I have a problem about PAW_GGA
Posted: Fri Jul 22, 2005 3:29 am
Hello, everyone
I want to calculate GaMnAs system. I want to use PAW_GGA pseudopotential. First, I want to validate PAW_GGA pseudopotential. I calculate bulk GaAs using Ga and As potpaw_GGA. I get that bulk GaAs lattice constant is about 5.76 angstrom, but 5.65 in experiment. Is the LDA resulted? Next, I use Ga and As PAW pseudopotential. I get that bulk GaAs lattice constant is about 5.64 that is very near exmperimental value. Is the PAW_GGA something wrong? Any replies and explains are appreciated. Thanks
Best regard.
zzzhong
Sorry , maybe I should post in physics question. But I donnot know to delete old thread.
<span class='smallblacktext'>[ Edited ]</span>
I want to calculate GaMnAs system. I want to use PAW_GGA pseudopotential. First, I want to validate PAW_GGA pseudopotential. I calculate bulk GaAs using Ga and As potpaw_GGA. I get that bulk GaAs lattice constant is about 5.76 angstrom, but 5.65 in experiment. Is the LDA resulted? Next, I use Ga and As PAW pseudopotential. I get that bulk GaAs lattice constant is about 5.64 that is very near exmperimental value. Is the PAW_GGA something wrong? Any replies and explains are appreciated. Thanks
Best regard.
zzzhong
Sorry , maybe I should post in physics question. But I donnot know to delete old thread.
<span class='smallblacktext'>[ Edited ]</span>