how to avoid "WARNING " in relaxation
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kanhere
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how to avoid "WARNING " in relaxation
yes....if you are starting from random wavefunction,its not xpected that it ll be any near to real1.......so u better give a delay(NELMDL tag):"Choosing a 'delay' for starting the charge density update becomes essential in all cases where the SC-convergence is very bad" for more information and why's do refer the manual
Last edited by kanhere on Tue Feb 27, 2007 4:21 pm, edited 1 time in total.
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dtrinkle
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how to avoid "WARNING " in relaxation
All this warning means is that you didn't explicitly specify NELMDL, so it will use the default: see http://cms.mpi.univie.ac.at/vasp/vasp/node104.html. If you grep for NELMDL in your OUTCAR file, it will show you what (default) you're using.
You can set NELMDL explicitly in your INCAR, but if you're fine with the default, you can leave it alone.
BTW: you have START = 0, not ISTART = 0. It also defaults to ICHARG = 2, so you could replace the whole line with "ISTART = 0"
<span class='smallblacktext'>[ Edited Sat Mar 03 2007, 01:16AM ]</span>
You can set NELMDL explicitly in your INCAR, but if you're fine with the default, you can leave it alone.
BTW: you have START = 0, not ISTART = 0. It also defaults to ICHARG = 2, so you could replace the whole line with "ISTART = 0"
<span class='smallblacktext'>[ Edited Sat Mar 03 2007, 01:16AM ]</span>
Last edited by dtrinkle on Sat Mar 03, 2007 12:15 am, edited 1 time in total.