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VPS and PAO grids Date: 2017/03/08 22:53 Name: Daniil Dear developers, Previously I asked some questions about embedding external pseudopotentials in OpenMX format. http://www.openmx-square.org/forum/patio.cgi?mode=view&no=1954 Now my question is about grids in .vps and .pao files. From my experience, only logarithmic grids are correctly recognized by OpenMX. Are there any other grid restrictions: min, max, step, number of points? Thanks.

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Re: VPS and PAO grids ( No.1 ) Date: 2017/03/10 00:17 Name: T. Ozaki Hi, OpenMX assumes that the grids is defined to be logarithmic. The other types of grids such as linear spacing cannot be accepted. > Are there any other grid restrictions: min, max, step, number of points? There is no restriction. How OpenMX analyzes these files can be found in Read_VPS() and Read_PAO() functions of SetPara_DFT.c. Regards, TO

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