Thank you for the reply. I'll try it.<br><br>And if the difference comes from the precision of Wien2K, e.g. the rkmax should be set larger, now rkmax = 7.<br><br><div class="gmail_quote">On Fri, May 14, 2010 at 1:20 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><br>
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.<br>
<br>
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).<br>
<br>
Stefaan<br>
<br>
<br>
<br>
Bin Shao wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div><div></div><div class="h5">
Dear wien2k users,<br>
<br>
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.<br>
<br>
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.<br>
<br>
In the process, I don't adopt any new structures provided in the Wien script _/initialize calc./_ and run the program by command line.<br>
<br>
After the scf calculation, it comes to that the system is magnetic with 2.54149 bohr magnetic moment.<br>
<br>
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.<br>
<br>
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.<br>
<br>
Any suggestion will be greatly appreciated! Thanks in advanced.<br>
<br>
Best regards,<br>
<br>
<br>
-- <br>
Bin Shao<br>
College of Information Technical Science, Nankai University<br>
94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br></div></div>
Email: <a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a> <mailto:<a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a>><br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Bin Shao<br>College of Information Technical Science, Nankai University<br>94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:binshao1118@gmail.com">binshao1118@gmail.com</a><br>