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Open Core Date: 2017/02/26 05:14 Name: dch Dear OpenMx Developers & Users, I am interesting in calculations of electronic properties of Dy2Fe14B with open core approach to Dy-f state. Unfortunately, I could not find details of its implementation used in OpenmMX code, although some examples are provided in short description of OC pseudopotentials. May I ask for some additional informations? Best regards, DCH

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Re: Open Core ( No.1 ) Date: 2017/02/27 16:04 Name: dch Hi, Is it true that the magnetic moment for f-state of Dy is set by difference between initial charges for up and down spin states and then, used for construction of f-state electron density (in manner similar to "Density Functional Theory Applied to 4f and 5f Elements and Metallic Compounds" M.Richter in Handbook_of_Magnetic_Materials, vol. 13) which corrects EX potential? Best regards, DCH Re: Open Core ( No.2 ) Date: 2017/03/02 13:51 Name: T. Ozaki Hi, In the manual of Ver. 3.8, the tutorial can be found: http://www.openmx-square.org/openmx_man3.8/node36.html The charge density contributed by f-states can be fully spin-polarized along the z-axis toward upward or downward using the scheme. Regards, TO

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