Hello all,
The manual says to get the proper DOS, we need to set up a new calculation with NSW=1 and ISTART=1 by copying the CONTCAR to POSCAR. and set LORBIT tag
1) IS it a compulsory thing that we need to save the WAVECAR from the optimisation run and then use it for DOS calcualtion?
2)or I can jsut copy the CONTCAR to POSCAR and run NSW=1 and ISTART=0 calculation with out the previous WAVECAR?
what difference would the two approaches make?
Thanx in advance
LORBIT=12
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admin
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LORBIT=12
actually, you should start from CHGCAR (ICHARG=11) and CONTCAR and use a denser k-point grid (compared to the scf-run) to calculate the DOS accurately.
WAVECAR can only be used if all calculation parameters match (including the positions, the basis set sizes and the k-grid). If this is the case, it saves computing time to start from WAVECAR, but of course it is not compulsory to do so.
WAVECAR can only be used if all calculation parameters match (including the positions, the basis set sizes and the k-grid). If this is the case, it saves computing time to start from WAVECAR, but of course it is not compulsory to do so.
Last edited by admin on Thu Aug 23, 2007 9:23 am, edited 1 time in total.