bandstructure

Total energy, geometry optimization, DFT+U, spin....

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menderes
Posts: 5
Joined: Mon Oct 18, 2010 1:15 pm

bandstructure

Post by menderes » Thu Oct 21, 2010 2:21 pm

hello all,
i am trying to study gasb/inas superlattices ,after bansdtructure calculation abinit gave the Eg=0.0055 eV with FHI psps,but i checked the out.agr file and draw the bandstructure graphics from the values of this file and i saw that Eg=0.16 eV approximately, then i did this calculation by using TM-Psps and i foun Eg=0.26 eV . anyone can say something about the differences of Eg value especially the difference between firsth two values??

menderes
Posts: 5
Joined: Mon Oct 18, 2010 1:15 pm

Re: bandstructure

Post by menderes » Sun Oct 24, 2010 8:09 pm

ok...
i found the reason why this difference appears.... :)

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