnetism. >> >> Although in the calculations I did before, the results of the two software >> have something different within 0.1 bohr magnetic moment. The huge >> difference of the above result puzzled me. >> >> Any suggestion will be greatly appreciated! Thanks in advanced. >> >> Best regards, >> >> >> -- >> Bin Shao >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100514/556fd965/attachment.htm>