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About the calculation of magnetization Date: 2008/01/09 14:05 Name: Gunn Kim Hi, Dr. Ozaki. Happy new year! I have studied the magnetic properties of some chemical groups adosrbed onto the graphene sheet and carbon nanotubes. I often find that the OpenMx package gives me smaller magnetization values than other DFT packages.

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Re: About the calculation of magnetization ( No.1 ) Date: 2008/01/12 04:20 Name: H. Jeong Have you thought about differece of ways of calculating magnetization of specific atom in OpenMX and other packages ? Re: About the calculation of magnetization ( No.2 ) Date: 2008/01/16 10:47 Name: Gunn Kim In the case of the SIESTA code, I think that magnetization calculation scheme is almost same as that of OpenMX code. In addition, the OpenMx package sometimes gives me much smaller magnetization values than other DFT packages such as PWSCF and SIESTA packages. For -OH group, several papers report that it produces ~1 Bohr magneton, but OpenMX indicates about 0.5 Bohr magneton. Re: About the calculation of magnetization ( No.3 ) Date: 2008/01/15 10:03 Name: T.Ozaki Hi, Though the reason is not specified unless a more detailed information is availavle, such a difference can be attributed to pseudopotentials in many cases. Have you checked your pseudopotentials, and are you sure that they possess good trasferability? Even though you used the pseudopotentials in the database, we cannot offer any warranty about the transferabity as written in the website. It is highly desirable to check the transferabity of pseudopotentials and basis functions by yourself. Best regards, TO

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