[QE-users] controtting T in cp.x

[Mahmoud Payami Shabestari]

Dear Experts,

Hi and Happy New Year.



I am experiencing that using Nose thermostat in cp.x is somehow fails to 
control T and I have a large deviations from the target T even using fnosep 
in the midway of natural ionic frequencies.

On the other hand, "rescaling" is quite successful.

Which point should I take care in order to have successful results with 
Nose. I had also used chain to respect ergodicity.

Any comments is highly appreciated.



Best regards,

Mahmoud



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Mahmoud Payami

NSTRI, AEOI, Tehran, Iran


Email: mpayami at aeoi.org.ir
Phone: +98 (0)21 82066504
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