ABINIT Discussion Forums

dear all users,
i want to plot band structur from the output. we have 300 band in each k-point . i have 36 k-point . i don't know what i will do. please help me.
Best wises.
mustafa

Dear all, I tried several times by change of dilatmx but always it displays this error message: Difference of energy with previous step (new-old): Absolute (Ha)=-4.72926E-01 Relative =-9.83569E-04 fconv : at Broyd/MD step 8, gradients have not converged yet. max grad (force/stress) = 1.8840E-01 > to...

Dear Eric, I tried several times by change of dilatmx but always it displays this error message: Difference of energy with previous step (new-old): Absolute (Ha)=-4.72926E-01 Relative =-9.83569E-04 fconv : at Broyd/MD step 8, gradients have not converged yet. max grad (force/stress) = 1.8840E-01 > t...

Dear Eric,
Thank you for your help. I used it and this improve my boxcut problem.
Regards,
mustafa

Hi abinit user, I am working on structural optimization . but every time I am getting boxcut error. even though I am reducing ecut is not working for me. Please help. here is the content of input file. #Define the methodology to find the minimum ionmov 2 # Use the modified Broyden algorithm ntime 15...