ABINIT Discussion Forums

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 c...

I am sorry, the input file and output file are here.

Dear all, I am doing a optimization which puts styrene above graphene. But I found it costs much time to calculate because of the big size of the graphene. My input file and output file are attached here. Actually, I already fix the positions of the carbon atoms relatively far away from styrene to s...

Hi Matthieu, Thanks very much! I modify the input variables you pointed out to see if I can get the correct answer. I am doing strained graphene, which means a or b is expanded or compressed, so a and b are different in this condition. I attach the output file here and could you take a look at that?...

I am sorry that the attachment is not easy to read. I tried to attach it in .txt form but the system tells me that this form is not allowed.

Dear All, I want to optimize a strained graphene, which is expanded in y direction(zigzag direction). While, actually, I have to fix the atoms in y-direction, and atoms can move in y and z direction. I attach the input file here. However, I got BUG as followings: fxphas : BUG - The eigenvector numbe...

Dear All, I ran a job which calculates a band structure but error comes out as followings(I am wondering what non-SCF convergence is and why it is that) scprqt: WARNING - nstep= 100 was not enough non-SCF iterations to converge; maximum residual= 1.154E-07 exceeds tolwfr= 1.000E-12 However for the S...