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Dear All,<BR>
<BR>
I am calculating the formation energy of defects by PWSCF. I want to correct the E_vbm(E_vbm is the energy of the valence band maximum) so as to cancel the background charge neutralizing the defective supercell at the charge state q, E_vbm=E_vbm(bulk)+deltaV. Here deltaV is the averaged difference between the local potentials far from the defect in the defective supercell and the corresponding ones in the perfect supercell. <BR>
The question is which one, 1 total potential V_bare+V_H+V_xc, 11 the V_bare+V_H potential or 12 the electric field potential in plot_num, corresponds the above-mentioned "local potentials"?<BR>
<BR>
PS: which is the unit of the potentials in the outfiles, eV or Ry?<BR><SPAN style="WIDOWS: 2; TEXT-TRANSFORM: none; TEXT-INDENT: 0px; BORDER-COLLAPSE: separate; FONT: medium Simsun; WHITE-SPACE: normal; ORPHANS: 2; LETTER-SPACING: normal; COLOR: rgb(0,0,0); WORD-SPACING: 0px; -webkit-text-size-adjust: auto; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px" class=Apple-style-span><PRE>Thanks!</PRE><PRE>regards</PRE><PRE>Jianchun Wu</PRE><PRE> </PRE><PRE> </PRE><PRE> </PRE></SPAN>
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