[Wien] Isolated Atomic Calculation - all time error

[Da Silva, Juarez]

Dear Konstantin

 

The calculation of a free atom using WIEN2k (super cell calculation) is
not something difficult like it appears for you. I have done such
calculations in past for many systems, like N, Ce, Al, Ga, In, Cu, Pd,
Pt, etc. I will provide below only some advices for you and try to
follow it and maybe you can obtain your results.

 

(1)     Orthorhombic box, e.g., 10x11x12. In case that you have
unlimited computer time, increases it.

(2)     (1/4,1/4,1/4) as k-point. You obtain it using a (2x2x2) mesh.

(3)     Using the same RKM as you have done with your bulk calculations.

(4)     Change your linearization energies slightly because it is a free
atom and not a bulk system. 

(5)     Using a small mixing scheme; I think that it still can converge
for most of the free atoms using the standard mixing parameter, however,
it could be better to decrease it slightly. 

(6)     Spin-polarized calculation is required.

(7)     In case that you are doing a NREL calculation, your free atom
calculation should yielded a total energy very close to the "lstart"
total taken into account that you are using a large cutoff energy. 

 

Bye

Juarez

 

 

------------------------------------

Dr. Juarez L. F. Da Silva

NREL, 1617 Cole Blvd., Golden, CO 80401, USA

Mailstop 3213

http://www.nrel.gov/

 

Office Location: SERF/W100-58

E-mail: juarez_dasilva at nrel.gov <mailto:juarez_dasilva at nrel.gov> 

Phone: (303) 384-6294

Fax:     (303) 384-6432

---------------------------------

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Konstantin
Nefedev
Sent: Monday, July 16, 2007 9:22 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Isolated Atomic Calculation - all time error

 

Dear WIEN2k community,

 

which single isolated atoms (from Periodic Table of the Elements) were
calculated by program package?

 

Regards,

Konstantin

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