[Wien] Volume Optimization

Steven Homolya Steven.Homolya at spme.monash.edu.au
Mon Sep 22 00:49:39 CEST 2003

On Sun, 21 Sep 2003 05:16 pm, 翠玉 耿 wrote:
>        I'm doing Volume Optimization of a supercell, (there is 32 atoms,
> and the total k point is 125) I select the volume variations of -7, -4, 0,
> 4, and 7%, everything is ok. While after the Volume ptimization, I plot
> Energy vs. volume curve, it is not smooth at all. Have you experienced
> this, and can you give me any advice? Any comment is welcome.

I found that I get more "noise" in your _converged_ energies when RMT(s) are 
large. E.g. E vs Vol for fcc aluminium with RMT=2.5 is very rough while 
RMT=2.1 is nice and smooth. (Maybe increasing the number mesh points would 
help but I have not tried.)

Steven Homolya
School of Physics and Materials Engineering
Monash University VIC 3800
Tel: INT +61 3 9905 3694
Fax: INT +61 3 9905 3637

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