[Pw_forum] finding symmetry

ma Yanming yanming_ma at hotmail.com
Fri May 23 16:37:27 CEST 2003

Hi, all,

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?

Best Wishes!

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6

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