[g0203654@nus.edu.sg: [Opium-talk] about the opium package]

[Eric J. W. <ew...@pa...>]

Dear all,
I have some questions about the package.
1, can the pp generated by opium be used to do response calculation by
ABINIT package?
2, although I add [Configs] unit in the .param file, but the .rpt does
not contain any info about the test result. Why?
Regards
Rongqin 


Dear Rongqin,

The opium potentials can be used in response function calculations.
The exchange-correlation functionals that are available are
Perdew-Zunger LDA as well as Perdew-Burke-Ernzerhof GGA.

If you want to do non-linear response calculations, perhaps
Perdew-Wang LDA would be a better choice.  This is available in the
latest release of Opium (v1.0.1).

About the [Configs] variable, are you running 'tc'.  If so, could you
send me your param file and output?  I would be happy to help look
into this.

Let me know if you have any further questions.

Sincerely, 

Eric