probably your ionic relaxation lead to an unreasonable structure. Please check XDATCAR or OUTCAR for the ionic relaxation 'history'.
--) If the volume and/or the shape of the unic cell have changed significantly, it may be necessary to re-start from CONTCAR (wit a NEW WAVECAR) because the basis sets you started with are not appropriate for that cell anymore.
--) If the relaxation itself lead to an unreasonable result, please change IBRION and/or POTIM.
relaxation question of insulator
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relaxation question of insulator
Last edited by admin on Tue Jan 09, 2007 4:21 pm, edited 1 time in total.