Dear all,
assume one has performed (for one configuration of ions) a calculation with ISPIN = 2 (the system has an odd number of electrons) and it has shown that magnetization=0.
Now assume one wants to do a MD simulation, starting with the above configuration.
Is it valid to perform this MD run with ISPIN = 1 (for performance reasons), since we already know that the system is not magnetized. Or may it happen that the system shows spin polarization for other configurations than the one tested?
Best,
Brock
<span class='smallblacktext'>[ Edited ]</span>
Calculations with ISPIN=1 after calculation with ISPIN=2 showed magnetization = 0
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brock
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Calculations with ISPIN=1 after calculation with ISPIN=2 showed magnetization = 0
Last edited by brock on Thu Feb 21, 2013 9:35 am, edited 1 time in total.
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support_vasp
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Re: Calculations with ISPIN=1 after calculation with ISPIN=2 showed magnetization = 0
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