[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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