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<DIV><FONT face=Verdana color=#000080 size=2>Thanks fro your quick
reply!</FONT></DIV>
<DIV><FONT color=#000080></FONT> </DIV>
<DIV><FONT color=#000080>In my understanding, dipole correction is electrostatic
interaction between slabs.</FONT></DIV>
<DIV><FONT color=#000080>After set dipfield=.true. and other settings remain
unchanged, self-consistent calculation has trouble to converge.</FONT></DIV>
<DIV><FONT color=#000080>In each self-consistent calculation step, there are
several "c_bands: * eigenvalues not converged" warning messages. And, after
several self-consistent steps, usually 3 steps, program stops with error
message: "too many eigenvalues not converged".</FONT></DIV>
<DIV><FONT color=#000080>Could you give me some advice about this error?
Where may be the error in my input file? number of k-points ? My input
file for pw.x is like this:</FONT></DIV>
<DIV><FONT color=#000080></FONT> </DIV>
<DIV>
<DIV>&control</DIV>
<DIV>calculation = 'relax',</DIV>
<DIV>nstep=200,</DIV>
<DIV>tprnfor = .TRUE.,</DIV>
<DIV>tefield = .TRUE.,</DIV>
<DIV>dipfield = .TRUE.,</DIV>
<DIV>prefix = 'relax',</DIV>
<DIV>pseudo_dir = '/home/ypwang/espresso/pseudo/',</DIV>
<DIV>outdir = './out',</DIV>
<DIV>/</DIV>
<DIV></DIV>
<DIV>&system</DIV>
<DIV>ibrav = 6, celldm(1) = 7.35, celldm(3) = 8, nat = 20, ntyp = 5,</DIV>
<DIV>ecutwfc = 40.0, ecutrho = 480,</DIV>
<DIV>occupations = 'smearing', degauss = 0.005, smearing = 'mv',</DIV>
<DIV>edir =3,</DIV>
<DIV>emaxpos = 0.9,</DIV>
<DIV>eopreg = 0.1,</DIV>
<DIV>eamp = 0.00</DIV>
<DIV>/</DIV>
<DIV></DIV>
<DIV>&electrons</DIV>
<DIV>diagonalization = 'cg'</DIV>
<DIV>mixing_mode = 'local-TF'</DIV>
<DIV>mixing_beta = 0.3</DIV>
<DIV>conv_thr = 1.0d-8</DIV>
<DIV>/</DIV>
<DIV></DIV>
<DIV>&IONS</DIV>
<DIV>bfgs_ndim = 7</DIV>
<DIV>/</DIV>
<DIV></DIV>
<DIV>ATOMIC_SPECIES</DIV>
<DIV>...</DIV>
<DIV> </DIV>
<DIV></DIV>
<DIV></DIV>
<DIV>K_POINTS automatic</DIV>
<DIV>4 4 2 1 1 1</DIV></DIV>
<DIV><FONT color=#000080></FONT> </DIV>
<DIV><FONT color=#000080>Thanks in advance!</FONT></DIV>
<DIV><FONT face=Verdana color=#000080 size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#000080 size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#c0c0c0 size=2>2009-10-10 </FONT></DIV><FONT
face=Verdana color=#000080 size=2>
<HR style="WIDTH: 100px" align=left color=#b5c4df SIZE=1>
</FONT>
<DIV><FONT face=Verdana color=#c0c0c0 size=2><SPAN>shypirate</SPAN>
</FONT></DIV>
<HR color=#b5c4df SIZE=1>
<DIV><FONT face=Verdana size=2><STRONG>发件人：</STRONG> Paolo Giannozzi
</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>发送时间：</STRONG> 2009-10-10 21:21:47
</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>收件人：</STRONG> PWSCF Forum </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>抄送：</STRONG> </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>主题：</STRONG> Re: [Pw_forum] What is the
meaning of dipfield=.true. ? </FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2>
<DIV>On Oct 10, 2009, at 14:07 , shypirate wrote:</DIV>
<DIV></DIV>
<DIV>> But my question is, what is the meaning if I set dipfield=.true. ?</DIV>
<DIV></DIV>
<DIV>did you read the documentation for variable dipfield?</DIV>
<DIV></DIV>
<DIV> If .TRUE. and tefield=.TRUE. a dipole correction is </DIV>
<DIV>also</DIV>
<DIV> added to the bare ionic potential - implements the </DIV>
<DIV>recipe</DIV>
<DIV> of L. Bengtsson, PRB 59, 12301 (1999). See variables </DIV>
<DIV>edir,</DIV>
<DIV> emaxpos, eopreg for the form of the correction, that </DIV>
<DIV>must</DIV>
<DIV> be used only in a slab geometry, for surface </DIV>
<DIV>calculations,</DIV>
<DIV> with the discontinuity in the empty space.</DIV>
<DIV></DIV>
<DIV>> If I use dipfield=.false., all results are wrong, is not it?</DIV>
<DIV></DIV>
<DIV>if you use options without knowing what they do, there are good</DIV>
<DIV>changes that all your results are wrong</DIV>
<DIV></DIV>
<DIV>P.</DIV>
<DIV>--</DIV>
<DIV>Paolo Giannozzi, Dept of Physics, University of Udine</DIV>
<DIV>via delle Scienze 208, 33100 Udine, Italy</DIV>
<DIV>Phone +39-0432-558216, fax +39-0432-558222</DIV>
<DIV></DIV>
<DIV></DIV>
<DIV></DIV>
<DIV>_______________________________________________</DIV>
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