Temperature is not controllable when using Nose-Hoover in CPMD

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  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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The time integration between steps 400 and 405 blew up...It's hard to judge from just this output what happened, but it might be that some constraint failed in the MM part. It's also possible that there was a radical change in electronic state that caused the cpmd algorithm and subsequently the thermostat to fail.


400 -0.9082846295E+02 -0.9658959619E+02 0.21936E+00 0.36844E+01 375.60

   405   0.4742436771E+03  -0.7843817544E+02   0.25848E+01   0.14042E+03       2039.54


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