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<DIV><FONT face=Verdana color=#000080 size=2>Dear all,</FONT></DIV>
<DIV><FONT color=#000080>Sorry to bother you again.</FONT></DIV>
<DIV><FONT color=#000080>I want to calculate band structure under electric
field. </FONT><FONT color=#000080>After set dipfield=.true. and other settings
remain unchanged, self-consistent calculation has trouble to converge.
</FONT><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><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></FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV align=left><FONT face=Verdana color=#c0c0c0 size=2>2009-10-12
</FONT></DIV><FONT face=Verdana size=2>
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<DIV><FONT face=Verdana color=#c0c0c0 size=2><SPAN>shypirate</SPAN>
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