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<DIV><FONT face=Arial size=2>Dear all,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>First I relaxed a multi-layer structure, something
like rutile 110 oriented ultra-thin film illustrated in Phys. Rev. B 2004, 70
(3) (<A
title="http://prola.aps.org/abstract/PRB/v70/i3/e035419 CTRL + µ¥»÷ÒÔÏÂÁ´½Ó"
href="http://prola.aps.org/abstract/PRB/v70/i3/e035419">http://prola.aps.org/abstract/PRB/v70/i3/e035419</A>).
I want to calculate the binding energy between different layers. So I
divided the slab into two parts, up and down. The dimension of
the box was remaining the same as the whole relaxed layer slab. the
only difference was the number of atoms in the box. some box missing upper part
of slab and some down. And then I did a scf calculation for each one.
But some scf calculations can't be converged even in 1000
cycles. Also many other scf calculation can be converged in about 30
cycles. How could I deal with the convergence problem?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>thank you for reading</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>vega </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial
size=2>=================================================================================<BR>Vega
Lew (weijia liu)<BR>PH.D Candidate in Chemical Engineering<BR>State Key
Laboratory of Materials-oriented Chemical Engineering<BR>College of Chemistry
and Chemical Engineering<BR>Nanjing University of Technology, 210009, Nanjing,
Jiangsu, China</FONT></DIV></BODY></HTML>