[Wien] Isolated Atomic Calculation - all time error

[Da Silva, Juarez]

Dear Konstantin

The box units are in Angstrom (you can use also 15x16x17 in atomic units
too).

 

The question concerning the k-points format, please, read the WIEN2k
users guide because this type of information is clearly explained there.

 

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: Tuesday, July 17, 2007 9:53 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Isolated Atomic Calculation - all time error

 

Dear Juarez,

 

thank you for detaled scheme. It look nice. 

 

Could I right understand that insted of the klist

        1    1    1    1    2  1.0 -7.0  1.5         1 k, div: (  1  1
1)

I need use 

        1    1    1    1   4  1.0 -7.0  1.5         1 k, div: (  2  2 2)

?

The second question concern of ort. botx 10x11x12.  This value in
angstrom or in borr?

Regards,

Konstantin


 


 

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