Twist averaging and wfn conversion in CRYSTAL09
Posted: Fri Jul 29, 2016 5:35 pm
Dear all,
After generating GRED.dat and KRED.dat as explained in the manual for a 3D system, we need to supply the crysgen.dat file for conversion. Assuming that we want to calculate the primitive unit cell, then the crysgen.dat file should look like this:
QMC
1
1 1 1
END
However, the resulting gwfn.data (attached) file has only one k point in it, so it is not possible to perform twist averaging upon this conversion, because there is only gamma point in gwfn.data file. Similarly, when our simulation cell in CRYSTAL is already a non-primitive unit cell, for the conversion, how should the crysgen.dat file look like to have several k-points to perform twist averaging after CRYSTAL09 calculation?
Thanks a lot,
Kayahan
After generating GRED.dat and KRED.dat as explained in the manual for a 3D system, we need to supply the crysgen.dat file for conversion. Assuming that we want to calculate the primitive unit cell, then the crysgen.dat file should look like this:
QMC
1
1 1 1
END
However, the resulting gwfn.data (attached) file has only one k point in it, so it is not possible to perform twist averaging upon this conversion, because there is only gamma point in gwfn.data file. Similarly, when our simulation cell in CRYSTAL is already a non-primitive unit cell, for the conversion, how should the crysgen.dat file look like to have several k-points to perform twist averaging after CRYSTAL09 calculation?
Thanks a lot,
Kayahan