[QE-users] QE 6.4 - ions section with calculation=relax is showing Warning Message

barunachalam barunachalam at cdac.in
Tue Dec 17 13:06:53 CET 2019


Dear Sir,

I would like to know whether QE 6.4 supports the following section,

&ions
calculation='relax'
ion_dynamics='damp',
ion_velocities='zero',
ion_radius(1)=1.0,
ion_damping=0.01


Command to Run : pw.x < pt.relax.in

If i include the above section, I am getting the following warning message,
Warning: card &IONS ignored
Warning: card CALCULATION='RELAX' ignored
Warning: card ION_DYNAMICS='DAMP', ignored
Warning: card ION_VELOCITIES='ZERO', ignored
Warning: card ION_RADIUS(1)=1.0, ignored
Warning: card ION_DAMPING=0.01 ignored
Warning: card / ignored

Kindly suggest me the solution to fix the error.

Thanks and Regards,
B.Arunachalam
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