[Wien] [Wien]Some problems about optimize.

[Yu Xie]

When I used "optimize.job" to optimize Os with constant volume and varies c/a,the E-c/a curve was strange.
 
For example,in the 0GPa,first,I used "3% 2% 1% 0.5% 0 -0.5% -1% -2% -3%" to chang c/a,then I got a E-c/a curve a minimum c/a point form the curve.Second,I used "3% 2% 1% 0.5% 0.4% 0.3% 0.2% 0.1% 0 -0.1% -0.2% -0.3% -0.4% -0.5% -1% -2% -3%" to chang c/a,I also got a E-c/a curve and a minimum c/a point.But the two points were quite different.And the energy couldn't fit the curve well,sometimes above it and sometimes below it.
 
Then I tried some other pressures,e.g.:4.97,19.91,50.39...The situation was just like 0GPa.And I compared some c/a which got form the E-c/a curve,some high pressure's c/a was smaller than which is below it.
 
How can this be?Thanks.
 
Happy new year,every wien2k users!





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