Dear Sanjeev,
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. Can anybody recommend the right options for "vc-relax" calculation of graphite? Thank you, Olga Sedelnikova Nikolaev Institute of Inorganic Chemistry of SB RAS > Please visit this achieve > http://www.democritos.it/pipermail/pw_forum/2006-August/004713.html, and > http://www.democritos.it/pipermail/pw_forum/2008-December/010853.html, > you may find the solution. > Best Regards > Sanjeev > > Dept. of Physics > Bhavnagar University > Gujarat > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100728/5efc99a5/attachment.htm