ABINIT Discussion Forums

I think I managed to create the unit cell of cubic HfO2 (attached the band structure). Actually I am not quite sure this is the correct band structure as it gives bandgap value (3.8eV) much greater than the theoretical value 3.6eV. How could I fix this band structure? Also, please any hint about how...

I think first I should do convergence on both the values of ecut and acell I did convergence on ecut (attached the convergence curve) The converged ecut value is 80 Ha BTW I found that the converged total energy value is -82.36 Ha ! (Actually this quite a big value) Please if anybody could help am I...

I think if I am going to work on the cubic phase of the HfO2 then the unit cell will consist of three atoms which are Hf of atomic number 72, and the other 2 are oxygen atoms of atomic number 8. Also the atomic position will be defined by the xred variable in ABINIT something like that: xred 0.0 0.0...

Hi Amir, Please I would like to know why you choose the number of atoms like that 30 for Zr 63 for O 2 for Vacancies I knew you have 95 atoms. BTW each Zr is bonded with 2 oxygen atoms so if we have 30 Zr then we are going to have 60 oxygen atoms and 1 of the 60 is going to be a vacancy but total al...

Please I would like to have some hints about how to create an amorphous HfO2 supercell. BTW I am beginner to ABINIT. I think I will approach the problem through the following steps: First, create a unit cell of HfO2. Then, preform ground energy calculations (make convergence on both the acell and ec...

I see I can figure now why we have two equal sign in front of each variable like "natom". But I think after getting the .dbs you can edit it. Right? so at least we have the .dbs file which we can then edit further. That's why we don't have any error concerning "ecut" and "nb...

Hi Vladimir, First, since the python script can detect the data sets in the output files and ask you to enter the number of the data set you want to manipulate, then the parser will go inside the given data set only and will not go through the " Echo of variables that govern the present computa...

Hi Vladimir, Actually to fix this error here is a simple trick that ... I suggest modifying the "AbinitBandStructureMaker.py" file by removing the float before the starter. It works well with me for the .dbs file $ python AbinitBandStructureMaker.py ========================================...

Please read the pdf in the following link.
http://www.gnu-darwin.org/www001/ports-1.5a-CURRENT/science/abinit/work/abinit-5.2.4/doc/users/AbinitBandStructureMaker_manual.pdf
I think you need to edit the .dbs file