[Pw_forum] higher cutoff, lower symmetry?
lan haiping
lanhaiping at gmail.com
Fri Aug 4 08:32:43 CEST 2006
Hi, All,
I did 2 'relax' calculations for the same crystal structure with 2 cutoff
wfc : 20.0 Ry and 30.0 Ry.
The output of 30.0 Ry calculation gave such information :
* warning: symmetry operation # 2 not allowed. fractional
translation:
0.0000000 0.0000000 -0.5000000 in crystal coordinates
warning: symmetry operation # 4 not allowed. fractional translation:
0.0000000 0.0000000 0.5000000 in crystal coordinates
*
while no such warnings for 20.0 Ry cutoff calculation.
Is it expected in PWSCF calculations ?
Regards,
Hai-Ping
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