forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

[abinit-forum] about the PAW+U

From: <hyello25@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] about the PAW+U
Date: Thu, 27 Nov 2008 10:12:03 +0100 (CET)

Hi, everyone

I am now doing some calculations of PAW+U, I met some problems.
(1) I am not so sure about the variable 'spinor', examples V5#8 & V5#16 give
different 'spinor' for NiO. I am confused which one is more reasonable? Is
the
value of this variable not very important? While we should care more about
whether it is positive or negative?
For example, supposed in ferromagnetic spin-polarized system NiMnO3 , (
Ni(+2), Mn(+4), O(-2)), we can give the the specific dmatpawu, with nsppol=2,
nspinor=1, nspden=2, what dose the 'spinat' should be set?
dmatpawu # The initial density matrix
# Mn atom 1 (spin-up )
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
# Mn atom 1 (spin-down )
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
#-----------------------------------------------------------------------#
# Mn atom 2 (spin-up )
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
# Mn atom 2 (spin-down )
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
#-----------------------------------------------------------------------#
# Ni atom 1 (spin-up )
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
# Ni atom 1 (spin-down )
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
#-----------------------------------------------------------------------#
# Ni atom 2 (spin-up )
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
# Ni atom 2 (spin-down )
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
#-----------------------------------------------------------------------#

(2) When I do some calculating some complicated systems with PAW+U, it is very
hard to get convergence in a scf process, sometimes 200 scf steps still dose
not work. How can I improve this?

(3) Is LSDA+phonon possible in ABINIT? If dose, is there any specific
conditions for the pseudopotentials ?

Thanks a lot in advance.

Bests,
Qian

-------------------------------------
Qian Guangrui
Graduated students
Physics Department
Nanjing University
Nanjing 210093 China
E-mail: hyello25@gmail.com

[abinit-forum] about the PAW+U, hyello25, 11/27/2008
- Re: [abinit-forum] about the PAW+U, Bernard Amadon, 11/27/2008
  - Re: [abinit-forum] about the PAW+U, hyello25 Qgrui, 11/28/2008