I am doing structure relaxation with EDIFFG=-0.01.
Every now and then I get the following message
"aborting loop because EDIFF is reached"
and termination of the structural relaxation
without typical message
"reached required accuracy - stopping structural energy minimisation"
Looks like it is not a normal ending of the atomic relaxation?
convergence
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shurab
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Last edited by shurab on Tue Jun 02, 2009 3:55 pm, edited 1 time in total.
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yuxiao_zihan
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I think you could only get this information "reached required accuracy - stopping structural energy minimisation" when you do dynamics. If you do not set NSW in INCAR and dynamics 'T T T' in POSCAR, you will not get this message.
Last edited by yuxiao_zihan on Wed Jun 10, 2009 12:43 pm, edited 1 time in total.