Total energy, geometry optimization, DFT+U, spin....
Moderator: bguster
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dr_sferrari
- Posts: 28
- Joined: Mon Mar 29, 2010 4:13 pm
Post
by dr_sferrari » 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.
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Attachments
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vzn.in- Input file for charge density calculation in ZnSe 2x2x supercell
- (3.09 KiB) Downloaded 352 times
Dr. Sergio Ferrari
Scientific Researcher (category Assistant) - CONICET (National Council of Research in Science and Technology)
IFLP (Physics Institute of La Plata)
Universidad Nacional de La Plata
La Plata, Argentina
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dr_sferrari
- Posts: 28
- Joined: Mon Mar 29, 2010 4:13 pm
Post
by dr_sferrari » 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
Dr. Sergio Ferrari
Scientific Researcher (category Assistant) - CONICET (National Council of Research in Science and Technology)
IFLP (Physics Institute of La Plata)
Universidad Nacional de La Plata
La Plata, Argentina
