[abinit-forum] band structure calculation for graphene

[jiangx3]

Dear All,

I want to calculate the band structure of graphene with 50 atoms in the supercell. It is not difficult to calculate the band structure of graphene with 2 atoms or 8 atoms in one supercell. However, when I calculate with 50 atoms in one supercell. I got the error always:

Wavefunctions not converged for nnsclo,ikpt= 100 1 max resid= 5.31780E-09
eigenvalues (hartree) for 10 bands
after 101 non-SCF iterations with 4 CG line minimizations
-8.3005E-01 -7.9411E-01 -7.9403E-01 -7.9403E-01 -7.9401E-01 -7.9401E-01
-7.9398E-01 -7.2311E-01 -7.2308E-01 -7.2308E-01
mean kinetic energy (hartree) for 10 bands
after 101 non-SCF iterations with 4 CG line minimizations
2.0417E-01 2.7257E-01 2.7257E-01 2.7257E-01 2.7257E-01 2.7257E-01
2.7256E-01 4.0826E-01 4.0825E-01 4.0826E-01
mean non-local energy (hartree) for 10 bands
after 101 non-SCF iterations with 4 CG line minimizations
4.6908E-01 4.5760E-01 4.5759E-01 4.5759E-01 4.5758E-01 4.5759E-01
4.5758E-01 4.3624E-01 4.3625E-01 4.3624E-01

I attach my input file and output file here. Can anyone help me to solve this problem? I can't figure out what that problem is at all.

[jiangx3]

I can't attach the output file here, since it is too big.

The warning is from the output file

scprqt: WARNING -
nstep= 100 was not enough non-SCF iterations to converge;
maximum residual= 1.724E-07 exceeds tolwfr= 1.000E-12

[khaled06]

Hello
what do to obtain atomic moments when spin-orbit is considered.
when nspden is equal to 4 and nsppol=1, nspinors=2, in this case, i am in the non magnetic case.