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PAO visulization Date: 2021/05/09 23:15 Name: Xin   <80610702@qq.com> Dear openMX developers, I want to plot specific basis orbital, how to do it? I do not understand the datum in file ".pao". Best, Xin

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Re: PAO visulization ( No.1 ) Date: 2021/05/10 01:47 Name: Naoya Yamaguchi Hi, You can refer to http://www.openmx-square.org/adpack_man2.2/node22.html Regards, Naoya Yamaguchi Re: PAO visulization ( No.2 ) Date: 2021/05/10 21:20 Name: Xin  <80610702@qq.com> Hi, Thanks for your suggestion. This tutorial seems tell me that the radial function of numerical atomic orbital is stored in the file with suffix ".pao" in the directory PAO. I guess that the ridial function, e.g., is included in the region between "<pseudo.atomic.orbitals.L=3" and "pseudo.atomic.orbitals.L=3>" in file ".pao". How to extract it? It seems that it's not straightforward. I need a explicit relation beteen the radial point r and the corresponding value of ridial function. Best, Xin Re: PAO visulization ( No.3 ) Date: 2021/05/11 02:43 Name: Naoya Yamaguchi Dear Xin, >I need a explicit relation beteen the radial point r and the corresponding value of ridial function. You can get values of r and the radial part for the n-th PAO of the L value from the second and (n+2) columns, respectively, as the above manual page says "in order of log(r), r, and the radial part 1, the radial part 2,...". Regards, Naoya Yamaguchi

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