Top Page > Browsing
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.
メンテ
Page: [1]

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
メンテ

Page: [1]

Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie