[Wien] What is the third columns on Case.eosfill

[Stefaan Cottenier]

> 1- In case.eosfill there are three columns. The first is volume, the 
> second is energy, and may I ask what the third one is?

The pressure.

> 2- How we can deduce the optimize a and c for hexagonal case?

1. Optimize volume at constant c/a
2. optimize c/a at the constant volume found in step 1
3. repeat step 1 and 2 until nothing changes any more (2-3 cycles are 
often more than enough).

Stefaan


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