ABINIT Discussion Forums

Hello All
Is there any example or sample file to show how we can use spgroup flag to introduce the structure instead of using rprim,....?
Best regards,Payam Norouzzadeh

payam wrote:Is there any example or sample file to show how we can use spgroup flag to introduce the structure instead of using rprim,....?

Many. Try :
cd tests
grep spgroup */Input/*in

X.

Hello All

I know the atom positions of the material I am working with and also its space group but there is no
any report about its crystal structure like BCC,FCC or Hexagonal ...
Does anyone know how can I use spgroup instead of rprim?
can I use spgroup to reproduce ideal atom positions instead of using experimental data?

Best regards,Payam Norouzzadeh

hi payam
I think you can use nsym as an input variable in your input file it shows your space group but i advise U to check your xred ...
if you have correct xred & choose a suitable rprim & shiftk your out put shows correct SPgroup.
regards.
hamideh.

Dear Hamide

Thank you for your reply.
Actually I am using experimental data in xred. Also I use rprim for a primitive orthorhombic crystal ( as it is reported in papers) but ABINIT recognizes it as a primitive triclinic with a different space group.How can I fix it?
I will be thankful if you help me.

Best regards,Payam Norouzzadeh

Hello ABINIT Users
Because of following error I want to change the value of tolerance :
symatm : ERROR -
Largest error (above) is so large (0.01) that either input atomic coordinates (xred)
are wrong or space group symmetry data is wrong.
Action : correct your input file.

How can I do that ?(which flag?) Is it standard way to fix the problem?

Best regards,Payam Norouzzadeh

Hello,
i think you need tolsym,this flag can change tolerence but i have your problem with space group,and this flag can't solve your problem.
have you used nsym with symrel?do you now how can i find symrel?

Hello Mina
As Prof.Gonze mentioned use the examples in tests folder :
cd tests
grep spgroup */Input/*in

after running relevant example with desired space group you can find symrel and tnons in output file.
Regards,Payam Norouzzadeh

Hi payam,
thankyou for your attention,but i can't underestant your mean about how to find symrel,can i ask you tell me about this more?