How to set NSW tag in MD calculation?
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zhuanghl
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How to set NSW tag in MD calculation?
I choose NVT emsemble,but I don't know what is the criterion to set NSW tag,i.e.to make the calculation stop.Any suggestion is welcome.Thanks!
Last edited by zhuanghl on Thu Mar 02, 2006 1:47 pm, edited 1 time in total.
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admin
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How to set NSW tag in MD calculation?
NSW only gives the number of steps, irrespective of whether any kind of convergence is reached. To check for energy convergence, (in a MD run) set EDIFFG to a positive value, depending on the maximum E fluctuations you want to allow for
Last edited by admin on Thu Mar 09, 2006 10:23 am, edited 1 time in total.
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zhuanghl
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How to set NSW tag in MD calculation?
I am still a little confused here.Since, as said in VASP manual(p55)"EDIFFG does not apply for MD-simulations",what does it mean?
Last edited by zhuanghl on Thu Mar 09, 2006 2:21 pm, edited 1 time in total.