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Outputting core electron density? Date: 2020/06/22 03:59 Name: Kelvin Dear OpenMX, Thank you for the help in the past threads. May I ask if there any way to output core electron density in OpenMX? Core electron density are useful for electron scattering simulation to intrepret electron microscopy results. Thank you again. Regards, Kelvin

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Re: Outputting core electron density? ( No.1 ) Date: 2020/06/26 16:27 Name: Naoya Yamaguchi Hi, For visualizing core electron density, the following page in the manual of ADPACK may be useful: http://www.openmx-square.org/adpack_man2.2/node10.html Regards, Naoya Yamaguchi Re: Outputting core electron density? ( No.2 ) Date: 2020/06/27 22:40 Name: T. Ozaki Hi, If you do not hesitate to make program codes, this can be possible. All the information you need to construct all electron density can be available. The total and valence elecron densities are stored in the vden file as mentioned at http://www.openmx-square.org/adpack_man2.2/node25.html The vden file can be obtained by ADPACK. So, once you get the cube file of charge density by OpenMX, you can add core density to the valence density. Regards, TO

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