ABINIT Discussion Forums

Dear all,
It's me again,:)
i just have finished the static non-linear suscepblity calculation for KBe2BO3F2 (KBBF), whose space group is 155(R32),every thing goes well (ecut,kpoints testing , structure optimaztion,response calculation),after running anaddb,i obtained the non-linear suscepbility. The results i got is d21=-d22=-d15 are non-zero term which should belong to the point group R3m, and the R32 point group which
i calculate shoud have only non-zero term d11.
i aslo check the log file, according to the parameter acell and rprim the code really determine the space group 155 which is also point group R32.
i am really confused that.
could be some problem in my calculation?
Thanks in advance.

Xiaole

Dear Xiaole,

Could you gives us the value you are talking about? If the values are small it could be due to numerical accuracy problems. Did you impose a sum rules in your calculation?

sponce wrote:Dear Xiaole,

Could you gives us the value you are talking about? If the values are small it could be due to numerical accuracy problems. Did you impose a sum rules in your calculation?

Dear sponce
the value is about 0.7pm/V ,it seem like not a numercal problem. i am sorry i couldn't upload my input files right now,and what do you mean by impose sum rules( which parameter control this
process?), i will check later.
by the way,earlier i can visit abinit web site in my lab, but i dont known since when i cant visit it anymore.So every time i have to transmit my files to a U-disk and upload to the forum in my computer at dormitory.



Xiaole