ABINIT Discussion Forums

Dear Eric,

Thanks for all the information! The implementation corresponds to the one in the thesis, not the PRL paper. The expression of entropy is actually available in the thesis so that would work.

Thanks so much for all your replies.

Best,
Ying Shi

Dear Eric, My understanding is that the smearing types in the PRL paper, as well as in occopt=4 or 5 are all cold smearing but of different flavors. The cases of occopt=4 and occopt=5 correspond to the form in Marzari's thesis: http://theossrv1.epfl.ch/Main/Theses?action=download&upname=Marzari_thes...

Dear Eric,

Thanks for your reply. I am referring to this paper:
https://doi.org/10.1103/PhysRevLett.82.3296
This particular form seems to be recommended compared to the forms in occopt=4 or occopt=5.

Best,
Ying Shi

Hi,

May I ask if it is possible to use a smearing type for metals that are not in the 'occopt' options, e.g. Marzari-Vanderbilt smearing? If I would have to change the code myself to use a different smearing type, what files do I need to change?

Thank you!

Best,
Ying Shi

Dear Eric,

Thanks for your reply. Yes, I may have to hack slightly but the prtvol options seem very useful too.

Best,
Ying Shi

Hi, May I ask if there is an easy way to print out internal variables? Specifically, I am looking at the projection vector variable 'xi' in the subroutine fock2ACE in 66_wfs/m_fock_getghc.F90. This variable has a similar structure as the wavefunction coefficients so perhaps I can use a similar metho...

The problem faced sounds very similar. I will try it out. Thanks!

Hi, I am using Abinit on both the computing clusters and my own desktop and they give vastly different results. An example of the output files from both systems using the same input is attached for your reference. Note that in hpc.out, the total energy jumps from one value to another very different ...

Dear Nawzad, Thanks so much for your reply. What I meant was something similar to having optcell=2. However, optcell=2 allows for full relaxation subject to symmetry imposed in the initial guess structure. Here I do not know the symmetry groups of the materials of interest and wish to find those out...

Hi, I would like to ask if it is possible to perform full atomic position relaxation in Abinit. More specifically what I mean by this is that I do not have information on the space group of crystal structure in mind and wish to allow all atomic positions to relax fully so that the result converges t...

Thanks so much for your reply.

Dear all, I am trying to use the variable 'getden' such that the electronic density obtained from the converged SCF calculation of dataset 1 is used as an initial guess of SCF for dataset 2. Both datasets deal with the same electronic structure calculations. I would expect the energy in dataset 2 sh...

Dear Eric, Thank you so much for your response. I just want to confirm that when you mention unit cell, you are referring to the usual cubic-like unit cell involving 5 atoms. It is also possible to construct a rhombohedral unit cell which in this case would be a primitive unit cell involving 10 atom...

Hi, Thanks for all the posts and replies. I am also interested in performing calculations for rhombohedral phase (R3c) for PZT (PbZrO3/PbTiO3) system. I just want to ask how we can generate the positions of all the ions in a unit cell for this phase? I understand that it is similar, if not identical...

Hi, I am trying to run an Abinit test case v7/t70.in, which implements PAW and GGA (ixc = 11 for dataset 1) and HF exchange (ixc = 40 for dataset 2). However, the code stops running at the beginning of dataset 2. Please find attached the corresponding log file and output file. I'm using the latest v...

Hi, Thank you so much for your posts. I am also trying to implement exact exchange and hybrid functionals. I have some follow-up questions and would really appreciate it if you could shed some light on it. 1) Do you know which functionals work by simply changing the variable 'ixc' and which function...