ABINIT Discussion Forums

Thanks for the quick reply.
You are right, It looks like I was just missing intel64 at the end my library path.
Everything seems to works fine now.

Best regards,
Olivier

Hello everybody, I am trying to compile the git version abinit 9.0.4 on the cluster beluga. I am able to configure, make and install. I can ask abinit --version or abinit --build. However, whenever I try to start a simulation, I get a Segmentation fault inside the linalg module even while using 1 pr...

Hi, I'm a bit late but I guess it could help others if I post my solution. I've had a similar error during make on version 8.11.8 because my gfortran version was lower than 5 (I had 4.8). I am on Centos7 so I had to install devtools-7 then install gfortran-7. The installation seems to work, still go...

Hi jhr031, I don't know exactly why the diffor is suddenly increasing. First, you should do relaxation if you haven't done it yet on your structure. If it doesn't solve it, it may be because you're trying to converge on a degenerate bands which cause instability. I would recommend increasing the num...

This is probably your problem. You will need to increase it when you're working on a metal. The default value is correct for most insulators. The pseudopotential you use will consider two types of electrons : core electron and valence electron. The core electron are considered stable while the valen...

Hi jhr0311,
What is the value of nband, tsmear and occopt used? I previously had problem with convergence because my nband was too low in a metallic structure.

Cordially, Olivier

Hi jlwindy, I also had problem to converge a DFPT simulation. I had a metal so I needed to use tsmear and nband. I've optimized tsmear with numerous calculation to get a convergence from e-9 to e-13 using nstep=200. Then, I changed the value of nband from 42(I had 29 occupied band) to 72. I've got a...