I want to get the accurate total energy and DOS. According to the manual, ismear=-5 is the best.but my calculation is in one-dimensional system. Can I use this method?
it always has this error:
WARNING: DENTET: can't reach specified precision
Number of Electrons is NELECT = 335.963061878347
DAV: 33 -0.771314162860E+03 0.20121E+00 -0.15258E-06 6864 0.316E-03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 336.02918 new 335.96307
many thanks!
ismear=-5 in one-dimensional system
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xinhuanwen
ismear=-5 in one-dimensional system
Last edited by xinhuanwen on Fri Jan 07, 2011 1:04 am, edited 1 time in total.
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huangpengru
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ismear=-5 in one-dimensional system
i aso encountered the same problem, have you resolve it?
Last edited by huangpengru on Thu Jan 13, 2011 6:12 pm, edited 1 time in total.