ABINIT Discussion Forums

Dear Eric In the mean time, I can already tell you that for the non-collinear calculation+soc you have to remove all the symmetries (nsym=1) because the symmetries are not yet validated for non-collinear and fails in some specific cases. You are also going to face more converge problems and you'll h...

Dear Ke Tong, The error message with soc looks indeed a bug. Could you send also the output file to be sure the soc was not switched on? Regarding the gap, I cannot see nor download the tif files you put but I can give the following comments: - it is always better to initialise the spinat to a larg...

Dear ABINIT friends, I am trying to make some calculations with FeO. The DFT+U method is used in the literature to correct for the localized Fe d-electrons. Therefore, Same thing was done within ABINIT by adding a Hubbard potential U to the Fe d electrons. I am using the official recommended pseudop...

Dear Ke Tong, I don't see an option to print the overlap of the spheres when they don't go beyond the max... You could add some writing lines in the source file "src/65_paw/m_paw_tools.F90" where you have the chkpawovlp module, which makes the test of overlaping and print the error messag...

Dear Ke Tong, Quick response: there is also the option pawovlp=-1, which I've forgot to mention in the last posts. Best wishes, Eric Dear Eric Thank you very much for your suggestion. Here is a piece of good news. The problem in this topic has been solved when I set the "pawovlp" to 25. I...

Dear ABINIT friends, I want to calculate the energy barrier of a hopping oxygen atom on a ZrO2(111) surface. The initial and final configurations have been optimized. When I do the string calculation, a strange error occurs. --- !ERROR src_file: m_paw_tools.F90 src_line: 211 mpi_rank: 0 message: | P...

Dear Willem, I agree that this is not convenient to have a stop of the code, a warning would be better. The dev might have been too conservative with this. What I'm doing is to set very large value of pawovlp (e.g. 25) during relaxation because the calculation goes sometimes to crazy jump before fi...

Hi woffermanns, I think you can use VESTA/OVITO/VMD to visualize the string calculations. If you want to use them, you need to convert the *_GSR.nc to supported format by them. At this time, Abipy is your friend. You can get detailed information from m. VESTA can visualize every image conveniently. ...

Hi ryne60,

Anyway, thank you very much!

Dear ryne60,

Thank you for your information.

In addition, do you have some suggestions or tricks about the setting of "iprcel", "diemac" and "diemix"?

Thanks again!

Hi woffermans, it seems the culprit was iprcel; because of this, the first few SCF cycles took so many hours. In my opinion, somehow the following note about iprcel in the online manual is a bit misleading: For non-homogeneous relatively large cells iprcel = 45 will likely give a large improvement ...