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
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sonium
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calculating further properties without reconverging
Last edited by sonium on Sat Aug 17, 2013 12:17 pm, edited 1 time in total.
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admin
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calculating further properties without reconverging
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
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
Last edited by admin on Thu Aug 29, 2013 11:11 am, edited 1 time in total.