[Pw_forum] ion_temperature with vc-relax

Lilong Li lilong at unc.edu
Tue Mar 29 17:58:45 CEST 2005


Dear PWscf users, 

Is there a good way to control ion temperature with vc-relax calculations? I am getting kinetic energy of ions like this with ion_temperature = 'rescaling'

     Ekin =     0.00000000 Ryd   T =    0.0 K  Etot =  -331.97819184
     Ekin =     4.25593718 Ryd   T = ****** K  Etot =  -329.46480034
     Ekin =    21.06231323 Ryd   T = ****** K  Etot =  -304.20215949
     Ekin =   250.44843631 Ryd   T = ****** K  Etot =   -35.00847866
     Ekin = ************** Ryd   T = ****** K  Etot = **************

Obviously the ions get too hot and the cell begins to expand.  I very much appreciate your suggestions. 


Lilong



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