[Pw_forum] finding symmetry
yanming_ma at hotmail.com
Fri May 23 16:37:27 CEST 2003
Concerning a problem about finding symmetry in PWSCF.
In my several cases, when I run scf calculation with changing unit cell or
ecutwfc. The code can not find symmetry as many as it should find. The only
reason is I have changed the unit cell or ecutwfc. As Paolo's previous
email about symmetry, this problem is from that the fractional translation
is incompatible with the FFT grid.
Is this behavior of finding less symmetries harmful to the calculation
without concerning the calculating time? How to solve it if I have to fix
the unit cell and ecutwfc?
Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
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