On Sun, 2021-01-31 at 06:39 +0000, Husak Michal wrote: > Forget this method. > Get a CIF file for the structure you want to stady and > use the space group based crystal definition ...
I completely disagree. What Valeria described is all correct. The question to answer is this: why is the total energy with ibrav=3 twice smaller than that for ibrav=0 with two atoms in the unit cell. With ibrav=3, there is one atom per primitive bcc unit cell, whereas with ibrav=0 the bcc crystal was described as primitive-cubic with two atoms per unit-cell. In xcrysden these are called primitive vs conventional cell mode. To understand the difference, load the ibrav=3 input in xcrysden and switch between the two (i.e. Display-->Primitive Cell Mode vs. Display-->Conventional Cell Mode). Best regards, Tone -- Jožef Stefan Institute, Ljubljana, Slovenia _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
