Dear wien2k users,<br><br><div>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.</div><div><br></div><div>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 <u><i><font size="-1">initialize
calc.</font></i></u> 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></div>-- <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>