Dear Stefano,
Thanks for your reply. I had not initially realized that discussions in
the forum about symmetry and FFT grid are directly related to its ecut
dependence. I browsed through forum after getting replies, and now have
got some idea about it.
Sincerely,
Madhura.
> Madhura: this ha
Madhura: this has been discussed zilliions of times in this forum, and has to
do with the way symmetry operations are found out by the code. When the
symmetry group of the system is non-symmorphic, only those fractional
translations that are commensurate with the FFT grid are actually found. Thi
Thanks Kun Yin and Lorenezo.
I checked the output files and saw the warnings related to FFT at the
start of the output file for which I get less number of symmetry
operations.
Best wishes for new year,
Madhura.
> Quoting Madhura Marathe :
>> Dear all,
>>
>> While performing convergence cal
Madhura Marathe
? 2010-01-05 12:37:30
pw_forum
???
??? [Pw_forum] ecut dependence of symmetry operations(?)
Dear all,
While performing convergence calculations w.r.t energy cut-off for a bulk
system, I found that the number of symmetry operations detected by a code
is different de
Quoting Madhura Marathe :
> Dear all,
>
> While performing convergence calculations w.r.t energy cut-off for a bulk
> system, I found that the number of symmetry operations detected by a code
> is different depending on the value of ecut. This is very surprising
> because for the same system, the
Dear all,
While performing convergence calculations w.r.t energy cut-off for a bulk
system, I found that the number of symmetry operations detected by a code
is different depending on the value of ecut. This is very surprising
because for the same system, the symmetries should not depend on the
