about pseudopotentials in .files file

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about pseudopotentials in .files file

Postby raff » Tue Oct 19, 2010 5:29 pm

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
raff
 
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Joined: Thu Oct 07, 2010 4:58 pm

Re: about pseudopotentials in .files file

Postby Ngeah » Tue Oct 19, 2010 10:56 pm

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.
Ngeah
 
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Re: about pseudopotentials in .files file

Postby raff » Sat Oct 23, 2010 3:22 pm

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
 
Posts: 23
Joined: Thu Oct 07, 2010 4:58 pm

Re: about pseudopotentials in .files file

Postby raff » Sat Oct 23, 2010 3:35 pm

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!!!
raff
 
Posts: 23
Joined: Thu Oct 07, 2010 4:58 pm

Re: about pseudopotentials in .files file

Postby hamideh » Sun Oct 24, 2010 10:12 am

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 .
hamideh
 
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Re: about pseudopotentials in .files file

Postby raff » Mon Oct 25, 2010 7:55 pm

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!!!
raff
 
Posts: 23
Joined: Thu Oct 07, 2010 4:58 pm

Re: about pseudopotentials in .files file

Postby hamideh » Tue Oct 26, 2010 10:45 am

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 .
hamideh
 
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Re: about pseudopotentials in .files file

Postby raff » Thu Oct 28, 2010 10:27 pm

thanks!!!! I`calculating successfully
raff
 
Posts: 23
Joined: Thu Oct 07, 2010 4:58 pm


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