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calculating further properties without reconverging

Posted: Sat Aug 17, 2013 12:17 pm
by sonium
Hi,
is it possible to calculate further properties like partial DOS without having to go through another electronic convergence? My thinking is that the result is already in the WAVECAR file, and based on this shouldn't it be possible to calculate all further properties?
This would be a great timesaver.

calculating further properties without reconverging

Posted: Thu Aug 29, 2013 11:11 am
by admin
usually, the DOS should be calculated on a larger k-point mesh, spanning the complete IBZ. If you did the el-convergence run with a smaller k-mesh you cannot proceed with WAVECAR.
But UNLESS you use hybrid orbitals, you can proceed from the converged charge density (CHGCAR) without re-converging again: please set ICHARG=11
if the k-grid and all other basic parameters are kept as well, you can use WAVECAR in addition (ISTART = 1) to continue