Lattice constant

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

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sunnyone
Posts: 26
Joined: Fri Mar 01, 2013 11:12 pm

Lattice constant

Post by sunnyone » Mon Mar 11, 2013 11:00 am

dear all..


i need an input for calculating lattice constant of the compound SiGe in zinc blende B3 structure of Ecut 30 Hartree and 12 12 12 grid points .


best regards
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somourad
Posts: 13
Joined: Thu Feb 18, 2010 11:18 am

Re: Lattice constant

Post by somourad » Mon Mar 11, 2013 7:23 pm

Dear sunnyone
Read the lesson 3 in doc\tutorial
best regards

Souadkia Mourad
university 08 Mai 45 Guelma
Algiers
somourad@gmail.com
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