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<div><font face="courier new,monospace" color="#000066">Dear Sanjeev,</font></div>
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<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US" style="mso-ansi-language: EN-US"><font face="courier new,monospace"><font color="#000066">The problem is not with wrong charge. The error "charge is wrong" appeared only for current options (smearing='mv', dynamics='damp', cg diagonalization). If I use other physically appropriate options I will obtain other errors: problem with davidson diagonalization, too small trust_radius for bfgs method and sometimes error from efirmig.f90 "internal error, cannot braket Ef". I have checked the dynamics of unit cell during vc-relaxation by XCrySDen and found that interlayer distance and bond length in graphite decreased to ~ 2 and 1.2 Angstroms correspondingly. For graphene calculations the unit cell was compressed along the z-axis and C-C bond length decreased. However the "relax" calculation is fine.</font></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US" style="mso-ansi-language: EN-US"><font face="courier new,monospace"><font color="#000066">Can anybody recommend the right options for "vc-relax" calculation of graphite?</font></font></span></p>
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<div><font face="courier new,monospace" color="#000066">Thank you,</font></div>
<div><font face="courier new,monospace" color="#000066"></font> </div><font face="courier new,monospace" color="#000066">Olga Sedelnikova<br>Nikolaev Institute of Inorganic Chemistry of SB RAS</font>
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<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Please visit this achieve<br><a href="http://www.democritos.it/pipermail/pw_forum/2006-August/004713.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2006-August/004713.html</a>, and<br>
<a href="http://www.democritos.it/pipermail/pw_forum/2008-December/010853.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2008-December/010853.html</a>,<br>you may find the solution.<br>Best Regards<br>
Sanjeev<br>
<br>Dept. of Physics<br>Bhavnagar University<br>Gujarat<br><br></blockquote></div>