[Octopus-users] pseudopotential

[Goranka Bilalbegovic]

moshiour wrote:
> To run octopus except by default pseudopotential like Cl, I used the species
> block:
> %species
>   'Cl' | 35.453    | spec_ps_tm2 | 17 | 1 | 0
> %
> And I put the Cl.ascii file in my working directory, but it is not working
> what should i write in species block ?

Dear Moshiour,

As Micael told you several days ago, you should look in the manual for 
the version of the octopus you use and check everything. Your "species 
block" looks OK for 2.0.1.

Writing only "but it is not working" on the mailing list is not a good 
idea.  You should write an error message, or something like that. It is 
important to know how you prepared your pseudopotential file Cl.ascii. 
For example, you should check:

(1) Does Cl.ascii have the heading similar to the TM2 pseudopotential 
files in the ../octopus-2.0.1/share/PP/TM2/ ?
Type "head Cl.ascii" and compare with:

----------------
 Na ca nrl nc
 ATM3      no_date   Troullier-Martins
 3s 1.00  r= 2.94/3p 0.00  r= 2.94/3d 0.00  r= 2.94/4f 0.00  r= 2.94/
   4  0 1054        0.0002253411        0.0125000000        1.0000000000
 Radial grid follows
  0.283444219413E-05  0.570453728205E-05  0.861073372194E-05  
0.115534856129E-04
  0.145332527660E-04  0.175505007757E-04  0.206057010934E-04  
0.236993311002E-04
.......
 ----------------
 
 (2) Do you have a proper unix permission to use the file Cl.ascii?
 (3) ...

Best regards,
Goranka