goranka.bilalbegovic at zg.htnet.hr
Tue Jun 20 11:55:22 WEST 2006
> To run octopus except by default pseudopotential like Cl, I used the 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 ?
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
0.145332527660E-04 0.175505007757E-04 0.206057010934E-04
(2) Do you have a proper unix permission to use the file Cl.ascii?
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