[Pw_forum] help about electric field energy
xywu
xywu at imr.ac.cn
Mon Mar 21 04:49:54 CET 2005
Dear All,
I've some questions about electric field in pwscf.
For example, a typical pw.x outfile with sawlike electric field is as
follows:
" total energy = -28.51347695 ryd
estimated scf accuracy < 0.00000015 ryd
band energy sum = -1.13799379 ryd
one-electron contribution = -182.11215176 ryd
hartree contribution = 97.79164443 ryd
xc contribution = -11.20951092 ryd
ewald contribution = 66.27671809 ryd
electric field correction = 0.74246200 ryd
correction for metals = -0.00263879 ryd
convergence has been achieved
"
I want to konw whether the "electric field correction" is the electric
filed energy in the system. If it's not, how to get the electric filed
energy and electric field strength in the system from pp.x.
Please give me some advice.
Thank you in advance!
--
------------------------------------------------------------
Best regards
Xiyong Wu(X.Y.Wu)
Institute of Metal Research (IMR)
the Chinese Academy of Science (CAS)
Shenyang,Liaoning,P.R.China 110016
E_mail:xywu at imr.ac.cn
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