ABINIT Discussion Forums

Hello, Does anyone have recommendations for pseudopotentials for lead titanate that come with the distribution of Abinit? Thus far, I have used: 82pb.960808c_mod 22ti.psp_mod 8o.psp_mod I wasn't satisfied with the final atomic coordinates relative to x-ray data and other DFT results in the literatur...

I've been running several simulations on barium titanate and comparing energy for different atomic coordinate positions near equilibrium. The equilbrium lattice constants look reasonable as well as the qualitative trend of the energy as the atomic coordinates change. BUT, I find that the total energ...

Hello, I've been calculating the energy and stress in a unit cell of barium titanate. I run a clamped ion simulation in the cubic state and several additional simulations using linear increments in ion positions towards tetragonal. I was expecting the stress to be negative near the cubic state indic...

We finally resolved this problem some time ago and I lost track in getting back to post the solution. Here is what we found worked with our system. The missing variable was "CFGFLAGS_BIGDFT". The following commands compiled it without problems. cd $HOME/src rm -rf abinit-7.0.5 && t...

Dear Alain, Thank you very much for your prompt reply. We tried this, but run into a few problems. We're still thinking the source of the problem may be associated with bigdft. Below is an e-mail from our administrator. (I forwarded him your suggestion.) Thanks, Billy --------------------------- It'...

Hello, I've been having trouble compiling and running Abinit in parallel for the past couple of months. In previous 6.XX versions, I was able to compile and execute parallel jobs on our cluster without problem. Since an upgrade by our administers of the cluster, I can only compile and run serial job...