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[abinit-forum] PAW SPHERES ARE OVERLAPPING !

From: Quan Phung Manh <manhquank9@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] PAW SPHERES ARE OVERLAPPING !
Date: Sun, 17 May 2009 17:43:34 +0700
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Dear Abibit user.
I'm learning how to calculate with PAW. When I calculate some tests, I have this warning:

chkpawovlp : WARNING -
PAW SPHERES ARE OVERLAPPING !
   Distance between atoms   2 and   4 is :   3.68213
   PAW radius of the sphere around atom   2 is:   2.31182
   PAW radius of the sphere around atom   4 is:   1.41465
   This leads to a (voluminal) overlap ratio of 0.05 %

COMPENSATION DENSITIES ARE OVERLAPPING !!!!
   Distance between atoms   2 and   4 is :   3.68213
   Compensation radius around atom   2 is:   2.31182
   Compensation radius around atom   4 is:   1.41465
   This leads to a (voluminal) overlap ratio of 0.05 %
THIS IS DANGEROUS !, as PAW formalism assume non-overapping compensation densities.

=> Note that other spheres are overlapping !

       Overlap ratio seems to be acceptable (less than value
       of "pawovlp" input parameter): execution will continue.
       But be aware that results might be approximate,
       and even inaccurate (depending on your physical system) !

I use pawovlp to avoid error. But is this nomal? How can I avoid this?

Best regards.

--
Quan Phung Manh
Khoa Hoá học - ĐH Khoa học tự nhiên - 19 Lê Thánh Tông Hà Nội

[abinit-forum] PAW SPHERES ARE OVERLAPPING !, Quan Phung Manh, 05/17/2009
- [abinit-forum] Re: PAW SPHERES ARE OVERLAPPING !, Quan Phung Manh, 05/17/2009
  - Re: [abinit-forum] PAW SPHERES ARE OVERLAPPING !, Josef Zwanziger, 05/17/2009