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keeping the two transversal dimensions fixed, in order
to maintain the lateral separation between adjacent replicas. For
this optimization, we did total-energy and force calculations at a
number of selected lattice parameters by relaxing all the atomic
coordinates until the forces on all atoms were smaller than 300
meV/Å for each selected lattice constant. The optimal a0 values
(Table 1) derive from the quadratic fitting of the total energy profile
as a function of the lattice parameter and estimation of the total
energy minimum
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zdd2008

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wuchenwf(½ð±Ò+2,VIP+0):¸ÐлÄúµÄ½â´ðÌÖÂÛ 10-16 08:42
405963512(½ð±Ò+1,VIP+0): 10-16 10:19
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