Dear Padmaja Patnaik if your cell contains 54 [=2*(3^3)] atoms it is likely a cell with an "a" constant three times the original one. then you should divide by 27 and if you want good matching with the original calculation your k-point grid should also be reduced by a factor of three.
stefano On 04/28/2011 10:23 PM, Padmaja Patnaik wrote: > Dear All > > My calculation involves a zinc blend structure . To generate a supercell I > have expanded the lattice constant 'a' twice in all direction. This I have > done using Exciting code (also known as Elk code). Which gives the primitive > cell involving 54 atoms out of this expanded cell. The scf calculation in > Quantum Espresso gives the total energy for this cell. If I want total > energy/unit cell then dividing the value with 8 (since supercell has 8 unit > cells) will give the correct total energy per unit cell. Am I right? > > Thanking you in advance, > Regards > Padmaja Patnaik > > Research Scholar > > Dept of Physics > > IIT Bombay > > Mumbai, India > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110429/79d5c6d8/attachment-0001.htm
