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Author Topic: Optimize gemetry  (Read 2666 times)

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Offline Tom

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Optimize gemetry
« on: November 25, 2009, 14:13 »
Hello everyone
 I have calculated a two probe system and got the .nc file in 500 kelvin.
Now I want to get the gemetry in 300 kelvin. Do I have to calculate the system again .Whether can I optimize the gemetry from the previous results ?
 I have read the atk manu but it doesn't concern the tempreture,it just mean optimizing the gemetry more precisely,how deal with this situation.
  Thanks a lot.
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Offline zh

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Re: Optimize gemetry
« Reply #1 on: November 25, 2009, 14:30 »
Once again, remind you that the parameter related to temperature in ATK just means the temperature of electrons, rather than that of lattice or atoms. Actually, this parameter related to temperature is used to determine  the occupation number of electrons be means of the Fermi-Dirac function. Please see more discussion in this thread:
http://quantumwise.com/forum/index.php?topic=315.0
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