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["Anil Yadav" <anil5784@gmail.com>]

Dear Masayoshi,

I tried with pseudopotentials of Ca and Na for which lmax are same (lmax=2). But still I am getting the same error:

pspini: BUG -
Problem with the alchemical pseudopotentials : ilmn>lmnmax.
Action : contact ABINIT group.

However, apparently I found that the previous input file ( in which I have lmax = 2 for Ca and lmax = 1 for Na)
is running fine in the older version of abinit-4.4.4.

So, I do not understand why I am not getting the above error in this older version.

Would you please help me out  whether shall I continue with the older version?

Thanks
Anil

On Tue, Oct 14, 2008 at 5:09 AM, Masayoshi Mikami <masayoshi.mikami@gmail.com> wrote:

Dear Anil,

I just thought that your pseudos (Na and Ca) are inconsistent, lmax = 2 for Ca
and lmax = 1 for Na, respectively.

From the log attached in the e-mail (<-- Thanks !):
---------

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   1 , psp file is ../pseudo/8o.phoney_mod
 read the values zionpsp=  6.0 , pspcod=   5 , lmax=   1

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   2 , psp file is ../pseudo/ca.fhi
 read the values zionpsp= 10.0 , pspcod=   6 , lmax=   2

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   3 , psp file is ../pseudo/na.pot
 read the values zionpsp=  9.0 , pspcod=   6 , lmax=   1

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   4 , psp file is ../pseudo/nb.fhi
 read the values zionpsp= 13.0 , pspcod=   6 , lmax=   2

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   5 , psp file is ../pseudo/22ti.psp_mod
 read the values zionpsp= 12.0 , pspcod=   4 , lmax=   2

---------

Still, I am not sure that the heterovalent alchemical treatment will work for
this case. (the ionic sizes are different...) But you may give it a try.

Regards,
Masayoshi