Top Page > Browsing

How to obtain the initial charge? Date: 2019/10/21 15:58 Name: Liu Jie   <15284076358@163.com> Dear Dr. T. Ozaki ! Would you please tell me how to obtain the initial charge.I have leared I can get it by the superposition of atomic charge density weighted by the numbers in the topic‘Initial spin charges question?’ of the forum.But I want to known the specific way to get it.Can you tell me straightfoward or where I can get the method.Your answer will be greatly appreciated! Best regards! Liu Jie

Page: [1]

Re: How to obtain the initial charge? ( No.1 ) Date: 2019/12/16 23:19 Name: T. Ozaki Hi, As explained at http://www.openmx-square.org/openmx_man3.9/node22.html you may obtain 'filename.dden.cube' and 'filename.tden.cube' files, which store (rho-rho_A) and rho, respectively, in the cube format, where rho is the charge density and rho_A is the superposition of atomic charge density. Then, using a utility tool 'diff_gcube.c' explained at http://www.openmx-square.org/openmx_man3.9/node209.html you can calculate rho_A as % ./diff_gcube filename.tden.cube filename.dden.cube filename.Aden.cube Regards, TO

Page: [1]