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 On 27 July 2010 12:42, Olga Sedelnikova <o.sedelnikova at gmail.com> wrote: > Dear All, > I have a problem with 'vc-relax' option for graphene. I have used david > and cg diagonalization proceedures, different types of smearing and ion and > cell dynamics but all calculations were crashed. > One of my input file: > > &CONTROL > calculation = 'vc-relax', > prefix = 'graphene', > restart_mode='from_scratch' > tstress=.true., > tprnfor=.true., > nstep=45, > etot_conv_thr = 1.0E-4 , > forc_conv_thr = 1.0D-3 , > max_seconds = 36000 , > dt = 100, > / > &SYSTEM > ibrav = 4, > celldm(1)= 4.64833 > celldm(3)=5.447621 > nat = 2, > ntyp = 1, > ecutwfc = 18.0, > nbnd =8, > occupations='smearing' > smearing = 'mv' > degauss = 0.005 > / > &ELECTRONS > conv_thr = 1.0d-7 > electron_maxstep = 70 > diagonalization='cg' > / > &IONS > ion_dynamics='damp' > / > &CELL > cell_dynamics = 'damp-w' , > press=0.00 , > wmass=0.0015 , > / > > ATOMIC_SPECIES > C 12.01100 C.pz-vbc.UPF > ATOMIC_POSITIONS crystal > C 0.00000000 0.00000000 0.50000000 > C 0.33333333 0.66666666 0.50000000 > K_POINTS {automatic} > 6 6 6 0 0 0 > Inthis cause: > > from electrons : error # 1 > charge is wrong > Maybe somebody has already dealed with this problem and can advice the > correct options for graphene. > Any suggestion will be appreciated. > > -- > Best wishes, > Olga Sedelnikova > Nikolaev Institute of Inorganic Chemistry of SB RAS > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- With Kind Regards, Sanjeev K. Gupta -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100727/bbf51329/attachment.htm