Total Force in band structure calculation OUTCAR
Posted: Mon May 27, 2013 1:07 pm
Hi,
In Band structure calculation (ICHARGE=11) for a fully relaxed geometry, I find rather big forces in the OUTCAR file produced by the band structure run!
why?
______
PBE, KPOINTS converged, I use the relaxed geometry for band structure!
In Band structure calculation (ICHARGE=11) for a fully relaxed geometry, I find rather big forces in the OUTCAR file produced by the band structure run!
why?
______
PBE, KPOINTS converged, I use the relaxed geometry for band structure!