Problem in Al alloy calculations by PAW GGA (Help me plz.)

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powertong · #1 Post by **powertong** » Mon Jul 09, 2012 9:50 am

I had a problem to calculated energy versus volume of Al alloy by used PAW GGA calculation. I just want to knows, who got the same problem ? and which protential is appropriate with this problem ? Help me plz.

#2 Post by **admin** » Mon Jul 09, 2012 11:52 am

Use PAW potentials. These are more accurate. In the second line of POSCAR you can define the cell volume (a number with negative sign).

powertong · #3 Post by **powertong** » Mon Jul 09, 2012 12:12 pm

Yes I see,but the problem is the total energy of Al alloy is crazy. The nature structure have the total enery higher than the high pressure phase of Al alloy. I try LDA,GGA and GGA by Al_h,Its not accurate.