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Problem in Al alloy calculations by PAW GGA (Help me plz.)
Posted: Mon Jul 09, 2012 9:50 am
by powertong
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.
Problem in Al alloy calculations by PAW GGA (Help me plz.)
Posted: Mon Jul 09, 2012 11:52 am
by admin
Use PAW potentials. These are more accurate. In the second line of POSCAR you can define the cell volume (a number with negative sign).
Problem in Al alloy calculations by PAW GGA (Help me plz.)
Posted: Mon Jul 09, 2012 12:12 pm
by powertong
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.