ABINIT Discussion Forums

Dear Salah, Comment regarding the first problem: relaxed ions means you want the effect of atoms moving due to the change of interatomic force constants related to a strain perturbation such that you nee calculation of phonons to get it, see: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.72...

Dear Error123,
The tutorial input file works fine on my side. Which version of Abinit are you using? If it is the latest, could you check that there is no hidden typo in the flag name?
Best wishes,
Eric

Dear Salah,
How the SCF of each DFPT calculations are converged?
Best wishes,
Eric

Hi Marco,
Hard to say... I guess you are running with PAW, right? JTH vs GBRV?
Did you test with increasing nline, or playing with diemac and diemix?
Cheers,
Eric

Dear Kjell, I cannot help you in calculating the formation energy but I would start to not relax the cell parameter as for a concentration going to zero the cell parameter should be the pure bulk one. Additionally, if you have to add a charge to the supercell to get charge neutrality, then 100% sure...

Dear Andy, OK, thank you for testing that, it is good to see that it works for bulk but not with vacuum... I cannot tell you more at this stage, I'll have to test it myself to see what can be wrong or what can be done to get convergence. I' told about this problem to the developers, lets see... Best...

Dear Danny, It is confirmed that the psml+soc is not interfaced in Abinit, I've put this issue in Git with a clear reply: https://gitlab.abinit.org/trunk/abinit/-/issues/103 Thank you for reporting the problem. In the mean time, do you really need to read a psml, are they from pseudodojo? If yes you...

Dear Bo,
I'm not specialist of vdW but the DFPT implementation should be the one corresponding to this paper:
https://journals.aps.org/prb/abstract/1 ... .93.144304
Best wishes,
Eric

Dear Andy,
Another remark: you put 35 bands in your calculation this means, at least with JTH pseudos, that you'll not have any empty bands. If you use metallic occupation, you'll better put more bands (maybe 5-10 more) to be sure things are OK.
Could test this option?
Eric

Dear Qwin, The last error message you report is quite clear I think: you have an unstable phonon mode at Gamma (probably polar) such that the dielectric is not defined. It is possible that the space group in which you are running corresponds to a high-symmetry phase which is not stable and you'll no...

Dear Andy, Did you use a larger tsmear finally and this does not help? Hard to say where the problem can come from, did you try with a different set of atomic data for example (GBRV http://www.physics.rutgers.edu/gbrv/ PAW data set for example) to see if this is related to the pseudo? Also, how the ...

Dear Andy,
Is your system metallic or insulator (CrI3 is not clear depending on the magnetism, structure, etc)?
You use a metallic occupation with the default tsmear, which might be too large for your system?
Best wishes,
Eric

Dear Eric,
I think you need to recompile Abinit because it looks like the path for the libraries have changed in your Ubuntu...
Best wishes,
Eric

Hi Eric, I don't mean to be pedantic, but looking closer at the symmetry relations and then the symmetry characters my run produced, I think the order the matrices are read is different from what you wrote. If symrel prints: symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0...

Dear dbenett1994,
You are not doing a simple relaxation of the cell, right?
It looks like that with imgmov only optcell=0? I'll ask the dev to see if he confirms...
Best wishes,
Eric

Dear Andy,
Same error on the same system?
Regards,
Eric

Dear qwin, OK, this means that you should at least get the epsilon (elec and total) and piezo tensor right now with only Gamma point (if you forget about the phonon dispersion)? Regarding the phonon dispersion, I think you mist one point is that Abinit can use interpolation of phonon dispersion betw...

Dear Le Tuan,
OK, this happens, but if the v. 8.10.3 can do everything you need, you might not need to use the latest version of Abinit?
Best wishes,
Eric

Dear qwin,
At which dataset do you have this error message?
A question: do you only want to compute dielectric constant and piezoelectric tensor? If so, they are only qpt=Gamma (0 0 0) point properties such that you do not need all these different qpt phonons to be calculated.
Best wishes,
Eric

Dear Bo, The combination of occopt=2 and weight of the k-points (wtk) that are not equal for all k-points gives non-neutral cell if you transfer electrons between two k-points that have different weight. If you put an electron (in the conduction) in a k-point k2 that has a weight of, e.g. 1/4 while ...

Dear Bo, I think the 2nd error message tells you one of the problem: It is observed in the input file: mytest.in line number 39, that more than 264 columns are used. This is not allowed. Change this line of your input file. I think you need to split the lonnng occu line into several lines. Best wish...

Dear Gang, I made a test on my local machine and it was strangely crashing when reading chkprim, but it is not the problem... Now it sounds like the rprim you use is indeed the problem, how did you generate it? It looks like that your rprim does not respect some symmetry of the system, if I invert t...

Dear Bo,
could you also deliver the input file since it sounds a problem when reading it?
Best wishes,
Eric

Dear tbraecke,
Sounds like you got a response from private contact with the developer. Could tell us what was the problem and solution?
Best wishes,
Eric

Dear Gang,
Strange indeed, could it be because you put "chkprim 0.0" instead of "chkprim 0"?
Best wishes,
Eric