about pseudopotentials in .files file

[raff]

hello!!! In the Abinis Help I didn't understood how can I include the pseudopotentials
in the .files file and I want to know if it is obligatory to include pseudopotentials
in the calculations or there are option for calculate without pp.
thanks

[Ngeah]

I'm no expert with ABINIT myself, but I believe this is how it works.

If you look at the tutorial file: t1x.in, you should see this:

Code: Select all

../t11.in
t1x.out
t1xi
t1xo
t1x
../../../Psps_for_tests/01h.pspgth

The part that says "../../../Psps_for_tests/01h.pspgth" states the location pseudopotential file (for H atom) on your hard disk. Of course, the location given is relative to the location of the .files file (hence the "../../../") and depends on where you saved your pseudopotential file.

If you're working with more than 1 type of atom, just start a new line and give the next location. I don't know if the order matters, but I usually list them in the order that I list them in the znucl input variable. I don't think you can run ABINIT without using pseudopotential files. I hope that helps.

[raff]

hello!!! thanks!!! the problem is that I can't find where are saved the pseudopotentials files,
I only find such files for the tests, then I don't know if there are others files and I
don't know what does means that (in the abinis help)

* pspcod=1 : Troullier-Martins pseudopotentials, generated by DC Allan and A Khein,
see ~abinit/doc/psp_infos/ psp1_info.txt ;
* pspcod=2 : Goedecker-Teter-Hutter (GTH) pseudopotentials. See Phys. Rev. B 54, 1703 (1996) if needed ;
* pspcod=3 : Hartwigsen-Goedecker-Hutter pseudopotentials. See Phys. Rev. B 58, 3641 (1998) if needed, and the
file ~abinit/doc/psp_infos/psp3_info.txt ;
* pspcod=4 or 5 : old format pseudopotentials, see ~abinit/doc/psp_infos/psp45_info.txt ;
* pspcod=6 : pseudopotentials from the fhi98pp code, see ~abinit/doc/psp_infos/psp6_info.txt ;
* pspcod=7 : pseudo atomic data for PAW ;
* pspcod=8 : pseudopotential file format from Don Hamann, providing additional flexibility.

thanks

[raff]

hello!. In this page http://www.abinit.org/downloads/psp-links ther are many pseudopotentials,
Do I have to download and make a pseudopotential file by my self or there are pp files saved among
the abinit files???? thanks!!!

[hamideh]

hi ,
in general i can say that ....
there isn't any difference between the psp that you download & psp for test in abinit . file both of theme are true and usually don't lead to error if U have an error i think it is related to your input file .
if there is your psp among psp for test you can use it but if it is not there you can make a psp file by vim ....
Sincerely
hamideh .

[raff]

thanks!!! Finally I understood how to use the pseudopotentials, only I want to know if the
psp in the page above are confirmed as true, and if everybody use this files in their calculations

Do the abinit users use fhi98pp????

thanks!!!

[hamideh]

hi raff
do U mean psp by fhi suffix ????
SO I can say YES OF COURSE in the answer of your question .
but you have to be carefully about choosing the psp ?
you can find different out put data in response to different psp .
best regards,
hamideh .

[raff]

thanks!!!! I`calculating successfully