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About LDIPOL
Posted: Wed Feb 09, 2005 7:51 pm
by nujjj
About the LDIPOL I have another question, so the manual talkes about obtain preconverge result first and then turn on LDIPOL so that it can fastly reach convergence. So does it mean that I have to turn on the writing flag of WAVECAR?
About LDIPOL
Posted: Thu Feb 17, 2005 2:39 am
by a.soon
Hi,
From what I understand, to deal with an asym slab, setting LDIPOL=T and IDIPOL=3 (given that the z-axis sym is broken) should be sufficient. This seemed to give reasonable results.
Regards,
Aloysius
About LDIPOL
Posted: Mon Apr 11, 2005 1:41 pm
by admin
LDIPOL need not be set for asymmetric slabs, right.
Yes, it improves the convergence speed if the WAVECARS are kept (which is
default) and read for the next step
-- set ISTART = 1, and
-- do not forget to start with CONTCAR of the previous ionic step (copy
it to POSCAR and continue)
About LDIPOL
Posted: Mon Aug 15, 2005 1:05 pm
by konglt
"LDIPOL need not be set for asymmetric slabs, right. "
I am confused with this sentense and what has been said in the manual. Should I set LDIPOL=.TRUE. in the INCAR fiel or not on earth?
Thanks.
<span class='smallblacktext'>[ Edited Mon Aug 15 2005, 03:49PM ]</span>