The ABINIT Users Mailing List ( CLOSED )

[psavita@crlindia.com]

Hello,

The following PP was found at pwscf
site :http://www.quantum-espresso.org/pseudo/1.3/html/Mn.html


Name: Manganese
Symbol: Mn
Atomic number: 25
Atomic configuration: [Ar] 3d5 4s2
Atomic mass: 54.938049(9)

Available pseudopotentials:

Mn.pbe-sp-van.UPF   (details)

                  Perdew-Burke-Ernzerhof (PBE) exch-corr
                 semicore state s in valence
                 semicore state p in valence
                 Vanderbilt ultrasoft


You may visit the site and download if it suits you.


Regards,
Savita Pundlik
Applications - Nanotechnology
Computational Research Laboratories
Pride Portal, Off Senapati Bapat Road
Pune - 411016, India.

Skorlans Mathew <skorlans@gmail.com>

01/20/2009 06:39 AM

Please respond to
forum@abinit.org

To	forum@abinit.org
cc
Subject	[abinit-forum] seeking link for ultra-soft potential

dear users;
  i am doing band structure calculations of YMnO3 different phases.
I am in
need of ultra soft potential (semi core included) for Mn, i couldn't find
it in
 the abinit potential table. I will be grateful if any one can send me
the same
 or the link from where i can get it. 
Thanks and regards
Skorlans K M
M S student
NITT- India

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