ABINIT Discussion Forums

Hello everybody I am trying to investigate properties of a perovskite compound, experimentally phase undergoes through transition at 4 GPa, I also increase the pressure and I do relaxation to the unit cell for all pressures up to 10 GPa, but my structure keeps the same which is cubic (doesn't underg...

Dear Nawzad, calculate total energy as a function of pressure for both cubic and orthorhombic structures. there will be crossover at some pressure (you said experimental one is 0.4GPa). You have to use the bandgaps corrosponding to minimum energy structure at each pressure. regards -rajaraman Dear ...

Dear Eric Yes band gap reduces with increasing of pressure...but I have seen in references, for example, for CsPbI3 phase transition happens from cubic to orthohombic before 0.4 Gpa, But I have increased pressure up to 1 Gpa, my question is, How I know when phase changes in abinit? Thanks for replyi...

Hi all I want to calculate band gap of a perovskite structure at different pressures, first I did cell optimization of different pressures, then I used optimized lattice constant and relaxed atomic coordinates as inputs to calculate band gap As it's known band gap should increase with increasing pre...

Hi Nawzad, what does "gamma point is not relaxed" mean? Do you get something absurd, 10% off, 20%? Also, first tell us how close you are in lattice and structure. Some datasets may have "finished" all of their iterations, but if the tolerance is not satisfied the results will be...

Dear Matthieu
Thanks for the reply
My results ( Elastic Tensors) do not agree with other available results ...
I have did convergence to ecut, kpt and pawecutdg...
I will increase nband and above input variables...
but optimization finishes without any warning .
Thanks


Nawzad

Hi everybody I am trying to calculate elastic properties of CsPbBr3, I do relaxation to the cell using the following input: ndtset 2 # There are 2 datasets in this calculation # Set 1 : Internal coordinate optimization ionmov1 2 # Use BFGS algorithm for structural optimization ntime1 15 # Maximum nu...

Hi
I know this post is not new, but have anybody solved the problem? I have the same problem with abinit 8.6.3

Regards

Nawzad

Dear Eric Without enable openmpi? you meam not parallelism? if you mean that, it works with running command ( abinit <xx.files>) but very slow because my computer is not powerful I have reinstalled again and confgured using the following command ./configure FC=mpifort CC=mpicc --enable-openmp I have...

Dear Eric

I did that but still same problem I have
I believe i have did configure not correct
with such environment, can you give me an idea about configuring?

Thanks

Nawzad

Dear Nawzad, You have enabled OpenMP in the configure flags (--enable-openmp). Did you submit your calculation using MPI only, both MPI/OpenMP or only OpenMP? Check also what is your OMP_NUM_THREADS value on your machine, because if it is not 1 and that your running only MPI, you will find that 1 C...

Hi everybody I have installed abinit in parallel on my computer which have the following environment: cpu description: CPU product: Intel(R) Core(TM) i7-4790 CPU @ 3.60GHz bus info: cpu@0 version: Intel(R) Core(TM) i7-4790 CPU @ 3.60GHz 8 processor 16 GB RAM and the log file is attached The problem ...

Dear Eric
I have found the problems with my input ..nbands also was not enough...Thanks

ebousquet wrote:Dear Nawzad,
What do you mean by "not the correct result"?
Best wishes,
Eric

Dear Eric

I meant it doesn't give me the correct band structure, just a weird structure

and
I have corrected Rprim to 1 , but stil doesn't work

HI Everybody I am trying to calculate band structure of Cu2ZnSnS4 Kesterites structure, The attached file is my input file abinit is running but doesn't give me correct results,my questions are 1. I gave it same shifts of zinc-blende structure, is that correct? 2. I gave it same sampling of k points...

Hello everybody I am trying to do DFT calculations to a quaternary zinc blend compound using abinit, I have gave 4 atoms to the input file, one atom of each kind with coordinates xangst 0.0 0.0 0.0 0.00000 2.82685 2.82685 2.82685 2.82685 0.00000 1.41342 1.41342 1.41342 but I am getting wrong result!...

Hi everybody I am trying to calculate the band structure of WZ-GaN using GW method, but after a while of running it stopes and gives me the following warnings , comment and error: !WARNING message: | The value ecutwfn= 0.400000E+01 given in the input file leads to the same values for nshwfn and npww...

hi
thanks for replying
it worked thanks a lot

regards

Hi everybody I was working on abinit using fedora 10 long time ago and i was installing abinit using usual way easily now i have trying to install a new virsion of abinit on fedora 25, i get the following error , checking for gfortran... no checking for g95... no checking for xlf95... no checking fo...

Well, you can determine the lattice constants the way you say, but I think it is much easier and more robust to use the ionmov and optcell inputs. Is there a reason why you are doing it directly without making use of ionmov and optcell? Secondly, the Murnahan eqn is not coded in abinit, what you wo...

Hi everybody... I'm trying to determine lattice constant (a) for BN by calculating the total energy for different values of a using ABINIT, then chose the one which correspond the minimum value of energy, Is this convenient way to determine a ?? the second question, Is Murnaghan equation implemented...

Thanks a lot

Thanks dear

Hi everybody...
Why we use the reciprocal (k space) in our calculations and we don't use the real space?

Thanks

Hi everybody...
could anyone tell me the form of the Perdew-Wang92 correlation functional please?
I don't know how look it in abinit
Thanks

Nawzad A.