ABINIT Discussion Forums

Posted: **Tue Oct 26, 2010 7:13 pm**

Dear Abiniters,
I have been trying to make positron lifetime calculations in II-VI semiconductors which have a cubic diamond/zincblend structure. I haven't have any problem until I tried to make a 2x2x2 supercell calculus. The problem appeared in the least expected way:

Code: Select all

 symfind : ERROR -
  The number of symmetries (including non-symmorphic
  translations) is larger than msym= 384
  Action : take a cell that is primitive, or at least
  smaller than the present one.

I simply do not understand why simmetry finder produces this error. I leave attached the input file used.

Posted: **Tue Oct 26, 2010 7:21 pm**

I have to point out that I decided to list all atoms of the unit cell (instead of the ones of the primitive cell) so to in a near future simulate vacancies or other defects

Posted: **Fri Oct 29, 2010 3:50 pm**

You have to set msym to a larger value. See the input variable

http://www.abinit.org/documentation/hel ... ml#maxnsym

Matteo

ABINIT Discussion Forums

Simmetry finder error in supercell calculations

Simmetry finder error in supercell calculations

Re: Simmetry finder error in supercell calculations

Re: Simmetry finder error in supercell calculations