Re: [SIESTA-L] I need this pseudopotential and basis-set file

[Garcia-Suarez, Victor]

Dear Chaohao

Try these ones:

DZP

Fe          3
 n=4    0       2       P
   5.0  0.
 n=4    1       1
   5.0
 n=3    2       2
   5.2  0.

TZP

Fe          3
 n=4    0       3    P  2
   7.0  4.6  0.
 n=4    1       3
   5.6  5.0  0.
 n=3    2       3
   8.0  5.0  0.

Pseudo

   pe   Iron
        tm2      2.0
   Fe   pbr
       0.0       0.0       0.0       0.0       0.0       0.0
    5    4
    4    0     1.00      0.00
    4    1     0.00      0.00
    3    2     7.00      0.00
    4    3     0.00      0.00
      2.00      2.00      2.00      2.00      1.00      0.70

You can find the results in these references:

Journal of Physics: Condensed Matter 16, 5453–5459 (2004).
European Physical Journal B 40, 371–377 (2004).

Regards,

Victor

-------------------------------------------------------------
 Dr. Victor Manuel Garcia Suarez
 Research Assistant   | Tlf: 0044 - (0)1524 593 995
 Physics Department   | Fax: 0044 - (0)1524 844 037
 Lancaster University | e-m: [EMAIL PROTECTED]
                      |      [EMAIL PROTECTED]
 Lancaster LA1 4YB    |      
 United Kingdom       |
 www: http://condmat.uniovi.es/victor
-------------------------------------------------------------



-----Original Message-----
From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta on 
behalf of Chaohao Hu
Sent: Mon 11/6/2006 07:39
To: SIESTA-L@listserv.uam.es
Subject: [SIESTA-L] I need this pseudopotential and basis-set file
 
Dear Siesta users,
Can somebody provide me a pseudopotential and basis-set files of Fe. I can not 
obtain accurate results such as lattice constant, bulk modulus when running the 
example provided in siesta package. I need these files!
I would appreciate your any hints or help.
Thanks in advance.
 
Best regards,
C.H. Hu