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Hi,

I was wondering how to use NPT to set the density to what it should be in the literature? or do I wait for it to converge and if I do what should I be looking out for in the OUTCAR to help understand what the density is of the system? Or do I have to calculate it manually?

Cheers,
Jess

Using my manual way I am using the density = mass/volume
the density I want is 0.91074g/mL

So I sub in the equation to get: 0.91074 g/mL = mass / (24 X 10^-24) mL --> I converted 24 A^3 to mL.
I then get a crazy number for the mass

So what I am doing is just going:
0.91074 = mass/(24)
mass = 2185 grams