ABINIT Discussion Forums

Thanks for your response! I do usually get an __ABI_MPIABORTFILE__ file when the runs crash, but as you correctly predicted, it is always empty. I was confused as to why it is empty, so your answer does clarify this somewhat. Unfortunately, this makes it more tricky to diagnose the issue. I have sin...

Update!: Okay I have managed to get the SCF loop to behave by changing diemix to 0.1 from 0.7, and it now converges in about 60 steps in the first Broyden iteration (output file is attached). However, I have now encountered a new issue during subsequent SCF convergence loops during the Broyden struc...

Hi, I am trying to relax a 64 atom supercell of CdMnTe using ionmov 2 and optcell 2. When dealing with bulk CdTe, the SCF loop converges and the structure relaxes below my tolerance (10e-4 tolmxf) after a few Broyden iterations - all good! However, once I introduce Mn to the supercell (e.g. Cd0.5Mn0...

Dear Eric, Thank you for your reply and the link to the papers. Relaxing the structures containing the defects does seem to be the common approach in the literature when calculating formation energies and I too observe that it has a significant effect on the formation energies calculated, therefore ...

I am trying to calculate the defect formation energy for a Cd-vacancy ( Vcd ) and Te-antisite ( Tecd ) in CdTe, but I am struggling to get the expected formation energies in line with other works in the literature. I want to ask what the fundamental steps are and the main points that must be conside...

Dear developers, I am trying to make some calculations with CdTe. The DFT+U method is commonly used in the literature to correct for the localised Cd d-electrons. Therefore, I have attempted to do the same thing within Abinit by adding a Hubbard potential U to the Cd 4d electrons. I am using the lat...