I want to calculate a bulk material under external electric field, I added some parameters as follows:
EFIELD=0.1, IDIPOL=3, LDIPOL=.TRUE.
but electronic steps oscilated heavily, and no hope to get convergence. like below:
DAV: 58 -0.356395633800E+04 -0.43192E+03 -0.42057E+02 3072 0.349E+01 0.176E+02
DAV: 59 -0.391697286156E+04 -0.35302E+03 -0.10317E+02 3776 0.261E+01 0.178E+02
DAV: 60 -0.441043712163E+04 -0.49346E+03 -0.96778E+01 3456 0.222E+01
1 F= -.44104371E+04 E0= -.44104371E+04 d E =0.000000E+00
when arriving at 60th step, the calculation halted.
I have no idea how to improve the convergence of the electronic step.
Any opinion on this point will be highly appreciated. Thanks in advance.
external electric field problem!
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zhongchangwang
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external electric field problem!
Last edited by zhongchangwang on Fri Nov 10, 2006 4:49 am, edited 1 time in total.
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admin
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external electric field problem!
electric fields must only be applied along directions without infinite translational symmetry (eg along a surface normal)
Last edited by admin on Wed Nov 15, 2006 1:06 pm, edited 1 time in total.
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zhongchangwang
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external electric field problem!
Thanks! I got it, does anyone know how to calculate a bulk material under bias application? since I have already got the activation energy barrier through NEB, I want futher to investigate the influence of electic field on energy barrier. Thanks for your attention!
Last edited by zhongchangwang on Sat Nov 18, 2006 4:18 am, edited 1 time in total.